path: root/5x_cv/csv/MDD_electronic_cpsa.csv

SMILES,THSA,RNCG,WPSA-2,DPSA-3,bpol,WPSA-3,nHBAcc,RPSA,RNCS,RPCG,apol,FNSA-1,FPSA-1,nHBDon,RPCS,FNSA-2,FPSA-2,PNSA-1,PPSA-1,RHSA,FNSA-3,FPSA-3,PNSA-2,PPSA-2,WNSA-1,PNSA-3,PPSA-3,WNSA-2,WNSA-3,TPSA,DPSA-1,WPSA-1,DPSA-2
InChI%3D1S%2FC22H25N3O4S%2Fc1-2-29-22%2827%2923-16-7-8-20-18%2815-16%2925%2817-5-3-4-6-19%2817%2930-20%2921%2826%299-10-24-11-13-28-14-12-24%2Fh3-8%2C15H%2C2%2C9-14H2%2C1H3%2C%28H%2C23%2C27%29, 637.064270019531, 0.157128661870956, 905.1474609375, 67.0604553222656, 39.68017578125, 20.9667148590088, 7.0, 0.152581334114075, 3.72307181358337, 0.117727920413017, 64.7978286743164, 0.334996223449707, 0.665003776550293, 1.0, 0.622000575065613, -0.806797683238983, 1.6015807390213, 251.840255737305, 499.93017578125, 0.847418665885925, -0.0521045662462711, 0.037098802626133, -606.526672363281, 1204.02099609375, 189.326065063477, -39.1706733703613, 27.8897819519043, -455.968811035156, -29.4473552703857, 114.70613861084, 248.089920043945, 375.832733154297, 1810.54772949219
InChI%3D1S%2FC17H22NOS2.BrH%2Fc1-18%282%2911-13%2810-14%2812-18%2919-3%2917%2815-6-4-8-20-15%2916-7-5-9-21-16%3B%2Fh4-9%2C14H%2C10-12H2%2C1-3H3%3B1H%2Fq%2B1%3B%2Fp-1, , , , , 33.1665534973145, , 1.0, , , , 55.3414459228516, , , 0.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC26H27NO10%2Fc1-9-21%2830%2913%2827%296-16%2836-9%2937-15-8-26%2835%2C10%282%2928%297-12-18%2815%2925%2834%2920-19%2823%2812%2932%2922%2831%2911-4-3-5-14%2829%2917%2811%2924%2820%2933%2Fh3-5%2C9%2C13%2C15-16%2C21%2C29-30%2C32%2C34-35H%2C6-8%2C27H2%2C1-2H3%2Ft9-%2C13%3F%2C15-%2C16-%2C21%2B%2C26-%2Fm0%2Fs1, 497.937194824219, 0.0990851297974586, 1469.94287109375, 119.428634643555, 35.5625877380371, 29.1951999664307, 8.0, 0.368902713060379, 2.68356204032898, 0.0556113012135029, 72.8834075927734, 0.397834748029709, 0.602165281772614, 6.0, 0.169772550463676, -1.56002283096313, 2.36126065254211, 313.892517089844, 475.109771728516, 0.631097316741943, -0.10446859151125, 0.0468980632722378, -1230.86157226562, 1863.04016113281, 247.661911010742, -82.4259567260742, 37.0026817321777, -971.152587890625, -65.0342712402344, 291.065093994141, 161.217254638672, 374.862701416016, 3093.90161132812
InChI%3D1S%2FC7H8O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5%2C8H%2C6H2, 292.626617431641, 0.549271106719971, 57.1518402099609, 39.5642852783203, 8.74565601348877, 6.87144184112549, 1.0, 0.195845574140549, 20.1164054870605, 0.295233070850372, 18.4563446044922, 0.393789976835251, 0.606209993362427, 1.0, 10.2277965545654, -0.280364483594894, 0.431600004434586, 143.297653198242, 220.595932006836, 0.804154396057129, -0.0568330362439156, 0.0518918447196484, -102.022834777832, 157.05647277832, 52.145092010498, -20.6811752319336, 18.8831100463867, -37.1254539489746, -7.52574682235718, 71.2669448852539, 77.2982788085938, 80.2734375, 259.079315185547
InChI%3D1S%2FC11H17NO%2Fc1-9%2812-2%298-10-6-4-5-7-11%2810%2913-3%2Fh4-7%2C9%2C12H%2C8H2%2C1-3H3, 423.388153076172, 0.360965967178345, 145.537689208984, 25.4494781494141, 21.1605186462402, 7.4875226020813, 1.0, 0.0328088589012623, 1.35694682598114, 0.126433148980141, 32.5974807739258, 0.213059276342392, 0.786940693855286, 1.0, 2.12568974494934, -0.205627471208572, 0.759491086006165, 93.2667541503906, 344.483489990234, 0.967191159725189, -0.0190632082521915, 0.0390737727284431, -90.0134735107422, 332.467407226562, 40.8275413513184, -8.3449239730835, 17.1045532226562, -39.4034194946289, -3.65299272537231, 14.3620853424072, 251.216735839844, 150.797729492188, 422.480865478516
InChI%3D1S%2FC5H11NO2%2Fc1-3-5%282%294-8-6-7%2Fh5H%2C3-4H2%2C1-2H3, 308.463470458984, 0.410264253616333, 40.4069595336914, 18.612361907959, 13.5792770385742, 2.91977405548096, 0.0, 0.0319948196411133, 4.18282175064087, 0.193512484431267, 18.8387222290039, 0.246076211333275, 0.753923773765564, 0.0, 5.44863891601562, -0.12988118827343, 0.397927612066269, 78.4143753051758, 240.244522094727, 0.968005180358887, -0.0296544916927814, 0.0287539251148701, -41.3877944946289, 126.803176879883, 24.9874382019043, -9.44966793060303, 9.16269397735596, -13.1885900497437, -3.01122069358826, 10.1954336166382, 161.830154418945, 76.5560607910156, 168.190963745117
InChI%3D1S%2FC21H28N2O5%2Fc1-23%282%2910-11-28-17-8-6-15%287-9-17%2914-22-21%2824%2916-12-18%2825-3%2920%2827-5%2919%2813-16%2926-4%2Fh6-9%2C12-13H%2C10-11%2C14H2%2C1-5H3%2C%28H%2C22%2C24%29, 740.939208984375, 0.135799378156662, 1428.177734375, 70.5742568969727, 41.5737953186035, 31.0638618469238, 3.0, 0.119373418390751, 2.63757514953613, 0.086167111992836, 61.840202331543, 0.207904860377312, 0.792095124721527, 1.0, 0.627137541770935, -0.529526829719543, 2.01744031906128, 174.926422119141, 666.450866699219, 0.880626559257507, -0.0399987101554871, 0.0438807345926762, -445.531860351562, 1697.42846679688, 147.179122924805, -33.6540069580078, 36.9202537536621, -374.860382080078, -28.3157176971436, 100.438079833984, 491.524444580078, 560.736633300781, 2142.96020507812
InChI%3D1S%2FC18H37N5O9%2Fc19-3-9-8%2825%292-7%2822%2917%2829-9%2931-15-5%2820%291-6%2821%2916%2814%2815%2928%2932-18-13%2827%2911%2823%2912%2826%2910%284-24%2930-18%2Fh5-18%2C24-28H%2C1-4%2C19-23H2%2Ft5-%2C6%2B%2C7%3F%2C8-%2C9%3F%2C10%2B%2C11-%2C12%2B%2C13%2B%2C14-%2C15%3F%2C16-%2C17%2B%2C18%3F%2Fm0%2Fs1, 402.203552246094, 0.0792551934719086, 1531.86804199219, 113.564552307129, 44.8126602172852, 29.2286605834961, 14.0, 0.394346684217453, 1.53934073448181, 0.0424406640231609, 69.0693435668945, 0.299455970525742, 0.700544059276581, 10.0, 0.0, -1.48482501506805, 3.47358345985413, 198.863357543945, 465.218780517578, 0.605653285980225, -0.104732416570187, 0.066277377307415, -986.045715332031, 2306.74487304688, 132.061599731445, -69.5509262084961, 44.0136222839355, -654.815368652344, -46.1875305175781, 261.878601074219, 266.355438232422, 308.943481445312, 3292.79052734375
InChI%3D1S%2FC14H14N2O%2Fc1-14%282%2C12-6-4-8-16-10-12%2913%2817%2911-5-3-7-15-9-11%2Fh3-10H%2C1-2H3, 370.034759521484, 0.260557681322098, 158.46858215332, 40.4587860107422, 18.9028987884521, 7.12233924865723, 3.0, 0.178891509771347, 6.90838003158569, 0.154969215393066, 36.9771003723145, 0.305271565914154, 0.694728434085846, 0.0, 0.0, -0.342870801687241, 0.780295789241791, 137.571441650391, 313.081237792969, 0.821108520030975, -0.0547079592943192, 0.0350702404975891, -154.515655517578, 351.642395019531, 61.996940612793, -24.6542892456055, 15.804497718811, -69.6328964233398, -11.1105213165283, 80.6179351806641, 175.509796142578, 141.090896606445, 506.158050537109
InChI%3D1S%2FC12H12N2O2S%2Fc13-9-1-5-11%286-2-9%2917%2815%2C16%2912-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2, 388.019866943359, 0.219285652041435, 194.690841674805, 56.7027473449707, 18.2744846343994, 11.9279918670654, 4.0, 0.227316170930862, 4.79220342636108, 0.149826481938362, 35.8255157470703, 0.440230935811996, 0.559769034385681, 2.0, 0.0903732031583786, -0.607173681259155, 0.772042572498322, 221.071472167969, 281.100128173828, 0.77268385887146, -0.0656148791313171, 0.0473002046346664, -304.905364990234, 387.697845458984, 111.015815734863, -32.9499282836914, 23.7528209686279, -153.114822387695, -16.5465183258057, 114.151725769043, 60.0286445617676, 141.160491943359, 692.603210449219
InChI%3D1S%2FC18H21NO3%2Fc1-19-8-7-18-11-4-5-13%2820%2917%2818%2922-16-14%2821-2%296-3-10%2815%2816%2918%299-12%2811%2919%2Fh3-6%2C11-13%2C17%2C20H%2C7-9H2%2C1-2H3%2Ft11%3F%2C12%3F%2C13-%2C17%3F%2C18%2B%2Fm0%2Fs1, 456.269134521484, 0.234410539269447, 303.259674072266, 54.3054542541504, 21.1168975830078, 12.7904510498047, 2.0, 0.171848431229591, 12.2566699981689, 0.142792284488678, 44.5211029052734, 0.345323741436005, 0.654676258563995, 1.0, 2.19540619850159, -0.526977360248566, 0.999061286449432, 190.255706787109, 360.693115234375, 0.82815158367157, -0.056430172175169, 0.0421369709074497, -290.337554931641, 550.431640625, 104.821159362793, -31.0901374816895, 23.2153148651123, -159.961151123047, -17.1290740966797, 94.6796951293945, 170.437408447266, 198.723449707031, 840.769226074219
InChI%3D1S%2FC29H39FO7%2Fc1-6-8-25%2835%2937-29%2823%2833%2916-36-24%2834%297-2%2917%283%2913-21-20-10-9-18-14-19%2831%2911-12-26%2818%2C4%2928%2820%2C30%2922%2832%2915-27%2821%2C29%295%2Fh11-12%2C14%2C17%2C20-22%2C32H%2C6-10%2C13%2C15-16H2%2C1-5H3%2Ft17-%2C20-%2C21%3F%2C22-%2C26-%2C27-%2C28%3F%2C29-%2Fm0%2Fs1, 641.815124511719, 0.129770293831825, 1497.49780273438, 76.3709487915039, 51.5020713806152, 24.073694229126, 7.0, 0.223263636231422, 2.3911247253418, 0.0873289033770561, 83.2159271240234, 0.269159525632858, 0.730840504169464, 1.0, 0.0, -0.807756960391998, 2.19327735900879, 222.405776977539, 603.891479492188, 0.776736378669739, -0.0571665018796921, 0.0352590084075928, -667.447387695312, 1812.29907226562, 183.773284912109, -47.2365264892578, 29.1344223022461, -551.509948730469, -39.0314102172852, 184.482147216797, 381.485717773438, 498.993896484375, 2479.74658203125
InChI%3D1S%2FC23H31FO6%2Fc1-13%2825%2930-12-19%2828%2922%2829%299-7-16-17-5-4-14-10-15%2826%296-8-20%2814%2C2%2923%2817%2C24%2918%2827%2911-21%2816%2C22%293%2Fh10%2C16-18%2C27%2C29H%2C4-9%2C11-12H2%2C1-3H3%2Ft16%3F%2C17-%2C18-%2C20-%2C21-%2C22-%2C23%3F%2Fm0%2Fs1, 548.037780761719, 0.151620090007782, 1034.53576660156, 76.0643615722656, 39.8824157714844, 19.8777141571045, 6.0, 0.251811772584915, 2.92326426506042, 0.100590132176876, 66.5195846557617, 0.249340906739235, 0.750659108161926, 2.0, 1.47731900215149, -0.640467405319214, 1.92817401885986, 182.638854980469, 549.84765625, 0.748188197612762, -0.0667958408594131, 0.0370482057332993, -469.133728027344, 1412.36145019531, 133.780502319336, -48.9270515441895, 27.1373119354248, -343.634124755859, -35.8384056091309, 184.44873046875, 367.208801269531, 402.756011962891, 1881.49523925781
InChI%3D1S%2FC10H12ClN5O3%2Fc11-10-14-8%2812%297-9%2815-10%2916%283-13-7%296-1-4%2818%295%282-17%2919-6%2Fh3-6%2C17-18H%2C1-2H2%2C%28H2%2C12%2C14%2C15%29%2Ft4-%2C5%3F%2C6%2B%2Fm0%2Fs1, 372.684722900391, 0.164294123649597, 398.680725097656, 81.4955215454102, 22.2608985900879, 18.7261638641357, 8.0, 0.295119524002075, 4.31395530700684, 0.107996188104153, 37.0211029052734, 0.40375691652298, 0.59624308347702, 4.0, 1.13777208328247, -0.965761065483093, 1.42617571353912, 213.474533081055, 315.245910644531, 0.704880475997925, -0.0871493145823479, 0.0669879466295242, -510.617584228516, 754.048278808594, 112.868347167969, -46.0776214599609, 35.417896270752, -269.973968505859, -24.3621807098389, 156.035720825195, 101.771362304688, 166.676940917969, 1264.66589355469
InChI%3D1S%2FC12H13N3O2%2Fc1-9-7-11%2815-17-9%2912%2816%2914-13-8-10-5-3-2-4-6-10%2Fh2-7%2C13H%2C8H2%2C1H3%2C%28H%2C14%2C16%29, 409.775970458984, 0.188815116882324, 245.743087768555, 45.6077041625977, 20.7985191345215, 9.57904815673828, 3.0, 0.142101854085922, 4.56527709960938, 0.147605985403061, 37.3594818115234, 0.316377639770508, 0.683622360229492, 3.0, 0.557041108608246, -0.498481810092926, 1.07710945606232, 151.118103027344, 326.532958984375, 0.8578981757164, -0.0534976571798325, 0.0419856496155262, -238.100372314453, 514.482482910156, 72.1817245483398, -25.5532131195068, 20.0544910430908, -113.728897094727, -12.2055187225342, 67.8750991821289, 175.414840698242, 155.968811035156, 752.582824707031
InChI%3D1S%2FC6H12O6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-12H%2Ft1-%2C2%2B%2C3-%2C4%3F%2C5%3F%2C6%2B, 98.100715637207, 0.16666667163372, 169.597152709961, 83.85791015625, 13.118483543396, 10.4452419281006, 6.0, 0.718692421913147, 4.00602674484253, 0.0905977115035057, 23.3735160827637, 0.399419844150543, 0.600580155849457, 6.0, 1.67752122879028, -0.927461385726929, 1.39455986022949, 139.290130615234, 209.440979003906, 0.281307607889175, -0.154576897621155, 0.0858889147639275, -323.434631347656, 486.326416015625, 48.5748023986816, -53.9057731628418, 29.9521369934082, -112.791717529297, -18.798620223999, 250.630401611328, 70.1508560180664, 73.0385894775391, 809.761047363281
InChI%3D1S%2FC13H24N4O3S%2Fc1-13%282%2C3%2914-8-10%2818%299-20-12-11%2815-21-16-12%2917-4-6-19-7-5-17%2Fh10%2C14%2C18H%2C4-9H2%2C1-3H3%2Ft10-%2Fm0%2Fs1, 491.279205322266, 0.168753504753113, 640.462219238281, 49.4075660705566, 40.6817970275879, 13.408088684082, 7.0, 0.14079262316227, 5.06542730331421, 0.0912652835249901, 51.2562026977539, 0.14980061352253, 0.850199401378632, 4.0, 0.835855662822723, -0.345164060592651, 1.9589923620224, 85.6532821655273, 486.128601074219, 0.859207391738892, -0.0453982725739479, 0.0410115383565426, -197.358551025391, 1120.11633300781, 48.9749946594238, -25.9579105377197, 23.4496555328369, -112.846046447754, -14.8422632217407, 80.5026702880859, 400.475311279297, 277.959533691406, 1317.47485351562
InChI%3D1S%2FC17H19ClN2S%2Fc1-19%282%2910-5-11-20-14-6-3-4-7-16%2814%2921-17-9-8-13%2818%2912-15%2817%2920%2Fh3-4%2C6-9%2C12H%2C5%2C10-11H2%2C1-2H3, 622.53125, 0.273060262203217, 282.190948486328, 37.2951164245605, 27.4309329986572, 11.7443933486938, 2.0, 0.0117818471044302, 1.35110437870026, 0.0656239092350006, 49.869068145752, 0.37127959728241, 0.62872040271759, 0.0, 0.544838845729828, -0.419923365116119, 0.711093127727509, 233.888793945312, 396.064453125, 0.988218128681183, -0.0296082887798548, 0.0295947026461363, -264.532073974609, 447.955413818359, 147.339004516602, -18.6518383026123, 18.6432781219482, -166.642837524414, -11.7497854232788, 7.42201280593872, 162.175659179688, 249.502075195312, 712.487487792969
InChI%3D1S%2FC22H28N2O2%2Fc1-17-5-3-4-15-24%2817%2916-14-18-6-10-20%2811-7-18%2923-22%2825%2919-8-12-21%2826-2%2913-9-19%2Fh6-13%2C17H%2C3-5%2C14-16H2%2C1-2H3%2C%28H%2C23%2C25%29, 614.557556152344, 0.193593204021454, 657.9912109375, 53.114372253418, 35.8257942199707, 19.8114948272705, 3.0, 0.123550973832607, 3.35760879516602, 0.121865406632423, 61.1942024230957, 0.256909161806107, 0.743090808391571, 1.0, 2.90349769592285, -0.462685585021973, 1.33828389644623, 180.142227172852, 521.048095703125, 0.876449048519135, -0.0354543998837471, 0.0402944684028625, -324.430633544922, 938.391723632812, 126.313980102539, -24.8602809906006, 28.2540893554688, -227.48762512207, -17.4317874908447, 86.6327438354492, 340.905883789062, 365.353881835938, 1262.82238769531
InChI%3D1S%2FC19H15NO6%2Fc1-11%2821%2910-15%2812-6-8-13%289-7-12%2920%2824%2925%2917-18%2822%2914-4-2-3-5-16%2814%2926-19%2817%2923%2Fh2-9%2C15%2C22H%2C10H2%2C1H3, 538.278259277344, 0.202425226569176, 431.125823974609, 65.370491027832, 23.6725196838379, 12.9912633895874, 3.0, 0.154128178954124, 4.51387023925781, 0.142673119902611, 50.6874809265137, 0.443369805812836, 0.556630194187164, 1.0, 0.130119442939758, -0.848005712032318, 1.06463181972504, 282.142425537109, 354.216735839844, 0.845871806144714, -0.0706448629498482, 0.0320809185504913, -539.63623046875, 677.488220214844, 179.543930053711, -44.9555053710938, 20.4149856567383, -343.402435302734, -28.6078472137451, 98.0808792114258, 72.0742950439453, 225.409057617188, 1217.12438964844
InChI%3D1S%2FC7H8ClN3O4S2%2Fc8-4-1-5-7%282-6%284%2916%289%2C12%2913%2917%2814%2C15%2911-3-10-5%2Fh1-2%2C10-11H%2C3H2%2C%28H2%2C9%2C12%2C13%29, 257.649749755859, 0.162140786647797, 135.33219909668, 67.2936401367188, 22.7776565551758, 8.39383029937744, 7.0, 0.424604386091232, 1.37055146694183, 0.144470155239105, 32.1423454284668, 0.599520981311798, 0.400479048490524, 3.0, 0.145237237215042, -1.01041412353516, 0.674955070018768, 268.452545166016, 179.325866699219, 0.575395584106445, -0.108420006930828, 0.0418633408844471, -452.441650390625, 302.230285644531, 120.207252502441, -48.5481376647949, 18.7455005645752, -202.593597412109, -21.7388076782227, 190.128677368164, -89.1266708374023, 80.2982559204102, 754.671936035156
InChI%3D1S%2FC28H44O3%2Fc1-3-4-5-6-7-8-9-10-27%2830%2931-26-16-15-25-24-13-11-20-19-21%2829%2912-14-22%2820%2923%2824%2917-18-28%2825%2C26%292%2Fh19%2C22-26H%2C3-18H2%2C1-2H3%2Ft22-%2C23%2B%2C24%3F%2C25-%2C26-%2C28-%2Fm0%2Fs1, 700.813903808594, 0.169475436210632, 982.596069335938, 49.1683464050293, 51.9331092834473, 16.3062839508057, 3.0, 0.124417833983898, 0.260629296302795, 0.142029538750648, 81.0248947143555, 0.166577383875847, 0.833422601222992, 0.0, 0.375197559595108, -0.306559056043625, 1.53378117084503, 133.328140258789, 667.069519042969, 0.875582158565521, -0.0359766408801079, 0.0254532564431429, -245.369155883789, 1227.63488769531, 106.715538024902, -28.7956199645996, 20.3727264404297, -196.39289855957, -23.0479469299316, 99.583740234375, 533.741394042969, 533.9208984375, 1473.00402832031
InChI%3D1S%2FC14H11NO5%2Fc1-8-2-4-9%285-3-8%2913%2817%2910-6-11%2815%2819%2920%2914%2818%2912%2816%297-10%2Fh2-7%2C16%2C18H%2C1H3, 424.519256591797, 0.223688021302223, 251.01887512207, 70.2512817382812, 14.2392768859863, 13.2515907287598, 1.0, 0.230032086372375, 6.81630754470825, 0.136321619153023, 37.0847244262695, 0.483580440282822, 0.516419589519501, 2.0, 1.22739541530609, -0.773255288600922, 0.825765788555145, 266.620452880859, 284.726196289062, 0.769967913627625, -0.0838244408369064, 0.0435931757092476, -426.331726074219, 455.283203125, 147.000305175781, -46.2163276672363, 24.0349521636963, -235.056579589844, -25.4812183380127, 126.827423095703, 18.1057510375977, 156.982849121094, 881.614929199219
InChI%3D1S%2FC21H23BrFNO2%2Fc22-18-7-5-17%286-8-18%2921%2826%2911-14-24%2815-12-21%2913-1-2-20%2825%2916-3-9-19%2823%2910-4-16%2Fh3-10%2C26H%2C1-2%2C11-15H2, 590.827819824219, 0.227344423532486, 499.7177734375, 67.9860534667969, 30.5747604370117, 18.5834007263184, 3.0, 0.175435245037079, 4.57100486755371, 0.124772988259792, 58.6072387695312, 0.424933135509491, 0.575066864490509, 1.0, 2.32687735557556, -0.719208300113678, 0.973312795162201, 304.478607177734, 412.054382324219, 0.824564754962921, -0.0586866103112698, 0.0361953526735306, -515.336486816406, 697.410705566406, 218.168960571289, -42.0508918762207, 25.9351654052734, -369.255584716797, -30.1308498382568, 125.705139160156, 107.575759887695, 295.250549316406, 1212.74719238281
InChI%3D1S%2FC11H12N2O2%2Fc1-2-13-10%2814%299%2812-11%2813%2915%298-6-4-3-5-7-8%2Fh3-7%2C9H%2C2H2%2C1H3%2C%28H%2C12%2C15%29, 372.170501708984, 0.242006689310074, 228.47380065918, 53.0041465759277, 17.3764839172363, 11.6144237518311, 4.0, 0.262547105550766, 8.29116725921631, 0.172527626156807, 31.1655158996582, 0.352516502141953, 0.647483468055725, 1.0, 0.613111019134521, -0.488395690917969, 0.897059142589569, 177.904586791992, 326.765625, 0.737452924251556, -0.0594254545867443, 0.0456018373370171, -246.478759765625, 452.718994140625, 89.7831420898438, -29.9902572631836, 23.0138874053955, -124.390487670898, -15.1351890563965, 132.499694824219, 148.861053466797, 164.908874511719, 699.19775390625
InChI%3D1S%2FC24H34N2O%2Fc1-21%282%2919-27-20-24%2825-15-9-10-16-25%2918-26%2823-13-7-4-8-14-23%2917-22-11-5-3-6-12-22%2Fh3-8%2C11-14%2C21%2C24H%2C9-10%2C15-20H2%2C1-2H3, 796.213500976562, 0.213629096746445, 860.693237304688, 40.7164421081543, 43.045036315918, 22.0782699584961, 3.0, 0.00720853824168444, 1.23503458499908, 0.0360435545444489, 67.9129638671875, 0.245192483067513, 0.754807531833649, 0.0, 0.0, -0.434686630964279, 1.33815169334412, 196.643081665039, 605.351684570312, 0.992791473865509, -0.016443058848381, 0.0343259051442146, -348.616394042969, 1073.19067382812, 157.70671081543, -13.1872472763062, 27.5291938781738, -279.588500976562, -10.5761022567749, 5.78120946884155, 408.708587646484, 485.488830566406, 1421.80700683594
InChI%3D1S%2FC8H9NO5%2Fc10-2-1-4-7%288%2812%2913%299-5%2811%293-6%289%2914-4%2Fh1%2C6-7%2C10H%2C2-3H2%2C%28H%2C12%2C13%29%2Ft6-%2C7-%2Fm1%2Fs1, 184.236450195312, 0.214884147047997, 226.717407226562, 84.4232559204102, 15.6508626937866, 14.5466594696045, 6.0, 0.590572535991669, 7.47822046279907, 0.155525177717209, 25.1911373138428, 0.385566681623459, 0.614433348178864, 2.0, 0.616273164749146, -0.702606916427612, 1.11966395378113, 173.499450683594, 276.486145019531, 0.409427434206009, -0.115773290395737, 0.0718399584293365, -316.162963867188, 503.832611083984, 78.0722503662109, -52.0963096618652, 32.3269462585449, -142.268783569336, -23.4425888061523, 265.749145507812, 102.986694335938, 124.414772033691, 819.99560546875
InChI%3D1S%2FC16H14N2O%2Fc1-11-7-3-6-10-15%2811%2918-12%282%2917-14-9-5-4-8-13%2814%2916%2818%2919%2Fh3-10H%2C1-2H3, 454.583984375, 0.2141183167696, 211.723846435547, 33.9569625854492, 21.0893115997314, 9.05663776397705, 3.0, 0.0737003535032272, 5.17707204818726, 0.188121065497398, 41.8306884765625, 0.313432961702347, 0.686567008495331, 1.0, 0.532453835010529, -0.401334285736084, 0.879112660884857, 153.81803894043, 336.9345703125, 0.926299631595612, -0.0315889753401279, 0.0376046672463417, -196.955841064453, 431.426818847656, 75.4866104125977, -15.5023727416992, 18.45458984375, -96.6565933227539, -7.60783004760742, 36.1686401367188, 183.116516113281, 165.351516723633, 628.382690429688
InChI%3D1S%2FC17H17Cl2N%2Fc1-20-17-9-7-12%2813-4-2-3-5-14%2813%2917%2911-6-8-15%2818%2916%2819%2910-11%2Fh2-6%2C8%2C10%2C12%2C17%2C20H%2C7%2C9H2%2C1H3%2Ft12-%2C17-%2Fm0%2Fs1, 546.335021972656, 0.279840499162674, 202.156753540039, 38.8586730957031, 20.0845184326172, 9.51343727111816, 1.0, 0.00445452425628901, 0.684084594249725, 0.109492607414722, 46.7154808044434, 0.398553371429443, 0.601446628570557, 1.0, 1.4630092382431, -0.444817453622818, 0.671262562274933, 218.71794128418, 330.061614990234, 0.995545446872711, -0.0392198376357555, 0.0315894186496735, -244.106719970703, 368.375152587891, 120.027938842773, -21.5230464935303, 17.3356266021729, -133.96076965332, -11.8114070892334, 2.44455170631409, 111.343673706055, 181.131072998047, 612.481872558594
InChI%3D1S%2FC19H22F2N4O3%2Fc1-8-5-24%286-9%282%2923-8%2917-13%2820%2915%2822%2912-16%2814%2817%2921%2925%2810-3-4-10%297-11%2818%2812%2926%2919%2827%2928%2Fh7-10%2C23H%2C3-6%2C22H2%2C1-2H3%2C%28H%2C27%2C28%29%2Ft8-%2C9%2B, 474.161712646484, 0.127028599381447, 802.05810546875, 69.5852432250977, 34.5189666748047, 17.8521366119385, 7.0, 0.272794514894485, 2.70236992835999, 0.103899523615837, 57.3630332946777, 0.276078015565872, 0.723921954631805, 3.0, 0.372494995594025, -0.719460964202881, 1.88654494285583, 180.01188659668, 472.020751953125, 0.727205514907837, -0.0647299438714981, 0.0419905446469784, -469.112030029297, 1230.0888671875, 117.373626708984, -42.2060356140137, 27.379207611084, -305.876373291016, -27.5197143554688, 177.87092590332, 292.008880615234, 307.77294921875, 1699.20092773438
InChI%3D1S%2FC35H62N4O4.2BrH%2Fc1-24%2840%2942-32-21-26-9-10-27-28%2835%2826%2C4%2923-31%2832%2937-15-19-39%287%2C8%2920-16-37%2911-12-34%283%2929%2827%2922-30%2833%2834%2943-25%282%2941%2936-13-17-38%285%2C6%2918-14-36%3B%3B%2Fh26-33H%2C9-23H2%2C1-8H3%3B2%2A1H%2Fq%2B2%3B%3B%2Fp-2%2Ft26%3F%2C27-%2C28%3F%2C29%3F%2C30%3F%2C31%2B%2C32%3F%2C33%2B%2C34%3F%2C35%2B%3B%3B%2Fm1..%2Fs1, , , , , 82.7668304443359, , 6.0, , , , 116.64916229248, , , 0.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC14H17N3O%2Fc1-16-9-3-5-13-11%287-9%2910-6-8%2814%2815%2918%292-4-12%2810%2917-13%2Fh2%2C4%2C6%2C9%2C16-17H%2C3%2C5%2C7H2%2C1H3%2C%28H2%2C15%2C18%29, 431.985504150391, 0.229416847229004, 323.898529052734, 60.6473197937012, 22.0909328460693, 16.2875080108643, 4.0, 0.200371623039246, 9.74149513244629, 0.146076455712318, 41.4110679626465, 0.261287719011307, 0.738712310791016, 4.0, 2.51088356971741, -0.392546087503433, 1.10980582237244, 141.156204223633, 399.07666015625, 0.799628376960754, -0.0564539283514023, 0.0558075159788132, -212.066284179688, 599.553527832031, 76.2572174072266, -30.4982662200928, 30.1490516662598, -114.565170288086, -16.4761657714844, 108.247329711914, 257.920440673828, 215.594314575195, 811.619812011719
InChI%3D1S%2FC8H11NO3%2Fc1-5-8%2812%297%284-11%296%283-10%292-9-5%2Fh2%2C10-12H%2C3-4H2%2C1H3, 214.756988525391, 0.275794833898544, 136.965362548828, 53.8088302612305, 13.3452768325806, 8.27138233184814, 3.0, 0.40807917714119, 5.72580194473267, 0.153687387704849, 24.9207229614258, 0.266064405441284, 0.733935594558716, 3.0, 0.76837283372879, -0.377200484275818, 1.04050314426422, 96.5318145751953, 266.281890869141, 0.591920793056488, -0.0854734927415848, 0.0628363192081451, -136.853500366211, 377.5087890625, 35.023063659668, -31.0109539031982, 22.7978782653809, -49.6523284912109, -11.2511987686157, 148.056716918945, 169.750061035156, 96.6107177734375, 514.3623046875
InChI%3D1S%2FC9H10N4O2S2%2Fc1-6-11-12-9%2816-6%2913-17%2814%2C15%298-4-2-7%2810%293-5-8%2Fh2-5H%2C10H2%2C1H3%2C%28H%2C12%2C13%29, 400.315887451172, 0.206977054476738, 207.872802734375, 55.6339836120605, 21.441276550293, 11.5748653411865, 6.0, 0.196011900901794, 4.22451257705688, 0.168748676776886, 34.9787216186523, 0.426186263561249, 0.573813736438751, 3.0, 0.169644683599472, -0.622758686542511, 0.838477253913879, 212.203552246094, 285.709136962891, 0.803988099098206, -0.0650459602475166, 0.0466884598135948, -310.079467773438, 417.488464355469, 105.658836364746, -32.38720703125, 23.2467765808105, -154.392486572266, -16.1260013580322, 97.596809387207, 73.5055847167969, 142.258193969727, 727.567932128906
InChI%3D1S%2FC21H32O2%2Fc1-13-11-14-12-15%2822%295-8-19%2814%2C2%2916-6-9-20%283%2917%2818%2813%2916%297-10-21%2820%2C4%2923%2Fh12-13%2C16-18%2C23H%2C5-11H2%2C1-4H3%2Ft13-%2C16-%2C17-%2C18%3F%2C19%3F%2C20%3F%2C21-%2Fm0%2Fs1, 447.323333740234, 0.291389256715775, 309.331329345703, 42.8734245300293, 35.9406242370605, 8.21476745605469, 2.0, 0.171931430697441, 8.88762378692627, 0.157714024186134, 59.9013748168945, 0.206569224596024, 0.793430805206299, 1.0, 2.15268659591675, -0.27597513794899, 1.06001842021942, 111.5888671875, 428.611968994141, 0.828068554401398, -0.0512153021991253, 0.028150413185358, -149.082000732422, 572.622802734375, 60.2803955078125, -27.6665496826172, 15.2068758010864, -80.5342178344727, -14.9454927444458, 92.8775024414062, 317.023101806641, 231.536544799805, 721.704833984375
InChI%3D1S%2FC13H18N4O3%2Fc1-9%2818%296-4-5-7-17-12%2819%2910-11%2814-8-15%2810%292%2916%283%2913%2817%2920%2Fh8H%2C4-7H2%2C1-3H3, 450.825897216797, 0.158247426152229, 408.803192138672, 37.8362693786621, 33.5245552062988, 9.99672222137451, 7.0, 0.136304512619972, 1.6945219039917, 0.150532856583595, 44.3554458618164, 0.207155168056488, 0.792844831943512, 1.0, 0.596490979194641, -0.392035514116287, 1.50043725967407, 108.129447937012, 413.843780517578, 0.863695502281189, -0.0357958525419235, 0.036691140383482, -204.632034301758, 783.188049316406, 56.440673828125, -18.684476852417, 19.1517925262451, -106.812438964844, -9.7527961730957, 71.1473083496094, 305.714324951172, 216.015365600586, 987.820129394531
InChI%3D1S%2FC16H25NO4%2Fc1-12%282%2917-10-14%2818%2911-21-15-7-4-13%285-8-15%296-9-16%2819%2920-3%2Fh4-5%2C7-8%2C12%2C14%2C17-18H%2C6%2C9-11H2%2C1-3H3, 550.073669433594, 0.197471350431442, 635.869384765625, 58.283073425293, 32.7801742553711, 17.4907760620117, 4.0, 0.170270577073097, 4.4708890914917, 0.13281612098217, 49.137825012207, 0.2652188539505, 0.7347811460495, 2.0, 0.551349222660065, -0.522210478782654, 1.44676899909973, 175.82829284668, 487.127166748047, 0.829729437828064, -0.04811792075634, 0.0397960878908634, -346.202301025391, 959.143432617188, 116.566329956055, -31.9000396728516, 26.3830337524414, -229.516708374023, -21.1483058929443, 112.881805419922, 311.298889160156, 322.943634033203, 1305.345703125
InChI%3D1S%2FC20H20N6O9S%2Fc1-25-19%2822-23-24-25%2936-8-10-7-35-18-20%2834-2%2C17%2833%2926%2818%2913%2810%2916%2831%2932%2921-14%2828%2912%2815%2829%2930%299-3-5-11%2827%296-4-9%2Fh3-6%2C12%2C18%2C27H%2C7-8H2%2C1-2H3%2C%28H%2C21%2C28%29%28H%2C29%2C30%29%28H%2C31%2C32%29%2Ft12%3F%2C18-%2C20%3F%2Fm1%2Fs1, , , , , 36.1301383972168, , 14.0, , , , 65.2538604736328, , , 4.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC10H16N2O8%2Fc13-7%2814%293-11%284-8%2815%2916%291-2-12%285-9%2817%2918%296-10%2819%2920%2Fh1-6H2%2C%28H%2C13%2C14%29%28H%2C15%2C16%29%28H%2C17%2C18%29%28H%2C19%2C20%29, 171.250671386719, 0.112172998487949, 371.322998046875, 100.793334960938, 25.2833118438721, 13.6672067642212, 10.0, 0.662012755870819, 1.47269201278687, 0.0926875099539757, 36.8846893310547, 0.5091233253479, 0.4908766746521, 4.0, 0.6937455534935, -1.50016295909882, 1.44639813899994, 257.961547851562, 248.716384887695, 0.337987214326859, -0.145692512392998, 0.0532372705638409, -760.099487304688, 732.858032226562, 130.703430175781, -73.8191833496094, 26.9741497039795, -385.125640869141, -37.4025535583496, 335.427276611328, -9.24516677856445, 126.019111633301, 1492.95751953125
InChI%3D1S%2FC30H60N3O3.3HI%2Fc1-10-31%2811-2%2C12-3%2922-25-34-28-20-19-21-29%2835-26-23-32%2813-4%2C14-5%2915-6%2930%2828%2936-27-24-33%2816-7%2C17-8%2918-9%3B%3B%3B%2Fh19-21H%2C10-18%2C22-27H2%2C1-9H3%3B3%2A1H%2Fq%2B3%3B%3B%3B%2Fp-3, , , , , 79.2604217529297, , 0.0, , , , 114.563583374023, , , 0.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC4H8O2%2Fc1-3-6-4%282%295%2Fh3H2%2C1-2H3, 222.0029296875, 0.507239401340485, 38.5224800109863, 23.1192111968994, 11.6196556091309, 2.56208515167236, 2.0, 0.20292255282402, 4.8392767906189, 0.414494305849075, 13.978343963623, 0.203148379921913, 0.796851634979248, 0.0, 2.94597482681274, -0.126600012183189, 0.496589839458466, 56.5811233520508, 221.940032958984, 0.797077417373657, -0.0499794036149979, 0.0330276116728783, -35.2607803344727, 138.310775756836, 15.7590398788452, -13.9203214645386, 9.19888877868652, -9.82087421417236, -3.87710428237915, 56.5182266235352, 165.358917236328, 61.814998626709, 173.571563720703
InChI%3D1S%2FC12H6Cl2N2O6%2Fc13-5-1-7%2811%2817%299%283-5%2915%2819%2920%298-2-6%2814%294-10%2812%288%2918%2916%2821%2922%2Fh1-4%2C17-18H, 555.945129394531, 0.231672257184982, 198.721130371094, 76.3118438720703, 9.91124153137207, 11.8910913467407, 0.0, 0.105574704706669, 5.64108753204346, 0.141215950250626, 36.4927597045898, 0.666673839092255, 0.333326160907745, 2.0, 2.29612970352173, -1.02875590324402, 0.514361321926117, 414.382385253906, 207.184494018555, 0.894425272941589, -0.0919949412345886, 0.0307783950120211, -639.440612792969, 319.7099609375, 257.566375732422, -57.1810111999512, 19.1308307647705, -397.455108642578, -35.5418243408203, 65.6217422485352, -207.197891235352, 128.779022216797, 959.150573730469
InChI%3D1S%2FC19H28ClN5O%2Fc1-3-18-21-25%2819%2826%2924%2818%294-2%2910-6-9-22-11-13-23%2814-12-22%2917-8-5-7-16%2820%2915-17%2Fh5%2C7-8%2C15H%2C3-4%2C6%2C9-14H2%2C1-2H3, 572.428344726562, 0.158544942736626, 530.586059570312, 39.288745880127, 41.434211730957, 11.5143251419067, 6.0, 0.0631957426667213, 0.835846602916718, 0.154364228248596, 61.9257888793945, 0.249707505106926, 0.750292479991913, 1.0, 0.0, -0.472946733236313, 1.42105627059937, 152.58219909668, 458.461517333984, 0.936804234981537, -0.0334592200815678, 0.0308385491371155, -288.991119384766, 868.327453613281, 93.2343902587891, -20.4450454711914, 18.8437004089355, -176.586212158203, -12.4928159713745, 38.6153602600098, 305.879333496094, 280.140014648438, 1157.31860351562
InChI%3D1S%2FC18H19N%2Fc1-19-12-18-11-10-13%2814-6-2-4-8-16%2814%2918%2915-7-3-5-9-17%2815%2918%2Fh2-9%2C13%2C19H%2C10-12H2%2C1H3, 508.499847412109, 0.310509711503983, 201.565765380859, 29.3052921295166, 21.4309329986572, 9.98690414428711, 1.0, 0.0186994262039661, 3.00879240036011, 0.118875183165073, 45.4490661621094, 0.266615867614746, 0.733384132385254, 1.0, 1.2570264339447, -0.272893816232681, 0.750652968883514, 138.157592773438, 380.032104492188, 0.981300592422485, -0.019360888749361, 0.0371923223137856, -141.410751342773, 388.980651855469, 71.5918426513672, -10.0326137542725, 19.2726802825928, -73.2776031494141, -5.19879674911499, 9.68984985351562, 241.874526977539, 196.928726196289, 530.391418457031
InChI%3D1S%2FC36H47N5O4.H2O%2Fc1-36%282%2C3%2939-35%2845%2931-24-40%2822-26-12-9-15-37-21-26%2916-17-41%2831%2923-29%2842%2919-28%2818-25-10-5-4-6-11-25%2934%2844%2938-33-30-14-8-7-13-27%2830%2920-32%2833%2943%3B%2Fh4-15%2C21%2C28-29%2C31-33%2C42-43H%2C16-20%2C22-24H2%2C1-3H3%2C%28H%2C38%2C44%29%28H%2C39%2C45%29%3B1H2%2Ft28-%2C29%2B%2C31%2B%2C32%3F%2C33%2B%3B%2Fm1.%2Fs1, , , , , 59.5711441040039, , 10.0, , , , 105.542854309082, , , 5.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC13H11NO5%2Fc1-2-14-5-8%2813%2816%2917%2912%2815%297-3-10-11%284-9%287%2914%2919-6-18-10%2Fh3-5H%2C2%2C6H2%2C1H3%2C%28H%2C16%2C17%29, 309.806854248047, 0.180604815483093, 286.529418945312, 69.3402786254883, 20.8464832305908, 11.3460559844971, 3.0, 0.366408795118332, 0.377666801214218, 0.141862466931343, 35.9915161132812, 0.381400406360626, 0.618599593639374, 1.0, 0.562134325504303, -0.738885283470154, 1.19841015338898, 186.493225097656, 302.476409912109, 0.633591175079346, -0.0943540558218956, 0.0474549122154713, -361.292449951172, 585.986145019531, 91.1895217895508, -46.1362686157227, 23.2040100097656, -176.661041259766, -22.559232711792, 179.16276550293, 115.983184814453, 147.901779174805, 947.278625488281
InChI%3D1S%2FC20H20N6O7S4%2Fc1-7-10%283-11%2827%2928%2937-20%2822-7%2936-5-8-4-34-17-13%2816%2830%2926%2817%2914%288%2918%2831%2932%2924-15%2829%2912%2825-33-2%299-6-35-19%2821%2923-9%2Fh6%2C13%2C17H%2C3-5H2%2C1-2H3%2C%28H2%2C21%2C23%29%28H%2C24%2C29%29%28H%2C27%2C28%29%28H%2C31%2C32%29%2Fb25-12%2B%2Ft13%3F%2C17-%2Fm1%2Fs1, , , , , 43.2405548095703, , 11.0, , , , 73.6834487915039, , , 5.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC31H33N3O6S%2Fc1-20-8-4-7-11-29%2820%2941%2837%2C38%2933-30%2835%2922-13-12-21%2828%2817-22%2939-3%2916-23-19-34%282%2927-15-14-24%2818-26%2823%2927%2932-31%2836%2940-25-9-5-6-10-25%2Fh4%2C7-8%2C11-15%2C17-19%2C25H%2C5-6%2C9-10%2C16H2%2C1-3H3%2C%28H%2C32%2C36%29%28H%2C33%2C35%29, 727.296936035156, 0.11330197006464, 1834.54174804688, 90.4775238037109, 53.1902465820312, 42.3727378845215, 8.0, 0.198726624250412, 0.422699213027954, 0.0925375893712044, 88.9097518920898, 0.276514738798141, 0.723485231399536, 2.0, 1.94740569591522, -0.851048052310944, 2.22671937942505, 250.985916137695, 656.690490722656, 0.801273345947266, -0.0482494421303272, 0.0514309331774712, -772.476257324219, 2021.140625, 227.813995361328, -43.7948799133301, 46.6826438903809, -701.158447265625, -39.7515830993652, 180.379470825195, 405.70458984375, 596.0625, 2793.61694335938
InChI%3D1S%2FC20H21FN2O%2Fc1-23%282%2911-3-10-20%2817-5-7-18%2821%298-6-17%2919-9-4-15%2813-22%2912-16%2819%2914-24-20%2Fh4-9%2C12H%2C3%2C10-11%2C14H2%2C1-2H3, 517.389892578125, 0.234487980604172, 422.688659667969, 59.7427635192871, 28.7163467407227, 15.60107421875, 3.0, 0.201392963528633, 2.95833253860474, 0.0991872102022171, 52.7616539001465, 0.34439754486084, 0.65560245513916, 0.0, 1.71561717987061, -0.529017984867096, 1.00704979896545, 223.123260498047, 424.7421875, 0.798607051372528, -0.0550454296171665, 0.0371693409979343, -342.732482910156, 652.432800292969, 144.553848266602, -35.6620330810547, 24.0807323455811, -222.044525146484, -23.1041984558105, 130.475540161133, 201.618911743164, 275.17578125, 995.165283203125
InChI%3D1S%2FC12H11ClN2O5S%2Fc13-9-5-10%2815-6-7-2-1-3-20-7%298%2812%2816%2917%294-11%289%2921%2814%2C18%2919%2Fh1-5%2C15H%2C6H2%2C%28H%2C16%2C17%29%28H2%2C14%2C18%2C19%29, , , , , 21.7952766418457, , 6.0, , , , 39.7447242736816, , , 3.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC21H25ClO5%2Fc1-19-5-3-11%2824%297-14%2819%2915%2822%298-12-13-4-6-21%2827%2C17%2826%2910-23%2920%2813%2C2%299-16%2825%2918%2812%2919%2Fh3%2C5%2C7-8%2C12-13%2C16%2C18%2C23%2C25%2C27H%2C4%2C6%2C9-10H2%2C1-2H3%2Ft12%3F%2C13-%2C16-%2C18%2B%2C19-%2C20-%2C21-%2Fm0%2Fs1, 402.961486816406, 0.173583224415779, 446.881195068359, 73.9164581298828, 29.6661758422852, 12.3008117675781, 5.0, 0.292818874120712, 2.45195269584656, 0.0934843942523003, 59.81982421875, 0.391216486692429, 0.608783543109894, 3.0, 1.48487150669098, -0.884464800357819, 1.37634181976318, 222.920501708984, 346.893188476562, 0.70718115568161, -0.0918353348970413, 0.0378850623965263, -503.980163574219, 784.258422851562, 127.023155212402, -52.329029083252, 21.5874271392822, -287.174774169922, -29.8177967071533, 166.852203369141, 123.972686767578, 197.664489746094, 1288.23852539062
InChI%3D1S%2FC10H14O4%2Fc1-13-9-4-2-3-5-10%289%2914-7-8%2812%296-11%2Fh2-5%2C8%2C11-12H%2C6-7H2%2C1H3, 331.010803222656, 0.239097088575363, 220.909317016602, 55.1341972351074, 19.1368980407715, 10.943943977356, 2.0, 0.255485713481903, 6.06700897216797, 0.127966672182083, 30.143102645874, 0.320085078477859, 0.679914891719818, 2.0, 1.98445022106171, -0.526122272014618, 1.11757278442383, 142.309722900391, 302.289947509766, 0.744514286518097, -0.0686435997486115, 0.0553650371730328, -233.913772583008, 496.872467041016, 63.2708549499512, -30.5189208984375, 24.6152763366699, -103.997985839844, -13.5687017440796, 113.588851928711, 159.980209350586, 134.397994995117, 730.786254882812
InChI%3D1S%2FC19H16O4%2Fc1-12%2820%2911-15%2813-7-3-2-4-8-13%2917-18%2821%2914-9-5-6-10-16%2814%2923-19%2817%2922%2Fh2-10%2C15%2C21H%2C11H2%2C1H3, 481.510437011719, 0.216632410883904, 408.781494140625, 66.1344985961914, 23.5097255706787, 15.4716272354126, 3.0, 0.221956357359886, 4.83067560195923, 0.152686610817909, 48.6502723693848, 0.402808159589767, 0.597191870212555, 1.0, 2.95790147781372, -0.719899892807007, 1.06730306148529, 249.287216186523, 369.586090087891, 0.778043627738953, -0.06646728515625, 0.0403954535722733, -445.526824951172, 660.525329589844, 154.277191162109, -41.1348304748535, 24.9996681213379, -275.724670410156, -25.4572486877441, 137.362869262695, 120.298881530762, 228.726959228516, 1106.05212402344
InChI%3D1S%2FC12H8O4%2Fc1-14-12-10-8%284-5-15-10%296-7-2-3-9%2813%2916-11%287%2912%2Fh2-6H%2C1H3, 350.688629150391, 0.260506629943848, 196.463241577148, 44.7509765625, 19.82448387146, 7.87883234024048, 1.0, 0.217140778899193, 4.25846767425537, 0.202409699559212, 32.329517364502, 0.257508277893066, 0.742491722106934, 0.0, 1.06940603256226, -0.339550882577896, 0.979050934314728, 115.353080749512, 332.605651855469, 0.782859206199646, -0.0606365650892258, 0.0392632149159908, -152.104782104492, 438.574432373047, 51.6734199523926, -27.1626777648926, 17.5882987976074, -68.1366653442383, -12.1677589416504, 97.2701034545898, 217.252563476562, 148.993606567383, 590.67919921875
InChI%3D1S%2FC17H21NO4%2Fc1-11%286-12-2-4-14%2819%295-3-12%2918-10-17%2822%2913-7-15%2820%299-16%2821%298-13%2Fh2-5%2C7-9%2C11%2C17-22H%2C6%2C10H2%2C1H3, 410.198272705078, 0.181504741311073, 495.631225585938, 81.9442901611328, 23.6173477172852, 19.3485221862793, 2.0, 0.326726913452148, 4.07837963104248, 0.102273337543011, 48.2306518554688, 0.372978806495667, 0.627021193504333, 5.0, 2.18104577064514, -0.794246792793274, 1.33522212505341, 227.241012573242, 382.018859863281, 0.673273086547852, -0.0823735073208809, 0.0521245934069157, -483.902709960938, 813.497253417969, 138.448837280273, -50.1868705749512, 31.7574214935303, -294.822479248047, -30.576847076416, 199.061584472656, 154.77783203125, 232.748748779297, 1297.40002441406
InChI%3D1S%2FC9H11Cl2N3O4S2%2Fc1-14-9%284-10%2913-6-2-5%2811%297%2819%2812%2C15%2916%293-8%286%2920%2814%2C17%2918%2Fh2-3%2C9%2C13H%2C4H2%2C1H3%2C%28H2%2C12%2C15%2C16%29, 373.683715820312, 0.146524921059608, 260.706207275391, 75.9642639160156, 27.7972774505615, 11.0574569702148, 7.0, 0.34476426243782, 0.776792705059052, 0.134015545248985, 39.8427238464355, 0.563388764858246, 0.436611205339432, 2.0, 2.33527016639709, -1.03431177139282, 0.801563918590546, 321.303009033203, 249.001220703125, 0.655235707759857, -0.0992024317383766, 0.0339971147477627, -589.872375488281, 457.135314941406, 183.240463256836, -56.5755653381348, 19.3886985778809, -336.40673828125, -32.2652854919434, 196.620529174805, -72.3017807006836, 142.006454467773, 1047.00769042969
InChI%3D1S%2FC16H13ClN2O%2Fc1-19-14-8-7-12%2817%299-13%2814%2916%2818-10-15%2819%2920%2911-5-3-2-4-6-11%2Fh2-9H%2C10H2%2C1H3, 493.936706542969, 0.215228363871574, 215.601058959961, 50.1951179504395, 18.8896903991699, 9.97117805480957, 3.0, 0.115532733500004, 8.21347522735596, 0.176814302802086, 42.0103073120117, 0.464539527893066, 0.535460472106934, 0.0, 0.73399543762207, -0.599745571613312, 0.691308379173279, 259.425231933594, 299.031524658203, 0.884467244148254, -0.0579100139439106, 0.0319718234241009, -334.931976318359, 386.065826416016, 144.87776184082, -32.3402366638184, 17.8548793792725, -187.045013427734, -18.0606250762939, 64.5200347900391, 39.6062889099121, 166.996170043945, 720.997802734375
InChI%3D1S%2FC9H11NO2%2Fc1-2-12-8-6-4-3-5-7%288%299%2810%2911%2Fh3-6H%2C2H2%2C1H3%2C%28H2%2C10%2C11%29, 315.980834960938, 0.285560727119446, 124.300117492676, 42.139533996582, 13.941276550293, 7.91507053375244, 2.0, 0.19767838716507, 3.50508379936218, 0.18167807161808, 25.8787231445312, 0.336569875478745, 0.663430094718933, 2.0, 4.04320526123047, -0.406562298536301, 0.801395773887634, 132.552368164062, 261.28076171875, 0.80232161283493, -0.0559678934514523, 0.0510305538773537, -160.117691040039, 315.6162109375, 52.2035140991211, -22.0420112609863, 20.0975227355957, -63.0596542358398, -8.68087387084961, 77.852294921875, 128.728393554688, 102.901023864746, 475.73388671875
InChI%3D1S%2FC37H48I6N6O18%2Fc1-48%2832-28%2840%2922%2834%2864%2944-12%284-50%2916%2858%298-54%2926%2838%2923%2829%2832%2941%2935%2865%2945-13%285-51%2917%2859%299-55%2920%2862%293-21%2863%2949%282%2933-30%2842%2924%2836%2866%2946-14%286-52%2918%2860%2910-56%2927%2839%2925%2831%2833%2943%2937%2867%2947-15%287-53%2919%2861%2911-57%2Fh12-19%2C50-61H%2C3-11H2%2C1-2H3%2C%28H%2C44%2C64%29%28H%2C45%2C65%29%28H%2C46%2C66%29%28H%2C47%2C67%29, , , , , 85.1699371337891, , 24.0, , , , 150.262069702148, , , 16.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC20H24O2%2Fc1-12-10-14-15-4-5-18%2822%2920%2815%2C3%299-7-16%2814%2919%282%298-6-13%2821%2911-17%2812%2919%2Fh6%2C8%2C11%2C14-16H%2C1%2C4-5%2C7%2C9-10H2%2C2-3H3%2Ft14%3F%2C15-%2C16-%2C19%3F%2C20%3F%2Fm0%2Fs1, 466.883544921875, 0.248232409358025, 265.517486572266, 45.2707481384277, 28.1529674530029, 8.75746631622314, 2.0, 0.158677726984024, 9.80522632598877, 0.148304656147957, 52.8070335388184, 0.283125817775726, 0.716874182224274, 0.0, 0.895484447479248, -0.340515822172165, 0.862185657024384, 157.117889404297, 397.822296142578, 0.841322243213654, -0.0531405545771122, 0.0284371543675661, -188.965927124023, 478.461486816406, 87.191032409668, -29.4898300170898, 15.7809200286865, -104.864784240723, -16.3650913238525, 88.0566482543945, 240.704406738281, 220.767578125, 667.427368164062
InChI%3D1S%2FC20H32O5%2Fc1-2-3-6-9-15%2821%2912-13-17-16%2818%2822%2914-19%2817%2923%2910-7-4-5-8-11-20%2824%2925%2Fh4%2C7%2C12-13%2C15-17%2C19%2C21%2C23H%2C2-3%2C5-6%2C8-11%2C14H2%2C1H3%2C%28H%2C24%2C25%29%2Fb7-4-%2C13-12%2B%2Ft15-%2C16%2B%2C17%3F%2C19%3F%2Fm0%2Fs1, 580.943237304688, 0.167345359921455, 1078.34106445312, 80.8425674438477, 36.898624420166, 24.7597675323486, 5.0, 0.248102858662605, 5.02315950393677, 0.110427305102348, 60.5473747253418, 0.228334695100784, 0.771665334701538, 3.0, 0.416734784841537, -0.534501075744629, 1.80636560916901, 176.419723510742, 596.216796875, 0.751897156238556, -0.0631561577320099, 0.041475921869278, -412.975067138672, 1395.6640625, 136.308334350586, -48.7967567443848, 32.0458145141602, -319.079620361328, -37.7021560668945, 191.693328857422, 419.797088623047, 460.658905029297, 1808.63916015625
InChI%3D1S%2FC17H24O3%2Fc1-12-9-14%2811-17%282%2C3%2910-12%2920-16%2819%2915%2818%2913-7-5-4-6-8-13%2Fh4-8%2C12%2C14-15%2C18H%2C9-11H2%2C1-3H3, 471.531188964844, 0.235744059085846, 370.576049804688, 42.8824920654297, 29.1109676361084, 11.1260404586792, 3.0, 0.143101617693901, 6.3847508430481, 0.184400156140327, 48.3290328979492, 0.235726416110992, 0.764273583889008, 1.0, 0.481328308582306, -0.377463132143021, 1.22381317615509, 129.714752197266, 420.561920166016, 0.856898367404938, -0.0411856435239315, 0.0367433242499828, -207.709167480469, 673.435852050781, 71.3789978027344, -22.6634979248047, 20.218994140625, -114.297508239746, -12.4711952209473, 78.7454833984375, 290.847198486328, 231.425430297852, 881.14501953125
InChI%3D1S%2FC11H12N4O3S%2Fc1-18-11-7-6-10%2813-14-11%2915-19%2816%2C17%299-4-2-8%2812%293-5-9%2Fh2-7H%2C12H2%2C1H3%2C%28H%2C13%2C15%29, 423.393646240234, 0.199431300163269, 304.846557617188, 61.4402465820312, 22.8304843902588, 13.8015489578247, 6.0, 0.228995278477669, 5.88404178619385, 0.148409530520439, 37.0675163269043, 0.390602827072144, 0.609397172927856, 2.0, 0.149197533726692, -0.647950172424316, 1.01089644432068, 214.49772644043, 334.647613525391, 0.771004736423492, -0.0661163181066513, 0.0457670800387859, -355.81884765625, 555.129089355469, 117.790428161621, -36.3074684143066, 25.1327800750732, -195.396255493164, -19.9380779266357, 125.751693725586, 120.149894714355, 183.77018737793, 910.947937011719
InChI%3D1S%2FC5H9NO3S%2Fc1-3%287%296-4%282-10%295%288%299%2Fh4%2C10H%2C2H2%2C1H3%2C%28H%2C6%2C7%29%28H%2C8%2C9%29%2Ft4-%2Fm0%2Fs1, 194.269409179688, 0.254413247108459, 86.7416305541992, 58.039234161377, 14.3968629837036, 6.26384019851685, 4.0, 0.439769834280014, 8.27424716949463, 0.207804188132286, 21.2071361541748, 0.473310768604279, 0.526689231395721, 2.0, 1.17632901668549, -0.648251712322235, 0.721359431743622, 164.128631591797, 182.638519287109, 0.560230135917664, -0.115281105041504, 0.0520912483334541, -224.792404174805, 250.143753051758, 56.9144172668457, -39.975700378418, 18.063533782959, -77.9506225585938, -13.8622598648071, 152.497741699219, 18.5098876953125, 63.3330383300781, 474.936157226562
InChI%3D1S%2FC43H48N2O6S2.Na%2Fc1-42%282%2938%2844%2828-14-16-30-52%2846%2C47%2948%2936-26-24-32-18-10-12-20-34%2832%2940%2836%2942%2922-8-6-5-7-9-23-39-43%283%2C4%2941-35-21-13-11-19-33%2835%2925-27-37%2841%2945%2839%2929-15-17-31-53%2849%2C50%2951%3B%2Fh5-13%2C18-27H%2C14-17%2C28-31H2%2C1-4H3%2C%28H-%2C46%2C47%2C48%2C49%2C50%2C51%29%3B%2Fq%3B%2B1%2Fp-1, , , , , 70.2087326049805, , 7.0, , , , 143.431274414062, , , 0.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC23H24O4%2Fc1-16%2824%2926-21-12-8-19%289-13-21%2923%2818-6-4-3-5-7-18%2920-10-14-22%2815-11-20%2927-17%282%2925%2Fh8-15H%2C3-7H2%2C1-2H3, 598.163024902344, 0.160066619515419, 734.815673828125, 68.2225799560547, 31.9849681854248, 20.4689350128174, 2.0, 0.215164750814438, 2.67128992080688, 0.151529878377914, 59.691032409668, 0.272107720375061, 0.727892279624939, 0.0, 2.07771873474121, -0.472900748252869, 1.26501679420471, 207.387176513672, 554.763916015625, 0.784835278987885, -0.0542750507593155, 0.0352381505072117, -360.421813964844, 964.133911132812, 158.060363769531, -41.3657875061035, 26.8567962646484, -274.695861816406, -31.5269794464111, 163.988037109375, 347.376708984375, 422.813903808594, 1324.5556640625
InChI%3D1S%2FC16H21NO3.CH3Br%2Fc1-17-12-7-8-13%2817%2910-14%289-12%2920-16%2819%2915%2818%2911-5-3-2-4-6-11%3B1-2%2Fh2-6%2C12-15%2C18H%2C7-10H2%2C1H3%3B1H3%2Ft12-%2C13%2B%2C14%3F%2C15%3F%3B, , , , , 32.3809661865234, , 4.0, , , , 52.4790306091309, , , 1.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC12H20N4O7%2Fc1-4%2818%2915-8-5%2816-12%2813%2914%292-7%2811%2821%2922%2923-10%288%299%2820%296%2819%293-17%2Fh2%2C5-6%2C8-10%2C17%2C19-20H%2C3H2%2C1H3%2C%28H%2C15%2C18%29%28H%2C21%2C22%29%28H4%2C13%2C14%2C16%29%2Ft5-%2C6%2B%2C8%2B%2C9%2B%2C10%3F%2Fm0%2Fs1, 246.528076171875, 0.111365161836147, 704.481018066406, 115.76481628418, 26.0581398010254, 26.3547420501709, 11.0, 0.572890102863312, 2.67361950874329, 0.0887355729937553, 44.4698600769043, 0.401248186826706, 0.598751783370972, 8.0, 0.786953151226044, -1.41703999042511, 2.1145396232605, 231.600677490234, 345.599853515625, 0.427109897136688, -0.121457308530807, 0.0791052505373955, -817.916259765625, 1220.51342773438, 133.680038452148, -70.105224609375, 45.659595489502, -472.101715087891, -40.4647750854492, 330.672485351562, 113.999183654785, 199.480438232422, 2038.4296875
InChI%3D1S%2FC19H35NO2%2Fc1-3-20%284-2%2915-16-22-18%2821%2919%2813-9-6-10-14-19%2917-11-7-5-8-12-17%2Fh17H%2C3-16H2%2C1-2H3, 628.279113769531, 0.207741275429726, 584.579772949219, 26.9357242584229, 43.1162452697754, 13.2554388046265, 3.0, 0.0345308855175972, 0.349057912826538, 0.177396103739738, 59.4817543029785, 0.0862888544797897, 0.913711130619049, 0.0, 0.965144157409668, -0.130365028977394, 1.38043296337128, 56.1524848937988, 594.597595214844, 0.965469121932983, -0.0100902775302529, 0.0313015319406986, -84.8350524902344, 898.316833496094, 36.5412330627441, -6.56624937057495, 20.3694763183594, -55.2064208984375, -4.27298736572266, 22.4709777832031, 538.445129394531, 386.934478759766, 983.151916503906
InChI%3D1S%2FC15H14ClN3O4S%2Fc16-8-6-24-14-10%2813%2821%2919%2814%2911%288%2915%2822%2923%2918-12%2820%299%2817%297-4-2-1-3-5-7%2Fh1-5%2C9-10%2C14H%2C6%2C17H2%2C%28H%2C18%2C20%29%28H%2C22%2C23%29%2Ft9-%2C10%3F%2C14-%2Fm1%2Fs1, , , , , 22.5608978271484, , 7.0, , , , 47.3231010437012, , , 3.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC38H69NO13%2Fc1-15-26-38%2810%2C45%2931%2842%2921%284%2928%2840%2919%282%2917-37%289%2C47-14%2933%2852-35-29%2841%2925%2839%2811%2912%2916-20%283%2948-35%2922%285%2930%2823%286%2934%2844%2950-26%2951-27-18-36%288%2C46-13%2932%2843%2924%287%2949-27%2Fh19-27%2C29-33%2C35%2C41-43%2C45H%2C15-18H2%2C1-14H3%2Ft19-%2C20-%2C21%2B%2C22%3F%2C23-%2C24%2B%2C25%3F%2C26-%2C27%2B%2C29-%2C30%2B%2C31-%2C32%2B%2C33-%2C35%3F%2C36-%2C37-%2C38-%2Fm1%2Fs1, 906.457885742188, 0.0722884088754654, 4875.0224609375, 77.4280319213867, 92.7392807006836, 39.011043548584, 14.0, 0.138338431715965, 1.35667788982391, 0.0496010519564152, 124.41471862793, 0.181451842188835, 0.818548142910004, 4.0, 0.0, -0.976499378681183, 4.40508985519409, 190.885223388672, 861.103088378906, 0.861661553382874, -0.0383510701358318, 0.0352505370974541, -1027.26586914062, 4634.10302734375, 200.809020996094, -40.3448791503906, 37.0831527709961, -1080.67175292969, -42.4423408508301, 145.530410766602, 670.217834472656, 905.870361328125, 5661.369140625
InChI%3D1S%2FC11H16N2O2%2Fc1-3-10-8%286-15-11%2810%2914%294-9-5-12-7-13%289%292%2Fh5%2C7-8%2C10H%2C3-4%2C6H2%2C1-2H3%2Ft8-%2C10%3F%2Fm0%2Fs1, 407.951385498047, 0.260874956846237, 250.277389526367, 47.494083404541, 24.7585182189941, 9.58858680725098, 3.0, 0.195623382925987, 0.268919080495834, 0.202661171555519, 34.4994812011719, 0.255709856748581, 0.744290113449097, 0.0, 0.956013083457947, -0.334294259548187, 0.973024308681488, 129.68701171875, 377.477630615234, 0.804376602172852, -0.0563679337501526, 0.0372783504426479, -169.542236328125, 493.483520507812, 65.7726669311523, -28.5878238677979, 18.9062614440918, -85.9858245849609, -14.4987335205078, 99.213264465332, 247.790634155273, 191.443313598633, 663.025756835938
InChI%3D1S%2FC13H17N%2Fc1-4-10-14%283%2912%282%2911-13-8-6-5-7-9-13%2Fh1%2C5-9%2C12H%2C10-11H2%2C2-3H3, 484.972473144531, 0.316196918487549, 149.236862182617, 33.0196266174316, 20.5645198822021, 9.61954212188721, 1.0, 0.00651611341163516, 1.00577902793884, 0.133593991398811, 35.3154792785645, 0.321805775165558, 0.678194224834442, 0.0, 6.78553628921509, -0.297168910503387, 0.626272916793823, 157.090560913086, 331.062774658203, 0.993483901023865, -0.0272734798491001, 0.0403684340417385, -145.063995361328, 305.717193603516, 76.6842803955078, -13.3136396408081, 19.7059860229492, -70.8134689331055, -6.49909734725952, 3.18086266517639, 173.972198486328, 161.609390258789, 450.781188964844
InChI%3D1S%2FC11H16N4O4%2Fc16-3-8-6%2817%291-9%2819-8%2915-5-14-10-7%2818%292-12-4-13-11%2810%2915%2Fh4-9%2C16-18H%2C1-3H2%2C%28H%2C12%2C13%29%2Ft6-%2C7%2B%2C8%3F%2C9%2B%2Fm0%2Fs1, 334.692504882812, 0.150647416710854, 554.567749023438, 81.9101257324219, 28.4001407623291, 19.2788181304932, 8.0, 0.369289636611938, 5.56876707077026, 0.0806107297539711, 40.3038597106934, 0.245059907436371, 0.754940092563629, 5.0, 1.14129567146301, -0.639267027378082, 1.96934831142426, 130.043395996094, 400.6162109375, 0.630710363388062, -0.0858935043215752, 0.0684618055820465, -339.233215332031, 1045.0537109375, 69.0087814331055, -45.5802154541016, 36.3299140930176, -180.017364501953, -24.1875801086426, 195.967102050781, 270.572814941406, 212.590850830078, 1384.28686523438
InChI%3D1S%2FC6H13NO2%2Fc7-5-3-1-2-4-6%288%299%2Fh1-5%2C7H2%2C%28H%2C8%2C9%29, 236.660400390625, 0.309446424245834, 94.2311782836914, 43.2692489624023, 14.5096912384033, 6.20107936859131, 3.0, 0.316196471452713, 7.75516128540039, 0.241614863276482, 21.9323081970215, 0.265689373016357, 0.734310626983643, 2.0, 0.911815345287323, -0.284642964601517, 0.786694467067719, 91.9535369873047, 254.140609741211, 0.683803498744965, -0.0732515379786491, 0.0517700761556625, -98.5132675170898, 272.270355224609, 31.8245792388916, -25.3519287109375, 17.9173202514648, -34.0948638916016, -8.77415370941162, 109.433746337891, 162.187072753906, 87.9565734863281, 370.783630371094
InChI%3D1S%2FC32H32O13S%2Fc1-37-19-6-13%287-20%2838-2%2925%2819%2933%2923-14-8-17-18%2842-12-41-17%299-15%2814%2928%2816-10-39-30%2836%2924%2816%2923%2944-32-27%2835%2926%2834%2929-21%2843-32%2911-40-31%2845-29%2922-4-3-5-46-22%2Fh3-9%2C16%2C21%2C23-24%2C26-29%2C31-35H%2C10-12H2%2C1-2H3%2Ft16%3F%2C21%3F%2C23-%2C24%2B%2C26-%2C27-%2C28%3F%2C29-%2C31%3F%2C32%3F%2Fm1%2Fs1, 587.56103515625, 0.0828148499131203, 2175.04345703125, 123.126998901367, 51.091796875, 38.6472282409668, 7.0, 0.317096352577209, 2.33017134666443, 0.0630605295300484, 88.3162002563477, 0.371081948280334, 0.628918051719666, 3.0, 0.464061468839645, -1.73363089561462, 2.93819665908813, 319.273864746094, 541.112548828125, 0.682903647422791, -0.090899333357811, 0.0522073023021221, -1491.59252929688, 2527.984375, 274.698883056641, -78.2085494995117, 44.9184532165527, -1283.34594726562, -67.2895736694336, 272.825378417969, 221.838668823242, 465.565856933594, 4019.57690429688
InChI%3D1S%2FC56H78N2O16.2ClH%2Fc1-57%2823-19-37-33-45%2865-7%2953%2869-11%2955%2871-13%2949%2837%2939%2857%2927-35-29-41%2861-3%2951%2867-9%2942%2830-35%2962-4%2921-15-25-73-47%2859%2917-18-48%2860%2974-26-16-22-58%282%2924-20-38-34-46%2866-8%2954%2870-12%2956%2872-14%2950%2838%2940%2858%2928-36-31-43%2863-5%2952%2868-10%2944%2832-36%2964-6%3B%3B%2Fh29-34%2C39-40H%2C15-28H2%2C1-14H3%3B2%2A1H%2Fq%2B2%3B%3B%2Fp-2%2Ft39-%2C40%2B%2C57%3F%2C58%3F%3B%3B, , , , , 119.290145874023, , 4.0, , , , 169.961853027344, , , 0.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC10H15N3O5%2Fc11-6%284-14%2910%2818%2913-12-3-5-1-2-7%2815%299%2817%298%285%2916%2Fh1-2%2C6%2C12%2C14-17H%2C3-4%2C11H2%2C%28H%2C13%2C18%29, 325.581787109375, 0.151628196239471, 547.701599121094, 102.389839172363, 16.3981056213379, 25.8394794464111, 5.0, 0.448558032512665, 3.95115184783936, 0.0844390243291855, 34.9118957519531, 0.394809365272522, 0.605190634727478, 7.0, 2.31253957748413, -1.02498757839203, 1.57117068767548, 233.102935791016, 357.316040039062, 0.551441967487335, -0.0992942154407501, 0.0741247311234474, -605.172119140625, 927.648986816406, 137.628402709961, -58.6251907348633, 43.7646484375, -357.305114746094, -34.6134262084961, 264.837188720703, 124.213096618652, 210.966171264648, 1532.82116699219
InChI%3D1S%2FC29H24N4O8%2Fc34-25%2821-5-1-9-30-13-21%2938-17-29%2818-39-26%2835%2922-6-2-10-31-14-22%2C19-40-27%2836%2923-7-3-11-32-15-23%2920-41-28%2837%2924-8-4-12-33-16-24%2Fh1-16H%2C17-20H2, 579.727294921875, 0.0842301547527313, 1611.07153320312, 94.4356536865234, 43.0129661560059, 32.3432388305664, 12.0, 0.27866929769516, 0.115141399204731, 0.0798510685563087, 77.8590316772461, 0.324295192956924, 0.675704836845398, 0.0, 1.10995411872864, -1.19707036018372, 2.49422812461853, 260.633270263672, 543.058166503906, 0.72133070230484, -0.0674292370676994, 0.0500731430947781, -962.075134277344, 2004.58972167969, 209.468719482422, -54.1922988891602, 40.2433547973633, -773.211547851562, -43.553882598877, 223.964126586914, 282.424896240234, 436.451171875, 2966.66479492188
InChI%3D1S%2FC9H7N7O2S%2Fc1-15-4-14-7%2816%2817%2918%299%2815%2919-8-5-6%2811-2-10-5%2912-3-13-8%2Fh2-4H%2C1H3%2C%28H%2C10%2C11%2C12%2C13%29, 455.974884033203, 0.14729805290699, 355.025512695312, 58.8280487060547, 24.3476905822754, 14.24729347229, 6.0, 0.150369837880135, 1.32317721843719, 0.0990271121263504, 36.7123107910156, 0.346659064292908, 0.653340935707092, 3.0, 0.0373712293803692, -0.654033899307251, 1.23264372348785, 186.043090820312, 350.631439208984, 0.849630177021027, -0.0601494610309601, 0.0494664087891579, -351.003356933594, 661.528503417969, 99.844596862793, -32.2806854248047, 26.5473613739014, -188.374557495117, -17.3242225646973, 80.6996612548828, 164.588363647461, 188.17497253418, 1012.53186035156
InChI%3D1S%2FC17H22N2O%2Fc1-17%2820-14-13-19%282%293%2C15-9-5-4-6-10-15%2916-11-7-8-12-18-16%2Fh4-12H%2C13-14H2%2C1-3H3, 546.975036621094, 0.254213362932205, 349.115814208984, 31.9138603210449, 29.2665538787842, 12.390549659729, 3.0, 0.0282044298946857, 0.0, 0.0930694490671158, 47.5914459228516, 0.226668730378151, 0.77333128452301, 0.0, 0.0, -0.323005825281143, 1.10200691223145, 127.580467224121, 435.269439697266, 0.971795558929443, -0.017588896676898, 0.0391115844249725, -181.803802490234, 620.264465332031, 71.8086547851562, -9.89990901947021, 22.0139503479004, -102.328247070312, -5.57216262817383, 15.8748607635498, 307.68896484375, 244.991348266602, 802.068298339844
InChI%3D1S%2FC19H29NO%2Fc21-19%2817-9-3-1-4-10-17%2C18-11-5-2-6-12-18%2913-16-20-14-7-8-15-20%2Fh1%2C3-4%2C9-10%2C18%2C21H%2C2%2C5-8%2C11-16H2, 554.807067871094, 0.284692317247391, 390.793151855469, 31.4899101257324, 33.6830024719238, 12.4917869567871, 2.0, 0.053171694278717, 4.80787420272827, 0.156338036060333, 54.6789970397949, 0.156716346740723, 0.843283653259277, 1.0, 2.23074388504028, -0.211517363786697, 1.13816547393799, 91.8301010131836, 494.133666992188, 0.946828305721283, -0.0173586644232273, 0.0363817028701305, -123.941513061523, 666.923706054688, 53.8091163635254, -10.1715478897095, 21.3183612823486, -72.6252365112305, -5.96015882492065, 31.1566886901855, 402.303588867188, 289.54443359375, 790.865234375
InChI%3D1S%2FC11H15NO2%2Fc1-8%282%297-14-11%2813%299-3-5-10%2812%296-4-9%2Fh3-6%2C8H%2C7%2C12H2%2C1-2H3, 362.981872558594, 0.259706407785416, 162.965972900391, 40.3369178771973, 18.6121044158936, 7.49446296691895, 3.0, 0.174473151564598, 2.78094983100891, 0.244448482990265, 32.0658950805664, 0.297278881072998, 0.702721118927002, 1.0, 0.868695974349976, -0.356591105461121, 0.842926025390625, 130.712692260742, 308.984527587891, 0.825526833534241, -0.0529735423624516, 0.0387643985450268, -156.792114257812, 370.632263183594, 57.4740104675293, -23.2923202514648, 17.0445995330811, -68.9410629272461, -10.2415685653687, 76.7153625488281, 178.271850585938, 135.859649658203, 527.424377441406
InChI%3D1S%2FC18H18ClN3S%2Fc1-21-8-10-22%2811-9-21%2918-14-12-13%2819%296-7-16%2814%2923-17-5-3-2-4-15%2817%2920-18%2Fh2-7%2C12H%2C8-11H2%2C1H3, 638.061889648438, 0.227509960532188, 371.511199951172, 42.9676208496094, 27.6577262878418, 14.3582201004028, 3.0, 0.0229556914418936, 1.72208535671234, 0.0883648917078972, 52.0622749328613, 0.346675843000412, 0.65332418680191, 0.0, 0.166737392544746, -0.462242245674133, 0.87111359834671, 226.397766113281, 426.655456542969, 0.977044284343719, -0.0321280509233475, 0.0336669273674488, -301.868774414062, 568.883544921875, 147.84977722168, -20.9813270568848, 21.9862957000732, -197.136367797852, -13.7019233703613, 14.9912872314453, 200.257675170898, 278.628692626953, 870.752319335938
InChI%3D1S%2FC18H22ClNO%2Fc1-18%2821-14-13-20%282%293%2C15-7-5-4-6-8-15%2916-9-11-17%2819%2912-10-16%2Fh4-12H%2C13-14H2%2C1-3H3, 597.487487792969, 0.268272787332535, 339.363311767578, 37.9228019714355, 28.3665542602539, 12.4511575698853, 2.0, 0.0150993000715971, 0.229203134775162, 0.0854767188429832, 50.4314460754395, 0.320059895515442, 0.679940104484558, 0.0, 0.0, -0.434062987565994, 0.922130048274994, 194.163497924805, 412.483917236328, 0.984900712966919, -0.0286793690174818, 0.0338327288627625, -263.323181152344, 559.407836914062, 117.788787841797, -17.3982639312744, 20.5245380401611, -159.744323730469, -10.554612159729, 9.15995121002197, 218.320419311523, 250.232299804688, 822.731018066406
InChI%3D1S%2FC35H45Cl2NO6%2Fc1-33-14-12-26%2839%2920-24%2833%298-11-27-28-13-15-35%2843%2C34%2828%2C2%2921-29%2840%2932%2827%2933%2930%2841%2922-44-31%2842%295-3-4-23-6-9-25%2810-7-23%2938%2818-16-36%2919-17-37%2Fh6-7%2C9-10%2C12%2C14%2C20%2C27-29%2C32%2C40%2C43H%2C3-5%2C8%2C11%2C13%2C15-19%2C21-22H2%2C1-2H3%2Ft27%3F%2C28-%2C29-%2C32%2B%2C33-%2C34%3F%2C35-%2Fm0%2Fs1, 738.74072265625, 0.117232657968998, 1722.04870605469, 104.192291259766, 56.804313659668, 29.6570072174072, 7.0, 0.195452094078064, 0.794599413871765, 0.078124113380909, 101.877685546875, 0.389859825372696, 0.610140204429626, 2.0, 0.235862210392952, -1.30510067939758, 2.04251456260681, 357.971618652344, 560.234375, 0.804547905921936, -0.0782977119088173, 0.035176046192646, -1198.35131835938, 1875.44921875, 328.691711425781, -71.8934326171875, 32.2988586425781, -1100.33337402344, -66.0129852294922, 179.465286254883, 202.262756347656, 514.410583496094, 3073.80053710938
InChI%3D1S%2FC12H16F3N%2Fc1-3-16-9%282%297-10-5-4-6-11%288-10%2912%2813%2C14%2915%2Fh4-6%2C8-9%2C16H%2C3%2C7H2%2C1-2H3, 475.084625244141, 0.262404710054398, 183.493362426758, 41.4705696105957, 21.760311126709, 8.45088768005371, 1.0, 0.0350203290581703, 1.06652700901031, 0.348372995853424, 34.5596885681152, 0.367029249668121, 0.632970750331879, 1.0, 4.59050559997559, -0.438966870307922, 0.757032871246338, 180.698059082031, 311.627990722656, 0.964979648590088, -0.049368392676115, 0.034865565598011, -216.114837646484, 372.707000732422, 88.9623641967773, -24.3053455352783, 17.165225982666, -106.398963928223, -11.9661550521851, 17.2414207458496, 130.929931640625, 153.422576904297, 588.821838378906
InChI%3D1S%2FC14H10N4O5%2Fc19-13-8-17%2814%2820%2916-13%2915-7-11-5-6-12%2823-11%299-1-3-10%284-2-9%2918%2821%2922%2Fh1-7H%2C8H2%2C%28H%2C16%2C19%2C20%29, 479.094879150391, 0.187155723571777, 344.924407958984, 79.5968017578125, 18.3620700836182, 18.8488712310791, 5.0, 0.223271444439888, 6.82237720489502, 0.185798779129982, 39.7179298400879, 0.510792434215546, 0.489207535982132, 1.0, 1.7470930814743, -0.946609258651733, 0.906607747077942, 315.062530517578, 301.748687744141, 0.776728570461273, -0.0795028135180473, 0.0495428293943405, -583.879211425781, 559.205810546875, 194.334106445312, -49.0382270812988, 30.558572769165, -360.143249511719, -30.2473297119141, 137.716323852539, -13.3138246536255, 186.121978759766, 1143.08508300781
InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29, 252.091644287109, 0.258414387702942, 83.6559906005859, 49.7028732299805, 8.61044883728027, 7.9871621131897, 4.0, 0.27831095457077, 8.54420375823975, 0.230724766850471, 19.3295516967773, 0.352358788251877, 0.647641241550446, 2.0, 1.94460344314575, -0.373019069433212, 0.685615122318268, 123.081687927246, 226.226150512695, 0.72168904542923, -0.076829619705677, 0.0654599741101265, -130.298477172852, 239.490737915039, 42.9933967590332, -26.8371887207031, 22.8656826019287, -45.5142784118652, -9.37444019317627, 97.2162017822266, 103.144470214844, 79.0225677490234, 369.789215087891
InChI%3D1S%2FC18H34N2O6S%2Fc1-5-6-10-7-11%2820%283%298-10%2917%2825%2919-12%289%282%2921%2916-14%2823%2913%2822%2915%2824%2918%2826-16%2927-4%2Fh9-16%2C18%2C21-24H%2C5-8H2%2C1-4H3%2C%28H%2C19%2C25%29%2Ft9-%2C10-%2C11%2B%2C12-%2C13%2B%2C14-%2C15-%2C16%3F%2C18-%2Fm1%2Fs1, 529.260681152344, 0.12115253508091, 1167.59143066406, 70.1904525756836, 44.6650390625, 20.8371334075928, 8.0, 0.229558452963829, 0.948828816413879, 0.0679987594485283, 64.2629623413086, 0.232360064983368, 0.767639935016632, 5.0, 0.592683136463165, -0.748919069766998, 2.47417807579041, 159.621520996094, 527.336120605469, 0.77044153213501, -0.0580209977924824, 0.0441548116505146, -514.475708007812, 1699.65563964844, 109.653228759766, -39.857967376709, 30.3324851989746, -353.423004150391, -27.3807353973389, 157.69694519043, 367.714599609375, 362.257598876953, 2214.13134765625
InChI%3D1S%2FC17H26N2O4S%2Fc1-4-19-10-6-7-13%2819%2912-18-17%2820%2915-11-14%2824%2821%2C22%295-2%298-9-16%2815%2923-3%2Fh8-9%2C11%2C13H%2C4-7%2C10%2C12H2%2C1-3H3%2C%28H%2C18%2C20%29, 465.883422851562, 0.175837993621826, 520.884460449219, 50.289794921875, 40.1153831481934, 12.7054719924927, 5.0, 0.208590865135193, 1.59243786334991, 0.11092484742403, 55.5646171569824, 0.240284934639931, 0.75971508026123, 1.0, 2.45143103599548, -0.475406110286713, 1.50310373306274, 141.449935913086, 447.225891113281, 0.791409134864807, -0.0487647950649261, 0.0366638787090778, -279.860076904297, 884.840881347656, 83.2681579589844, -28.7066555023193, 21.5831394195557, -164.746871948242, -16.8989143371582, 122.792404174805, 305.775970458984, 263.271087646484, 1164.70092773438
InChI%3D1S%2FC6H12O3%2Fc1-4-7-5%282%299-6%283%298-4%2Fh4-6H%2C1-3H3, 301.791320800781, 0.320201575756073, 91.4198532104492, 25.4767208099365, 18.8664836883545, 3.91789078712463, 3.0, 0.121892333030701, 4.6324405670166, 0.159639686346054, 20.9675159454346, 0.234534531831741, 0.765465438365936, 0.0, 0.0301227178424597, -0.237139448523521, 0.773967325687408, 80.6056976318359, 263.078002929688, 0.878107666969299, -0.0409592352807522, 0.0331691540777683, -81.5009689331055, 265.999969482422, 27.7028656005859, -14.0770215988159, 11.3996982574463, -28.010555267334, -4.83804321289062, 41.8924102783203, 182.472320556641, 90.4156265258789, 347.500915527344
InChI%3D1S%2FC11H16N2O3%2Fc1-4-6-11%287%283%295-2%298%2814%2912-10%2816%2913-9%2811%2915%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29, 308.999298095703, 0.205720961093903, 197.059921264648, 53.2411193847656, 21.0893115997314, 7.51584959030151, 5.0, 0.292495965957642, 6.02860164642334, 0.220050632953644, 34.6346893310547, 0.387658447027206, 0.612341523170471, 2.0, 0.996522545814514, -0.654028534889221, 1.03309714794159, 169.308135986328, 267.4375, 0.707504034042358, -0.0825019404292107, 0.0394022427499294, -285.644104003906, 451.20068359375, 73.9445877075195, -36.0323638916016, 17.2087574005127, -124.753814697266, -15.7369775772095, 127.746337890625, 98.1293640136719, 116.80216217041, 736.844787597656
InChI%3D1S%2FC10H16N2O3%2Fc1-4-6%283%2910%285-2%297%2813%2911-9%2815%2912-8%2810%2914%2Fh6H%2C4-5H2%2C1-3H3%2C%28H2%2C11%2C12%2C13%2C14%2C15%29, 324.760833740234, 0.21974977850914, 211.580841064453, 69.4758148193359, 21.0893115997314, 11.0900392532349, 5.0, 0.334208071231842, 5.92027997970581, 0.235050886869431, 32.8746871948242, 0.43698713183403, 0.563012897968292, 2.0, 8.67085552215576, -0.690202355384827, 0.889254570007324, 213.15412902832, 274.627136230469, 0.665791928768158, -0.0958219096064568, 0.0466104038059711, -336.667755126953, 433.76171875, 103.972595214844, -46.7401313781738, 22.7356815338135, -164.220230102539, -22.7989616394043, 163.020431518555, 61.4729995727539, 133.957977294922, 770.429504394531
InChI%3D1S%2FC23H28N4O11S%2Fc1-11%2838-21%2831%2923%282%2C3%2933-4%2937-20%2830%2916-12%289-36-22%2824%2932%2910-39-19-15%2818%2829%2927%2816%2919%2925-17%2828%2914%2826-34-5%2913-7-6-8-35-13%2Fh6-8%2C11%2C15%2C19H%2C9-10H2%2C1-5H3%2C%28H2%2C24%2C32%29%28H%2C25%2C28%29%2Fb26-14-%2Ft11%3F%2C15%3F%2C19-%2Fm1%2Fs1, , , , , 50.5597953796387, , 12.0, , , , 75.2722015380859, , , 3.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC22H30N4O2S2%2Fc1-23%282%2930%2827%2C28%2918-9-10-22-20%2817-18%2926%2819-7-4-5-8-21%2819%2929-22%2912-6-11-25-15-13-24%283%2914-16-25%2Fh4-5%2C7-10%2C17H%2C6%2C11-16H2%2C1-3H3, 701.393005371094, 0.170738369226456, 846.962341308594, 47.0475234985352, 49.4722099304199, 18.8963108062744, 5.0, 0.0890542566776276, 0.211203724145889, 0.122239202260971, 70.5277862548828, 0.280988246202469, 0.719011723995209, 0.0, 0.0, -0.558313846588135, 1.42865133285522, 216.35009765625, 553.611267089844, 0.910945773124695, -0.0292295552790165, 0.0318741910159588, -429.880096435547, 1100.00622558594, 166.58122253418, -22.5056285858154, 24.5418968200684, -330.991058349609, -17.3284645080566, 68.5683364868164, 337.261169433594, 426.25927734375, 1529.88635253906
InChI%3D1S%2FC12H13I3N2O2%2Fc1-17%282%296-16-12-9%2814%295-8%2813%297%2811%2812%2915%293-4-10%2818%2919%2Fh5-6H%2C3-4H2%2C1-2H3%2C%28H%2C18%2C19%29, 541.821838378906, 0.251231163740158, 259.260681152344, 53.0209655761719, 29.2396907806396, 12.3516178131104, 4.0, 0.174437716603279, 6.4249906539917, 0.196412637829781, 49.6423072814941, 0.543862342834473, 0.456137657165527, 1.0, 1.03772139549255, -0.717656016349792, 0.601898550987244, 356.940338134766, 299.366088867188, 0.825562298297882, -0.0521114356815815, 0.0286754667758942, -471.002288818359, 395.029907226562, 234.262252807617, -34.2010688781738, 18.8198928833008, -309.121826171875, -22.446382522583, 114.484603881836, -57.5742568969727, 196.475891113281, 866.032165527344
InChI%3D1S%2FC11H9FN2O3%2Fc12-6-1-2-8-7%285-6%2911%283-4-17-8%299%2815%2913-10%2816%2914-11%2Fh1-2%2C5H%2C3-4H2%2C%28H2%2C13%2C14%2C15%2C16%29, 242.72883605957, 0.202811419963837, 213.882629394531, 75.2546234130859, 15.5978631973267, 14.4882211685181, 4.0, 0.478819847106934, 4.21636247634888, 0.154578045010567, 30.5241374969482, 0.421663045883179, 0.578336954116821, 2.0, 2.52786111831665, -0.718940734863281, 0.986071705818176, 196.380813598633, 269.348449707031, 0.521180152893066, -0.0947888717055321, 0.0667956322431564, -334.831726074219, 459.242431640625, 91.4602890014648, -44.1459503173828, 31.108678817749, -155.94091796875, -20.56005859375, 223.000411987305, 72.9676284790039, 125.44344329834, 794.074157714844
InChI%3D1S%2FC12H14N4O4S%2Fc1-19-11-7-10%2812%2820-2%2915-14-11%2916-21%2817%2C18%299-5-3-8%2813%294-6-9%2Fh3-7H%2C13H2%2C1-2H3%2C%28H%2C14%2C16%29, 451.950958251953, 0.168665900826454, 401.396148681641, 63.3843994140625, 26.932897567749, 14.8610258102417, 6.0, 0.206612795591354, 3.6217737197876, 0.124977856874466, 40.9631004333496, 0.369270622730255, 0.630729377269745, 2.0, 0.12564143538475, -0.724206924438477, 1.23697507381439, 210.354049682617, 359.293334960938, 0.793387234210968, -0.0654725804924965, 0.045796949416399, -412.542572021484, 704.6396484375, 119.82763671875, -37.2962875366211, 26.0881118774414, -235.003814697266, -21.2457332611084, 117.696441650391, 148.939300537109, 204.670516967773, 1117.18225097656
InChI%3D1S%2FC28H33ClN2%2Fc1-28%282%2C3%2925-13-9-22%2810-14-25%2921-30-17-19-31%2820-18-30%2927%2823-7-5-4-6-8-23%2924-11-15-26%2829%2916-12-24%2Fh4-16%2C27H%2C17-21H2%2C1-3H3, 804.997497558594, 0.17033252120018, 807.654357910156, 45.9938545227051, 40.4558296203613, 21.3526554107666, 2.0, 0.00607292074710131, 0.807689785957336, 0.0417694076895714, 75.6641693115234, 0.29183766245842, 0.708162367343903, 0.0, 0.252209573984146, -0.507404148578644, 1.2312479019165, 236.364013671875, 573.552062988281, 0.99392706155777, -0.0242368560284376, 0.0325515642762184, -410.954772949219, 997.207458496094, 191.435012817383, -19.6298198699951, 26.36403465271, -332.8388671875, -15.8985061645508, 4.91855621337891, 337.188049316406, 464.529022216797, 1408.16223144531
InChI%3D1S%2FC19H19N3O5S%2Fc1-9-11%2812%2821-27-9%2910-7-5-4-6-8-10%2915%2823%2920-13-16%2824%2922-14%2818%2825%2926%2919%282%2C3%2928-17%2813%2922%2Fh4-8%2C13-14%2C17H%2C1-3H3%2C%28H%2C20%2C23%29%28H%2C25%2C26%29%2Ft13%3F%2C14-%2C17%2B%2Fm0%2Fs1, 515.432556152344, 0.125803008675575, 913.004943847656, 85.1298675537109, 33.8957595825195, 25.289457321167, 6.0, 0.285435169935226, 1.64805436134338, 0.100400507450104, 58.9862403869629, 0.365890502929688, 0.634109497070312, 3.0, 2.04287695884705, -1.01251065731049, 1.75473976135254, 263.925506591797, 457.398223876953, 0.714564859867096, -0.0694141536951065, 0.0486047901213169, -730.347961425781, 1265.7353515625, 190.375717163086, -50.0700759887695, 35.0597877502441, -526.817321777344, -36.1167335510254, 205.891159057617, 193.472717285156, 329.932189941406, 1996.08337402344
InChI%3D1S%2FC7H7NO3%2Fc8-4-1-2-5%287%2810%2911%296%289%293-4%2Fh1-3%2C9H%2C8H2%2C%28H%2C10%2C11%29, 175.165100097656, 0.266078531742096, 78.7629089355469, 59.2825317382812, 7.95044898986816, 6.93996047973633, 3.0, 0.474639594554901, 5.75898694992065, 0.216989055275917, 20.4935512542725, 0.475645631551743, 0.52435439825058, 3.0, 1.92437160015106, -0.642687559127808, 0.708502352237701, 158.589248657227, 174.829666137695, 0.525360405445099, -0.115374371409416, 0.0624275878071785, -214.2841796875, 236.228088378906, 52.876651763916, -38.4679946899414, 20.8145370483398, -71.4463958740234, -12.8259572982788, 158.253814697266, 16.2404232025146, 58.2915153503418, 450.512268066406
InChI%3D1S%2FC27H34O3%2Fc1-27-16-15-22-21-11-9-20%2828%2917-19%2821%298-10-23%2822%2924%2827%2912-13-25%2827%2930-26%2829%2914-7-18-5-3-2-4-6-18%2Fh2-6%2C17%2C21-25H%2C7-16H2%2C1H3%2Ft21%3F%2C22-%2C23%3F%2C24%2B%2C25%2B%2C27%3F%2Fm1%2Fs1, 531.651916503906, 0.174871206283569, 515.118347167969, 44.6689720153809, 38.814624786377, 12.1341409683228, 3.0, 0.12961445748806, 0.0298808012157679, 0.146741181612015, 71.2633743286133, 0.225892648100853, 0.774107336997986, 0.0, 0.443021982908249, -0.402880728244781, 1.38062453269958, 137.980529785156, 472.842956542969, 0.870385527610779, -0.0406070724129677, 0.0325220264494419, -246.089019775391, 843.31787109375, 84.2817459106445, -24.8037528991699, 19.8652172088623, -150.316940307617, -15.1507148742676, 79.1715545654297, 334.862396240234, 288.823577880859, 1089.40686035156
InChI%3D1S%2FC15H25NO3%2Fc1-12%282%2916-10-14%2817%2911-19-15-6-4-13%285-7-15%298-9-18-3%2Fh4-7%2C12%2C14%2C16-17H%2C8-11H2%2C1-3H3, 538.626525878906, 0.221990868449211, 523.801513671875, 48.1035690307617, 31.8221740722656, 15.6766204833984, 3.0, 0.113016098737717, 5.5191478729248, 0.120062701404095, 46.5758247375488, 0.189015537500381, 0.810984432697296, 2.0, 2.08232975006104, -0.331060737371445, 1.42043936252594, 114.780876159668, 492.475402832031, 0.886983931064606, -0.0367029160261154, 0.0425116941332817, -201.038726806641, 862.570739746094, 69.7014083862305, -22.2880764007568, 25.8154945373535, -122.082023620605, -13.534574508667, 68.6297378540039, 377.694519042969, 299.058776855469, 1063.60949707031
InChI%3D1S%2FC16H14FN3O%2Fc1-10-4-2-3-5-14%2810%2920-15%289-17%2919-13-7-6-11%2818%298-12%2813%2916%2820%2921%2Fh2-8H%2C9%2C18H2%2C1H3, 444.036254882812, 0.178802996873856, 334.866119384766, 55.4327239990234, 21.6323127746582, 14.2534980773926, 4.0, 0.193713515996933, 3.49147915840149, 0.142503932118416, 43.4876861572266, 0.347211360931396, 0.652788639068604, 2.0, 1.93603229522705, -0.587265431880951, 1.10411202907562, 191.215438842773, 359.502258300781, 0.806286513805389, -0.0536591522395611, 0.0469962731003761, -323.41748046875, 608.054016113281, 105.305725097656, -29.55104637146, 25.8816776275635, -178.111724853516, -16.274284362793, 106.681457519531, 168.286834716797, 197.984252929688, 931.471496582031
InChI%3D1S%2FC13H15N3O4S%2Fc1-8-9%282%2915-20-13%288%2916%2810%283%2917%2921%2818%2C19%2912-6-4-11%2814%295-7-12%2Fh4-7H%2C14H2%2C1-3H3, 405.435882568359, 0.163758084177971, 359.294891357422, 57.3582572937012, 30.780933380127, 12.0475702285767, 5.0, 0.248089909553528, 3.19769787788391, 0.136438056826591, 44.9570655822754, 0.330888211727142, 0.669111788272858, 2.0, 1.60937321186066, -0.611112415790558, 1.23577237129211, 178.417541503906, 360.790374755859, 0.751910090446472, -0.0649381577968597, 0.0414368696510792, -329.516632080078, 666.338256835938, 96.2041549682617, -35.0151710510254, 22.3430881500244, -177.677993774414, -18.8804569244385, 133.772048950195, 182.372833251953, 194.541030883789, 995.854919433594
InChI%3D1S%2FC7H11NO3%2Fc1-4-7%282%295%289%298%283%296%2810%2911-7%2Fh4H2%2C1-3H3, 256.042297363281, 0.266877442598343, 92.2207565307617, 32.3466720581055, 17.8372764587402, 2.91208124160767, 4.0, 0.266088932752609, 3.13895153999329, 0.323574244976044, 23.1607227325439, 0.294519931077957, 0.705480098724365, 0.0, 1.08882915973663, -0.316316664218903, 0.757691025733948, 102.750259399414, 246.123458862305, 0.733911097049713, -0.0687915980815887, 0.0239258278161287, -110.35457611084, 264.338500976562, 35.846866607666, -23.9995803833008, 8.347092628479, -38.499813079834, -8.37282371520996, 92.8314361572266, 143.373199462891, 85.8660125732422, 374.693084716797
InChI%3D1S%2FC16H22ClNO4%2Fc1-16%282%2C22-13-9-7-12%2817%298-10-13%2915%2820%2921-11-5-6-14%2819%2918%283%294%2Fh7-10H%2C5-6%2C11H2%2C1-4H3, 574.835693359375, 0.184960007667542, 497.706176757812, 47.3133773803711, 32.1985549926758, 13.2400522232056, 4.0, 0.103669784963131, 0.0, 0.164744526147842, 49.3174476623535, 0.32077693939209, 0.67922306060791, 0.0, 0.714977025985718, -0.571494996547699, 1.21010112762451, 205.721084594727, 435.600219726562, 0.896330237388611, -0.0415835529565811, 0.0321912877261639, -366.511901855469, 776.063659667969, 131.933319091797, -26.6684188842773, 20.6449584960938, -235.051895141602, -17.1030254364014, 66.4856414794922, 229.879119873047, 279.359710693359, 1142.57556152344
InChI%3D1S%2FC19H31NO%2Fc1-20%282%2915-10-16-21-19%2813-8-3-4-9-14-19%2917-18-11-6-5-7-12-18%2Fh5-7%2C11-12H%2C3-4%2C8-10%2C13-17H2%2C1-2H3, 581.36474609375, 0.281477212905884, 395.503540039062, 26.8554153442383, 37.7854156494141, 11.6122999191284, 2.0, 0.0174720995128155, 0.480969071388245, 0.0548525080084801, 56.0125846862793, 0.149388864636421, 0.85061115026474, 0.0, 0.0, -0.198394641280174, 1.12964701652527, 88.3938446044922, 503.309204101562, 0.982527911663055, -0.0122193042188883, 0.033167339861393, -117.390716552734, 668.415588378906, 52.3029098510742, -7.23019933700562, 19.6252174377441, -69.4604415893555, -4.27813100814819, 10.3382940292358, 414.915344238281, 297.8095703125, 785.806335449219
InChI%3D1S%2FC22H30N2O2S%2Fc1-3-21%2825%2924%2819-8-5-4-6-9-19%2922%2818-26-2%2912-15-23%2816-13-22%2914-11-20-10-7-17-27-20%2Fh4-10%2C17H%2C3%2C11-16%2C18H2%2C1-2H3, 738.699279785156, 0.213982686400414, 756.022521972656, 44.7430877685547, 41.9102096557617, 19.7564334869385, 4.0, 0.0334397181868553, 1.02378928661346, 0.116154827177525, 65.4277877807617, 0.274836540222168, 0.725163459777832, 0.0, 0.219174757599831, -0.490564167499542, 1.29436647891998, 210.04541015625, 554.210327148438, 0.966560304164886, -0.0247201714664698, 0.0338244773447514, -374.91650390625, 989.22705078125, 160.528411865234, -18.8925342559814, 25.8505535125732, -286.532104492188, -14.4387273788452, 25.5564956665039, 344.164947509766, 423.558471679688, 1364.1435546875
InChI%3D1S%2FC17H22NO.C11H8O3%2Fc1-18%282%2C15-16-9-5-3-6-10-16%2913-14-19-17-11-7-4-8-12-17%3B12-10-6-8-4-2-1-3-7%288%295-9%2810%2911%2813%2914%2Fh3-12H%2C13-15H2%2C1-2H3%3B1-6%2C12H%2C%28H%2C13%2C14%29%2Fq%2B1%3B%2Fp-1, , , , , 38.1750030517578, , 2.0, , , , 72.9249954223633, , , 1.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC7H5I2NO3.C4H11NO2%2Fc8-4-1-10%283-6%2811%2912%292-5%289%297%284%2913%3B6-3-1-5-2-4-7%2Fh1-2H%2C3H2%2C%28H%2C11%2C12%29%3B5-7H%2C1-4H2, , , , , 33.6001396179199, , 7.0, , , , 49.6058616638184, , , 4.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC16H17N3O4S%2Fc1-8-7-24-15-11%2814%2821%2919%2815%2912%288%2916%2822%2923%2918-13%2820%2910%2817%299-5-3-2-4-6-9%2Fh2-6%2C10-11%2C15H%2C7%2C17H2%2C1H3%2C%28H%2C18%2C20%29%28H%2C22%2C23%29%2Ft10-%2C11%3F%2C15-%2Fm1%2Fs1, , , , , 25.4205188751221, , 7.0, , , , 48.9034805297852, , , 3.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC20H22N2%2Fc1-22-13-10-16%2811-14-22%2919-18-7-3-2-5-15%2818%298-9-17-6-4-12-21-20%2817%2919%2Fh2-7%2C12H%2C8-11%2C13-14H2%2C1H3, 624.164123535156, 0.272692620754242, 340.632415771484, 34.0940322875977, 27.3505535125732, 14.5114192962646, 2.0, 0.0234098378568888, 1.96770787239075, 0.0745881870388985, 52.0694465637207, 0.255021154880524, 0.744978845119476, 0.0, 2.10050535202026, -0.285460025072098, 0.833898186683655, 162.990631103516, 476.135345458984, 0.976590156555176, -0.0178195424377918, 0.0355252362787724, -182.444915771484, 532.966003417969, 104.171546936035, -11.3889322280884, 22.7051010131836, -116.605278015137, -7.27896213531494, 14.9618349075317, 313.144683837891, 304.310455322266, 715.410888671875
InChI%3D1S%2FC19H24N2O3%2Fc1-13%287-8-14-5-3-2-4-6-14%2921-12-18%2823%2915-9-10-17%2822%2916%2811-15%2919%2820%2924%2Fh2-6%2C9-11%2C13%2C18%2C21-23H%2C7-8%2C12H2%2C1H3%2C%28H2%2C20%2C24%29, 481.906433105469, 0.169198215007782, 619.28759765625, 78.3093032836914, 26.8969688415527, 22.4883327484131, 4.0, 0.256741255521774, 4.29334831237793, 0.0960700735449791, 54.0490303039551, 0.355117201805115, 0.644882798194885, 5.0, 2.11038994789124, -0.811218619346619, 1.47315013408661, 230.247222900391, 418.122467041016, 0.743258774280548, -0.0672839507460594, 0.0534948408603668, -525.969543457031, 955.145874023438, 149.285308837891, -43.624870300293, 34.6844329833984, -341.022705078125, -28.2850437164307, 166.463241577148, 187.875228881836, 271.097930908203, 1481.11547851562
InChI%3D1S%2FC17H17N3O6S2%2Fc1-9%2821%2926-6-10-7-28-16-13%2815%2823%2920%2816%2914%2810%2917%2824%2925%2919-12%2822%298-27-11-2-4-18-5-3-11%2Fh2-5%2C13%2C16H%2C6-8H2%2C1H3%2C%28H%2C19%2C22%29%28H%2C24%2C25%29%2Ft13%3F%2C16-%2Fm1%2Fs1, , , , , 32.5545196533203, , 9.0, , , , 55.16748046875, , , 2.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC13H19ClN2O2%2Fc1-3-16%284-2%297-8-18-13%2817%2911-6-5-10%2815%299-12%2811%2914%2Fh5-6%2C9H%2C3-4%2C7-8%2C15H2%2C1-2H3, 445.402008056641, 0.203677982091904, 319.454223632812, 57.999698638916, 25.3849334716797, 14.2264699935913, 4.0, 0.199004858732224, 3.53831577301025, 0.193713426589966, 41.5330657958984, 0.322110265493393, 0.677889764308929, 1.0, 5.0624737739563, -0.490918666124344, 1.03315150737762, 179.112899780273, 376.947906494141, 0.800995111465454, -0.0582945607602596, 0.046010036021471, -272.980621337891, 574.4951171875, 99.5976638793945, -32.4153213500977, 25.5843772888184, -151.793838500977, -18.0248908996582, 110.658805847168, 197.835021972656, 209.605972290039, 847.475708007812
InChI%3D1S%2FC12H15N5O3S%2Fc1-7-8%282%2920-12%2815-7%2916-11%2814%2917-21%2818%2C19%2910-5-3-9%2813%294-6-10%2Fh3-6H%2C13H2%2C1-2H3%2C%28H3%2C14%2C15%2C16%2C17%29, 480.507263183594, 0.15375380218029, 567.817260742188, 69.5189208984375, 30.4829330444336, 18.5170459747314, 8.0, 0.233175158500671, 2.01859641075134, 0.109988614916801, 44.5950660705566, 0.354893922805786, 0.645106077194214, 5.0, 0.154801651835442, -0.795551776885986, 1.44610905647278, 222.383377075195, 404.235931396484, 0.766824841499329, -0.0637838765978813, 0.04715895652771, -498.508087158203, 906.159851074219, 139.349716186523, -39.9682083129883, 29.5507125854492, -312.374786376953, -25.0448513031006, 146.112060546875, 181.852554321289, 253.302032470703, 1404.66796875
InChI%3D1S%2FC32H41NO2%2Fc1-31%282%2C3%2926-18-16-25%2817-19-26%2930%2834%2915-10-22-33-23-20-29%2821-24-33%2932%2835%2C27-11-6-4-7-12-27%2928-13-8-5-9-14-28%2Fh4-9%2C11-14%2C16-19%2C29-30%2C34-35H%2C10%2C15%2C20-24H2%2C1-3H3, 719.769958496094, 0.169376388192177, 1068.15478515625, 52.8599128723145, 46.8014869689941, 24.9547958374023, 3.0, 0.0783471763134003, 3.81068134307861, 0.09236691147089, 86.3625106811523, 0.235088855028152, 0.76491117477417, 2.0, 0.878638446331024, -0.538272857666016, 1.75138425827026, 183.593963623047, 597.361694335938, 0.921652853488922, -0.0267694275826216, 0.0409167669713497, -420.367218017578, 1367.75341796875, 143.37873840332, -20.9057350158691, 31.9541797637939, -328.288146972656, -16.326452255249, 61.1856651306152, 413.767700195312, 466.512969970703, 1788.12060546875
InChI%3D1S%2FC25H35NO5%2Fc1-6-26%2819%282%2917-20-9-12-22%2828-3%2913-10-20%2915-7-8-16-31-25%2827%2921-11-14-23%2829-4%2924%2818-21%2930-5%2Fh9-14%2C18-19H%2C6-8%2C15-17H2%2C1-5H3, 713.275207519531, 0.144703805446625, 1287.28759765625, 63.1849975585938, 48.8642463684082, 29.5643482208252, 3.0, 0.121886424720287, 2.81464314460754, 0.121729977428913, 72.44775390625, 0.190259680151939, 0.809740304946899, 0.0, 2.66062927246094, -0.458420157432556, 1.95102441310883, 154.544372558594, 657.736877441406, 0.878113567829132, -0.0329791083931923, 0.0448079854249954, -372.366119384766, 1584.78063964844, 125.533500671387, -26.7883110046387, 36.3966865539551, -302.466003417969, -21.7596435546875, 99.0060577392578, 503.192504882812, 534.267333984375, 1957.14672851562
InChI%3D1S%2FC20H25N3O%2Fc1-4-23%285-2%2920%2824%2914-9-16-15-7-6-8-17-19%2815%2913%2811-21-17%2910-18%2816%2922%283%2912-14%2Fh6-9%2C11%2C14%2C18%2C21H%2C4-5%2C10%2C12H2%2C1-3H3%2Ft14-%2C18-%2Fm1%2Fs1, 579.257446289062, 0.231465891003609, 458.799438476562, 39.9146614074707, 29.6285533905029, 14.1055183410645, 3.0, 0.0767107084393501, 1.75202894210815, 0.155736416578293, 53.9714469909668, 0.227742150425911, 0.77225786447525, 1.0, 0.323248237371445, -0.343744963407516, 1.16561532020569, 142.881896972656, 484.502624511719, 0.92328929901123, -0.0277845691889524, 0.0358361564576626, -215.660263061523, 731.2890625, 89.6418914794922, -17.4316101074219, 22.4830513000488, -135.301910400391, -10.9363222122192, 48.1271133422852, 341.620727539062, 303.969451904297, 946.949340820312
InChI%3D1S%2FC10H16N2OS%2Fc1-4-5-12-9%2813%298%286-7%282%293%2911-10%2812%2914%2Fh4%2C7-8H%2C1%2C5-6H2%2C2-3H3%2C%28H%2C11%2C14%29, 435.039703369141, 0.231621876358986, 189.416885375977, 38.6319313049316, 24.0293121337891, 7.18730640411377, 3.0, 0.101669624447823, 8.01453876495361, 0.194966673851013, 34.1706886291504, 0.325774282217026, 0.674225687980652, 0.0, 0.441463619470596, -0.390251487493515, 0.807668328285217, 157.764617919922, 326.51123046875, 0.898330390453339, -0.0491260997951031, 0.0306464768946171, -188.989364624023, 391.13427734375, 76.4015960693359, -23.7905826568604, 14.8413486480713, -91.5229873657227, -11.5212049484253, 49.2361450195312, 168.746597290039, 158.121490478516, 580.123657226562
InChI%3D1S%2FC13H19NO%2Fc1-4-14%285-2%2911%283%2913%2815%2912-9-7-6-8-10-12%2Fh6-11H%2C4-5H2%2C1-3H3, 462.36279296875, 0.285889774560928, 176.358383178711, 29.2630271911621, 23.7089328765869, 7.19998836517334, 2.0, 0.0582936629652977, 0.0, 0.174451440572739, 37.4510688781738, 0.288305431604385, 0.711694598197937, 0.0, 0.362093329429626, -0.296360641717911, 0.731579184532166, 141.553359985352, 349.4306640625, 0.941706359386444, -0.029733395203948, 0.0298673734068871, -145.508346557617, 359.193695068359, 69.5004425048828, -14.5986232757568, 14.6644039154053, -71.4422760009766, -7.16769123077393, 28.6212596893311, 207.877319335938, 171.564895629883, 504.702056884766
InChI%3D1S%2FC10H14N2O4%2Fc1-10%2812-11%2C9%2815%2916%295-6-2-3-7%2813%298%2814%294-6%2Fh2-4%2C12-14H%2C5%2C11H2%2C1H3%2C%28H%2C15%2C16%29%2Ft10-%2Fm0%2Fs1, 229.188934326172, 0.177723109722137, 235.907363891602, 76.5779800415039, 14.9428977966309, 12.4716396331787, 4.0, 0.484927237033844, 4.93987989425659, 0.139379739761353, 32.3431015014648, 0.408097207546234, 0.591902792453766, 5.0, 0.131499156355858, -0.821494400501251, 1.19149267673492, 181.588638305664, 263.375549316406, 0.515072762966156, -0.109108932316303, 0.0629902631044388, -365.535583496094, 530.171569824219, 80.8004379272461, -48.5495681762695, 28.0284118652344, -162.650238037109, -21.602819442749, 215.775253295898, 81.7869110107422, 117.192687988281, 895.707153320312
InChI%3D1S%2FC12H19N3O%2Fc1-9%282%2915-12%2816%2911-6-4-10%285-7-11%298-14-13-3%2Fh4-7%2C9%2C13-14H%2C8H2%2C1-3H3%2C%28H%2C15%2C16%29, 448.013397216797, 0.198432177305222, 274.872314453125, 41.0063209533691, 22.3889331817627, 10.7982044219971, 4.0, 0.12869881093502, 8.95703029632568, 0.16689071059227, 37.8910675048828, 0.249493107199669, 0.75050687789917, 3.0, 0.251927405595779, -0.345612525939941, 1.03964626789093, 128.286590576172, 385.902313232422, 0.871301174163818, -0.0389076061546803, 0.0408419221639633, -177.710113525391, 534.574584960938, 65.9635391235352, -20.005859375, 21.0004634857178, -91.3765716552734, -10.2867908477783, 66.1754989624023, 257.61572265625, 198.426681518555, 712.28466796875
InChI%3D1S%2FC17H21NO%2Fc1-18%282%2913-14-19-17%2815-9-5-3-6-10-15%2916-11-7-4-8-12-16%2Fh3-12%2C17H%2C13-14H2%2C1-2H3, 549.567749023438, 0.277081280946732, 309.035980224609, 32.3917770385742, 26.8533477783203, 12.5238380432129, 2.0, 0.0154596986249089, 0.0, 0.0816868394613266, 45.8246536254883, 0.250734150409698, 0.749265849590302, 0.0, 0.0, -0.331902921199799, 0.991821587085724, 139.959136962891, 418.238189697266, 0.984540283679962, -0.0178351942449808, 0.0401940643787384, -185.267333984375, 553.632141113281, 78.1248168945312, -9.95555782318115, 22.4362201690674, -103.415733337402, -5.55716609954834, 8.62956237792969, 278.279083251953, 233.459442138672, 738.899475097656
InChI%3D1S%2FC29H53NO5%2Fc1-5-7-9-11-12-13-14-15-16-18-24%2834-29%2833%2926%2830-22-31%2920-23%283%294%2921-27-25%2828%2832%2935-27%2919-17-10-8-6-2%2Fh22-27H%2C5-21H2%2C1-4H3%2C%28H%2C30%2C31%29%2Ft24-%2C25-%2C26%3F%2C27%3F%2Fm0%2Fs1, 755.669616699219, 0.123762108385563, 1866.29675292969, 73.9477615356445, 65.0079727172852, 25.3867225646973, 6.0, 0.184376433491707, 4.89215087890625, 0.101147845387459, 91.4900283813477, 0.232782378792763, 0.767217636108398, 1.0, 0.0190857797861099, -0.659671723842621, 2.17418432235718, 215.671264648438, 710.821838378906, 0.815623581409454, -0.0502398610115051, 0.0295748300850391, -611.181274414062, 2014.36669921875, 199.817932128906, -46.5468864440918, 27.4008750915527, -566.255249023438, -43.1253662109375, 170.823486328125, 495.150573730469, 658.571533203125, 2625.5478515625
InChI%3D1S%2FC20H23N7O7%2Fc21-20-25-16-15%2818%2832%2926-20%2927%289-28%2912%288-23-16%297-22-11-3-1-10%282-4-11%2917%2831%2924-13%2819%2833%2934%295-6-14%2829%2930%2Fh1-4%2C9%2C12-13%2C22H%2C5-8H2%2C%28H%2C24%2C31%29%28H%2C29%2C30%29%28H%2C33%2C34%29%28H4%2C21%2C23%2C25%2C26%2C32%29, 459.713226318359, 0.0906084403395653, 1532.92333984375, 130.193923950195, 38.628589630127, 38.0670623779297, 14.0, 0.413993716239929, 1.68501782417297, 0.066529668867588, 66.5174102783203, 0.399952262639999, 0.600047767162323, 9.0, 0.338947474956512, -1.66024959087372, 2.49086976051331, 313.756591796875, 470.728515625, 0.586006283760071, -0.10410525649786, 0.0618557296693325, -1302.44104003906, 1954.05029296875, 246.13737487793, -81.6690216064453, 48.5248985290527, -1021.74560546875, -64.0681304931641, 324.771881103516, 156.971939086914, 369.279510498047, 3256.4912109375
InChI%3D1S%2FC22H30N2%2Fc1-3-23%284-2%2915-10-16-24%2821-13-6-5-7-14-21%2922-17-19-11-8-9-12-20%2819%2918-22%2Fh5-9%2C11-14%2C22H%2C3-4%2C10%2C15-18H2%2C1-2H3, 663.328491210938, 0.227358102798462, 463.807586669922, 31.6811237335205, 36.7562103271484, 15.2581434249878, 2.0, 0.00472844019532204, 0.716498613357544, 0.0477038100361824, 60.9237899780273, 0.21734943985939, 0.782650530338287, 0.0, 0.131913259625435, -0.289970874786377, 1.04415202140808, 144.859039306641, 521.620849609375, 0.995271563529968, -0.0131849367171526, 0.0343500673770905, -193.259765625, 695.906372070312, 96.5456314086914, -8.78749465942383, 22.8936290740967, -128.803741455078, -5.85668849945068, 3.15141010284424, 376.761810302734, 347.649810791016, 889.166076660156
InChI%3D1S%2FC19H21NS%2Fc1-20%282%2913-7-11-17-16-9-4-3-8-15%2816%2914-21-19-12-6-5-10-18%2817%2919%2Fh3-6%2C8-12H%2C7%2C13-14H2%2C1-2H3, 574.175109863281, 0.288309454917908, 259.198333740234, 33.1572456359863, 27.2173461914062, 11.9869365692139, 1.0, 0.0121110789477825, 2.02944803237915, 0.0590275190770626, 51.4426536560059, 0.283117562532425, 0.716882467269897, 0.0, 1.49123466014862, -0.303025096654892, 0.767290353775024, 164.551940917969, 416.662261962891, 0.987888932228088, -0.0215639714151621, 0.0354842618107796, -176.122482299805, 445.960052490234, 95.6399307250977, -12.5332870483398, 20.6239566802979, -102.364891052246, -7.28452444076538, 7.03913116455078, 252.110321044922, 242.170028686523, 622.08251953125
InChI%3D1S%2FC12H19NO3%2Fc1-9%282%2913-7-11%2815%298-16-12-5-3-10%2814%294-6-12%2Fh3-6%2C9%2C11%2C13-15H%2C7-8H2%2C1-2H3, 393.504821777344, 0.239871993660927, 318.195098876953, 55.7479705810547, 23.3469333648682, 14.0759592056274, 2.0, 0.23522861301899, 7.43926620483398, 0.134358212351799, 37.2950668334961, 0.258534610271454, 0.741465389728546, 3.0, 5.15393161773682, -0.419067949056625, 1.20186758041382, 133.026184082031, 381.512969970703, 0.764771401882172, -0.055178564041853, 0.0531668737530708, -215.626876831055, 618.407958984375, 68.4471817016602, -28.3915309906006, 27.3564395904541, -110.948471069336, -14.6085548400879, 121.034332275391, 248.486801147461, 196.303375244141, 834.034851074219
InChI%3D1S%2FC24H21I6N5O8%2Fc1-7%2837%2935%283%2920-17%2829%2910%2821%2839%2931-2%2913%2825%2911%2818%2820%2930%2923%2841%2933-6-8%2838%2934-19-15%2827%299%2822%2840%2932-4-5-36%2914%2826%2912%2816%2819%2928%2924%2842%2943%2Fh36H%2C4-6H2%2C1-3H3%2C%28H%2C31%2C39%29%28H%2C32%2C40%29%28H%2C33%2C41%29%28H%2C34%2C38%29%28H%2C42%2C43%29, 654.800415039062, 0.095950223505497, 1684.45166015625, 129.498626708984, 53.6733474731445, 41.4227066040039, 13.0, 0.350990355014801, 3.3992965221405, 0.0713310390710831, 100.258651733398, 0.596842885017395, 0.403157114982605, 6.0, 1.39531075954437, -2.44978880882263, 1.65479040145874, 602.168151855469, 406.754272460938, 0.649009644985199, -0.0876601040363312, 0.0406932979822159, -2471.64697265625, 1669.55517578125, 607.541015625, -88.4422454833984, 41.0563812255859, -2493.7001953125, -89.2313690185547, 354.1220703125, -195.413909912109, 410.383514404297, 4141.2021484375
InChI%3D1S%2FC15H14O3%2Fc1-11%2815%2816%2917%2912-6-5-9-14%2810-12%2918-13-7-3-2-4-8-13%2Fh2-11H%2C1H3%2C%28H%2C16%2C17%29, 432.42724609375, 0.235348165035248, 252.09814453125, 53.4548149108887, 18.178897857666, 12.4148769378662, 2.0, 0.202915266156197, 4.97321653366089, 0.189181610941887, 38.1411018371582, 0.3910793364048, 0.608920633792877, 1.0, 0.600900173187256, -0.55011910200119, 0.856549680233002, 212.164840698242, 330.346160888672, 0.797084748744965, -0.056350402534008, 0.0421818196773529, -298.445648193359, 464.687622070312, 115.101760864258, -30.5707130432129, 22.8841018676758, -161.910049438477, -16.5849475860596, 110.083763122559, 118.181312561035, 179.216430664062, 763.13330078125
InChI%3D1S%2FC19H27N5O3%2Fc1-4-6-17%2825%2923-7-5-8-24%2810-9-23%2919-21-14-12-16%2827-3%2915%2826-2%2911-13%2814%2918%2820%2922-19%2Fh11-12H%2C4-10H2%2C1-3H3%2C%28H2%2C20%2C21%2C22%29, 595.765808105469, 0.141347348690033, 953.592895507812, 59.3876724243164, 41.7730026245117, 20.4236087799072, 6.0, 0.14411324262619, 2.04893469810486, 0.0828157961368561, 60.6829986572266, 0.195934280753136, 0.804065704345703, 3.0, 0.309928953647614, -0.479582548141479, 1.96808779239655, 136.385971069336, 559.694213867188, 0.85588675737381, -0.0431656949222088, 0.0421515889465809, -333.827880859375, 1369.94689941406, 94.9355697631836, -30.0467853546143, 29.3408870697021, -232.370971679688, -20.9149723052979, 100.31436920166, 423.308227539062, 389.592041015625, 1703.77478027344
InChI%3D1S%2FC5H15N2O3PS%2Fc6-2-1-3-7-4-5-12-11%288%2C9%2910%2Fh7H%2C1-6H2%2C%28H2%2C8%2C9%2C10%29, 311.519104003906, 0.207653075456619, 210.772567749023, 61.5753860473633, 24.8361053466797, 10.6941566467285, 5.0, 0.324806243181229, 7.02715539932251, 0.231317400932312, 29.937894821167, 0.37752965092659, 0.622470378875732, 4.0, 0.611658573150635, -0.60052889585495, 0.990151166915894, 174.183639526367, 287.193725585938, 0.675193786621094, -0.0832217261195183, 0.0502381883561611, -277.070434570312, 456.833343505859, 80.364387512207, -38.3966217041016, 23.1787624359131, -127.834022521973, -17.71533203125, 149.858245849609, 113.010101318359, 132.504684448242, 733.903747558594
InChI%3D1S%2FC17H18N2O5S%2Fc18-25%2822%2C23%2915-11-12%2817%2820%2921%2910-14%2819-8-4-5-9-19%2916%2815%2924-13-6-2-1-3-7-13%2Fh1-3%2C6-7%2C10-11H%2C4-5%2C8-9H2%2C%28H%2C20%2C21%29%28H2%2C18%2C22%2C23%29, 431.815734863281, 0.150317922234535, 553.639465332031, 76.7983322143555, 30.3477268218994, 20.7672080993652, 6.0, 0.32351690530777, 4.12249088287354, 0.133355766534805, 51.0322723388672, 0.376696169376373, 0.623303830623627, 2.0, 1.5265645980835, -0.821174442768097, 1.35876393318176, 240.454406738281, 397.8701171875, 0.67648309469223, -0.0693446546792984, 0.0509677045047283, -524.17578125, 867.332336425781, 153.487945556641, -44.2643928527832, 32.533935546875, -334.59423828125, -28.2550468444824, 206.508773803711, 157.415710449219, 253.970245361328, 1391.50805664062
InChI%3D1S%2FC24H33NO3%2Fc1-3-25%284-2%2914-16-28-24%2826%2921%2818-22-12-8-15-27-22%2917-20-11-7-10-19-9-5-6-13-23%2819%2920%2Fh5-7%2C9-11%2C13%2C21-22H%2C3-4%2C8%2C12%2C14-18H2%2C1-2H3, 645.292175292969, 0.195661842823029, 711.188110351562, 41.2294387817383, 42.845832824707, 16.2574462890625, 4.0, 0.0537241101264954, 3.59408640861511, 0.13741546869278, 67.7501678466797, 0.20706395804882, 0.792936027050018, 0.0, 0.0, -0.399368286132812, 1.52935111522675, 141.202758789062, 540.725402832031, 0.946275889873505, -0.0254997964948416, 0.0349602922797203, -272.340484619141, 1042.90759277344, 96.2901382446289, -17.389030456543, 23.8404102325439, -185.716644287109, -11.8580703735352, 36.635986328125, 399.522674560547, 368.735900878906, 1315.248046875
InChI%3D1S%2FC8H7ClN2O2S%2Fc1-5-10-7-3-2-6%289%294-8%287%2914%2812%2C13%2911-5%2Fh2-4H%2C1H3%2C%28H%2C10%2C11%29, 341.72900390625, 0.229152843356133, 101.815788269043, 46.1293792724609, 16.5284481048584, 6.08830595016479, 4.0, 0.228045463562012, 3.30031418800354, 0.237734407186508, 27.6315517425537, 0.502022385597229, 0.497977614402771, 1.0, 0.0477993376553059, -0.523779094219208, 0.519559025764465, 222.235382080078, 220.444839477539, 0.771954536437988, -0.073136530816555, 0.0310682114213705, -231.866653442383, 229.998504638672, 98.3792037963867, -32.3760986328125, 13.7532825469971, -102.642776489258, -14.332257270813, 100.951217651367, -1.79054415225983, 97.5865707397461, 461.865173339844
InChI%3D1S%2FC14H12O3%2Fc1-7-4-12%2815%2917-14-9%283%2913-10%286-11%287%2914%295-8%282%2916-13%2Fh4-6H%2C1-3H3, 410.376953125, 0.357635915279388, 204.858657836914, 35.4538345336914, 21.1881046295166, 6.71584033966064, 3.0, 0.149013251066208, 3.5342173576355, 0.224358305335045, 37.0478935241699, 0.260072946548462, 0.739927053451538, 0.0, 0.762022733688354, -0.309628039598465, 0.880914986133575, 125.416694641113, 356.819915771484, 0.85098671913147, -0.0446407310664654, 0.0288788583129644, -149.313980102539, 424.809448242188, 60.4805221557617, -21.5273933410645, 13.9264421463013, -72.0046615600586, -10.3812971115112, 71.8596420288086, 231.403198242188, 172.07160949707, 574.123413085938
InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H, 252.666091918945, 0.354353904724121, 65.7358856201172, 41.4265022277832, 11.6196556091309, 7.01288557052612, 1.0, 0.297903448343277, 7.11457538604736, 0.340491086244583, 22.7783432006836, 0.352258801460266, 0.647741198539734, 0.0, 12.1642713546753, -0.276034027338028, 0.507577419281006, 126.768676757812, 233.105026245117, 0.702096581459045, -0.0609642378985882, 0.054149754345417, -99.3373870849609, 182.663772583008, 45.6207160949707, -21.9394264221191, 19.4870738983154, -35.7489128112793, -7.89542293548584, 107.207618713379, 106.336349487305, 83.8883743286133, 282.001159667969
InChI%3D1S%2FC19H20N2O2%2Fc1-2-3-14-17-18%2822%2920%2815-10-6-4-7-11-15%2921%2819%2817%2923%2916-12-8-5-9-13-16%2Fh4-13%2C17H%2C2-3%2C14H2%2C1H3, 562.536743164062, 0.177294686436653, 435.209533691406, 48.089168548584, 26.4201393127441, 15.0938472747803, 4.0, 0.119481205940247, 5.13498687744141, 0.149024114012718, 50.5798606872559, 0.319296777248383, 0.680703222751617, 0.0, 0.309316098690033, -0.500161945819855, 1.066286444664, 203.989013671875, 434.880615234375, 0.880518794059753, -0.0382915437221527, 0.0369807295501232, -319.538269042969, 681.218078613281, 130.322387695312, -24.4633026123047, 23.6258640289307, -204.143295288086, -15.6288614273071, 76.3329162597656, 230.891616821289, 277.83203125, 1000.75634765625
InChI%3D1S%2FC10H14N4O4%2Fc1-12-8-7%289%2817%2913%282%2910%2812%2918%2914%285-11-8%293-6%2816%294-15%2Fh5-6%2C15-16H%2C3-4H2%2C1-2H3, 282.797546386719, 0.173114001750946, 339.942596435547, 66.11474609375, 28.1937255859375, 11.4524993896484, 8.0, 0.385807275772095, 4.36805963516235, 0.125488325953484, 37.2102737426758, 0.293751686811447, 0.706248342990875, 3.0, 0.469626218080521, -0.666939735412598, 1.60348045825958, 135.254364013672, 325.183410644531, 0.614192724227905, -0.089570589363575, 0.0540204755961895, -307.084259033203, 738.302978515625, 62.2762184143066, -41.2416839599609, 24.873067855835, -141.393188476562, -18.9892292022705, 177.640243530273, 189.929046630859, 149.72673034668, 1045.38720703125
InChI%3D1S%2FC19H25N5O4%2Fc1-26-15-10-12-13%2811-16%2815%2927-2%2921-19%2822-17%2812%2920%2924-7-5-23%286-8-24%2918%2825%2914-4-3-9-28-14%2Fh10-11%2C14H%2C3-9H2%2C1-2H3%2C%28H2%2C20%2C21%2C22%29, 543.155639648438, 0.135838836431503, 883.414916992188, 60.6460952758789, 41.5025901794434, 18.4420852661133, 7.0, 0.163582175970078, 1.17603492736816, 0.0854546576738358, 60.1514091491699, 0.227362513542175, 0.772637486457825, 3.0, 0.0806230083107948, -0.616461277008057, 2.09489727020264, 147.645385742188, 501.737731933594, 0.8364177942276, -0.049657441675663, 0.0437328778207302, -400.319549560547, 1360.39086914062, 95.87841796875, -32.2467041015625, 28.399393081665, -259.960754394531, -20.9404640197754, 106.227508544922, 354.092346191406, 325.820007324219, 1760.71044921875
InChI%3D1S%2FC28H37FO7%2Fc1-15%282%2924%2834%2936-28%2823%2833%2914-35-17%284%2930%2916%283%2911-21-20-8-7-18-12-19%2831%299-10-25%2818%2C5%2927%2820%2C29%2922%2832%2913-26%2821%2C28%296%2Fh9-10%2C12%2C15-16%2C20-22%2C32H%2C7-8%2C11%2C13-14H2%2C1-6H3%2Ft16-%2C20-%2C21%3F%2C22-%2C25-%2C26-%2C27%3F%2C28-%2Fm0%2Fs1, 583.891418457031, 0.132456541061401, 1227.34362792969, 79.4448394775391, 49.3156585693359, 19.6138877868652, 7.0, 0.246904611587524, 2.95364165306091, 0.0900167152285576, 80.1223373413086, 0.305569022893906, 0.694430947303772, 1.0, 0.0169854257255793, -0.898425698280334, 2.0417468547821, 236.914398193359, 538.407592773438, 0.753095388412476, -0.0698382183909416, 0.0326286740601063, -696.569213867188, 1583.01135253906, 183.684951782227, -54.1471099853516, 25.2977294921875, -540.065490722656, -41.9814453125, 191.430587768555, 301.493225097656, 417.439270019531, 2279.58056640625
InChI%3D1S%2FC17H35N5O6%2Fc1-7%2819%299-5-4-8%2820%2917%2827-9%2928-15-11%2821%2913%2824%2916%2826-3%2912%2814%2815%2925%2922%282%2910%2823%296-18%2Fh7-9%2C11-17%2C24-25H%2C4-6%2C18-21H2%2C1-3H3%2Ft7-%2C8%3F%2C9-%2C11-%2C12-%2C13-%2C14%2B%2C15%3F%2C16%3F%2C17%2B%2Fm0%2Fs1, 514.388000488281, 0.103239670395851, 1343.4287109375, 84.6150436401367, 44.3082466125488, 26.3299427032471, 11.0, 0.250799268484116, 1.95225870609283, 0.0575964823365211, 63.5697555541992, 0.241873815655708, 0.758126199245453, 6.0, 0.998043775558472, -0.909236192703247, 2.84989833831787, 166.066284179688, 520.516052246094, 0.749200701713562, -0.0673855990171432, 0.0558553338050842, -624.265502929688, 1956.68981933594, 114.018180847168, -46.2657623291016, 38.3492851257324, -428.609680175781, -31.7652549743652, 172.194351196289, 354.449768066406, 357.377136230469, 2580.95532226562
InChI%3D1S%2FC22H22N2O8%2Fc1-7-8-5-4-6-9%2825%2911%288%2916%2826%2912-10%287%2917%2827%2914-15%2824%282%293%2918%2828%2913%2821%2823%2931%2920%2830%2922%2814%2C32%2919%2812%2929%2Fh4-6%2C10%2C14-15%2C17%2C25%2C27-29%2C32H%2C1H2%2C2-3H3%2C%28H2%2C23%2C31%29%2Ft10-%2C14-%2C15%2B%2C17%2B%2C22%2B%2Fm1%2Fs1, 368.651458740234, 0.101573057472706, 873.544982910156, 107.833389282227, 24.6669330596924, 25.3339576721191, 9.0, 0.436338663101196, 2.23026037216187, 0.0623613633215427, 60.0050659179688, 0.42674133181572, 0.573258638381958, 7.0, 0.0470683388411999, -1.5202112197876, 2.04216027259827, 279.101654052734, 374.928405761719, 0.563661336898804, -0.105649925768375, 0.0592253468930721, -994.263854980469, 1335.63427734375, 182.540878295898, -69.0982284545898, 38.7351570129395, -650.278442382812, -45.1923179626465, 285.378601074219, 95.8267288208008, 245.214447021484, 2329.89819335938
InChI%3D1S%2FC18H23NO%2Fc1-15-9-7-8-12-17%2815%2918%2820-14-13-19%282%293%2916-10-5-4-6-11-16%2Fh4-12%2C18H%2C13-14H2%2C1-3H3, 562.992126464844, 0.272592574357986, 323.266021728516, 30.1154613494873, 29.0397605895996, 12.2034893035889, 2.0, 0.00633332272991538, 0.978154003620148, 0.0805503204464912, 48.9182395935059, 0.251559108495712, 0.748440861701965, 0.0, 0.0, -0.338469386100769, 1.00701713562012, 142.528472900391, 424.051971435547, 0.993666648864746, -0.0151375066488981, 0.0380155108869076, -191.770141601562, 570.556213378906, 80.7538528442383, -8.57661533355713, 21.5388469696045, -108.653221130371, -4.85934257507324, 3.58833694458008, 281.523498535156, 240.259567260742, 762.326354980469
InChI%3D1S%2FC4H6O4%2Fc5-3%286%291-2-4%287%298%2Fh1-2H2%2C%28H%2C5%2C6%29%28H%2C7%2C8%29, 106.041381835938, 0.277404397726059, 69.7649002075195, 61.5490264892578, 8.47524166107178, 6.86345434188843, 4.0, 0.668535947799683, 7.27604913711548, 0.21703465282917, 14.24875831604, 0.429606735706329, 0.570393264293671, 2.0, 1.747314453125, -0.51339989900589, 0.681646347045898, 137.438995361328, 182.479187011719, 0.33146408200264, -0.125329688191414, 0.0670602098107338, -164.245956420898, 218.071060180664, 43.9692344665527, -40.0952453613281, 21.4537811279297, -52.5452690124512, -12.8271980285645, 213.876800537109, 45.0401802062988, 58.3784065246582, 382.317016601562
InChI%3D1S%2FC9H8O4%2Fc1-6%2810%2913-8-5-3-2-4-7%288%299%2811%2912%2Fh2-5H%2C1H3%2C%28H%2C11%2C12%29, 234.787872314453, 0.246732950210571, 105.476119995117, 52.746410369873, 12.5776557922363, 6.54556226730347, 3.0, 0.394999325275421, 3.2674036026001, 0.220829263329506, 24.3823432922363, 0.472555071115494, 0.527444899082184, 1.0, 1.54174172878265, -0.627465486526489, 0.700349032878876, 183.388565063477, 204.690139770508, 0.605000674724579, -0.0924550220370293, 0.043461762368679, -243.505996704102, 271.790557861328, 71.1691970825195, -35.879825592041, 16.866584777832, -94.4994964599609, -13.9241971969604, 153.290832519531, 21.3015766143799, 79.4358825683594, 515.296569824219
InChI%3D1S%2FC17H16ClN3O%2Fc18-12-5-6-15-13%2811-12%2917%2821-9-7-19-8-10-21%2920-14-3-1-2-4-16%2814%2922-15%2Fh1-6%2C11%2C19H%2C7-10H2, 536.180786132812, 0.207917183637619, 318.744720458984, 45.5855445861816, 23.7873115539551, 12.9173288345337, 3.0, 0.0570476017892361, 2.67604231834412, 0.0809318646788597, 46.8706893920898, 0.34691533446312, 0.653084635734558, 1.0, 1.79933059215546, -0.5236656665802, 0.985825538635254, 197.262710571289, 371.3564453125, 0.942952394485474, -0.0402176566421986, 0.0399511940777302, -297.766296386719, 560.559265136719, 112.167350769043, -22.8685283660889, 22.7170143127441, -169.315628051758, -13.0034828186035, 32.4383583068848, 174.093734741211, 211.160385131836, 858.325561523438
InChI%3D1S%2FC27H43NO9%2Fc1-11-4-5-14-24%283%2C34%2916-12%2810-28%2814%299-11%2913-8-25-21%2826%2813%2C35%2922%2833%2917%2816%2930%2919%2832%2918%2831%2920-23%2825%2C2%297-6-15%2829%2927%2820%2C36%2937-25%2Fh11-22%2C29-36H%2C4-10H2%2C1-3H3%2Ft11-%2C12%3F%2C13-%2C14-%2C15-%2C16%2B%2C17%2B%2C18-%2C19%2B%2C20-%2C21%2B%2C22-%2C23-%2C24%2B%2C25%3F%2C26%3F%2C27%3F%2Fm0%2Fs1, 440.250885009766, 0.0955401808023453, 1603.25561523438, 97.7426910400391, 50.9039001464844, 30.009822845459, 10.0, 0.38269892334938, 2.27737307548523, 0.0523466169834137, 84.5101013183594, 0.226507425308228, 0.773492574691772, 8.0, 1.50310266017914, -0.923044621944427, 3.15207386016846, 161.542068481445, 551.64453125, 0.617301106452942, -0.0780499652028084, 0.0590006820857525, -658.303100585938, 2248.01708984375, 115.20964050293, -55.6641883850098, 42.078498840332, -469.492950439453, -39.6989555358887, 272.935729980469, 390.102478027344, 393.425537109375, 2906.32006835938
InChI%3D1S%2FC7H11NO2%2Fc1-3-7%282%294-5%289%298-6%287%2910%2Fh3-4H2%2C1-2H3%2C%28H%2C8%2C9%2C10%29, 241.725891113281, 0.359338223934174, 83.257438659668, 44.5898399353027, 14.303277015686, 5.55762052536011, 3.0, 0.321284979581833, 12.8533325195312, 0.26248437166214, 22.3587226867676, 0.322004437446594, 0.677995562553406, 1.0, 0.288917273283005, -0.311735779047012, 0.656374454498291, 114.682601928711, 241.469650268555, 0.67871505022049, -0.0813843458890915, 0.0438144654035568, -111.025405883789, 233.769241333008, 40.8444671630859, -28.9852180480957, 15.6046199798584, -39.5419464111328, -10.3231506347656, 114.426368713379, 126.787048339844, 85.9999618530273, 344.794647216797
InChI%3D1S%2FC16H16N2O6S2%2Fc1-8%2819%2924-6-9-7-26-15-12%2814%2821%2918%2815%2913%289%2916%2822%2923%2917-11%2820%295-10-3-2-4-25-10%2Fh2-4%2C12%2C15H%2C5-7H2%2C1H3%2C%28H%2C17%2C20%29%28H%2C22%2C23%29%2Ft12-%2C15-%2Fm1%2Fs1, , , , , 30.1413116455078, , 8.0, , , , 51.6406898498535, , , 2.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC27H29NO10%2Fc1-10-22%2830%2914%2828%297-17%2837-10%2938-16-9-27%2835%2C11%282%2929%298-13-19%2816%2926%2834%2921-20%2824%2813%2932%2923%2831%2912-5-4-6-15%2836-3%2918%2812%2925%2821%2933%2Fh4-6%2C10%2C14%2C16-17%2C22%2C30%2C32%2C34-35H%2C7-9%2C28H2%2C1-3H3%2Ft10-%2C14-%2C16-%2C17-%2C22%2B%2C27-%2Fm0%2Fs1, 580.058349609375, 0.0993873924016953, 1724.04174804688, 102.057350158691, 39.6650047302246, 29.006404876709, 8.0, 0.281287044286728, 1.82846438884735, 0.0557809472084045, 75.9769973754883, 0.32296684384346, 0.677033185958862, 5.0, 0.103655062615871, -1.26259291172028, 2.64676475524902, 260.659851074219, 546.419494628906, 0.718712985515594, -0.08192178606987, 0.0445309020578861, -1019.01257324219, 2136.14916992188, 210.373168945312, -66.1173782348633, 35.9399681091309, -822.424011230469, -53.3619728088379, 227.020950317383, 285.759613037109, 441.003845214844, 3155.16186523438
InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5%2C9H%2C1H3, 239.989730834961, 0.330432623624802, 83.2207870483398, 44.868408203125, 11.6196556091309, 6.24967670440674, 2.0, 0.313483476638794, 11.4335708618164, 0.268591731786728, 21.8203449249268, 0.375621378421783, 0.624378621578217, 1.0, 1.96811556816101, -0.409685641527176, 0.681002140045166, 131.308227539062, 218.267807006836, 0.686516523361206, -0.0772093310952187, 0.0511415898799896, -143.216293334961, 238.062042236328, 45.9022102355957, -26.9905338287354, 17.8778743743896, -50.0649833679199, -9.43524360656738, 109.586311340332, 86.9595794677734, 76.3012008666992, 381.2783203125
InChI%3D1S%2FC19H17ClN2O%2Fc20-15-8-9-17-16%2810-15%2919%2814-4-2-1-3-5-14%2921-11-18%2823%2922%2817%2912-13-6-7-13%2Fh1-5%2C8-10%2C13H%2C6-7%2C11-12H2, 553.433410644531, 0.196732580661774, 327.703491210938, 53.8189010620117, 23.2625198364258, 14.4434385299683, 3.0, 0.119218423962593, 7.4404125213623, 0.161811456084251, 49.9574813842773, 0.412327945232391, 0.587672054767609, 0.0, 3.62828016281128, -0.582363903522491, 0.830016493797302, 259.083618164062, 369.259948730469, 0.880781590938568, -0.0490692853927612, 0.0365827418863773, -365.924621582031, 521.535522460938, 162.793518066406, -30.8323707580566, 22.9865303039551, -229.926376342773, -19.3733215332031, 74.9101333618164, 110.176338195801, 232.022109985352, 887.460144042969
InChI%3D1S%2FC9H13N3O5%2Fc10-5-1-2-12%289%2816%2911-5%298-7%2815%296%2814%294%283-13%2917-8%2Fh1-2%2C4%2C6-8%2C13-15H%2C3H2%2C%28H2%2C10%2C11%2C16%29%2Ft4%3F%2C6-%2C7%2B%2C8%3F%2Fm1%2Fs1, 258.336364746094, 0.148386403918266, 442.045776367188, 93.3941421508789, 23.1405181884766, 18.8889617919922, 8.0, 0.477255135774612, 3.38915276527405, 0.0805573910474777, 34.485481262207, 0.317089319229126, 0.682910680770874, 6.0, 1.62170600891113, -0.840414106845856, 1.8099879026413, 156.703033447266, 337.489074707031, 0.522744834423065, -0.11164128780365, 0.0773422047495842, -415.326019287109, 894.481689453125, 77.4413986206055, -55.1722412109375, 38.2219047546387, -205.250823974609, -27.2656860351562, 235.855712890625, 180.786026000977, 166.784423828125, 1309.80773925781
InChI%3D1S%2FC10H14N4O3%2Fc1-6%2815%294-14-5-11-8-7%2814%299%2816%2913%283%2910%2817%2912%288%292%2Fh5-6%2C15H%2C4H2%2C1-3H3, 332.913482666016, 0.204115316271782, 278.863128662109, 44.798267364502, 28.1937255859375, 8.00024032592773, 7.0, 0.234394833445549, 4.55155754089355, 0.148561343550682, 36.408275604248, 0.230985954403877, 0.769014060497284, 2.0, 1.03719592094421, -0.44298529624939, 1.47481667995453, 100.441246032715, 334.395812988281, 0.76560515165329, -0.0607124418020248, 0.0423106737434864, -192.626419067383, 641.304931640625, 43.6755752563477, -26.4000205993652, 18.3982486724854, -83.7611083984375, -11.4797067642212, 101.923561096191, 233.954559326172, 145.407684326172, 833.931335449219
InChI%3D1S%2FC6H9N3O3%2Fc1-5-7-4-6%289%2811%2912%298%285%292-3-10%2Fh4%2C10H%2C2-3H2%2C1H3, 316.243499755859, 0.315897226333618, 127.930587768555, 43.5818786621094, 18.1076908111572, 6.98908376693726, 3.0, 0.18284609913826, 10.0129861831665, 0.168025285005569, 24.9343090057373, 0.31586828827858, 0.684131741523743, 2.0, 4.6686315536499, -0.394371151924133, 0.854159295558929, 122.242935180664, 264.763122558594, 0.817153871059418, -0.0659486204385757, 0.046664297580719, -152.6240234375, 330.564819335938, 47.3087577819824, -25.5225143432617, 18.0593662261963, -59.0664253234863, -9.87736797332764, 70.7625503540039, 142.52018737793, 102.46492767334, 483.188842773438
InChI%3D1S%2FC14H10N2O6%2Fc17-11-3-1-7%285-9%2811%2913%2819%2920%2915-16-8-2-4-12%2818%2910%286-8%2914%2821%2922%2Fh1-6%2C17-18H%2C%28H%2C19%2C20%29%28H%2C21%2C22%29, 274.783996582031, 0.15274241566658, 367.528839111328, 103.932739257812, 14.1680698394775, 21.4550876617432, 6.0, 0.528379082679749, 3.74529027938843, 0.12457487732172, 38.3199310302734, 0.540099918842316, 0.459900051355362, 4.0, 1.64543902873993, -1.27146780490875, 1.08266651630402, 314.682434082031, 267.954986572266, 0.471620917320251, -0.115180820226669, 0.0632023960351944, -740.8046875, 630.802001953125, 183.345748901367, -67.1086578369141, 36.8240814208984, -431.620544433594, -39.1000137329102, 307.853424072266, -46.7274513244629, 156.120590209961, 1371.60668945312
InChI%3D1S%2FC11H11ClO3%2Fc1-2-5-15-10-4-3-8%286-9%2810%2912%297-11%2813%2914%2Fh2-4%2C6H%2C1%2C5%2C7H2%2C%28H%2C13%2C14%29, 411.524658203125, 0.245591506361961, 275.740051269531, 75.4100341796875, 15.3192768096924, 20.4330177307129, 2.0, 0.287148594856262, 3.5600311756134, 0.190511852502823, 31.2807235717773, 0.401249974966049, 0.598750054836273, 1.0, 6.42271757125854, -0.554466843605042, 0.827382147312164, 231.639099121094, 345.654663085938, 0.712851405143738, -0.0693157389760017, 0.061311062425375, -320.090240478516, 477.642517089844, 133.72380065918, -40.0155410766602, 35.3944931030273, -184.786087036133, -23.1007232666016, 165.769088745117, 114.015556335449, 199.54426574707, 797.732788085938
InChI%3D1S%2FC13H21NO3%2Fc1-13%282%2C3%2914-7-12%2817%299-4-5-11%2816%2910%286-9%298-15%2Fh4-6%2C12%2C14-17H%2C7-8H2%2C1-3H3, 388.288848876953, 0.224789306521416, 382.954437255859, 64.1243515014648, 23.6173477172852, 16.3350391387939, 3.0, 0.28914812207222, 7.20196199417114, 0.1252251714468, 40.3886528015137, 0.262046635150909, 0.737953364849091, 4.0, 4.54041910171509, -0.45576947927475, 1.28349900245667, 143.137817382812, 403.092498779297, 0.710851907730103, -0.0626463145017624, 0.0547480396926403, -248.955093383789, 701.086059570312, 78.1862106323242, -34.2193145751953, 29.9050388336182, -135.98681640625, -18.6916275024414, 157.941467285156, 259.954681396484, 220.181335449219, 950.041137695312
InChI%3D1S%2FC11H21N%2Fc1-10%282%298-5-6-9%287-8%2911%2810%2C3%2912-4%2Fh8-9%2C12H%2C5-7H2%2C1-4H3, 386.033447265625, 0.444998294115067, 94.127326965332, 13.6224765777588, 23.6173477172852, 4.06171417236328, 1.0, 0.00944678578525782, 1.6382851600647, 0.17368970811367, 34.4626541137695, 0.11992035061121, 0.880079627037048, 1.0, 1.14886927604675, -0.0844485908746719, 0.619757115840912, 46.7347564697266, 342.980224609375, 0.990553200244904, -0.00821166485548019, 0.0267433058470488, -32.9108810424805, 241.528625488281, 18.2132358551025, -3.20020890235901, 10.4222679138184, -12.8258638381958, -1.24716937541962, 3.68155384063721, 296.245483398438, 133.664535522461, 274.439514160156
InChI%3D1S%2FC14H21N3O3S%2Fc1-12-6-8-13%289-7-12%2921%2819%2C20%2916-14%2818%2915-17-10-4-2-3-5-11-17%2Fh6-9H%2C2-5%2C10-11H2%2C1H3%2C%28H2%2C15%2C16%2C18%29, 483.65673828125, 0.194695070385933, 472.045928955078, 58.9064064025879, 32.0733451843262, 15.8656463623047, 6.0, 0.242538094520569, 6.30431795120239, 0.144383728504181, 47.2486534118652, 0.325186729431152, 0.674813270568848, 2.0, 2.36595058441162, -0.557931065559387, 1.15779423713684, 207.639144897461, 430.883697509766, 0.757461905479431, -0.0533402748405933, 0.0389139093458652, -356.251739501953, 739.278015136719, 132.582336425781, -34.0589828491211, 24.8474216461182, -227.474868774414, -21.7474384307861, 154.866119384766, 223.244552612305, 275.129089355469, 1095.52978515625
InChI%3D1S%2FC19H19NOS%2Fc1-20-9-6-13%287-10-20%2918-15-5-3-2-4-14%2815%2912-17%2821%2919-16%2818%298-11-22-19%2Fh2-5%2C8%2C11H%2C6-7%2C9-10%2C12H2%2C1H3, 571.133483886719, 0.248228594660759, 345.334655761719, 43.1419792175293, 30.3617610931396, 12.1538171768188, 2.0, 0.0817025899887085, 2.84395384788513, 0.122267134487629, 53.578239440918, 0.274596184492111, 0.725403845310211, 0.0, 0.115354090929031, -0.337945193052292, 0.892753660678864, 170.784622192383, 451.163665771484, 0.918297410011292, -0.0379460081458092, 0.0314198546111584, -210.184432983398, 555.24658203125, 106.219200134277, -23.6004543304443, 19.541524887085, -130.723846435547, -14.678261756897, 50.8147850036621, 280.379058837891, 280.600463867188, 765.431030273438
InChI%3D1S%2FC28H31FN4O%2Fc1-34-25-12-8-21%289-13-25%2914-17-32-18-15-24%2816-19-32%2930-28-31-26-4-2-3-5-27%2826%2933%2828%2920-22-6-10-23%2829%2911-7-22%2Fh2-13%2C24H%2C14-20H2%2C1H3%2C%28H%2C30%2C31%29, 740.685241699219, 0.156248807907104, 1094.78039550781, 59.1427726745605, 42.9484176635742, 27.3523921966553, 4.0, 0.0981528162956238, 2.98580813407898, 0.0717356726527214, 75.7095794677734, 0.272646754980087, 0.727353274822235, 1.0, 0.146639361977577, -0.60838782787323, 1.6230263710022, 223.924209594727, 597.373718261719, 0.901847183704376, -0.0314610712230206, 0.0405502803623676, -499.667663574219, 1332.98815917969, 183.908493041992, -25.8389110565186, 33.3038597106934, -410.376007080078, -21.2214450836182, 80.6127014160156, 373.449493408203, 490.621795654297, 1832.65588378906
InChI%3D1S%2FC14H21N3O3S%2Fc1-10-7-8-12%289-13%2810%2915%2921%2819%2C20%2917-14%2818%2916-11-5-3-2-4-6-11%2Fh7-9%2C11H%2C2-6%2C15H2%2C1H3%2C%28H2%2C16%2C17%2C18%29, 423.636657714844, 0.181120321154594, 450.600067138672, 64.0550765991211, 30.7533473968506, 16.1319980621338, 6.0, 0.284027099609375, 7.73715162277222, 0.133913338184357, 47.2486534118652, 0.30429345369339, 0.69570654630661, 3.0, 2.44567608833313, -0.562942206859589, 1.28705561161041, 180.048522949219, 411.645202636719, 0.715972900390625, -0.0621790774166584, 0.0460780672729015, -333.089385986328, 761.542724609375, 106.533576965332, -36.7909698486328, 27.264102935791, -197.086898803711, -21.768985748291, 168.057067871094, 231.596694946289, 243.567886352539, 1094.63208007812
InChI%3D1S%2FC8H8F3N3O4S2%2Fc9-8%2810%2C11%294-1-5-7%282-6%284%2919%2812%2C15%2916%2920%2817%2C18%2914-3-13-5%2Fh1-2%2C13-14H%2C3H2%2C%28H2%2C12%2C15%2C16%29, 329.312896728516, 0.132109463214874, 249.963012695312, 89.0800323486328, 25.9666557312012, 16.5020122528076, 7.0, 0.394236892461777, 1.04666423797607, 0.202028349041939, 33.3933448791504, 0.591171026229858, 0.408829003572464, 3.0, 3.15769910812378, -1.22302508354187, 0.845792651176453, 321.380157470703, 222.252990722656, 0.605763137340546, -0.108023174107075, 0.0558373890817165, -664.876953125, 459.800903320312, 174.712890625, -58.7249755859375, 30.355052947998, -361.449127197266, -31.9248428344727, 214.320220947266, -99.1271591186523, 120.824089050293, 1124.67785644531
InChI%3D1S%2FC28H31N3O6%2Fc1-18-24%2827%2832%2936-3%2926%2821-11-7-12-22%2815-21%2931%2834%2935%2925%2819%282%2929-18%2928%2833%2937-23-13-8-14-30%2817-23%2916-20-9-5-4-6-10-20%2Fh4-7%2C9-12%2C15%2C23%2C26%2C29H%2C8%2C13-14%2C16-17H2%2C1-3H3%2Ft23-%2C26-%2Fm1%2Fs1, 752.539855957031, 0.12029667198658, 1238.86303710938, 59.9363708496094, 43.5334167480469, 23.3543109893799, 6.0, 0.0778679475188255, 0.637219727039337, 0.111262358725071, 78.0625839233398, 0.290327906608582, 0.709672093391418, 1.0, 0.0839772298932076, -0.760994613170624, 1.8601610660553, 236.93278503418, 579.154052734375, 0.922132074832916, -0.0383769683539867, 0.0350666493177414, -621.037719726562, 1518.05297851562, 193.357727050781, -31.3189392089844, 28.6174335479736, -506.820709228516, -25.5589733123779, 63.5470085144043, 342.221282958984, 472.640045166016, 2139.09057617188
InChI%3D1S%2FC20H31NO%2Fc22-20%2818-10-4-1-5-11-18%2C19-12-6-2-7-13-19%2914-17-21-15-8-3-9-16-21%2Fh1%2C4-5%2C10-11%2C19%2C22H%2C2-3%2C6-9%2C12-17H2, 552.046875, 0.273899495601654, 417.201232910156, 34.6450958251953, 35.8694152832031, 13.215256690979, 2.0, 0.0738655924797058, 5.22623252868652, 0.150411188602448, 57.7725830078125, 0.162999927997589, 0.837000072002411, 1.0, 3.24754595756531, -0.228667065501213, 1.17419898509979, 97.1604156494141, 498.916015625, 0.926134407520294, -0.0209280028939247, 0.0371939018368721, -136.30305480957, 699.912353515625, 57.9150314331055, -12.4746894836426, 22.1704063415527, -81.2470321655273, -7.43586778640747, 44.0295372009277, 401.755584716797, 297.392059326172, 836.215393066406
InChI%3D1S%2FC21H26O2%2Fc1-4-21%2822%2912-10-19-18-7-5-14-13-15%2823-3%296-8-16%2814%2917%2818%299-11-20%2819%2C21%292%2Fh1%2C6%2C8%2C13%2C17-19%2C22H%2C5%2C7%2C9-12H2%2C2-3H3%2Ft17-%2C18%3F%2C19%2B%2C20%3F%2C21%2B%2Fm1%2Fs1, 612.369689941406, 0.258407592773438, 521.561462402344, 59.4056510925293, 30.3393821716309, 21.7673759460449, 1.0, 0.118686743080616, 8.80890846252441, 0.145371556282043, 55.9006195068359, 0.258596658706665, 0.741403341293335, 1.0, 4.38329458236694, -0.376796692609787, 1.08028590679169, 179.682708740234, 515.155029296875, 0.881313264369965, -0.0404099673032761, 0.0450857505202293, -261.812561035156, 750.623413085938, 124.850326538086, -28.0783710479736, 31.3272800445557, -181.917236328125, -19.5099124908447, 82.4680252075195, 335.472320556641, 357.949157714844, 1012.43597412109
InChI%3D1S%2FC18H26ClN3O%2Fc1-3-22%2811-12-23%2910-4-5-14%282%2921-17-8-9-20-18-13-15%2819%296-7-16%2817%2918%2Fh6-9%2C13-14%2C23H%2C3-5%2C10-12H2%2C1-2H3%2C%28H%2C20%2C21%29, 570.898376464844, 0.236107125878334, 525.005798339844, 59.6527290344238, 32.8033828735352, 17.5930576324463, 4.0, 0.142969533801079, 8.73455715179443, 0.1255843937397, 55.2986183166504, 0.291726529598236, 0.708273470401764, 2.0, 3.8227813243866, -0.487319737672806, 1.18314778804779, 194.329391479492, 471.806060791016, 0.85703045129776, -0.0499029122292995, 0.039647538214922, -324.620941162109, 788.13671875, 129.449691772461, -33.2420959472656, 26.4106311798096, -216.241516113281, -22.1437397003174, 95.2370758056641, 277.476654052734, 314.286743164062, 1112.75769042969
InChI%3D1S%2FC15H14FN3O3%2Fc1-3-22-15%2821%2913-12-7-18%282%2914%2820%2910-6-9%2816%294-5-11%2810%2919%2812%298-17-13%2Fh4-6%2C8H%2C3%2C7H2%2C1-2H3, 400.714630126953, 0.159681484103203, 372.811737060547, 50.9828453063965, 29.3327255249023, 10.1840143203735, 6.0, 0.24252000451088, 0.436564564704895, 0.142280265688896, 44.6652755737305, 0.323904454708099, 0.676095545291901, 1.0, 0.483248442411423, -0.638219952583313, 1.33217573165894, 171.348754882812, 357.661407470703, 0.757479965686798, -0.0599832907319069, 0.0363907441496849, -337.624847412109, 704.734497070312, 90.6452331542969, -31.7317714691162, 19.2510738372803, -178.606979370117, -16.7864303588867, 128.295547485352, 186.31266784668, 189.206527709961, 1042.359375
InChI%3D1S%2FC19H21N5O2%2Fc1-22-9-11-23%2812-10-22%2913-17%2825%2924-16-7-3-2-5-14%2816%2919%2826%2921-15-6-4-8-20-18%2815%2924%2Fh2-8H%2C9-13H2%2C1H3%2C%28H%2C21%2C26%29, 499.250061035156, 0.160700246691704, 549.1103515625, 55.1612968444824, 32.4953460693359, 16.5309219360352, 7.0, 0.172988906502724, 4.3248496055603, 0.10591284185648, 54.5466537475586, 0.296515345573425, 0.703484654426575, 1.0, 0.219833850860596, -0.635094881057739, 1.50676679611206, 179.000396728516, 424.679626464844, 0.827011108398438, -0.0460139699280262, 0.045361090451479, -383.394073486328, 909.60498046875, 108.058952331543, -27.7777137756348, 27.3835830688477, -231.447341918945, -16.7688503265381, 104.429946899414, 245.679214477539, 256.370574951172, 1292.9990234375
InChI%3D1S%2FC18H24I3N3O8%2Fc1-24%284-9%2828%296-26%2918%2831%2912-13%2819%2911%2817%2830%2922-3-8%2827%295-25%2914%2820%2916%2815%2812%2921%2923-10%2829%297-32-2%2Fh8-9%2C25-28H%2C3-7H2%2C1-2H3%2C%28H%2C22%2C30%29%28H%2C23%2C29%29, 504.051574707031, 0.104675568640232, 1264.49609375, 113.705863952637, 44.5009689331055, 32.8960113525391, 11.0, 0.371201723814011, 2.24472427368164, 0.0627486258745193, 73.4490356445312, 0.475920289754868, 0.52407968044281, 6.0, 0.0, -1.78701031208038, 1.9678418636322, 381.5029296875, 420.108032226562, 0.628798305988312, -0.0906530544161797, 0.0511936321854591, -1432.48706054688, 1577.44360351562, 305.816925048828, -72.6684799194336, 41.0373764038086, -1148.29736328125, -58.2518539428711, 297.559356689453, 38.6051177978516, 336.763214111328, 3009.9306640625
InChI%3D1S%2FC10H20O2%2Fc1-9%282%2C11%298-4-6-10%283%2C12%297-5-8%2Fh8%2C11-12H%2C4-7H2%2C1-3H3, 330.563262939453, 0.375299334526062, 147.057907104492, 35.0938415527344, 21.8641395568848, 6.98321533203125, 2.0, 0.205505460500717, 9.12763690948486, 0.202812373638153, 32.5398597717285, 0.181535422801971, 0.818464577198029, 2.0, 4.53149127960205, -0.188418060541153, 0.849495470523834, 75.5309677124023, 340.536407470703, 0.794494569301605, -0.0440072603523731, 0.0403392799198627, -78.3946075439453, 353.447326660156, 31.4259700775146, -18.309986114502, 16.7838573455811, -32.6174392700195, -7.61818742752075, 85.5041122436523, 265.005432128906, 141.686080932617, 431.841949462891
InChI%3D1S%2FC10H13N5O4%2Fc11-8-5-9%2813-2-12-8%2915%283-14-5%2910-7%2818%296%2817%294%281-16%2919-10%2Fh2-4%2C6-7%2C10%2C16-18H%2C1H2%2C%28H2%2C11%2C12%2C13%29%2Ft4%3F%2C6-%2C7-%2C10%3F%2Fm1%2Fs1, 293.786956787109, 0.143838137388229, 438.082611083984, 89.402473449707, 22.9341049194336, 16.8213787078857, 9.0, 0.406479001045227, 5.31296157836914, 0.0770234540104866, 36.3098945617676, 0.345563948154449, 0.654436051845551, 5.0, 0.233436569571495, -0.944113790988922, 1.78798198699951, 171.050689697266, 323.939300537109, 0.593520998954773, -0.111960239708424, 0.0686544552445412, -467.326904296875, 885.033203125, 84.6683807373047, -55.4192008972168, 33.983268737793, -231.322143554688, -27.4319496154785, 201.203048706055, 152.888610839844, 160.346710205078, 1352.36010742188
InChI%3D1S%2FC5H11NO2%2Fc1-6%282%2C3%294-5%287%298%2Fh4H2%2C1-3H3, 212.702407836914, 0.376755833625793, 54.026985168457, 30.6403217315674, 16.58127784729, 2.99864864349365, 2.0, 0.29284280538559, 0.0, 0.405480951070786, 18.8387222290039, 0.342401951551437, 0.65759801864624, 0.0, 2.4355993270874, -0.310937821865082, 0.597169816493988, 102.989440917969, 197.795745849609, 0.70715719461441, -0.0687231943011284, 0.0331445895135403, -93.5254974365234, 179.619827270508, 30.9776992797852, -20.670919418335, 9.96940231323242, -28.1310844421387, -6.21750640869141, 88.0827789306641, 94.8063125610352, 59.4940338134766, 273.145324707031
InChI%3D1S%2FC10H22Cl2N2O4%2Fc11-1-3-13-5-7%2815%299%2817%2910%2818%298%2816%296-14-4-2-12%2Fh7-10%2C13-18H%2C1-6H2%2Ft7-%2C8-%2C9-%2C10-%2Fm1%2Fs1, 407.815948486328, 0.154182195663452, 506.464782714844, 89.7077484130859, 26.2105541229248, 18.3851165771484, 6.0, 0.297705978155136, 3.91232204437256, 0.0834992825984955, 42.0374450683594, 0.403843641281128, 0.596156358718872, 6.0, 0.851547718048096, -1.01744723320007, 1.50196158885956, 234.508422851562, 346.182739257812, 0.702294051647186, -0.0999619215726852, 0.0545225217938423, -590.822570800781, 872.17578125, 136.176971435547, -58.047004699707, 31.6607475280762, -343.08544921875, -33.7073822021484, 172.875228881836, 111.674301147461, 201.025253295898, 1462.99841308594
InChI%3D1S%2FC33H49NO10S%2Fc1-21-17-23-24-12-14-33%2840%2C32%2824%2C3%2919-26%2836%2930%2823%2931%282%2913-11-22%2835%2918-25%2821%2931%2927%2837%2920-44-29%2839%2910-8-6-5-7-9-28%2838%2934%284%2915-16-45%2841%2C42%2943%2Fh11%2C13%2C18%2C21%2C23-24%2C26%2C30%2C36%2C40H%2C5-10%2C12%2C14-17%2C19-20H2%2C1-4H3%2C%28H%2C41%2C42%2C43%29%2Ft21-%2C23-%2C24%3F%2C26-%2C30%3F%2C31-%2C32-%2C33-%2Fm0%2Fs1, 612.229614257812, 0.101415552198887, 1778.53149414062, 88.8491668701172, 67.7711410522461, 25.5473575592041, 11.0, 0.24208801984787, 1.00509357452393, 0.0687517151236534, 102.772857666016, 0.295646250247955, 0.704353749752045, 3.0, 0.428523898124695, -1.14406824111938, 2.72565197944641, 238.818481445312, 568.966125488281, 0.75791198015213, -0.0708390846848488, 0.0391520783305168, -924.160705566406, 2201.73974609375, 192.91389465332, -57.2227210998535, 31.6264457702637, -746.522827148438, -46.2236328125, 195.554977416992, 330.147644042969, 459.602081298828, 3125.900390625
InChI%3D1S%2FC24H31N3O2S%2Fc1-2-22%2829%2919-8-9-24-21%2818-19%2927%2820-6-3-4-7-23%2820%2930-24%2911-5-10-25-12-14-26%2815-13-25%2916-17-28%2Fh3-4%2C6-9%2C18%2C28H%2C2%2C5%2C10-17H2%2C1H3, 706.575073242188, 0.193493947386742, 958.713745117188, 63.5458984375, 43.0674171447754, 24.4513740539551, 5.0, 0.105933547019958, 7.6816201210022, 0.102913863956928, 70.7145843505859, 0.247562378644943, 0.752437591552734, 1.0, 1.23850607872009, -0.505040347576141, 1.53501260280609, 195.64697265625, 594.646667480469, 0.894066452980042, -0.0412584505975246, 0.0391495041549206, -399.130187988281, 1213.11071777344, 154.618560791016, -32.6062927246094, 30.9396057128906, -315.430053710938, -25.7685470581055, 83.7186126708984, 398.999694824219, 469.945495605469, 1612.24096679688
InChI%3D1S%2FC11H12Cl2N2O%2Fc1-7%2811-14-5-6-15-11%2916-10-8%2812%293-2-4-9%2810%2913%2Fh2-4%2C7H%2C5-6H2%2C1H3%2C%28H%2C14%2C15%29, 422.110382080078, 0.256594985723495, 167.770812988281, 39.8518905639648, 17.8544845581055, 6.87891435623169, 2.0, 0.0824888572096825, 2.09726214408875, 0.100100480020046, 34.7235145568848, 0.385810971260071, 0.614189028739929, 1.0, 0.952203869819641, -0.497920006513596, 0.792660236358643, 177.496276855469, 282.563934326172, 0.917511165142059, -0.0541226714849472, 0.0325005352497101, -229.073181152344, 364.671447753906, 81.6589736938477, -24.8996868133545, 14.9522037506104, -105.38745880127, -11.4553556442261, 37.9498405456543, 105.067665100098, 129.996429443359, 593.74462890625
InChI%3D1S%2FC10H24N2O2%2Fc1-3-9%287-13%2911-5-6-12-10%284-2%298-14%2Fh9-14H%2C3-8H2%2C1-2H3%2Ft9-%2C10-%2Fm0%2Fs1, 398.727844238281, 0.244362279772758, 361.108978271484, 56.0163040161133, 27.5569686889648, 13.9091892242432, 4.0, 0.244770854711533, 10.9537181854248, 0.130076229572296, 37.4070320129395, 0.196771621704102, 0.803228378295898, 4.0, 3.61132860183716, -0.317370146512985, 1.29551565647125, 103.886772155762, 424.0693359375, 0.755229115486145, -0.0561996586620808, 0.0499006509780884, -167.557495117188, 683.975402832031, 54.84765625, -29.6709518432617, 26.3453521728516, -88.463005065918, -15.6649599075317, 129.228271484375, 320.182556152344, 223.889984130859, 851.532897949219
InChI%3D1S%2FC12H18O2%2Fc1-2-3-4-5-6-10-7-8-11%2813%299-12%2810%2914%2Fh7-9%2C13-14H%2C2-6H2%2C1H3, 450.580780029297, 0.319673448801041, 235.875869750977, 48.8965644836426, 19.6777267456055, 10.4058923721313, 0.0, 0.183779314160347, 12.0171966552734, 0.193237349390984, 34.7262725830078, 0.31327012181282, 0.686729848384857, 2.0, 1.79114365577698, -0.353090852499008, 0.774022161960602, 172.935455322266, 379.097564697266, 0.816220700740814, -0.054428692907095, 0.0341467373073101, -194.91780090332, 427.285797119141, 95.4660797119141, -30.0464363098145, 18.8501262664795, -107.601066589355, -16.5866241455078, 101.452247619629, 206.162094116211, 209.274368286133, 622.20361328125
InChI%3D1S%2FC11H12N2O2S%2Fc1-7%2813%2815%2911%2812%2914%2910-6-8-4-2-3-5-9%288%2916-10%2Fh2-7%2C15H%2C1H3%2C%28H2%2C12%2C14%29, 307.954833984375, 0.226135075092316, 157.179428100586, 51.4129676818848, 17.1516914367676, 9.29820442199707, 2.0, 0.288252949714661, 7.23863887786865, 0.160900712013245, 34.732307434082, 0.431994527578354, 0.568005502223969, 3.0, 4.30337905883789, -0.638555586338043, 0.839601099491119, 186.913040161133, 245.761520385742, 0.711747050285339, -0.0691579878330231, 0.0496679618954659, -276.286743164062, 363.274047851562, 80.8725204467773, -29.9229030609131, 21.4900646209717, -119.542251586914, -12.9468784332275, 124.719711303711, 58.8484840393066, 106.334762573242, 639.560791015625
InChI%3D1S%2FC8H10N6%2Fc9-11-7-5-3-1-2-4-6%285%298%2812-10%2914-13-7%2Fh1-4H%2C9-10H2%2C%28H%2C11%2C13%29%28H%2C12%2C14%29, 346.323272705078, 0.154172345995903, 155.663772583008, 53.6668968200684, 9.61207008361816, 12.0892639160156, 6.0, 0.157728105783463, 1.54839587211609, 0.102045029401779, 27.3479309082031, 0.370137751102448, 0.629862248897552, 4.0, 2.18972182273865, -0.541061460971832, 0.920722544193268, 152.192321777344, 258.985198974609, 0.84227192401886, -0.0590142346918583, 0.0715057700872421, -222.472305297852, 378.580444335938, 62.578067779541, -24.2653274536133, 29.4015674591064, -91.4756164550781, -9.97735786437988, 64.8542556762695, 106.792877197266, 106.488899230957, 601.052734375
InChI%3D1S%2FC42H69NO15%2Fc1-23%282%2919-32%2847%2956-40-27%286%2953-34%2822-42%2840%2C8%2950%2957-37-26%285%2954-41%2836%2849%2935%2837%2943%289%2910%2958-38-29%2817-18-44%2920-24%283%2930%2846%2916-14-12-13-15-25%284%2952-33%2848%2921-31%2839%2838%2951-11%2955-28%287%2945%2Fh12-14%2C16%2C18%2C23-27%2C29-31%2C34-41%2C46%2C49-50H%2C15%2C17%2C19-22H2%2C1-11H3%2Fb13-12-%2C16-14-%2Ft24-%2C25-%2C26-%2C27%2B%2C29%3F%2C30%2B%2C31-%2C34%2B%2C35-%2C36-%2C37-%2C38%2B%2C39%3F%2C40-%2C41%3F%2C42-%2Fm1%2Fs1, 722.435974121094, 0.0650205761194229, 4116.775390625, 95.1036911010742, 96.5712814331055, 37.1181488037109, 16.0, 0.245764300227165, 1.20731639862061, 0.0442024059593678, 133.058715820312, 0.248933851718903, 0.751066148281097, 3.0, 0.0667250901460648, -1.48723089694977, 4.48717069625854, 238.438430786133, 719.400085449219, 0.754235684871674, -0.0588321499526501, 0.0404577478766441, -1424.52697753906, 4297.98486328125, 228.385513305664, -56.3516998291016, 38.7519874572754, -1364.466796875, -53.9758262634277, 235.40251159668, 480.961639404297, 689.069091796875, 5722.51220703125
InChI%3D1S%2FC5H5N5%2Fc6-4-3-5%289-1-7-3%2910-2-8-4%2Fh1-2H%2C%28H3%2C6%2C7%2C8%2C9%2C10%29, 234.304000854492, 0.226657897233963, 96.7728271484375, 48.2187004089355, 10.9524488449097, 8.21948432922363, 5.0, 0.285705655813217, 4.1989688873291, 0.103845864534378, 18.96755027771, 0.285705655813217, 0.714294373989105, 3.0, 3.00944089889526, -0.35974109172821, 0.899390757083893, 93.7176361083984, 234.304000854492, 0.714294373989105, -0.070607990026474, 0.0763905420899391, -118.002861022949, 295.019653320312, 30.7414131164551, -23.1609497070312, 25.0577507019043, -38.7074928283691, -7.59729290008545, 93.7176361083984, 140.586364746094, 76.8567810058594, 413.022491455078
InChI%3D1S%2FC40H52O2%2Fc1-29%2817-13-19-31%283%2921-23-35-33%285%2937%2841%2925-27-39%2835%2C7%298%2915-11-12-16-30%282%2918-14-20-32%284%2922-24-36-34%286%2938%2842%2926-28-40%2836%2C9%2910%2Fh11-24H%2C25-28H2%2C1-10H3, 933.702087402344, 0.130438879132271, 1773.28393554688, 56.5536956787109, 58.7627639770508, 30.6246566772461, 2.0, 0.0622125491499901, 5.04091739654541, 0.0703605934977531, 106.677238464355, 0.20646695792675, 0.793533027172089, 0.0, 1.72151625156403, -0.465431749820709, 1.78883564472198, 205.567520141602, 790.076110839844, 0.937787473201752, -0.0259079094976187, 0.0308932326734066, -463.404144287109, 1781.04284667969, 204.671997070312, -25.7950458526611, 30.7586517333984, -461.385406494141, -25.682674407959, 61.9415321350098, 584.508605957031, 786.63427734375, 2244.44702148438
InChI%3D1S%2FC11H17N%2Fc1-11%282%2C12-3%299-10-7-5-4-6-8-10%2Fh4-8%2C12H%2C9H2%2C1-3H3, 380.537811279297, 0.401589602231979, 93.4017181396484, 20.1523380279541, 19.2445182800293, 5.29262065887451, 1.0, 0.0209147613495588, 3.26447010040283, 0.156333044171333, 31.7954807281494, 0.209525749087334, 0.790474236011505, 1.0, 1.46982312202454, -0.163889035582542, 0.618301391601562, 81.435676574707, 307.231018066406, 0.979085266590118, -0.0168137941509485, 0.0350361317396164, -63.6982078552246, 240.31315612793, 31.6513347625732, -6.53496170043945, 13.6173763275146, -24.7573699951172, -2.53992199897766, 8.12887096405029, 225.795333862305, 119.410453796387, 304.011352539062
InChI%3D1S%2FC15H11I4NO4%2Fc16-8-4-7%285-9%2817%2913%288%2921%2924-14-10%2818%291-6%282-11%2814%2919%293-12%2820%2915%2822%2923%2Fh1-2%2C4-5%2C12%2C21H%2C3%2C20H2%2C%28H%2C22%2C23%29%2Ft12-%2Fm0%2Fs1, 604.793151855469, 0.188124284148216, 356.054382324219, 71.0529174804688, 28.5992774963379, 17.285213470459, 3.0, 0.18616895377636, 4.961106300354, 0.145027592778206, 59.4427223205566, 0.661456942558289, 0.338543057441711, 3.0, 0.301020860671997, -1.25967574119568, 0.644719958305359, 491.557373046875, 251.586044311523, 0.813831031322479, -0.0643123760819435, 0.0312989316880703, -936.119689941406, 479.119354248047, 365.297607421875, -47.7933197021484, 23.259593963623, -695.671203613281, -35.5172882080078, 138.350219726562, -239.971328735352, 186.964508056641, 1415.23901367188
InChI%3D1S%2FC19H29IO2%2Fc1-3-22-19%2821%2915-9-7-5-4-6-8-12-16%282%2917-13-10-11-14-18%2817%2920%2Fh10-11%2C13-14%2C16H%2C3-9%2C12%2C15H2%2C1-2H3, 573.621887207031, 0.232665821909904, 386.685455322266, 30.8654441833496, 38.1670036315918, 10.4518918991089, 2.0, 0.0558405518531799, 1.51074135303497, 0.192559882998466, 59.7309951782227, 0.228403612971306, 0.771596372127533, 0.0, 0.654020845890045, -0.310105830430984, 1.0476039648056, 138.766082763672, 468.781585693359, 0.94415944814682, -0.0224871784448624, 0.0283161513507366, -188.404067993164, 636.469360351562, 84.3070068359375, -13.6620330810547, 17.2034111022949, -114.464447021484, -8.30033588409424, 33.9257965087891, 330.015502929688, 284.807159423828, 824.873413085938
InChI%3D1S%2FC27H20N4O9S2.2Na%2Fc32-14-15-13-22%2830-28-20-9-11-23%2841%2835%2C36%2937%2918-7-3-1-5-16%2818%2920%2927%2834%2925%2826%2815%2933%2931-29-21-10-12-24%2842%2838%2C39%2940%2919-8-4-2-6-17%2819%2921%3B%3B%2Fh1-13%2C32-34H%2C14H2%2C%28H%2C35%2C36%2C37%29%28H%2C38%2C39%2C40%29%3B%3B%2Fq%3B2%2A%2B1%2Fp-2%2Fb30-28%2B%2C31-29%2B%3B%3B, , , , , 37.1857261657715, , 11.0, , , , 124.140274047852, , , 3.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC19H21ClN4O5%2Fc1-19%282%2C29-13-7-5-12%2820%296-8-13%2917%2826%2928-10-9-24-11-21-15-14%2824%2916%2825%2923%284%2918%2827%2922%2815%293%2Fh5-8%2C11H%2C9-10H2%2C1-4H3, 537.877075195312, 0.121779069304466, 710.269714355469, 56.2008743286133, 41.0561752319336, 12.5844945907593, 8.0, 0.154179394245148, 0.0, 0.108668386936188, 60.6998252868652, 0.350443035364151, 0.649556934833527, 1.0, 0.0, -0.947575867176056, 1.75636100769043, 222.854904174805, 413.068420410156, 0.845820605754852, -0.0572577640414238, 0.0311190467327833, -602.585571289062, 1116.91088867188, 141.718627929688, -36.411548614502, 19.78932762146, -383.1982421875, -23.1549510955811, 98.0462646484375, 190.213516235352, 262.679840087891, 1719.49658203125
InChI%3D1S%2FC11H17NO3%2Fc1-7%2812%2911%2813%299-6-8%2814-2%294-5-10%289%2915-3%2Fh4-7%2C11%2C13H%2C12H2%2C1-3H3, 403.065002441406, 0.251240819692612, 268.477752685547, 47.6792907714844, 21.756519317627, 10.3887414932251, 2.0, 0.156343370676041, 6.6685094833374, 0.137071430683136, 34.2014808654785, 0.234697490930557, 0.76530247926712, 2.0, 0.852076530456543, -0.360715597867966, 1.1762228012085, 112.128967285156, 365.630554199219, 0.843656659126282, -0.054283756762743, 0.0455139204859734, -172.335311889648, 561.95166015625, 53.5706825256348, -25.9345817565918, 21.7447090148926, -82.3348388671875, -12.3904933929443, 74.6945343017578, 253.501602172852, 174.683486938477, 734.286987304688
InChI%3D1S%2FC18H19N3O%2Fc1-12-19-9-10-21%2812%2911-13-7-8-16-17%2818%2813%2922%2914-5-3-4-6-15%2814%2920%2816%292%2Fh3-6%2C9-10%2C13H%2C7-8%2C11H2%2C1-2H3, 510.740966796875, 0.208702400326729, 346.802551269531, 35.5847053527832, 30.7217617034912, 11.0119485855103, 4.0, 0.0781137943267822, 2.93816709518433, 0.117226772010326, 51.1182403564453, 0.215370938181877, 0.784629046916962, 1.0, 0.398155361413956, -0.310140311717987, 1.12988829612732, 119.319236755371, 434.698120117188, 0.921886205673218, -0.0283531993627548, 0.0358771085739136, -171.823120117188, 625.977783203125, 66.1049270629883, -15.7081651687622, 19.8765411376953, -95.1929931640625, -8.70259571075439, 43.2763977050781, 315.378875732422, 240.830307006836, 797.800903320312
InChI%3D1S%2FC23H24N2O4S%2Fc1-2-3-6-21-24-14-19%2812-18%2823%2828%2929%2913-20-5-4-11-30-20%2925%2821%2915-16-7-9-17%2810-8-16%2922%2826%2927%2Fh4-5%2C7-12%2C14H%2C2-3%2C6%2C13%2C15H2%2C1H3%2C%28H%2C26%2C27%29%28H%2C28%2C29%29, 585.811218261719, 0.135519564151764, 892.188354492188, 80.8470611572266, 35.2593803405762, 26.1103706359863, 6.0, 0.245570853352547, 1.1076602935791, 0.120099693536758, 66.1246185302734, 0.388481140136719, 0.611518859863281, 3.0, 1.10665321350098, -0.94002228975296, 1.47971498966217, 301.654052734375, 474.841979980469, 0.754429161548615, -0.0608131512999535, 0.0433046519756317, -729.923583984375, 1148.99279785156, 234.233184814453, -47.2211723327637, 33.6258926391602, -566.782775878906, -36.6670532226562, 190.684783935547, 173.187927246094, 368.712921142578, 1878.91638183594
InChI%3D1S%2FC19H23N3O4S%2Fc1-18%282%2913%2817%2825%2926%2921-15%2824%2912%2816%2821%2927-18%2922-14%2823%2911%2820-19%2822%2C3%294%2910-8-6-5-7-9-10%2Fh5-9%2C11-13%2C16%2C20H%2C1-4H3%2C%28H%2C25%2C26%29%2Ft11%3F%2C12-%2C13%2B%2C16-%2Fm1%2Fs1, 458.016143798828, 0.133398622274399, 553.251525878906, 62.3525314331055, 34.9177627563477, 10.6794710159302, 7.0, 0.238522559404373, 4.72980642318726, 0.112345546483994, 58.1842384338379, 0.382299095392227, 0.617700934410095, 2.0, 0.399242103099823, -0.946455478668213, 1.52923834323883, 229.946594238281, 371.536926269531, 0.761477410793304, -0.0741455256938934, 0.0295190438628197, -569.27734375, 919.811645507812, 138.309097290039, -44.5973129272461, 17.7552185058594, -342.410949707031, -26.8245487213135, 143.467391967773, 141.590316772461, 223.473342895508, 1489.08898925781
InChI%3D1S%2FC16H19BrN2%2Fc1-19%282%2912-10-15%2816-5-3-4-11-18-16%2913-6-8-14%2817%299-7-13%2Fh3-9%2C11%2C15H%2C10%2C12H2%2C1-2H3%2Ft15-%2Fm0%2Fs1, 568.423522949219, 0.280465662479401, 235.227233886719, 33.4679183959961, 25.360933303833, 10.9510011672974, 2.0, 0.0116757126525044, 0.743435561656952, 0.0758058577775955, 46.0790672302246, 0.35423281788826, 0.645767152309418, 0.0, 2.0744252204895, -0.390081405639648, 0.71111923456192, 203.733001708984, 371.405700683594, 0.988324284553528, -0.0250848941504955, 0.0331061482429504, -224.35090637207, 408.9921875, 117.174736022949, -14.4272928237915, 19.0406265258789, -129.032897949219, -8.29769420623779, 6.71515417098999, 167.67268371582, 213.609786987305, 633.343078613281
InChI%3D1S%2FC21H18ClNO6%2Fc1-12-16%2810-20%2826%2929-11-19%2824%2925%2917-9-15%2828-2%297-8-18%2817%2923%2812%2921%2827%2913-3-5-14%2822%296-4-13%2Fh3-9H%2C10-11H2%2C1-2H3%2C%28H%2C24%2C25%29, 490.935150146484, 0.141730681061745, 643.864440917969, 90.7216110229492, 30.9701404571533, 18.5569362640381, 6.0, 0.299676686525345, 2.79717612266541, 0.116096429526806, 58.3878593444824, 0.467371791601181, 0.532628238201141, 1.0, 0.956581950187683, -1.1496924161911, 1.31021738052368, 327.63330078125, 373.378845214844, 0.700323343276978, -0.0916531533002853, 0.0377620197832584, -805.948364257812, 918.478271484375, 229.674911499023, -64.2499771118164, 26.4716339111328, -564.979553222656, -45.0400123596191, 210.076995849609, 45.745548248291, 261.743103027344, 1724.42663574219
InChI%3D1S%2FC17H20N2O6S%2Fc1-17%282%2912%2816%2822%2923%2919-14%2821%2911%2815%2819%2926-17%2918-13%2820%2910-8%2824-3%296-5-7-9%2810%2925-4%2Fh5-7%2C11-12%2C15H%2C1-4H3%2C%28H%2C18%2C20%29%28H%2C22%2C23%29%2Ft11%3F%2C12-%2C15%2B%2Fm0%2Fs1, 448.225067138672, 0.127954825758934, 839.627563476562, 83.5945053100586, 33.192138671875, 23.2460117340088, 6.0, 0.328164279460907, 2.50707769393921, 0.102323397994041, 53.1678581237793, 0.306028336286545, 0.693971693515778, 2.0, 0.270306348800659, -0.831841289997101, 1.88634264469147, 204.171295166016, 462.993408203125, 0.671835720539093, -0.0730726793408394, 0.0522254705429077, -554.97509765625, 1258.50122070312, 136.215866088867, -48.7515144348145, 34.8429908752441, -370.259796142578, -32.5252876281738, 218.93962097168, 258.822113037109, 308.892852783203, 1813.47631835938
InChI%3D1S%2FC30H30O8%2Fc1-11%282%2919-15-7-13%285%2921%2827%2835%2923%2815%2917%289-31%2925%2833%2929%2819%2937%2922-14%286%298-16-20%2812%283%294%2930%2838%2926%2834%2918%2810-32%2924%2816%2928%2822%2936%2Fh7-12%2C33-38H%2C1-6H3, 564.8359375, 0.108925022184849, 1637.44506835938, 111.9775390625, 34.7122116088867, 35.4093551635742, 2.0, 0.339332729578018, 1.57584691047668, 0.0661301910877228, 79.2197875976562, 0.320973634719849, 0.679026365280151, 6.0, 1.49511981010437, -1.05893790721893, 2.24020504951477, 274.415649414062, 580.531982421875, 0.660667300224304, -0.0825320184230804, 0.0484438873827457, -905.33642578125, 1915.25793457031, 234.610992431641, -70.5605545043945, 41.4169883728027, -774.015197753906, -60.3255729675293, 290.111694335938, 306.116333007812, 496.324401855469, 2820.59423828125
InChI%3D1S%2FC21H32O3%2Fc1-12%2822%2916-6-7-17-15-5-4-13-10-14%2823%298-9-20%2813%2C2%2919%2815%2918%2824%2911-21%2816%2C17%293%2Fh13-17%2C19%2C23H%2C4-11H2%2C1-3H3%2Ft13-%2C14%2B%2C15%3F%2C16%2B%2C17-%2C19%2B%2C20%3F%2C21%3F%2Fm0%2Fs1, 468.709075927734, 0.258119881153107, 410.215454101562, 50.9441528320312, 36.898624420166, 11.5285129547119, 3.0, 0.196106538176537, 6.99076366424561, 0.138185203075409, 60.7033767700195, 0.207042649388313, 0.792957365512848, 1.0, 3.06916737556458, -0.315073788166046, 1.20670831203461, 120.715950012207, 462.332763671875, 0.803893446922302, -0.0534626692533493, 0.0339127965271473, -183.703369140625, 703.569763183594, 70.3832855224609, -31.1713409423828, 19.7728118896484, -107.108016967773, -18.1744117736816, 114.339660644531, 341.616821289062, 269.562530517578, 887.273132324219
InChI%3D1S%2FC3H7NO2S%2Fc4-2%281-7%293%285%296%2Fh2%2C7H%2C1%2C4H2%2C%28H%2C5%2C6%29%2Ft2-%2Fm0%2Fs1, 181.006851196289, 0.303050100803375, 52.9063491821289, 58.0268936157227, 10.2304487228394, 5.37716245651245, 3.0, 0.423887848854065, 13.0579805374146, 0.253861546516418, 15.5515508651733, 0.508244395256042, 0.491755604743958, 2.0, 1.38914692401886, -0.553930342197418, 0.535959303379059, 159.683700561523, 154.503128051758, 0.576112151145935, -0.130216643214226, 0.0544724836945534, -174.037612915039, 168.391372680664, 50.1705169677734, -40.9123573303223, 17.114538192749, -54.6803283691406, -12.8541240692139, 133.179977416992, -5.1805682182312, 48.5428504943848, 342.428985595703
InChI%3D1S%2FC13H13N5O5S2%2Fc1-23-17-7%285-4-25-13%2814%2915-5%299%2819%2916-8-10%2820%2918-6%2812%2821%2922%292-3-24-11%288%2918%2Fh2%2C4%2C8%2C11H%2C3H2%2C1H3%2C%28H2%2C14%2C15%29%28H%2C16%2C19%29%28H%2C21%2C22%29%2Fb17-7%2B%2Ft8-%2C11-%2Fm1%2Fs1, 483.549041748047, 0.120561487972736, 840.594116210938, 98.2657012939453, 28.7501049041748, 26.3836803436279, 8.0, 0.304100841283798, 3.24804782867432, 0.105941526591778, 48.19189453125, 0.388914793729782, 0.61108523607254, 4.0, 0.756300032138824, -1.1080276966095, 1.74099659919739, 270.239410400391, 424.615631103516, 0.695899128913879, -0.0867744311690331, 0.0546445623040199, -769.918579101562, 1209.740234375, 187.777206420898, -60.2956504821777, 37.9700508117676, -534.981811523438, -41.8967361450195, 211.305999755859, 154.376235961914, 295.046325683594, 1979.65881347656
InChI%3D1S%2FC6H9NO6%2Fc8-3-1-11-6-4%2813-7%289%2910%292-12-5%283%296%2Fh3-6%2C8H%2C1-2H2%2Ft3-%2C4%3F%2C5%3F%2C6%2B%2Fm0%2Fs1, 300.419769287109, 0.254252970218658, 125.593955993652, 58.0991897583008, 15.5228633880615, 8.07576560974121, 3.0, 0.228245988488197, 6.57467889785767, 0.138062536716461, 22.4731369018555, 0.456005603075027, 0.543994426727295, 1.0, 3.28634738922119, -0.694776654243469, 0.828837692737579, 177.508758544922, 211.760070800781, 0.771754026412964, -0.0959573462605476, 0.0532947555184364, -270.454895019531, 322.640686035156, 69.0986251831055, -37.3532028198242, 20.7459869384766, -105.279663085938, -14.5404376983643, 88.8490524291992, 34.2513046264648, 82.4315948486328, 593.095581054688
InChI%3D1S%2FC20H24O2%2Fc1-3-20%2822%2911-9-18-17-6-4-13-12-14%2821%295-7-15%2813%2916%2817%298-10-19%2818%2C20%292%2Fh1%2C5%2C7%2C12%2C16-18%2C21-22H%2C4%2C6%2C8-11H2%2C2H3%2Ft16-%2C17%3F%2C18%3F%2C19%2B%2C20%2B%2Fm1%2Fs1, 451.588653564453, 0.256248772144318, 324.990173339844, 52.1521873474121, 26.236967086792, 14.3889770507812, 1.0, 0.174744784832001, 4.67051124572754, 0.14821857213974, 52.8070335388184, 0.261359632015228, 0.738640367984772, 2.0, 3.1936469078064, -0.384030908346176, 1.08532726764679, 143.018844604492, 404.192077636719, 0.825255215167999, -0.047252468764782, 0.0480529926717281, -210.145904541016, 593.902954101562, 78.2614669799805, -25.8570671081543, 26.2951221466064, -114.994132995605, -14.1492691040039, 95.6222534179688, 261.173248291016, 221.178314208984, 804.048828125
InChI%3D1S%2FC25H29I2NO3%2Fc1-4-7-11-22-23%2818-10-8-9-12-21%2818%2931-22%2924%2829%2917-15-19%2826%2925%2820%2827%2916-17%2930-14-13-28%285-2%296-3%2Fh8-10%2C12%2C15-16H%2C4-7%2C11%2C13-14H2%2C1-3H3, 814.970336914062, 0.17524391412735, 956.932434082031, 54.273307800293, 47.8394165039062, 20.9717655181885, 2.0, 0.0693376138806343, 2.23585486412048, 0.0884361267089844, 78.876579284668, 0.361122459173203, 0.638877511024475, 0.0, 1.04572999477386, -0.705373108386993, 1.24790632724762, 316.230773925781, 559.457702636719, 0.930662393569946, -0.0346292331814766, 0.0273486394435167, -617.687072753906, 1092.77722167969, 276.919647216797, -30.3244209289551, 23.9488887786865, -540.901489257812, -26.554744720459, 60.7181510925293, 243.226913452148, 489.910675048828, 1710.46435546875
InChI%3D1S%2FC25H27N9O8S2%2Fc1-3-32-8-9-33%2821%2839%2920%2832%2938%2924%2842%2927-15%2812-4-6-14%2835%297-5-12%2918%2836%2926-16-19%2837%2934-17%2823%2840%2941%2913%2810-43-22%2816%2934%2911-44-25-28-29-30-31%2825%292%2Fh4-7%2C15-16%2C22%2C35H%2C3%2C8-11H2%2C1-2H3%2C%28H%2C26%2C36%29%28H%2C27%2C42%29%28H%2C40%2C41%29%2Ft15-%2C16%3F%2C22-%2Fm1%2Fs1, , , , , 48.4685897827148, , 16.0, , , , 84.1194076538086, , , 4.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC16H14O3%2Fc17-15%2810-11-16%2818%2919%2914-8-6-13%287-9-14%2912-4-2-1-3-5-12%2Fh1-9H%2C10-11H2%2C%28H%2C18%2C19%29, 425.792755126953, 0.23178730905056, 262.119110107422, 63.0585899353027, 17.2208976745605, 14.0363998413086, 3.0, 0.247098624706268, 7.86183786392212, 0.180973753333092, 39.9011001586914, 0.427198648452759, 0.572801351547241, 1.0, 2.99366617202759, -0.611229300498962, 0.819555461406708, 241.596160888672, 323.939727783203, 0.752901375293732, -0.067615419626236, 0.043886948376894, -345.672119140625, 463.488037109375, 136.631301879883, -38.2389450073242, 24.8196449279785, -195.489990234375, -21.6254978179932, 139.743148803711, 82.3435668945312, 183.19953918457, 809.16015625
InChI%3D1S%2FC9H13N3O%2Fc1-7%282%2911-12-9%2813%298-3-5-10-6-4-8%2Fh3-7%2C11H%2C1-2H3%2C%28H%2C12%2C13%29, 327.131225585938, 0.240647926926613, 133.538482666016, 36.098991394043, 16.4896907806396, 6.46881675720215, 4.0, 0.182370662689209, 6.73001909255981, 0.215046897530556, 28.6103096008301, 0.266151040792465, 0.733848929405212, 2.0, 0.885944485664368, -0.302549809217453, 0.834209978580475, 106.486297607422, 293.610931396484, 0.817629337310791, -0.0498150885105133, 0.0404104590415955, -121.049339294434, 333.765075683594, 42.6048698425293, -19.9308795928955, 16.1681118011475, -48.4315032958984, -7.97428894042969, 72.9659957885742, 187.124633789062, 117.472915649414, 454.814422607422
InChI%3D1S%2FC23H29ClO4%2Fc1-13%2825%2923%2828-14%282%2926%2910-7-18-16-12-20%2824%2919-11-15%2827%295-8-21%2819%2C3%2917%2816%296-9-22%2818%2C23%294%2Fh11-12%2C16-18H%2C5-10H2%2C1-4H3%2Ft16%3F%2C17-%2C18-%2C21%2B%2C22-%2C23-%2Fm0%2Fs1, 530.619812011719, 0.172779068350792, 497.974243164062, 62.9010810852051, 36.9130020141602, 11.7982997894287, 4.0, 0.192235022783279, 0.0, 0.148702368140221, 65.2049942016602, 0.337276488542557, 0.662723481655121, 0.0, 0.140294671058655, -0.587305009365082, 1.15401113033295, 221.556503295898, 435.342254638672, 0.807765007019043, -0.0684130862355232, 0.0273415129631758, -385.799926757812, 758.068481445312, 145.540191650391, -44.9404716491699, 17.9606056213379, -253.431488037109, -29.5213413238525, 126.278945922852, 213.785736083984, 285.975769042969, 1143.86840820312
InChI%3D1S%2FC20H28O2%2Fc1-15%288-6-9-16%282%2914-19%2821%2922%2911-12-18-17%283%2910-7-13-20%2818%2C4%295%2Fh6%2C8-9%2C11-12%2C14H%2C7%2C10%2C13H2%2C1-5H3%2C%28H%2C21%2C22%29, 540.320373535156, 0.224507078528404, 487.302307128906, 47.7041549682617, 31.5677967071533, 16.8606929779053, 2.0, 0.163154169917107, 8.42051219940186, 0.194022551178932, 55.4742050170898, 0.200229987502098, 0.799769997596741, 1.0, 2.9532458782196, -0.292651414871216, 1.16892504692078, 129.281097412109, 516.381896972656, 0.836845815181732, -0.0334390960633755, 0.0404448844492435, -188.954208374023, 754.731628417969, 83.4720230102539, -21.590389251709, 26.1137657165527, -122.00074005127, -13.9401149749756, 105.342613220215, 387.100830078125, 333.40869140625, 943.685852050781
InChI%3D1S%2FC10H14N5O4%2Fc1-5-3-15%2810%2818%2912-9%285%2917%298-2-6%2813-14-11%297%284-16%2919-8%2Fh3%2C6-8%2C11%2C16H%2C2%2C4H2%2C1H3%2C%28H%2C12%2C17%2C18%29%2Ft6-%2C7%3F%2C8%2B%2Fm0%2Fs1, 351.385284423828, 0.17326432466507, 442.187286376953, 82.2935180664062, 25.1917266845703, 17.1383056640625, 9.0, 0.36345711350441, 5.16628694534302, 0.122939802706242, 38.3102722167969, 0.360246390104294, 0.639753580093384, 4.0, 0.556745886802673, -0.817111611366272, 1.45109045505524, 198.863708496094, 353.157653808594, 0.636542916297913, -0.0928352847695351, 0.0562413968145847, -451.063079833984, 801.032958984375, 109.777015686035, -51.2470626831055, 31.0464534759521, -248.996459960938, -28.2894725799561, 200.636093139648, 154.2939453125, 194.950576782227, 1252.09594726562
InChI%3D1S%2FC17H21NO4%2Fc1-18-13-7-11%288-14%2818%2916-15%2813%2922-16%2921-17%2820%2912%289-19%2910-5-3-2-4-6-10%2Fh2-6%2C11-16%2C19H%2C7-9H2%2C1H3%2Ft11-%2C12-%2C13-%2C14%2B%2C15%3F%2C16%2B%2Fm1%2Fs1, 456.315338134766, 0.197955891489983, 502.912414550781, 64.7624893188477, 29.7273464202881, 17.4308071136475, 5.0, 0.225487738847733, 5.08507823944092, 0.136238545179367, 48.2306518554688, 0.273089855909348, 0.726910173892975, 1.0, 0.128535553812981, -0.544306635856628, 1.44883453845978, 160.894927978516, 428.269866943359, 0.774512231349945, -0.0597063265740871, 0.0502162128686905, -320.686309814453, 853.602294921875, 94.7936248779297, -35.1768646240234, 29.5856246948242, -188.937072753906, -20.7249698638916, 132.84944152832, 267.374938964844, 252.321517944336, 1174.28857421875
InChI%3D1S%2FC10H12ClNO4%2Fc11-7-1-3-9%284-2-7%2915-5-8%2813%296-16-10%2812%2914%2Fh1-4%2C8%2C13H%2C5-6H2%2C%28H2%2C12%2C14%29, 348.953582763672, 0.206393718719482, 335.499389648438, 88.5350723266602, 17.3704833984375, 22.0700302124023, 4.0, 0.377321481704712, 6.01304912567139, 0.146530032157898, 32.0895156860352, 0.431756854057312, 0.568243145942688, 3.0, 5.09663820266724, -0.811688125133514, 1.06827771663666, 241.959686279297, 318.447601318359, 0.622678518295288, -0.0877093300223351, 0.0702741146087646, -454.875946044922, 598.670654296875, 135.595962524414, -49.152946472168, 39.3821258544922, -254.915802001953, -27.5456695556641, 211.453704833984, 76.487922668457, 178.460357666016, 1053.54663085938
InChI%3D1S%2FC11H16N2O3%2Fc1-4-5-11%286-7%282%293%298%2814%2912-10%2816%2913-9%2811%2915%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29, 300.403106689453, 0.205788940191269, 191.590667724609, 53.3399810791016, 21.0893115997314, 7.6220703125, 5.0, 0.301083743572235, 1.5647896528244, 0.220118552446365, 34.6346893310547, 0.385102540254593, 0.614897489547729, 2.0, 1.52985739707947, -0.649515390396118, 1.03708839416504, 165.52197265625, 264.290771484375, 0.698916256427765, -0.0828419178724289, 0.041258592158556, -279.169982910156, 445.753814697266, 71.1434555053711, -35.6065139770508, 17.7334671020508, -119.990821838379, -15.3041334152222, 129.409637451172, 98.7687911987305, 113.595542907715, 724.923767089844
InChI%3D1S%2FC17H22NO%2Fc1-18%282%2C15-16-9-5-3-6-10-16%2913-14-19-17-11-7-4-8-12-17%2Fh3-12H%2C13-15H2%2C1-2H3%2Fq%2B1, 553.144104003906, 0.261408179998398, 292.282043457031, 30.764762878418, 28.6065540313721, 12.1065559387207, 0.0, 0.00735934125259519, 1.07202351093292, 0.0574058257043362, 46.4914474487305, 0.28508061170578, 0.71491938829422, 0.0, 0.259968370199203, -0.375336080789566, 0.941260159015656, 158.859771728516, 398.385284423828, 0.992640674114227, -0.0162209309637547, 0.0389877483248711, -209.154174804688, 524.512573242188, 88.5238265991211, -9.03903293609619, 21.7257289886475, -116.550132751465, -5.03695678710938, 4.10095643997192, 239.525527954102, 221.998245239258, 733.666748046875
InChI%3D1S%2FC29H32O13%2Fc1-11-36-9-20-27%2840-11%2924%2831%2925%2832%2929%2841-20%2942-26-14-7-17-16%2838-10-39-17%296-13%2814%2921%2822-15%2826%298-37-28%2822%2933%2912-4-18%2834-2%2923%2830%2919%285-12%2935-3%2Fh4-7%2C11%2C15%2C20-22%2C24-27%2C29-32H%2C8-10H2%2C1-3H3%2Ft11-%2C15%3F%2C20%3F%2C21%3F%2C22%2B%2C24-%2C25-%2C26%3F%2C27-%2C29%3F%2Fm1%2Fs1, 550.909912109375, 0.086491547524929, 2389.91821289062, 133.713562011719, 48.8117942810059, 48.0809631347656, 7.0, 0.370799839496613, 2.4459388256073, 0.0657578185200691, 80.1362075805664, 0.303539752960205, 0.696460247039795, 3.0, 2.55190539360046, -1.35868513584137, 3.11745023727417, 265.770843505859, 609.800903320312, 0.629200160503387, -0.0899980813264847, 0.0627176314592361, -1189.62622070312, 2729.55151367188, 232.701446533203, -78.7997741699219, 54.9137878417969, -1041.60314941406, -68.9948577880859, 324.661865234375, 344.030059814453, 533.924438476562, 3919.177734375
InChI%3D1S%2FC14H24N2O7%2Fc1-5-4-6%2817%2914%2820%2913%2821-5%2922-12-10%2819%297%2815-2%299%2818%298%2816-3%2911%2812%2923-14%2Fh5%2C7-13%2C15-16%2C18-20H%2C4H2%2C1-3H3%2Ft5-%2C7%3F%2C8%2B%2C9%2B%2C10%2B%2C11-%2C12%3F%2C13%2B%2C14%2B%2Fm1%2Fs1, 350.857971191406, 0.124254956841469, 661.587585449219, 78.7439804077148, 34.2629661560059, 16.121057510376, 9.0, 0.36163192987442, 3.15292835235596, 0.0894791334867477, 48.45703125, 0.300614595413208, 0.699385404586792, 5.0, 0.0, -0.941370129585266, 2.19011521339417, 165.222900390625, 384.394165039062, 0.63836807012558, -0.0899035856127739, 0.0533670410513878, -517.39306640625, 1203.724609375, 90.809326171875, -49.4125442504883, 29.3314361572266, -284.368072509766, -27.1579780578613, 198.759078979492, 219.171249389648, 211.269577026367, 1721.11767578125
InChI%3D1S%2FC10H22N4%2Fc11-10%2812%2913-6-9-14-7-4-2-1-3-5-8-14%2Fh1-9H2%2C%28H4%2C11%2C12%2C13%29, 388.956298828125, 0.221502020955086, 222.71923828125, 36.3213691711426, 26.030553817749, 9.10769271850586, 4.0, 0.121004343032837, 0.0, 0.139189690351486, 36.6694450378418, 0.165281116962433, 0.834718883037567, 3.0, 2.10306692123413, -0.225222915410995, 1.13744282722473, 73.1370315551758, 369.363800048828, 0.878995656967163, -0.0355684123933315, 0.0465136282145977, -99.6613235473633, 503.319396972656, 32.3631973266602, -15.7390518188477, 20.5823192596436, -44.1002197265625, -6.96454334259033, 53.5445213317871, 296.226745605469, 163.443786621094, 602.980712890625
InChI%3D1S%2FCHBr3%2Fc2-1%283%294%2Fh1H, 288.339416503906, 0.333333343267441, 4.65890693664551, 32.6485786437988, 4.96320676803589, 2.16502523422241, 0.0, 0.0675306096673012, 25.6470794677734, 0.701427280902863, 11.57679271698, 0.83624655008316, 0.16375344991684, 0.0, 14.6471376419067, -0.248822137713432, 0.0487242452800274, 258.585266113281, 50.636058807373, 0.932469367980957, -0.0829407125711441, 0.0226424839347601, -76.9411163330078, 15.0665769577026, 79.9600830078125, -25.6470375061035, 7.00153923034668, -23.7918338775635, -7.9306116104126, 20.8819046020508, -207.94921875, 15.6577501296997, 92.0076904296875
InChI%3D1S%2FC12H26N4O6%2Fc13-2-5-8%2818%299%2819%296%2816%2912%2821-5%2922-11-4%2815%291-3%2814%297%2817%2910%2811%2920%2Fh3-12%2C17-20H%2C1-2%2C13-16H2%2Ft3-%2C4%3F%2C5%3F%2C6-%2C7%2B%2C8-%2C9-%2C10-%2C11%3F%2C12%3F%2Fm1%2Fs1, 323.110900878906, 0.109255440533161, 780.617309570312, 100.028961181641, 29.6153812408447, 23.0162467956543, 10.0, 0.421480506658554, 2.57007503509521, 0.0592121630907059, 47.6686172485352, 0.295629411935806, 0.704370617866516, 8.0, 1.15139710903168, -1.05030953884125, 2.50248169898987, 165.112991333008, 393.400451660156, 0.578519463539124, -0.105313710868359, 0.0737848579883575, -586.611999511719, 1397.66967773438, 92.2178268432617, -58.8191223144531, 41.2098350524902, -327.630706787109, -32.8512725830078, 235.402526855469, 228.287445068359, 219.719436645508, 1984.28173828125
InChI%3D1S%2FC18H25NO%2Fc1-19-10-9-18-8-4-3-5-15%2818%2917%2819%2911-13-6-7-14%2820-2%2912-16%2813%2918%2Fh6-7%2C12%2C15%2C17H%2C3-5%2C8-11H2%2C1-2H3%2Ft15-%2C17%3F%2C18%3F%2Fm0%2Fs1, 498.070159912109, 0.324718415737152, 211.486267089844, 34.7788887023926, 21.3873119354248, 11.2402696609497, 1.0, 0.0502525679767132, 6.21439552307129, 0.0705865025520325, 44.2506866455078, 0.283767998218536, 0.716232001781464, 0.0, 0.437310487031937, -0.30466815829277, 0.768984138965607, 148.814697265625, 375.609100341797, 0.949747443199158, -0.0254476014524698, 0.040870688855648, -159.775238037109, 403.273590087891, 78.0419692993164, -13.3453283309937, 21.4335613250732, -83.7899398803711, -6.99860763549805, 26.3536434173584, 226.794418334961, 196.978363037109, 563.048828125
InChI%3D1S%2FC15H21N3O%2Fc1-11%285-3-7-16%2918-14-10-13%2819-2%299-12-6-4-8-17-15%2812%2914%2Fh4%2C6%2C8-11%2C18H%2C3%2C5%2C7%2C16H2%2C1-2H3, 523.772399902344, 0.235990107059479, 395.504791259766, 46.2285766601562, 26.1933479309082, 14.0081987380981, 3.0, 0.102838143706322, 4.98678207397461, 0.08684042096138, 44.5046539306641, 0.214398607611656, 0.785601377487183, 2.0, 0.514851570129395, -0.316685229539871, 1.16040098667145, 125.16813659668, 458.642242431641, 0.897161841392517, -0.0380845293402672, 0.041099701076746, -184.884124755859, 677.454162597656, 73.0744552612305, -22.2341442108154, 23.9944324493408, -107.937278747559, -12.9805240631104, 60.0379791259766, 333.47412109375, 267.760101318359, 862.338256835938
InChI%3D1S%2FC19H17ClFN3O5S%2Fc1-7-10%2812%2823-29-7%2911-8%2820%295-4-6-9%2811%2921%2915%2825%2922-13-16%2826%2924-14%2818%2827%2928%2919%282%2C3%2930-17%2813%2924%2Fh4-6%2C13-14%2C17H%2C1-3H3%2C%28H%2C22%2C25%29%28H%2C27%2C28%29%2Ft13%3F%2C14-%2C17%2B%2Fm0%2Fs1, 460.940399169922, 0.120240412652493, 626.811645507812, 77.4614715576172, 33.332347869873, 12.4618787765503, 6.0, 0.276856511831284, 0.226004481315613, 0.0959611311554909, 60.3896522521973, 0.467146962881088, 0.532853066921234, 3.0, 0.322909742593765, -1.35251641273499, 1.54275321960449, 297.765106201172, 339.64697265625, 0.723143458366394, -0.0908528938889503, 0.0306720584630966, -862.110290527344, 983.369567871094, 189.799087524414, -57.9107322692871, 19.5507411956787, -549.51953125, -36.9130020141602, 176.471694946289, 41.8818550109863, 216.495086669922, 1845.47985839844
InChI%3D1S%2FC18H21NO3%2Fc1-19-8-7-18-11-4-5-13%2820%2917%2818%2922-16-14%2821-2%296-3-10%2815%2816%2918%299-12%2811%2919%2Fh3%2C6%2C11-12%2C17H%2C4-5%2C7-9H2%2C1-2H3%2Ft11-%2C12%3F%2C17-%2C18%3F%2Fm0%2Fs1, 453.843353271484, 0.229688689112663, 321.899780273438, 43.3751754760742, 29.7273464202881, 9.70574283599854, 2.0, 0.143681108951569, 4.46114826202393, 0.107920758426189, 49.1886520385742, 0.239927053451538, 0.760072946548462, 0.0, 0.0814550966024399, -0.361745983362198, 1.14598727226257, 127.15975189209, 402.833618164062, 0.856318891048431, -0.0472878105938435, 0.0345531664788723, -191.72297668457, 607.365661621094, 67.3938293457031, -25.0622253417969, 18.3129501342773, -101.611907958984, -13.2828140258789, 76.1500396728516, 275.673889160156, 213.499160766602, 799.088623046875
InChI%3D1S%2FC9H11FN2O5%2Fc10-4-2-12%289%2816%2911-8%284%2915%297-1-5%2814%296%283-13%2917-7%2Fh2%2C5-7%2C13-14H%2C1%2C3H2%2C%28H%2C11%2C15%2C16%29%2Ft5-%2C6%3F%2C7%2B%2Fm0%2Fs1, 222.631118774414, 0.161753177642822, 376.585357666016, 97.7293167114258, 23.115104675293, 17.2870235443115, 7.0, 0.554283201694489, 5.89637994766235, 0.114840716123581, 32.6088943481445, 0.378715217113495, 0.621284782886505, 4.0, 0.455059796571732, -0.920092880725861, 1.50941848754883, 189.164505004883, 310.325592041016, 0.445716798305511, -0.126368820667267, 0.0692893490195274, -459.577301025391, 753.939575195312, 94.4857940673828, -63.1199722290039, 34.6093444824219, -229.554306030273, -31.5278015136719, 276.858978271484, 121.161109924316, 155.00456237793, 1213.51684570312
InChI%3D1S%2FC23H46N6O13%2Fc24-2-7-13%2832%2915%2834%2910%2828%2921%2837-7%2940-18-6%2827%291-5%2826%2912%2831%2920%2818%2942-23-17%2836%2919%289%284-30%2939-23%2941-22-11%2829%2916%2835%2914%2833%298%283-25%2938-22%2Fh5-23%2C30-36H%2C1-4%2C24-29H2%2Ft5-%2C6%2B%2C7-%2C8%2B%2C9-%2C10-%2C11%3F%2C12%2B%2C13-%2C14-%2C15-%2C16-%2C17-%2C18-%2C19%3F%2C20%3F%2C21%3F%2C22-%2C23%2B%2Fm1%2Fs1, 489.054809570312, 0.058363676071167, 3397.375, 163.467254638672, 57.8235206604004, 51.1946907043457, 19.0, 0.435485512018204, 2.09927177429199, 0.0312607996165752, 88.1784744262695, 0.327717065811157, 0.672282934188843, 13.0, 0.711607992649078, -2.20660996437073, 4.52666759490967, 283.910522460938, 582.417663574219, 0.564514517784119, -0.120477870106697, 0.0682118907570839, -1911.6484375, 3921.57983398438, 245.959686279297, -104.373374938965, 59.093879699707, -1656.11486816406, -90.4215927124023, 377.273345947266, 298.507110595703, 504.564788818359, 5833.22802734375
InChI%3D1S%2FC49H76O21%2Fc1-20-43%2868-37-15-30%2853%2944%2821%282%2963-37%2969-38-16-32%2865-23%284%2951%2945%2822%283%2964-38%2970-46-42%2859%2941%2858%2940%2857%2933%2818-50%2967-46%2929%2852%2914-36%2862-20%2966-26-9-10-47%285%2925%2812-26%297-8-27-28%2847%2913-34%2855%2948%286%2939%2824-11-35%2856%2961-19-24%2931%2854%2917-49%2827%2C48%2960%2Fh11%2C20-22%2C25-34%2C36-46%2C50%2C52-55%2C57-60H%2C7-10%2C12-19H2%2C1-6H3%2Ft20-%2C21-%2C22-%2C25%3F%2C26%3F%2C27-%2C28%2B%2C29%2B%2C30%2B%2C31%3F%2C32%2B%2C33%3F%2C34%3F%2C36%2B%2C37%2B%2C38%2B%2C39%2B%2C40-%2C41%2B%2C42-%2C43%3F%2C44%3F%2C45%3F%2C46%2B%2C47%3F%2C48%3F%2C49%3F%2Fm1%2Fs1, , , , , 104.159729003906, , 21.0, , , , 153.758270263672, , , 9.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC49H76O19%2Fc1-22-43%2866-38-18-33%2853%2944%2823%282%2961-38%2967-39-19-34%2863-25%284%2951%2945%2824%283%2962-39%2968-46-42%2857%2941%2856%2940%2855%2935%2820-50%2965-46%2932%2852%2917-37%2860-22%2964-28-9-12-47%285%2927%2816-28%297-8-31-30%2847%2910-13-48%286%2929%2811-14-49%2831%2C48%2958%2926-15-36%2854%2959-21-26%2Fh15%2C22-24%2C27-35%2C37-46%2C50%2C52-53%2C55-58H%2C7-14%2C16-21H2%2C1-6H3%2Ft22-%2C23-%2C24-%2C27-%2C28%3F%2C29-%2C30%3F%2C31-%2C32%2B%2C33%2B%2C34%2B%2C35%3F%2C37%2B%2C38%2B%2C39%2B%2C40-%2C41%2B%2C42-%2C43%3F%2C44%3F%2C45%3F%2C46%2B%2C47%3F%2C48-%2C49%3F%2Fm1%2Fs1, , , , , 104.159729003906, , 19.0, , , , 152.154266357422, , , 7.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC6H12N4O9%2Fc11-8%2812%2917-4-1-7%282-5-18-9%2813%2914%293-6-19-10%2815%2916%2Fh1-6H2, 496.368804931641, 0.195742219686508, 194.727005004883, 55.8838844299316, 20.654483795166, 10.9817018508911, 1.0, 0.0854077860713005, 0.103771515190601, 0.114034883677959, 30.179515838623, 0.562608003616333, 0.437391996383667, 0.0, 5.78015851974487, -0.850368797779083, 0.66110771894455, 305.339447021484, 237.382019042969, 0.914592206478119, -0.065686322748661, 0.0372834131121635, -461.513366699219, 358.797332763672, 165.714263916016, -35.6493759155273, 20.2345085144043, -250.473205566406, -19.3476810455322, 46.3526382446289, -67.9574203491211, 128.832305908203, 820.310668945312
InChI%3D1S%2FC24H26FNO4%2Fc1-15%282%2926-21-6-4-3-5-20%2821%2924%2816-7-9-17%2825%2910-8-16%2922%2826%2912-11-18%2827%2913-19%2828%2914-23%2829%2930%2Fh3-12%2C15%2C18-19%2C27-28H%2C13-14H2%2C1-2H3%2C%28H%2C29%2C30%29%2Fb12-11%2B%2Ft18-%2C19-%2Fm1%2Fs1, 466.281463623047, 0.155744194984436, 704.843078613281, 76.7827072143555, 34.7507972717285, 19.3142070770264, 5.0, 0.293764978647232, 3.95639276504517, 0.103899396955967, 65.7752075195312, 0.357311367988586, 0.642688632011414, 3.0, 0.470519423484802, -0.898960947990417, 1.61694264411926, 235.90966796875, 424.325897216797, 0.706234991550446, -0.0719882473349571, 0.0443076826632023, -593.526000976562, 1067.56298828125, 155.755950927734, -47.5292015075684, 29.2535076141357, -391.866943359375, -31.3804683685303, 193.954086303711, 188.416213989258, 280.155029296875, 1661.08898925781
InChI%3D1S%2FC12H14N4O2S%2Fc1-8-7-9%282%2915-12%2814-8%2916-19%2817%2C18%2911-5-3-10%2813%294-6-11%2Fh3-7H%2C13H2%2C1-2H3%2C%28H%2C14%2C15%2C16%29, 388.699584960938, 0.196721315383911, 258.753509521484, 50.2837867736816, 24.4208984375, 10.8960409164429, 6.0, 0.240578100085258, 3.81240010261536, 0.160878926515579, 39.3591003417969, 0.357559025287628, 0.642440974712372, 2.0, 0.485199421644211, -0.549716591835022, 0.987698435783386, 183.011627197266, 328.824523925781, 0.75942188501358, -0.0566502511501312, 0.041591715067625, -281.364837646484, 505.539764404297, 93.6719589233398, -28.9956455230713, 21.288143157959, -144.012680053711, -14.8410196304321, 123.136566162109, 145.812896728516, 168.304275512695, 786.904602050781
InChI%3D1S%2FC20H33N3O4%2Fc1-7-23%288-2%2919%2826%2922-15-9-10-18%2817%2811-15%2914%283%2924%2927-13-16%2825%2912-21-20%284%2C5%296%2Fh9-11%2C16%2C21%2C25H%2C7-8%2C12-13H2%2C1-6H3%2C%28H%2C22%2C26%29, 594.290405273438, 0.158453762531281, 983.237243652344, 57.2694702148438, 42.9098320007324, 17.8989276885986, 6.0, 0.164802253246307, 3.51078987121582, 0.0899102464318275, 63.7121696472168, 0.209183380007744, 0.790816605091095, 3.0, 2.03474569320679, -0.513677954673767, 1.94195663928986, 148.845794677734, 562.710693359375, 0.835197746753693, -0.045133251696825, 0.0353515297174454, -365.510864257812, 1381.81188964844, 105.91219329834, -32.114860534668, 25.1546115875244, -260.081634521484, -22.8515377044678, 117.26611328125, 413.864929199219, 400.400482177734, 1747.32275390625
InChI%3D1S%2FC21H26NO3.BrH%2Fc1-22%282%2915-9-14-19%2816-22%2925-20%2823%2921%2824%2C17-10-5-3-6-11-17%2918-12-7-4-8-13-18%3B%2Fh3-8%2C10-13%2C19%2C24H%2C9%2C14-16H2%2C1-2H3%3B1H%2Fq%2B1%3B%2Fp-1, , , , , 33.9373817443848, , 3.0, , , , 60.8526191711426, , , 1.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC19H18ClFN2O3%2Fc20-13-5-6-17-15%2811-13%2919%2814-3-1-2-4-16%2814%2921%2922%288-10-26-19%2912-18%2825%2923%2817%297-9-24%2Fh1-6%2C11%2C24H%2C7-10%2C12H2, 484.194946289062, 0.185271009802818, 459.870758056641, 62.1426811218262, 28.1347255706787, 13.6993541717529, 5.0, 0.175024509429932, 5.01776885986328, 0.103963613510132, 52.7852745056152, 0.372852027416229, 0.627147972583771, 1.0, 0.274639308452606, -0.793677091598511, 1.33498799800873, 218.83447265625, 368.0859375, 0.824975490570068, -0.0661105066537857, 0.0397687256336212, -465.825286865234, 783.531677246094, 128.438415527344, -38.8016052246094, 23.3410758972168, -273.402374267578, -22.7734546661377, 102.725456237793, 149.251480102539, 216.037155151367, 1249.35705566406
InChI%3D1S%2FC21H32N6O3%2Fc1-4-19%2828%2927%2818-9-7-6-8-10-18%2921%2817-30-3%2911-13-24%2814-12-21%2915-16-26-20%2829%2925%285-2%2922-23-26%2Fh6-10H%2C4-5%2C11-17H2%2C1-3H3, 719.139099121094, 0.153953790664673, 1143.75073242188, 59.4856758117676, 46.2810363769531, 25.3353691101074, 9.0, 0.0787997543811798, 0.341985493898392, 0.123704709112644, 68.636962890625, 0.243508517742157, 0.756491482257843, 2.0, 0.583551943302155, -0.60412073135376, 1.87678110599518, 190.09602355957, 590.558471679688, 0.921200215816498, -0.0346269272267818, 0.0415728203952312, -471.609588623047, 1465.11767578125, 148.399322509766, -27.031665802002, 32.4540100097656, -368.164154052734, -21.1023921966553, 61.5153884887695, 400.462463378906, 461.022155761719, 1936.72729492188
InChI%3D1S%2FC10H12N2%2Fc1-2-4-9%285-3-1%298-10-11-6-7-12-10%2Fh1-5H%2C6-8H2%2C%28H%2C11%2C12%29, 372.778747558594, 0.308524399995804, 110.962425231934, 29.520923614502, 15.0984840393066, 6.73136281967163, 2.0, 0.0799594298005104, 6.360755443573, 0.144505560398102, 27.8015155792236, 0.243498831987381, 0.756501138210297, 1.0, 1.81575906276703, -0.217557936906815, 0.675908088684082, 98.6599807739258, 306.516418457031, 0.920040547847748, -0.0318565219640732, 0.0410029143095016, -88.1493377685547, 273.861999511719, 39.9746971130371, -12.9075107574463, 16.6134128570557, -35.7160339355469, -5.22981882095337, 32.3976745605469, 207.8564453125, 124.193222045898, 362.011352539062
InChI%3D1S%2FC15H22O3%2Fc1-11-6-7-12%282%2913%2810-11%2918-9-5-8-15%283%2C4%2914%2816%2917%2Fh6-7%2C10H%2C5%2C8-9H2%2C1-4H3%2C%28H%2C16%2C17%29, 495.704498291016, 0.247099101543427, 344.352325439453, 43.31982421875, 26.9245548248291, 9.82136154174805, 2.0, 0.152021750807762, 0.752969920635223, 0.189398601651192, 43.4754447937012, 0.278563290834427, 0.721436738967896, 1.0, 0.214427903294563, -0.389092028141022, 1.00768947601318, 162.840347290039, 421.731842041016, 0.847978234291077, -0.0453646071255207, 0.0287405718117952, -227.452377319336, 589.067199707031, 95.1919403076172, -26.5188865661621, 16.8009395599365, -132.962341308594, -15.5022039413452, 88.8676910400391, 258.891510009766, 246.53271484375, 816.519592285156
InChI%3D1S%2FC22H26F3N3OS%2Fc23-22%2824%2C25%2917-6-7-21-19%2816-17%2928%2818-4-1-2-5-20%2818%2930-21%299-3-8-26-10-12-27%2813-11-26%2914-15-29%2Fh1-2%2C4-7%2C16%2C29H%2C3%2C8-15H2, 583.947692871094, 0.174411684274673, 608.05859375, 54.1339263916016, 40.2523803710938, 16.2664031982422, 3.0, 0.069986954331398, 1.81297206878662, 0.184275880455971, 64.7296142578125, 0.317969173192978, 0.682030856609344, 1.0, 0.0, -0.719045758247375, 1.54232382774353, 199.650283813477, 428.24169921875, 0.930013060569763, -0.0449560731649399, 0.0412592813372612, -451.483062744141, 968.412719726562, 125.358810424805, -28.2275562286377, 25.9063720703125, -283.482604980469, -17.72385597229, 43.9442443847656, 228.591400146484, 268.889526367188, 1419.89575195312
InChI%3D1S%2FC18H31NO4%2Fc1-14%282%2919-11-17%2820%2913-23-18-7-5-16%286-8-18%2912-21-9-10-22-15%283%294%2Fh5-8%2C14-15%2C17%2C19-20H%2C9-13H2%2C1-4H3, 667.268798828125, 0.179745241999626, 950.921813964844, 51.6403999328613, 40.2974166870117, 21.7813491821289, 4.0, 0.091754175722599, 3.7061128616333, 0.0972143560647964, 56.6585845947266, 0.185554400086403, 0.814445614814758, 2.0, 1.69895875453949, -0.4013831615448, 1.76177299022675, 136.322860717773, 598.355773925781, 0.908245801925659, -0.0299354642629623, 0.040354311466217, -294.887634277344, 1294.33703613281, 100.153495788574, -21.9929466247559, 29.6474514007568, -216.647659301758, -16.1577491760254, 67.4098358154297, 462.032928466797, 439.599212646484, 1589.22473144531
InChI%3D1S%2FC22H32N2O5%2Fc1-6-23%287-2%2922%2826%2917-13-24-9-8-15-10-20%2827-4%2921%2828-5%2911-16%2815%2918%2824%2912-19%2817%2929-14%283%2925%2Fh10-11%2C17-19H%2C6-9%2C12-13H2%2C1-5H3, 548.180419921875, 0.14875029027462, 845.918579101562, 59.3094787597656, 46.6066246032715, 16.6772422790527, 5.0, 0.192649379372597, 1.82581913471222, 0.111182160675526, 66.2673797607422, 0.211129873991013, 0.78887015581131, 0.0, 0.545458555221558, -0.491077572107315, 1.83487260341644, 143.354385375977, 535.632385253906, 0.807350635528564, -0.051175557076931, 0.0361744202673435, -333.435180664062, 1245.85424804688, 97.3357391357422, -34.7475242614746, 24.561954498291, -226.398071289062, -23.593111038208, 130.806381225586, 392.277984619141, 363.687316894531, 1579.28942871094
InChI%3D1S%2FC19H24N2O4%2Fc1-13%289-14-3-6-16%2825-2%297-4-14%2920-11-19%2824%2915-5-8-18%2823%2917%2810-15%2921-12-22%2Fh3-8%2C10%2C12-13%2C19-20%2C23-24H%2C9%2C11H2%2C1-2H3%2C%28H%2C21%2C22%29%2Ft13-%2C19%2B%2Fm1%2Fs1, 441.644927978516, 0.161444336175919, 586.939270019531, 68.3347015380859, 30.1329689025879, 17.5247974395752, 4.0, 0.244881585240364, 4.29429960250854, 0.0914112702012062, 54.8510322570801, 0.283298224210739, 0.716701805591583, 4.0, 2.60257720947266, -0.678238034248352, 1.71583998203278, 165.692184448242, 419.17626953125, 0.755118429660797, -0.0656062737107277, 0.0512314476072788, -396.680023193359, 1003.54064941406, 96.9081344604492, -38.3710403442383, 29.9636573791504, -232.005630493164, -22.4420108795166, 143.223510742188, 253.484069824219, 245.162963867188, 1400.220703125
InChI%3D1S%2FC6H10N6O%2Fc1-12%282%2911-10-6-4%285%287%2913%298-3-9-6%2Fh3H%2C1-2H3%2C%28H2%2C7%2C13%29%28H%2C8%2C9%29%2Fb11-10-, 342.488250732422, 0.186314940452576, 212.840850830078, 43.063175201416, 18.9028987884521, 8.92613315582275, 7.0, 0.173714965581894, 2.92479920387268, 0.139759227633476, 27.2971019744873, 0.205809891223907, 0.794190108776093, 3.0, 0.474685847759247, -0.321044445037842, 1.23886334896088, 85.3064804077148, 329.185180664062, 0.826285004615784, -0.0519384145736694, 0.0519555285573006, -133.070236206055, 513.49853515625, 35.3588256835938, -21.528039932251, 21.5351333618164, -55.1565017700195, -8.92319297790527, 72.0034027099609, 243.878692626953, 136.44450378418, 646.568725585938
InChI%3D1S%2FC13H20N6O4%2Fc1-7%282%298%2814%2912%2821%2923-4-3-22-6-19-5-16-9-10%2819%2917-13%2815%2918-11%289%2920%2Fh5%2C7-8H%2C3-4%2C6%2C14H2%2C1-2H3%2C%28H3%2C15%2C17%2C18%2C20%29%2Ft8-%2Fm0%2Fs1, 385.309112548828, 0.121908843517303, 677.649719238281, 76.1704711914062, 36.5133819580078, 16.4021263122559, 10.0, 0.31105563044548, 3.8606698513031, 0.0904195308685303, 50.0246162414551, 0.297344475984573, 0.702655494213104, 6.0, 0.0341228693723679, -0.916795432567596, 2.16648149490356, 166.297225952148, 392.977416992188, 0.688944339752197, -0.0837566554546356, 0.0524384565651417, -512.740417480469, 1211.658203125, 93.0058212280273, -46.8429718017578, 29.3274993896484, -286.762725830078, -26.1980876922607, 173.965530395508, 226.68017578125, 219.782302856445, 1724.39868164062
InChI%3D1S%2FC30H42O8%2Fc1-16-24%2832%2925%2833%2926%2834%2927%2837-16%2938-19-8-11-28%282%2918%2814-19%295-6-22-21%2828%299-12-29%283%2920%2810-13-30%2822%2C29%2935%2917-4-7-23%2831%2936-15-17%2Fh4%2C7%2C14-16%2C19-22%2C24-27%2C32-35H%2C5-6%2C8-13H2%2C1-3H3%2Ft16-%2C19-%2C20%2B%2C21%3F%2C22%2B%2C24-%2C25%2B%2C26%3F%2C27-%2C28-%2C29%2B%2C30%3F%2Fm0%2Fs1, 568.357055664062, 0.110797256231308, 1670.6630859375, 91.4936904907227, 56.993522644043, 25.5795059204102, 8.0, 0.287984699010849, 1.73545908927917, 0.0745905339717865, 89.8884811401367, 0.252025216817856, 0.747974753379822, 4.0, 0.394089668989182, -0.883450150489807, 2.62195348739624, 201.175903320312, 597.061279296875, 0.712015330791473, -0.0744749754667282, 0.0401447042822838, -705.202758789062, 2092.94067382812, 160.586074829102, -59.4486961364746, 32.044994354248, -562.919067382812, -47.454158782959, 229.880081176758, 395.885345458984, 476.596466064453, 2798.1435546875
InChI%3D1S%2FC3H9O6P%2Fc4-1-3%282-5%299-10%286%2C7%298%2Fh3-5H%2C1-2H2%2C%28H2%2C6%2C7%2C8%29, 104.620269775391, 0.208982318639755, 144.570983886719, 81.6574096679688, 20.1928634643555, 10.7294092178345, 6.0, 0.719814658164978, 7.01691198348999, 0.238695815205574, 19.7231369018555, 0.448999911546707, 0.55100005865097, 4.0, 0.359415590763092, -0.84495747089386, 1.03690803050995, 167.655075073242, 205.741607666016, 0.280185341835022, -0.141733437776566, 0.0769546553492546, -315.504302978516, 387.178039550781, 62.6018486022949, -52.922794342041, 28.7346134185791, -117.808258056641, -19.7611961364746, 268.776397705078, 38.0865249633789, 76.8232345581055, 702.682373046875
InChI%3D1S%2FC18H21NO%2Fc20-18%2815-9-3-1-4-10-15%2C16-11-5-2-6-12-16%2917-13-7-8-14-19-17%2Fh1-6%2C9-12%2C17%2C19-20H%2C7-8%2C13-14H2, 561.574829101562, 0.264220207929611, 383.397735595703, 44.021369934082, 23.6173477172852, 16.8078670501709, 2.0, 0.0819306448101997, 5.04154300689697, 0.147780045866966, 47.5846519470215, 0.284212350845337, 0.715787649154663, 2.0, 4.40360879898071, -0.406859129667282, 1.0246729850769, 173.850158691406, 437.840881347656, 0.918069362640381, -0.0270457863807678, 0.0449208877980709, -248.872085571289, 626.783264160156, 106.342582702637, -16.543664932251, 27.4777050018311, -152.232818603516, -10.1196117401123, 50.1162414550781, 263.99072265625, 267.823364257812, 875.655334472656
InChI%3D1S%2FC18H26O2%2Fc1-18-9-8-14-13-5-3-12%2819%2910-11%2813%292-4-15%2814%2916%2818%296-7-17%2818%2920%2Fh10%2C13-17%2C20H%2C2-9H2%2C1H3%2Ft13%3F%2C14-%2C15%3F%2C16%2B%2C17%2B%2C18%3F%2Fm1%2Fs1, 435.985168457031, 0.320200830698013, 268.737152099609, 40.8806228637695, 29.3813819885254, 9.33916854858398, 2.0, 0.172721847891808, 6.27384185791016, 0.171688079833984, 50.6206169128418, 0.210127785801888, 0.789872229099274, 1.0, 4.04496812820435, -0.257403284311295, 0.967581212520599, 110.739776611328, 416.271789550781, 0.827278137207031, -0.043945200741291, 0.0336254350841045, -135.654510498047, 509.926483154297, 58.361141204834, -23.1596298217773, 17.7209930419922, -71.4914932250977, -12.2053928375244, 91.0264129638672, 305.532012939453, 219.38005065918, 645.580993652344
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InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2%2Ft3-%2C4%2B%2C5%2B%2C6-, 287.781829833984, 0.212026298046112, 181.779586791992, 77.6084213256836, 15.6984844207764, 10.1294641494751, 4.0, 0.356539040803909, 6.39452600479126, 0.114851489663124, 27.8695163726807, 0.503844201564789, 0.496155798435211, 4.0, 1.50158333778381, -0.922870934009552, 0.908788442611694, 225.339553833008, 221.901000976562, 0.643460929393768, -0.122886039316654, 0.0506412163376808, -412.745300292969, 406.447021484375, 100.780982971191, -54.9596176147461, 22.6488056182861, -184.596435546875, -24.5801696777344, 159.458724975586, -3.43855500221252, 99.2431259155273, 819.192321777344
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InChI%3D1S%2FC20H31NO3%2Fc1-3-21%284-2%2914-15-23-16-17-24-19%2822%2920%2812-8-9-13-20%2918-10-6-5-7-11-18%2Fh5-7%2C10-11H%2C3-4%2C8-9%2C12-17H2%2C1-2H3, 636.857177734375, 0.201227873563766, 674.286560058594, 36.2021331787109, 40.6594161987305, 15.1047973632812, 4.0, 0.0371840856969357, 2.51006484031677, 0.145291447639465, 59.3765830993652, 0.177346229553223, 0.822653770446777, 0.0, 0.0, -0.332239896059036, 1.5411571264267, 117.306137084961, 544.146545410156, 0.962815940380096, -0.0202075522392988, 0.0345236994326115, -219.760971069336, 1019.40258789062, 77.5924606323242, -13.3663396835327, 22.8357944488525, -145.361480712891, -8.84120178222656, 24.5955123901367, 426.840423583984, 359.927215576172, 1239.16357421875
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InChI%3D1S%2FC17H17NO2%2Fc1-18-8-7-10-3-2-4-12-15%2810%2913%2818%299-11-5-6-14%2819%2917%2820%2916%2811%2912%2Fh2-6%2C13%2C19-20H%2C7-9H2%2C1H3, 438.154235839844, 0.263520568609238, 235.978149414062, 48.7977905273438, 18.3781051635742, 11.5178909301758, 1.0, 0.170189455151558, 9.42598628997803, 0.160389333963394, 42.6258964538574, 0.375682592391968, 0.624317407608032, 2.0, 2.59014248847961, -0.509320616722107, 0.846400022506714, 198.36686706543, 329.650329589844, 0.829810559749603, -0.0511049926280975, 0.0413120575249195, -268.930053710938, 446.913757324219, 104.741111755371, -26.9843139648438, 21.8134765625, -141.999694824219, -14.2481813430786, 89.8629608154297, 131.283462524414, 174.06103515625, 715.843811035156
InChI%3D1S%2FC15H17FN4O3%2Fc1-2-19-8-10%2815%2822%2923%2912%2821%299-7-11%2816%2914%2818-13%289%2919%2920-5-3-17-4-6-20%2Fh7-8%2C17H%2C2-6H2%2C1H3%2C%28H%2C22%2C23%29, 397.764129638672, 0.150480002164841, 482.349151611328, 69.6945724487305, 29.8299331665039, 13.0575876235962, 7.0, 0.310577064752579, 5.74256992340088, 0.123081244528294, 46.4320678710938, 0.341306060552597, 0.658693969249725, 2.0, 0.692862331867218, -0.750830769538879, 1.44904470443726, 196.917297363281, 380.034973144531, 0.689422905445099, -0.0815709829330444, 0.0392268300056458, -433.193511962891, 836.029602050781, 113.611877441406, -47.0625610351562, 22.632007598877, -249.931976318359, -27.1528511047363, 179.188140869141, 183.117660522461, 219.262023925781, 1269.22314453125
InChI%3D1S%2FC10H16N2O3S%2Fc13-8%2814%294-2-1-3-7-9-6%285-16-7%2911-10%2815%2912-9%2Fh6-7%2C9H%2C1-5H2%2C%28H%2C13%2C14%29%28H2%2C11%2C12%2C15%29%2Ft6-%2C7-%2C9%3F%2Fm0%2Fs1, 257.542449951172, 0.195805013179779, 200.093887329102, 60.683723449707, 22.7093124389648, 9.33901977539062, 5.0, 0.394971579313278, 5.47035455703735, 0.150656327605247, 35.7746887207031, 0.356363832950592, 0.643636167049408, 3.0, 1.95676851272583, -0.611421704292297, 1.10430157184601, 151.693389892578, 273.976623535156, 0.605028450489044, -0.0910192057490349, 0.0515412762761116, -260.263885498047, 470.068084716797, 64.5713348388672, -38.7441444396973, 21.9395751953125, -110.78653717041, -16.4922218322754, 168.127563476562, 122.283226013184, 116.623634338379, 730.331970214844
InChI%3D1S%2FC19H24N2OS%2Fc1-14%2812-20%282%293%2913-21-16-7-5-6-8-18%2816%2923-19-10-9-15%2822-4%2911-17%2819%2921%2Fh5-11%2C14H%2C12-13H2%2C1-4H3, 584.971313476562, 0.251262456178665, 390.337646484375, 37.6501007080078, 34.3929672241211, 13.5737085342407, 2.0, 0.0446864664554596, 4.96603488922119, 0.0553342625498772, 55.3450317382812, 0.249648705124855, 0.750351309776306, 0.0, 0.563820898532867, -0.346360117197037, 1.04102993011475, 152.868469238281, 459.465881347656, 0.955313503742218, -0.0252851247787476, 0.0362010598182678, -212.088195800781, 637.458374023438, 93.6066207885742, -15.4829502105713, 22.1671524047852, -129.868881225586, -9.48074245452881, 27.3630599975586, 306.597412109375, 281.346740722656, 849.546569824219
InChI%3D1S%2FC10H14ClN%2Fc1-10%282%2C12%297-8-3-5-9%2811%296-4-8%2Fh3-6H%2C7%2C12H2%2C1-2H3, 395.796661376953, 0.409934788942337, 83.3870849609375, 30.5177612304688, 15.0648975372314, 5.53101968765259, 1.0, 0.0352489165961742, 5.92812585830688, 0.149859324097633, 30.2151012420654, 0.375154346227646, 0.624845683574677, 1.0, 2.89416527748108, -0.297455698251724, 0.495433181524277, 153.90998840332, 256.347808837891, 0.964751064777374, -0.0415249802172184, 0.0328618101775646, -122.03352355957, 203.255325317383, 63.1427764892578, -17.0359477996826, 13.4818143844604, -50.0652046203613, -6.98913049697876, 14.4611434936523, 102.437812805176, 105.168685913086, 325.288848876953
InChI%3D1S%2FC16H12FN3O3%2Fc1-19-14-7-6-10%2820%2822%2923%298-12%2814%2916%2818-9-15%2819%2921%2911-4-2-3-5-13%2811%2917%2Fh2-8H%2C9H2%2C1H3, 486.961791992188, 0.183619141578674, 262.2822265625, 57.1770133972168, 19.8354835510254, 10.8614177703857, 3.0, 0.169596180319786, 7.76022911071777, 0.150846719741821, 42.4245147705078, 0.495998501777649, 0.504001498222351, 0.0, 0.68312531709671, -0.750596106052399, 0.762707054615021, 290.861267089844, 295.554351806641, 0.830403804779053, -0.065917931497097, 0.0315846018493176, -440.161285400391, 447.263336181641, 170.56559753418, -38.6553077697754, 18.5217056274414, -258.117462158203, -22.6680755615234, 99.453857421875, 4.69308137893677, 173.31770324707, 887.424621582031
InChI%3D1S%2FC20H20N2O2%2Fc1-15%282%2913-14-18-19%2823%2921%2816-9-5-3-6-10-16%2922%2820%2818%2924%2917-11-7-4-8-12-17%2Fh3-13%2C18H%2C14H2%2C1-2H3, 586.0029296875, 0.170695230364799, 448.180084228516, 47.525218963623, 26.4201393127441, 14.2843933105469, 4.0, 0.0993093475699425, 5.35218811035156, 0.143673911690712, 52.3398590087891, 0.349222213029861, 0.650777757167816, 0.0, 0.542202115058899, -0.568163633346558, 1.05877649784088, 227.209243774414, 423.405853271484, 0.900690674781799, -0.0393012799322605, 0.0337453186511993, -369.655822753906, 688.85595703125, 147.825775146484, -25.5700054168701, 21.9552135467529, -240.503677368164, -16.6362323760986, 64.6121597290039, 196.19660949707, 275.474243164062, 1058.51184082031
InChI%3D1S%2FC18H34O2.C2H7NO%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18%2819%2920%3B3-1-2-4%2Fh9-10H%2C2-8%2C11-17H2%2C1H3%2C%28H%2C19%2C20%29%3B4H%2C1-3H2%2Fb10-9-%3B, , , , , 45.1194877624512, , 4.0, , , , 66.0445098876953, , , 3.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC4H6O4S2%2Fc5-3%286%291%289%292%2810%294%287%298%2Fh1-2%2C9-10H%2C%28H%2C5%2C6%29%28H%2C7%2C8%29, 151.818908691406, 0.217866286635399, 68.2803802490234, 72.7500762939453, 13.0352420806885, 7.14854907989502, 4.0, 0.562630593776703, 7.48893356323242, 0.180137068033218, 20.0487575531006, 0.626587152481079, 0.373412817716599, 2.0, 2.47563457489014, -0.950896561145782, 0.566684067249298, 217.499862670898, 129.618408203125, 0.437369376420975, -0.150254517793655, 0.0593284405767918, -330.073577880859, 196.706390380859, 75.498176574707, -52.1560859680176, 20.5939865112305, -114.574562072754, -18.1043300628662, 195.299362182617, -87.8814392089844, 44.992919921875, 526.779968261719
InChI%3D1S%2FC21H41N7O12%2Fc1-5-21%2836%2C4-30%2916%2840-17-9%2826-2%2913%2834%2910%2831%296%283-29%2938-17%2918%2837-5%2939-15-8%2828-20%2824%2925%2911%2832%297%2827-19%2822%2923%2912%2833%2914%2815%2935%2Fh5-18%2C26%2C29-36H%2C3-4H2%2C1-2H3%2C%28H4%2C22%2C23%2C27%29%28H4%2C24%2C25%2C28%29%2Ft5-%2C6%3F%2C7%2B%2C8%3F%2C9-%2C10-%2C11%2B%2C12-%2C13-%2C14%2B%2C15%2B%2C16-%2C17%3F%2C18%3F%2C21%2B%2Fm0%2Fs1, 457.019104003906, 0.060870785266161, 2736.29663085938, 136.535736083984, 53.1454887390137, 42.8163185119629, 19.0, 0.419512033462524, 1.10945975780487, 0.0326690450310707, 81.6225128173828, 0.316742092370987, 0.683257877826691, 15.0, 0.393152177333832, -2.04645419120789, 4.41449403762817, 249.371566772461, 537.930053710938, 0.580487966537476, -0.104346424341202, 0.0690759792923927, -1611.1767578125, 3475.5380859375, 196.330627441406, -82.1521072387695, 54.3836288452148, -1268.48205566406, -64.6784820556641, 330.282501220703, 288.558471679688, 423.51318359375, 5086.71484375
InChI%3D1S%2FC5H11Cl2N%2Fc1-8%284-2-6%295-3-7%2Fh2-5H2%2C1H3, 333.553039550781, 0.458673775196075, 43.523998260498, 33.5236625671387, 14.8452768325806, 3.02122807502747, 1.0, 0.0166707988828421, 2.59373903274536, 0.0936203524470329, 21.5947227478027, 0.42659455537796, 0.57340544462204, 0.0, 0.194319427013397, -0.281417012214661, 0.378265589475632, 144.704238891602, 194.503662109375, 0.983329176902771, -0.0725718513131142, 0.0262573920190334, -95.458869934082, 128.310684204102, 49.0848236083984, -24.6169452667236, 8.90671539306641, -32.3804054260254, -8.35026264190674, 5.65486669540405, 49.7994155883789, 65.977180480957, 223.769546508789
InChI%3D1S%2FC11H14N2O4%2Fc12-10%2814%2916-6-9%287-17-11%2813%2915%298-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2%2C%28H2%2C12%2C14%29%28H2%2C13%2C15%29, 317.009704589844, 0.153296291828156, 335.183013916016, 78.6766815185547, 19.1368980407715, 18.8133335113525, 6.0, 0.374359518289566, 5.22574806213379, 0.129555895924568, 34.1031036376953, 0.385846018791199, 0.614153981208801, 4.0, 1.63789188861847, -0.820206642150879, 1.30552911758423, 195.506729125977, 311.189544677734, 0.625640511512756, -0.0819964036345482, 0.0732774510979652, -415.595672607422, 661.506713867188, 99.0625381469727, -41.5472717285156, 37.1294097900391, -210.580780029297, -21.0518474578857, 189.686569213867, 115.682807922363, 157.678588867188, 1077.10241699219
InChI%3D1S%2FC35H60N2O4.2BrH%2Fc1-24%2838%2940-32-21-26-13-14-27-28%2835%2826%2C4%2923-31%2832%2937%286%2919-11-8-12-20-37%2915-16-34%283%2929%2827%2922-30%2833%2834%2941-25%282%2939%2936%285%2917-9-7-10-18-36%3B%3B%2Fh26-33H%2C7-23H2%2C1-6H3%3B2%2A1H%2Fq%2B2%3B%3B%2Fp-2%2Ft26-%2C27%3F%2C28-%2C29-%2C30-%2C31-%2C32%3F%2C33-%2C34%3F%2C35%3F%3B%3B%2Fm0..%2Fs1, , , , , 76.6204223632812, , 4.0, , , , 113.115577697754, , , 0.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC4H4N2OS%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29, 214.304824829102, 0.39274725317955, 46.799388885498, 47.4312133789062, 9.29282760620117, 6.25706100463867, 2.0, 0.306960582733154, 14.5852346420288, 0.250124216079712, 15.6091718673706, 0.442176997661591, 0.557823002338409, 1.0, 9.56147384643555, -0.387964427471161, 0.489431798458099, 136.731994628906, 172.492584228516, 0.693039417266846, -0.087950736284256, 0.0654368549585342, -119.968139648438, 151.344345092773, 42.280891418457, -27.1965293884277, 20.2346820831299, -37.097095489502, -8.40983581542969, 94.9197540283203, 35.7605857849121, 53.3389434814453, 271.312469482422
InChI%3D1S%2FC11H16ClN3O4S2%2Fc1-6%282%293-11-14-8-4-7%2812%299%2820%2813%2C16%2917%295-10%288%2921%2818%2C19%2915-11%2Fh4-6%2C11%2C14-15H%2C3H2%2C1-2H3%2C%28H2%2C13%2C16%2C17%29, 384.238739013672, 0.144687429070473, 300.872802734375, 65.6608810424805, 31.5233116149902, 9.13874530792236, 7.0, 0.325268000364304, 1.06534910202026, 0.130323454737663, 44.5166893005371, 0.503856718540192, 0.496143281459808, 3.0, 0.131015419960022, -0.942200243473053, 0.927776277065277, 286.930633544922, 282.538055419922, 0.674731969833374, -0.0871216207742691, 0.0281803831458092, -536.553527832031, 528.339538574219, 163.398010253906, -49.613037109375, 16.0478458404541, -305.550415039062, -28.2530708312988, 185.229934692383, -4.39256811141968, 160.896575927734, 1064.89306640625
InChI%3D1S%2FC40H56%2Fc1-31%2819-13-21-33%283%2925-27-37-35%285%2923-15-29-39%2837%2C7%298%2917-11-12-18-32%282%2920-14-22-34%284%2926-28-38-36%286%2924-16-30-40%2838%2C9%2910%2Fh11-14%2C17-22%2C25-28H%2C15-16%2C23-24%2C29-30H2%2C1-10H3%2Fb12-11%2B%2C19-13%2B%2C20-14%2B%2C27-25%2B%2C28-26%2B%2C31-17-%2C32-18%2B%2C33-21%2B%2C34-22%2B, 1075.01208496094, 0.0346083752810955, 1882.7822265625, 40.2659568786621, 61.2195930480957, 31.8772716522217, 0.0, 0.0, 0.0587728843092918, 0.0311543717980385, 107.740409851074, 0.182049065828323, 0.817950904369354, 0.0, 0.172988831996918, -0.362605661153793, 1.62919616699219, 195.704956054688, 879.307189941406, 1.0, -0.00987246260046959, 0.0275838207453489, -389.805480957031, 1751.40563964844, 210.385208129883, -10.6130170822144, 29.6529407501221, -419.045623779297, -11.409122467041, 0.0, 683.602233886719, 945.265869140625, 2141.21118164062
InChI%3D1S%2FC11H9I3N2O4%2Fc1-3%2817%2916-9-7%2813%294%2810%2818%2915-2%296%2812%295%288%289%2914%2911%2819%2920%2Fh1-2H3%2C%28H%2C15%2C18%29%28H%2C16%2C17%29%28H%2C19%2C20%29, 388.994934082031, 0.18384262919426, 303.499237060547, 83.533203125, 24.2068634033203, 14.3773860931396, 6.0, 0.381714820861816, 6.54453659057617, 0.154589906334877, 46.8191375732422, 0.595161974430084, 0.404838055372238, 3.0, 0.0, -1.12720060348511, 0.766738653182983, 374.446929931641, 254.704391479492, 0.618285179138184, -0.0964492484927177, 0.0363219939172268, -709.179748535156, 482.394653320312, 235.583786010742, -60.6811714172363, 22.8520317077637, -446.181396484375, -38.1776390075684, 240.156387329102, -119.742538452148, 160.247604370117, 1191.57434082031
InChI%3D1S%2FC18H21NO4%2Fc1-19-8-7-17-14-10-3-4-12%2822-2%2915%2814%2923-16%2817%2911%2820%295-6-18%2817%2C21%2913%2819%299-10%2Fh3-4%2C13%2C16%2C21H%2C5-9H2%2C1-2H3%2Ft13-%2C16%2B%2C17%2B%2C18-%2Fm1%2Fs1, 441.623809814453, 0.209600135684013, 405.475769042969, 51.3868293762207, 29.7273464202881, 10.9750452041626, 3.0, 0.18250560760498, 4.81712341308594, 0.114208608865738, 49.9906539916992, 0.247296765446663, 0.752703249454498, 1.0, 1.05608880519867, -0.456482499837875, 1.38940703868866, 133.59375, 406.622589111328, 0.81749439239502, -0.0575154945254326, 0.0376071892678738, -246.599304199219, 750.580383300781, 72.1695251464844, -31.0708103179932, 20.3160190582275, -133.21696472168, -16.7849597930908, 98.5925140380859, 273.028839111328, 219.664169311523, 997.1796875
InChI%3D1S%2FC21H30NO4.BrH%2Fc1-3-4-10-22%282%2917-11-15%2812-18%2822%2920-19%2817%2926-20%2925-21%2824%2916%2813-23%2914-8-6-5-7-9-14%3B%2Fh5-9%2C15-20%2C23H%2C3-4%2C10-13H2%2C1-2H3%3B1H%2Fq%2B1%3B%2Fp-1%2Ft15-%2C16-%2C17-%2C18%3F%2C19%3F%2C20%2B%2C22%3F%3B%2Fm1.%2Fs1, , , , , 40.2262115478516, , 4.0, , , , 64.3217926025391, , , 1.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC12H14N2O2%2Fc1-2-12%289-6-4-3-5-7-9%2910%2815%2913-8-14-11%2812%2916%2Fh3-7H%2C2%2C8H2%2C1H3%2C%28H%2C13%2C15%29%28H%2C14%2C16%29, 322.165100097656, 0.217442318797112, 204.300216674805, 49.536506652832, 17.9448986053467, 10.2152128219604, 4.0, 0.270162791013718, 4.33475732803345, 0.13725620508194, 34.2591018676758, 0.34333524107933, 0.656664729118347, 2.0, 3.2884087562561, -0.548199415206909, 1.04848909378052, 151.555206298828, 289.865264892578, 0.729837238788605, -0.059795193374157, 0.0524254851043224, -241.986450195312, 462.824523925781, 66.8995742797852, -26.3948230743408, 23.1416835784912, -106.817771911621, -11.6512145996094, 119.255378723145, 138.31005859375, 127.952461242676, 704.810974121094
InChI%3D1S%2FC20H25NO2%2Fc1-3-21%284-2%2915-16-23-20%2822%2919%2817-11-7-5-8-12-17%2918-13-9-6-10-14-18%2Fh5-14%2C19H%2C3-4%2C15-16H2%2C1-2H3, 581.316711425781, 0.189417898654938, 488.025970458984, 39.3214378356934, 32.1841735839844, 14.9546175003052, 3.0, 0.0588676482439041, 0.712061643600464, 0.165203481912613, 54.5738258361816, 0.227292209863663, 0.77270781993866, 0.0, 0.654623746871948, -0.37625989317894, 1.27914178371429, 140.39338684082, 477.284606933594, 0.941132366657257, -0.0244632493704557, 0.0391968414187431, -232.407455444336, 790.097717285156, 86.7179107666016, -15.1104106903076, 24.2110252380371, -143.552963256836, -9.3333683013916, 36.3612518310547, 336.891204833984, 294.808197021484, 1022.50518798828
InChI%3D1S%2FC30H50O%2Fc1-8-22%2819%282%293%2910-9-20%284%2924-13-14-26-23-11-12-25-21%285%2928%2831%2916-18-30%2825%2C7%2927%2823%2915-17-29%2824%2C26%296%2Fh8%2C11%2C19-21%2C24-28%2C31H%2C9-10%2C12-18H2%2C1-7H3%2Ft20-%2C21%3F%2C24-%2C25%3F%2C26%2B%2C27%2B%2C28%2B%2C29%3F%2C30%2B%2Fm1%2Fs1, 750.232788085938, 0.232634872198105, 913.213684082031, 39.8386611938477, 54.6603507995605, 17.9256954193115, 1.0, 0.0568039901554585, 7.52620077133179, 0.124643310904503, 86.941650390625, 0.143826112151146, 0.856173872947693, 1.0, 1.59927189350128, -0.242471113801003, 1.44339191913605, 114.401519775391, 681.014038085938, 0.943195998668671, -0.0217526499181986, 0.0283326935023069, -192.865295410156, 1148.09631347656, 90.9967498779297, -17.302396774292, 22.5362663269043, -153.408050537109, -13.7625951766968, 45.1827774047852, 566.612487792969, 541.689147949219, 1340.96166992188
InChI%3D1S%2FC6H6Cl2N2O4S2%2Fc7-4-1-3%2815%289%2C11%2912%292-5%286%284%298%2916%2810%2C13%2914%2Fh1-2H%2C%28H2%2C9%2C11%2C12%29%28H2%2C10%2C13%2C14%29, 272.238342285156, 0.143478095531464, 100.412719726562, 69.3238525390625, 19.0312423706055, 8.05876159667969, 6.0, 0.393723994493484, 2.20163083076477, 0.153425738215446, 30.1287574768066, 0.682112216949463, 0.317887783050537, 2.0, 0.0616961494088173, -1.0685943365097, 0.498001784086227, 306.291351318359, 142.742324829102, 0.606275975704193, -0.11441670358181, 0.0399678237736225, -479.834869384766, 223.619567871094, 137.535140991211, -51.376953125, 17.9468975067139, -215.462020874023, -23.0699825286865, 176.795333862305, -163.549041748047, 64.0961074829102, 703.454406738281
InChI%3D1S%2FC18H19F3N2S%2Fc1-22%282%2910-5-11-23-14-6-3-4-7-16%2814%2924-17-9-8-13%2812-15%2817%2923%2918%2819%2C20%2921%2Fh3-4%2C6-9%2C12H%2C5%2C10-11H2%2C1-2H3, 580.230590820312, 0.202403798699379, 307.822296142578, 42.2065010070801, 30.6199321746826, 9.66344356536865, 2.0, 0.00849614106118679, 0.393444746732712, 0.273095190525055, 51.1200675964355, 0.410913705825806, 0.589086294174194, 0.0, 0.103061705827713, -0.626988232135773, 0.898850917816162, 240.467742919922, 344.734771728516, 0.991503834724426, -0.0439053289592266, 0.0282175652682781, -366.915100097656, 526.009826660156, 140.72233581543, -25.693510055542, 16.5129909515381, -214.719650268555, -15.035906791687, 4.97196292877197, 104.267036437988, 201.739669799805, 892.924926757812
InChI%3D1S%2FC18H22N2O2S%2Fc1-14%2812-19%282%293%2913-20-15-8-4-6-10-17%2815%2923%2821%2C22%2918-11-7-5-9-16%2818%2920%2Fh4-11%2C14H%2C12-13H2%2C1-3H3, 518.332763671875, 0.20568610727787, 344.330169677734, 38.8556137084961, 34.4865531921387, 10.9666080474854, 4.0, 0.110739916563034, 0.648201286792755, 0.13978935778141, 53.0534477233887, 0.324450999498367, 0.675549030303955, 0.0, 0.0, -0.486751854419708, 1.01348042488098, 189.116287231445, 393.7646484375, 0.889260113239288, -0.0343828722834587, 0.032278448343277, -283.718383789062, 590.738403320312, 110.232284545898, -20.0411224365234, 18.8144912719727, -165.3740234375, -11.6815872192383, 64.5481872558594, 204.648345947266, 229.51789855957, 874.456787109375
InChI%3D1S%2FC20H34O5%2Fc1-2-3-6-9-15%2821%2912-13-17-16%2818%2822%2914-19%2817%2923%2910-7-4-5-8-11-20%2824%2925%2Fh4%2C7%2C12-13%2C15-19%2C21-23H%2C2-3%2C5-6%2C8-11%2C14H2%2C1H3%2C%28H%2C24%2C25%29%2Fb7-4-%2C13-12%2B%2Ft15-%2C16%2B%2C17%3F%2C18-%2C19%3F%2Fm0%2Fs1, 535.543823242188, 0.16063503921032, 1008.02850341797, 78.0156173706055, 38.1270370483398, 23.2165279388428, 5.0, 0.262301176786423, 3.2846372127533, 0.106059953570366, 61.8809623718262, 0.216345176100731, 0.783654808998108, 4.0, 0.416930317878723, -0.528035819530487, 1.91267418861389, 157.059112548828, 568.90625, 0.737698793411255, -0.0634126737713814, 0.0440519824624062, -383.335723876953, 1388.53527832031, 114.019470214844, -46.0354042053223, 31.9802150726318, -278.288452148438, -33.420108795166, 190.421569824219, 411.84716796875, 413.006256103516, 1771.87097167969
InChI%3D1S%2FC20H28O2%2Fc1-18-9-6-14%2821%2912-13%2818%294-5-15-16%2818%297-10-19%282%2917%2815%298-11-20%2819%2C3%2922%2Fh6%2C9%2C12%2C15-17%2C22H%2C4-5%2C7-8%2C10-11H2%2C1-3H3%2Ft15%3F%2C16-%2C17-%2C18%3F%2C19%3F%2C20-%2Fm0%2Fs1, 430.837249755859, 0.296817779541016, 274.551666259766, 39.8223609924316, 31.5677967071533, 9.12186336517334, 2.0, 0.165037170052528, 5.04646110534668, 0.160652205348015, 55.4742050170898, 0.213780403137207, 0.786219596862793, 1.0, 3.1488049030304, -0.280385702848434, 1.03117370605469, 110.309776306152, 405.685974121094, 0.834962844848633, -0.0429154448211193, 0.0342603102326393, -144.677825927734, 532.081237792969, 56.919376373291, -22.1441860198975, 17.6781749725342, -74.6531448364258, -11.426305770874, 85.1584777832031, 295.376190185547, 209.332229614258, 676.759094238281
InChI%3D1S%2FC22H30O4%2Fc1-20-9-5-15%2823%2913-14%2820%293-4-16-17%2820%296-10-21%282%2918%2816%297-11-22%2821%2C26%2912-8-19%2824%2925%2Fh3-4%2C13%2C16-18%2C26H%2C5-12H2%2C1-2H3%2C%28H%2C24%2C25%29%2Ft16%3F%2C17-%2C18-%2C20-%2C21-%2C22%2B%2Fm0%2Fs1, 435.336639404297, 0.207597747445107, 468.225555419922, 59.4221611022949, 34.7122116088867, 13.0651559829712, 4.0, 0.2618268430233, 1.02871382236481, 0.138004899024963, 61.9317893981934, 0.281542301177979, 0.718457698822021, 2.0, 0.36456573009491, -0.527549982070923, 1.346235871315, 166.039199829102, 423.70947265625, 0.738173186779022, -0.0631936863064766, 0.0375647619366646, -311.121887207031, 793.940856933594, 97.9213943481445, -37.2683944702148, 22.1537685394287, -183.48371887207, -21.9789848327637, 154.412033081055, 257.670288085938, 249.882110595703, 1105.06274414062
InChI%3D1S%2FC15H13NO2S%2Fc1-16-11-4-2-3-5-13%2811%2919-14-7-6-10%288-12%2814%2916%299-15%2817%2918%2Fh2-8H%2C9H2%2C1H3%2C%28H%2C17%2C18%29, 392.617889404297, 0.250777900218964, 184.741683959961, 49.8636779785156, 19.4296913146973, 8.58764934539795, 3.0, 0.206716746091843, 8.07745552062988, 0.19929426908493, 40.6723098754883, 0.429055631160736, 0.570944368839264, 1.0, 0.714499115943909, -0.566762506961823, 0.754190921783447, 212.351531982422, 282.576202392578, 0.79328328371048, -0.0656911283731461, 0.0350582860410213, -280.506469726562, 373.27001953125, 105.098663330078, -32.5123596191406, 17.351318359375, -138.830444335938, -16.0912685394287, 102.309852600098, 70.2246856689453, 139.85481262207, 653.776489257812
InChI%3D1S%2FC14H11ClN2O4S%2Fc15-11-6-5-8%287-12%2811%2922%2816%2C20%2921%2914%2819%2910-4-2-1-3-9%2810%2913%2818%2917-14%2Fh1-7%2C19H%2C%28H%2C17%2C18%29%28H2%2C16%2C20%2C21%29, 379.541107177734, 0.177537098526955, 398.828186035156, 99.4452896118164, 19.58127784729, 23.4363250732422, 6.0, 0.412885338068008, 3.71620059013367, 0.118040502071381, 42.4627227783203, 0.531114280223846, 0.468885689973831, 3.0, 3.16841578483582, -1.08102333545685, 0.954364061355591, 343.339599609375, 303.11181640625, 0.587114691734314, -0.0977513268589973, 0.0560812577605247, -698.8291015625, 616.950012207031, 221.952362060547, -63.1914825439453, 36.2538070678711, -451.759033203125, -40.8502235412598, 266.910308837891, -40.2277679443359, 195.947067260742, 1315.77905273438
InChI%3D1S%2FC17H13ClN4%2Fc1-11-20-21-16-10-19-17%2812-5-3-2-4-6-12%2914-9-13%2818%297-8-15%2814%2922%2811%2916%2Fh2-9H%2C10H2%2C1H3, 523.822326660156, 0.193154215812683, 251.445358276367, 44.5099105834961, 20.7781047821045, 10.8648710250854, 4.0, 0.0233383513987064, 2.41776585578918, 0.105721399188042, 46.501895904541, 0.388178616762161, 0.611821413040161, 1.0, 2.61474919319153, -0.554588377475739, 0.874105513095856, 208.195571899414, 328.144073486328, 0.976661622524261, -0.0452184863388538, 0.0377698093652725, -297.447723388672, 468.817413330078, 111.663536071777, -24.2524662017822, 20.2574462890625, -159.533004760742, -13.0075588226318, 12.5172834396362, 119.94849395752, 175.996673583984, 766.26513671875
InChI%3D1S%2FC21H23ClFN3O%2Fc1-3-25%284-2%2911-12-26-19-10-9-15%2822%2913-17%2819%2921%2824-14-20%2826%2927%2916-7-5-6-8-18%2816%2923%2Fh5-10%2C13H%2C3-4%2C11-12%2C14H2%2C1-2H3, 590.611145019531, 0.166635647416115, 536.560974121094, 52.4840621948242, 33.0047607421875, 16.2432041168213, 4.0, 0.11398857831955, 0.441704243421555, 0.126077726483345, 59.1352386474609, 0.333946257829666, 0.666053771972656, 0.0, 2.3234748840332, -0.605426967144012, 1.20752036571503, 222.607040405273, 443.988372802734, 0.88601142168045, -0.0421794876456261, 0.0365550220012665, -403.574829101562, 804.927551269531, 148.388824462891, -28.1166515350342, 24.36741065979, -269.021118164062, -18.7424297332764, 75.984260559082, 221.381332397461, 295.960601806641, 1208.50231933594
InChI%3D1S%2FC10H16N6S%2Fc1-8-9%2816-7-15-8%295-17-4-3-13-10%2812-2%2914-6-11%2Fh7H%2C3-5H2%2C1-2H3%2C%28H%2C15%2C16%29%28H2%2C12%2C13%2C14%29, 380.280181884766, 0.172813162207603, 298.995025634766, 51.2034683227539, 28.764139175415, 11.0335178375244, 6.0, 0.214230462908745, 1.22154426574707, 0.121881604194641, 40.4358596801758, 0.264856427907944, 0.735143542289734, 4.0, 2.10432362556458, -0.45992323756218, 1.27657687664032, 128.179626464844, 355.779266357422, 0.785769522190094, -0.0586930103600025, 0.0471082553267479, -222.583953857422, 617.810791015625, 62.0336761474609, -28.4050064086914, 22.7984600067139, -107.721488952637, -13.7468557357788, 103.678741455078, 227.599655151367, 172.182556152344, 840.394714355469
InChI%3D1S%2FC18H20O2%2Fc1-3-17%2813-5-9-15%2819%2910-6-13%2918%284-2%2914-7-11-16%2820%2912-8-14%2Fh5-12%2C19-20H%2C3-4H2%2C1-2H3, 439.370208740234, 0.266177982091904, 289.360748291016, 54.4940147399902, 21.8641395568848, 13.787314414978, 0.0, 0.208236590027809, 9.74845409393311, 0.160849094390869, 46.6198616027832, 0.306002497673035, 0.693997502326965, 2.0, 3.48714518547058, -0.414320349693298, 0.939656734466553, 169.808792114258, 385.117370605469, 0.791763424873352, -0.053428191691637, 0.0447722896933556, -229.917205810547, 521.440063476562, 94.2313385009766, -29.6487007141113, 24.8453140258789, -127.587066650391, -16.4528388977051, 115.555931091309, 215.30859375, 213.711700439453, 751.357299804688
InChI%3D1S%2FC13H13N3O6S%2Fc1-6%2817%2922-4-7-5-23-12-9%2815-8%2818%292-3-14%2911%2819%2916%2812%2910%287%2913%2820%2921%2Fh9%2C12H%2C2%2C4-5H2%2C1H3%2C%28H%2C15%2C18%29%28H%2C20%2C21%29%2Ft9-%2C12-%2Fm1%2Fs1, 305.033447265625, 0.131851851940155, 486.938995361328, 97.7802047729492, 25.2416915893555, 15.3177881240845, 9.0, 0.485183656215668, 4.31448459625244, 0.114504747092724, 42.5603103637695, 0.473967164754868, 0.52603280544281, 2.0, 0.0432122386991978, -1.24974000453949, 1.38702487945557, 280.829956054688, 311.679351806641, 0.514816343784332, -0.121395237743855, 0.0436320640146732, -740.482543945312, 821.825134277344, 166.394348144531, -71.9278030395508, 25.8524036407471, -438.742767333984, -42.6178932189941, 287.475830078125, 30.8493919372559, 184.672897338867, 1562.3076171875
InChI%3D1S%2FC21H27N5O9S2%2Fc1-9%282%2933-21%2830%2935-10%283%2934-19%2829%2915-11%286-31-4%297-36-18-14%2817%2828%2926%2815%2918%2924-16%2827%2913%2825-32-5%2912-8-37-20%2822%2923-12%2Fh8-10%2C14%2C18H%2C6-7H2%2C1-5H3%2C%28H2%2C22%2C23%29%28H%2C24%2C27%29%2Fb25-13%2B%2Ft10%3F%2C14-%2C18-%2Fm1%2Fs1, 576.296875, 0.0946070328354836, 1547.87963867188, 90.5048065185547, 52.677001953125, 24.856409072876, 12.0, 0.253522336483002, 1.64621782302856, 0.101797617971897, 74.8149948120117, 0.352492123842239, 0.647507905960083, 3.0, 0.438591480255127, -1.41378247737885, 2.59703779220581, 272.131530761719, 499.890106201172, 0.746477663516998, -0.0755267515778542, 0.0417041666805744, -1091.470703125, 2004.96936035156, 210.091430664062, -58.3082885742188, 32.1965179443359, -842.638977050781, -45.0152587890625, 195.724731445312, 227.758560180664, 385.925964355469, 3096.43994140625
InChI%3D1S%2FC25H32O8.Na%2Fc1-23-9-7-15%2826%2911-14%2823%293-4-16-17-8-10-25%2832%2C24%2817%2C2%2912-18%2827%2922%2816%2923%2919%2828%2913-33-21%2831%296-5-20%2829%2930%3B%2Fh7%2C9%2C11%2C16-18%2C22%2C27%2C32H%2C3-6%2C8%2C10%2C12-13H2%2C1-2H3%2C%28H%2C29%2C30%29%3B%2Fq%3B%2B1%2Fp-1%2Ft16%3F%2C17-%2C18-%2C22%2B%2C23-%2C24-%2C25-%3B%2Fm0.%2Fs1, , , , , 40.5954170227051, , 8.0, , , , 94.6865844726562, , , 2.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC27H44O3%2Fc1-18%288-6-14-26%283%2C4%2930%2923-12-13-24-20%289-7-15-27%2823%2C24%295%2910-11-21-16-22%2828%2917-25%2829%2919%2821%292%2Fh10-11%2C18%2C22-25%2C28-30H%2C2%2C6-9%2C12-17H2%2C1%2C3-5H3%2Fb20-10%2B%2C21-11%2B%2Ft18-%2C22-%2C23-%2C24%2B%2C25%2B%2C27%3F%2Fm1%2Fs1, 765.64013671875, 0.18114010989666, 1358.61108398438, 71.5587463378906, 48.1011085510254, 29.6199054718018, 3.0, 0.150794297456741, 5.73643493652344, 0.0973062813282013, 79.264892578125, 0.227737948298454, 0.772262036800385, 3.0, 1.31309473514557, -0.492881208658218, 1.67136597633362, 205.327545166016, 696.268127441406, 0.849205732345581, -0.0429305359721184, 0.0364384651184082, -444.379547119141, 1506.89624023438, 185.122421264648, -38.705982208252, 32.8527603149414, -400.650665283203, -34.897144317627, 135.955474853516, 490.940551757812, 627.752319335938, 1951.27587890625
InChI%3D1S%2FC18H36N4O11%2Fc19-4-1-5%2820%2916%2833-18-13%2828%298%2821%2910%2825%296%282-23%2931-18%2914%2829%2915%284%2932-17-9%2822%2912%2827%2911%2826%297%283-24%2930-17%2Fh4-18%2C23-29H%2C1-3%2C19-22H2%2Ft4-%2C5%2B%2C6%3F%2C7%2B%2C8-%2C9%3F%2C10%2B%2C11%2B%2C12%2B%2C13%2B%2C14-%2C15%3F%2C16%3F%2C17%2B%2C18%3F%2Fm0%2Fs1, 375.603912353516, 0.0727579519152641, 2011.41687011719, 142.820983886719, 44.379451751709, 42.513126373291, 15.0, 0.48865482211113, 0.868194758892059, 0.0389614328742027, 68.9065475463867, 0.309790909290314, 0.690209090709686, 11.0, 0.592991828918457, -1.67323982715607, 3.72795128822327, 227.554061889648, 506.986755371094, 0.511345207691193, -0.115642093122005, 0.0787936449050903, -1229.06298828125, 2738.33251953125, 167.147735595703, -84.9438400268555, 57.8771476745605, -902.796936035156, -62.3947143554688, 358.936889648438, 279.432708740234, 372.402465820312, 3967.39526367188
InChI%3D1S%2FC18H27NO2%2Fc1-3-19%284-2%2914-15-21-17%2820%2918%2812-8-9-13-18%2916-10-6-5-7-11-16%2Fh5-7%2C10-11H%2C3-4%2C8-9%2C12-15H2%2C1-2H3, 598.750061035156, 0.209426149725914, 494.652130126953, 35.7330551147461, 34.3705902099609, 14.7683601379395, 3.0, 0.0613868907094002, 0.500994384288788, 0.181746244430542, 52.3874092102051, 0.188234657049179, 0.811765313148499, 0.0, 1.80615305900574, -0.281871408224106, 1.21557545661926, 120.076652526855, 517.832702636719, 0.93861311674118, -0.019723592326045, 0.0362922847270966, -179.808410644531, 775.427001953125, 76.5980224609375, -12.5818643569946, 23.1511898040771, -114.701469421387, -8.02608871459961, 39.1592750549316, 397.756042480469, 330.330322265625, 955.235412597656
InChI%3D1S%2FC6H9N3O2%2Fc7-5%286%2810%2911%291-4-2-8-3-9-4%2Fh2-3%2C5H%2C1%2C7H2%2C%28H%2C8%2C9%29%28H%2C10%2C11%29%2Ft5-%2Fm0%2Fs1, 219.355941772461, 0.216142043471336, 135.664825439453, 53.9571495056152, 15.8296909332275, 7.86044216156006, 5.0, 0.385586768388748, 5.22600269317627, 0.180545479059219, 24.1323089599609, 0.30352845788002, 0.696471512317657, 4.0, 1.02202415466309, -0.463858634233475, 1.06436252593994, 108.364814758301, 248.652145385742, 0.614413261413574, -0.0894639566540718, 0.0616693384945393, -165.605392456055, 379.995483398438, 38.6880760192871, -31.940149307251, 22.0170001983643, -59.1239356994629, -11.4031753540039, 137.661010742188, 140.287338256836, 88.7730331420898, 545.600891113281
InChI%3D1S%2FC2H5NO2%2Fc1-2%284%293-5%2Fh5H%2C1H3%2C%28H%2C3%2C4%29, 129.190856933594, 0.476439028978348, 34.3823699951172, 50.7059783935547, 5.46603488922119, 5.66361665725708, 1.0, 0.549570024013519, 16.0786037445068, 0.34027972817421, 9.55796527862549, 0.425479978322983, 0.574519991874695, 2.0, 11.7431879043579, -0.309528559446335, 0.417952328920364, 122.034790039062, 164.781967163086, 0.450429975986481, -0.107941798865795, 0.0688469633460045, -88.7779769897461, 119.875732421875, 35.0016212463379, -30.9595165252686, 19.7464637756348, -25.4630107879639, -8.8797082901001, 157.625900268555, 42.7471771240234, 47.2622299194336, 208.653701782227
InChI%3D1S%2FC11H15Cl2N5%2Fc1-6%282%2916-10%2814%2918-11%2815%2917-7-3-4-8%2812%299%2813%295-7%2Fh3-6H%2C1-2H3%2C%28H5%2C14%2C15%2C16%2C17%2C18%29, 474.635986328125, 0.163188695907593, 271.062347412109, 62.1746406555176, 19.2181053161621, 11.0255584716797, 5.0, 0.155174151062965, 5.46476745605469, 0.11097027361393, 39.2218933105469, 0.496855020523071, 0.503144979476929, 5.0, 1.77734017372131, -0.848044812679291, 0.858780741691589, 279.140686035156, 282.674499511719, 0.844825863838196, -0.0757362172007561, 0.0349312126636505, -476.444458007812, 482.476043701172, 156.825469970703, -42.5497550964355, 19.624885559082, -267.673706054688, -23.9050979614258, 87.17919921875, 3.53380084037781, 158.810821533203, 958.920471191406
InChI%3D1S%2FC21H26O3%2Fc1-14%288-7-9-15%282%2912-21%2822%2923%2910-11-19-16%283%2913-20%2824-6%2918%285%2917%2819%294%2Fh7-13H%2C1-6H3%2C%28H%2C22%2C23%29, 637.022521972656, 0.209605827927589, 689.006225585938, 57.0205421447754, 31.2973823547363, 20.0254096984863, 2.0, 0.141968324780464, 3.63532567024231, 0.170624285936356, 56.7026176452637, 0.247879698872566, 0.752120316028595, 1.0, 0.670737981796265, -0.411977827548981, 1.25002932548523, 184.031616210938, 558.391479492188, 0.858031690120697, -0.0404722057282925, 0.0363310910761356, -305.861846923828, 928.050598144531, 136.629318237305, -30.0474987030029, 26.9730415344238, -227.078903198242, -22.3079586029053, 105.400566101074, 374.35986328125, 414.562744140625, 1233.91247558594
InChI%3D1S%2FC6H13NO2%2Fc1-4%282%293-5%287%296%288%299%2Fh4-5H%2C3%2C7H2%2C1-2H3%2C%28H%2C8%2C9%29%2Ft5-%2Fm0%2Fs1, 228.96061706543, 0.297510981559753, 80.4789962768555, 35.8650665283203, 14.5096912384033, 3.88059377670288, 3.0, 0.279091209173203, 9.17601490020752, 0.248469650745392, 21.9323081970215, 0.28138142824173, 0.71861857175827, 2.0, 0.79703164100647, -0.312405467033386, 0.797850728034973, 89.3667373657227, 228.23323059082, 0.72090882062912, -0.0744539499282837, 0.0384713374078274, -99.219970703125, 253.397369384766, 28.3828716278076, -23.6465721130371, 12.2184953689575, -31.5122604370117, -7.51015043258667, 88.6393585205078, 138.866500854492, 72.4868698120117, 352.617340087891
InChI%3D1S%2FC18H23NO3%2Fc1-13%282-3-14-4-7-16%2820%298-5-14%2919-11-10-15-6-9-17%2821%2918%2822%2912-15%2Fh4-9%2C12-13%2C19-22H%2C2-3%2C10-11H2%2C1H3, 447.375152587891, 0.190341860055923, 476.902679443359, 70.047004699707, 25.8037605285645, 18.3098316192627, 1.0, 0.263516455888748, 6.65122365951538, 0.115085281431675, 50.5222396850586, 0.317405730485916, 0.682594299316406, 4.0, 2.49500370025635, -0.600985825061798, 1.29244518280029, 192.807342529297, 414.640258789062, 0.736483514308929, -0.0656925216317177, 0.0496211349964142, -365.067413330078, 785.092712402344, 117.120361328125, -39.9047622680664, 30.1422386169434, -221.759323120117, -24.2400531768799, 160.072448730469, 221.832916259766, 251.87223815918, 1150.16015625
InChI%3D1S%2FC15H24N2O4S%2Fc1-5-17%286-2%2910-9-16-15%2818%2913-11-12%2822%284%2C19%2920%297-8-14%2813%2921-3%2Fh7-8%2C11H%2C5-6%2C9-10H2%2C1-4H3%2C%28H%2C16%2C18%29, 419.761047363281, 0.181751325726509, 481.829467773438, 59.0675582885742, 37.9289665222168, 15.1664543151855, 5.0, 0.281140297651291, 2.0083155632019, 0.114655189216137, 50.7110328674316, 0.261749058961868, 0.738250970840454, 1.0, 4.76337337493896, -0.501023948192596, 1.41311454772949, 152.842132568359, 431.084106445312, 0.718859732151031, -0.0566755197942257, 0.0444803349673748, -292.56103515625, 825.154663085938, 89.24853515625, -33.0943222045898, 25.9732360839844, -170.834060668945, -19.3246440887451, 164.165191650391, 278.241973876953, 251.721328735352, 1117.71569824219
InChI%3D1S%2FC27H36N2O4%2Fc1-4-33-25-17-20%2812-13-22%2825%2927%2831%2932%2918-26%2830%2928-23%2816-19%282%293%2921-10-6-7-11-24%2821%2929-14-8-5-9-15-29%2Fh6-7%2C10-13%2C17%2C19%2C23H%2C4-5%2C8-9%2C14-16%2C18H2%2C1-3H3%2C%28H%2C28%2C30%29%28H%2C31%2C32%29, 618.175415039062, 0.135332614183426, 1077.62573242188, 66.3539428710938, 45.5294532775879, 20.5709991455078, 5.0, 0.186910390853882, 4.03140878677368, 0.114024557173252, 76.9325485229492, 0.274972766637802, 0.72502726316452, 2.0, 0.989713549613953, -0.707060635089874, 1.86432373523712, 209.056167602539, 551.223388671875, 0.813089609146118, -0.0516872890293598, 0.0355884246528149, -537.563720703125, 1417.4072265625, 158.941131591797, -39.2967910766602, 27.0571517944336, -408.69873046875, -29.8765468597412, 142.104141235352, 342.167236328125, 419.083862304688, 1954.97094726562
InChI%3D1S%2FC19H23N5O3%2Fc1-10-11%285-6-13-16%2810%2918%2820%2924-19%2821%2923-13%299-22-12-7-14%2825-2%2917%2827-4%2915%288-12%2926-3%2Fh5-8%2C22H%2C9H2%2C1-4H3%2C%28H4%2C20%2C21%2C23%2C24%29, 640.718017578125, 0.135139957070351, 1135.17614746094, 82.1201095581055, 32.8717613220215, 34.5386924743652, 5.0, 0.155106902122498, 1.68185245990753, 0.0740115195512772, 56.6822395324707, 0.228675156831741, 0.771324813365936, 5.0, 2.8881733417511, -0.585213780403137, 1.97393524646759, 173.414001464844, 584.928100585938, 0.844893097877502, -0.0482303537428379, 0.0600586459040642, -443.792297363281, 1496.91821289062, 131.50715637207, -36.5751113891602, 45.5450019836426, -336.54638671875, -27.7364463806152, 117.624099731445, 411.514129638672, 443.575653076172, 1940.71057128906
InChI%3D1S%2FC39H69NO14.C18H36O2%2Fc1-15-27-39%2811%2C47%2932%2843%2921%284%2929%2842%2919%282%2917-37%289%2C46%2934%2854-36-31%2851-25%288%2941%2926%2840%2812%2913%2916-20%283%2949-36%2922%285%2930%2823%286%2935%2845%2952-27%2953-28-18-38%2810%2C48-14%2933%2844%2924%287%2950-28%3B1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18%2819%2920%2Fh19-24%2C26-28%2C30-34%2C36%2C43-44%2C46-47H%2C15-18H2%2C1-14H3%3B2-17H2%2C1H3%2C%28H%2C19%2C20%29%2Ft19-%2C20-%2C21%2B%2C22%2B%2C23-%2C24%2B%2C26%2B%2C27-%2C28%2B%2C30%2B%2C31%3F%2C32-%2C33%2B%2C34-%2C36%2B%2C37-%2C38-%2C39-%3B%2Fm1.%2Fs1, , , , , 134.0107421875, , 17.0, , , , 184.265258789062, , , 5.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC15H20N2O2%2Fc18-14-16-12-15%2819-14%297-10-17%2811-8-15%299-6-13-4-2-1-3-5-13%2Fh1-5H%2C6-12H2%2C%28H%2C16%2C18%29, 455.979187011719, 0.210305228829384, 403.025543212891, 65.5047225952148, 27.0801391601562, 20.2457008361816, 4.0, 0.259593039751053, 8.74431133270264, 0.180152520537376, 43.5398597717285, 0.313825070858002, 0.686174929141998, 1.0, 3.42199444770813, -0.486000001430511, 1.06263339519501, 193.268997192383, 422.580444335938, 0.740406930446625, -0.0529841966927052, 0.0533806346356869, -299.302825927734, 654.422180175781, 119.024604797363, -32.6302871704102, 32.8744354248047, -184.325469970703, -20.095344543457, 159.870239257812, 229.311447143555, 260.245910644531, 953.725036621094
InChI%3D1S%2FC22H24N2O2%2Fc1-17-7-9-18%2810-8-17%2920%2813-16-24-14-2-3-15-24%2921-6-4-5-19%2823-21%2911-12-22%2825%2926%2Fh4-13H%2C2-3%2C14-16H2%2C1H3%2C%28H%2C25%2C26%29, 587.120300292969, 0.185517400503159, 622.337158203125, 59.1211051940918, 30.4949684143066, 19.2998714447021, 4.0, 0.17091204226017, 6.73095607757568, 0.160217344760895, 58.5270309448242, 0.29838702082634, 0.701612949371338, 1.0, 1.48135411739349, -0.527782678604126, 1.24100291728973, 211.303359985352, 496.848602294922, 0.829087972640991, -0.0450005792081356, 0.0384858846664429, -373.750366210938, 878.818664550781, 149.634902954102, -31.8672485351562, 27.2538566589355, -264.672058105469, -22.5668544769287, 121.031700134277, 285.545227050781, 351.844329833984, 1252.56896972656
InChI%3D1S%2FC9H7Cl2N5%2Fc10-5-3-1-2-4%286%285%2911%297-8%2812%2914-9%2813%2916-15-7%2Fh1-3H%2C%28H4%2C12%2C13%2C14%2C16%29, 427.735900878906, 0.186427682638168, 230.547790527344, 68.8570251464844, 12.8652772903442, 15.9029483795166, 5.0, 0.146258816123009, 2.46534609794617, 0.112537547945976, 33.0347213745117, 0.454343765974045, 0.545656263828278, 5.0, 4.34428405761719, -0.764764070510864, 0.91846376657486, 227.632369995117, 273.381164550781, 0.85374116897583, -0.0740807726979256, 0.0633546784520149, -383.157135009766, 460.162780761719, 114.046905517578, -37.1154708862305, 31.7415542602539, -191.966918945312, -18.5953540802002, 73.2776489257812, 45.7487869262695, 136.967666625977, 843.319946289062
InChI%3D1S%2FC22H28N2O%2Fc1-2-22%2825%2924%2820-11-7-4-8-12-20%2921-14-17-23%2818-15-21%2916-13-19-9-5-3-6-10-19%2Fh3-12%2C21H%2C2%2C13-18H2%2C1H3, 688.347961425781, 0.197339594364166, 559.29296875, 45.2005157470703, 35.5277976989746, 17.3189678192139, 3.0, 0.0553908757865429, 1.13917768001556, 0.135079562664032, 60.392204284668, 0.312689870595932, 0.687310099601746, 0.0, 0.229395791888237, -0.479168951511383, 1.05324053764343, 227.860855102539, 500.851104736328, 0.944609105587006, -0.0294134970754385, 0.0326144620776176, -349.176147460938, 767.508972167969, 166.044921875, -21.4339656829834, 23.7665481567383, -254.448822021484, -15.6191873550415, 40.3639907836914, 272.990234375, 364.976165771484, 1116.68518066406
InChI%3D1S%2FC14H19N3O%2Fc1-3-17%284-2%2911-10-13-15-14%2816-18-13%2912-8-6-5-7-9-12%2Fh5-9H%2C3-4%2C10-11H2%2C1-2H3, 487.427154541016, 0.208290293812752, 290.834930419922, 36.4914054870605, 29.0397605895996, 9.78962707519531, 2.0, 0.0671727657318115, 0.0, 0.107610374689102, 44.078239440918, 0.268307387828827, 0.731692612171173, 2.0, 1.5378429889679, -0.39060115814209, 1.06519603729248, 140.197784423828, 382.328948974609, 0.932827234268188, -0.0339814908802509, 0.035854946821928, -204.099533081055, 556.593383789062, 73.2570877075195, -17.7562370300293, 18.7351684570312, -106.647468566895, -9.27810859680176, 35.0995674133301, 242.131164550781, 199.777099609375, 760.692932128906
InChI%3D1S%2FC18H21N3O%2Fc1-19%282%2912-13-21-17-11-7-6-10-16%2817%2920%283%2915-9-5-4-8-14%2815%2918%2821%2922%2Fh4-11H%2C12-13H2%2C1-3H3, 556.90283203125, 0.20756408572197, 372.138488769531, 37.5023345947266, 29.8553466796875, 12.819167137146, 4.0, 0.0661251097917557, 1.43050444126129, 0.16169074177742, 49.7846527099609, 0.293894052505493, 0.706105947494507, 0.0, 0.457646042108536, -0.435556054115295, 1.04646122455597, 175.259475708008, 421.076110839844, 0.933874905109406, -0.0268402006477118, 0.0360477678477764, -259.737579345703, 624.042053222656, 104.513465881348, -16.005765914917, 21.4965667724609, -154.890762329102, -9.54480838775635, 39.4327545166016, 245.816619873047, 251.102661132812, 883.779602050781
InChI%3D1S%2FC22H20O13%2Fc1-4-8-5%282-6%2824%299%284%2922%2833%2934%2913%2825%2910-11%2815%288%2927%2916%2828%2912%2818%2830%2917%2810%2929%2921-20%2832%2919%2831%2914%2826%297%283-23%2935-21%2Fh2%2C7%2C14%2C19-21%2C23-24%2C26%2C28-32H%2C3H2%2C1H3%2C%28H%2C33%2C34%29%2Ft7-%2C14%3F%2C19%2B%2C20-%2C21-%2Fm1%2Fs1, 296.8427734375, 0.085577130317688, 1604.64770507812, 160.678665161133, 26.6541404724121, 44.6518707275391, 9.0, 0.615982532501221, 1.73524332046509, 0.0639094263315201, 62.481861114502, 0.415189027786255, 0.584810972213745, 9.0, 0.0120591912418604, -1.90659737586975, 2.68552136421204, 320.938201904297, 452.054748535156, 0.384017437696457, -0.133136734366417, 0.074728898704052, -1473.78625488281, 2075.88916015625, 248.082962036133, -102.913757324219, 57.7649116516113, -1139.22644042969, -79.5516128540039, 476.150177001953, 131.116577148438, 349.435150146484, 3549.67553710938
InChI%3D1S%2FC37H40N2O6.2ClH%2Fc1-38-14-12-24-19-32%2842-4%2933-21-27%2824%2928%2838%2916-22-6-9-26%2810-7-22%2944-37-35-25%2820-34%2843-5%2936%2837%2941%2913-15-39%282%2C3%2929%2835%2917-23-8-11-30%2840%2931%2818-23%2945-33%3B%3B%2Fh6-11%2C18-21%2C28-29H%2C12-17H2%2C1-5H3%2C%28H-%2C40%2C41%29%3B2%2A1H%2Ft28-%2C29%2B%3B%3B%2Fm0..%2Fs1, , , , , 59.9966926574707, , 1.0, , , , 104.49730682373, , , 1.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC15H14ClNO3%2Fc1-9-7-12%288-13%2818%2919%2917%282%2914%289%2915%2820%2910-3-5-11%2816%296-4-10%2Fh3-7H%2C8H2%2C1-2H3%2C%28H%2C18%2C19%29, 436.758209228516, 0.214615404605865, 256.523498535156, 61.0758857727051, 19.6208972930908, 9.43063068389893, 4.0, 0.221823871135712, 6.76598739624023, 0.171217128634453, 41.4211006164551, 0.472380608320236, 0.527619421482086, 1.0, 0.516916573047638, -0.729074776172638, 0.814330637454987, 265.127777099609, 296.131042480469, 0.778176128864288, -0.0788820460438728, 0.0299374219030142, -409.199645996094, 457.050262451172, 148.805313110352, -44.2732467651367, 16.8026428222656, -229.666915893555, -24.8487491607666, 124.500602722168, 31.0032577514648, 166.206161499023, 866.249877929688
InChI%3D1S%2FC24H31FO6%2Fc1-12-7-16-15-9-18%2825%2917-8-14%2827%295-6-22%2817%2C3%2921%2815%2919%2828%2910-23%2816%2C4%2924%2812%2C30%2920%2829%2911-31-13%282%2926%2Fh5-6%2C8%2C12%2C15-16%2C18-19%2C21%2C28%2C30H%2C7%2C9-11H2%2C1-4H3%2Ft12-%2C15%3F%2C16%2B%2C18%2B%2C19%2B%2C21-%2C22%2B%2C23%2B%2C24%2B%2Fm1%2Fs1, 464.697601318359, 0.150801151990891, 774.653625488281, 79.591911315918, 39.8824157714844, 19.752124786377, 6.0, 0.302249193191528, 1.15096509456635, 0.0992840379476547, 68.2795867919922, 0.328898936510086, 0.671101093292236, 2.0, 0.505820512771606, -0.85593718290329, 1.74649512767792, 219.04460144043, 446.949066162109, 0.697750806808472, -0.0749763622879982, 0.0445321500301361, -570.048767089844, 1163.15466308594, 145.882308959961, -49.933780670166, 29.6581287384033, -379.648864746094, -33.2555809020996, 201.296051025391, 227.904449462891, 297.665222167969, 1733.20336914062
InChI%3D1S%2FC14H18N2O3%2Fc1-5-7-8-10%283%2914%289-6-2%2911%2817%2915-13%2819%2916%284%2912%2814%2918%2Fh6%2C10H%2C2%2C5%2C9H2%2C1%2C3-4H3%2C%28H%2C15%2C17%2C19%29, 454.4169921875, 0.200586035847664, 362.069671630859, 50.1377296447754, 24.893726348877, 10.2858924865723, 5.0, 0.182127386331558, 3.47888970375061, 0.191038027405739, 41.2482757568359, 0.322100162506104, 0.677899837493896, 1.0, 0.612804591655731, -0.557288110256195, 1.17288219928741, 178.96159362793, 376.646911621094, 0.817872583866119, -0.0569193735718727, 0.0333199389278889, -309.634033203125, 651.663330078125, 99.4325790405273, -31.6248893737793, 18.5128421783447, -172.035293579102, -17.5710563659668, 101.191528320312, 197.685333251953, 209.26823425293, 961.297302246094
InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29, 158.2119140625, 0.382776528596878, 17.1665420532227, 55.6220359802246, 3.98441410064697, 4.29196548461914, 2.0, 0.444268971681595, 13.026743888855, 0.354477733373642, 10.8175859451294, 0.75333571434021, 0.246664300560951, 1.0, 8.27170276641846, -0.646868526935577, 0.211803808808327, 214.468292236328, 70.2232360839844, 0.555730998516083, -0.14242148399353, 0.0529550202190876, -184.157989501953, 60.2987480163574, 61.0573043823242, -40.5461883544922, 15.0758457183838, -52.4282188415527, -11.5431566238403, 126.479614257812, -144.245056152344, 19.9919605255127, 244.456726074219
InChI%3D1S%2FC23H32O3%2Fc1-3-4-5-22%2825%2926-21-11-10-20-19-8-6-15-14-16%2824%297-9-17%2815%2918%2819%2912-13-23%2820%2C21%292%2Fh7%2C9%2C14%2C18-21%2C24H%2C3-6%2C8%2C10-13H2%2C1-2H3%2Ft18-%2C19%3F%2C20%2B%2C21%2B%2C23%2B%2Fm1%2Fs1, 613.809875488281, 0.215973630547523, 621.448303222656, 49.0893058776855, 37.8566246032715, 16.1128234863281, 2.0, 0.127133160829544, 8.80162811279297, 0.15684974193573, 64.2233734130859, 0.246884346008301, 0.753115653991699, 1.0, 0.498203992843628, -0.411969512701035, 1.25670456886292, 173.611877441406, 529.599487304688, 0.872866809368134, -0.0372236631810665, 0.0325836576521397, -289.70166015625, 883.72900390625, 122.08585357666, -26.1761054992676, 22.9131984710693, -203.721496582031, -18.4073352813721, 89.4014892578125, 355.987640380859, 372.42041015625, 1173.4306640625
InChI%3D1S%2FC26H37N5O2%2Fc1-5-11-30-17-19%2825%2832%2931%2826%2833%2927-6-2%2913-8-12-29%283%294%2914-21-20-9-7-10-22-24%2820%2918%2816-28-22%2915-23%2821%2930%2Fh5%2C7%2C9-10%2C16%2C19%2C21%2C23%2C28H%2C1%2C6%2C8%2C11-15%2C17H2%2C2-4H3%2C%28H%2C27%2C33%29%2Ft19-%2C21%3F%2C23-%2Fm1%2Fs1, 747.638427734375, 0.136971741914749, 1275.9892578125, 63.1327629089355, 47.1402435302734, 26.7400016784668, 7.0, 0.109002791345119, 4.71606683731079, 0.0900702476501465, 76.2017517089844, 0.259722262620926, 0.740277707576752, 2.0, 0.502119660377502, -0.635815262794495, 1.81224310398102, 217.933731079102, 621.169250488281, 0.890997231006622, -0.037260502576828, 0.0379778929054737, -533.514526367188, 1520.65869140625, 182.868850708008, -31.2653999328613, 31.8673648834229, -447.673645019531, -26.2348918914795, 91.4645767211914, 403.235534667969, 521.225036621094, 2054.17309570312
InChI%3D1S%2FC20H27N5O5S%2Fc1-15-14-18%2823-30-15%2919%2826%2921-11-10-16-6-8-17%289-7-16%2931%2828%2C29%2924-20%2827%2922-25-12-4-2-3-5-13-25%2Fh6-9%2C14H%2C2-5%2C10-13H2%2C1H3%2C%28H%2C21%2C26%29%28H2%2C22%2C24%2C27%29, 525.64013671875, 0.121650144457817, 877.041320800781, 62.7600402832031, 45.8794174194336, 16.5839443206787, 8.0, 0.218956664204597, 1.65601086616516, 0.0900602340698242, 68.2805862426758, 0.295111447572708, 0.704888522624969, 4.0, 0.144861474633217, -0.810697615146637, 1.93639206886292, 198.609237670898, 474.388153076172, 0.781043350696564, -0.0566393360495567, 0.0366151705384254, -545.597412109375, 1303.18676757812, 133.663497924805, -38.1181259155273, 24.6419143676758, -367.185607910156, -25.6533985137939, 147.357269287109, 275.778900146484, 319.261993408203, 1848.7841796875
InChI%3D1S%2FC19H24O3%2Fc1-18-9-7-13%2820%2911-12%2818%293-4-14-15%2818%298-10-19%282%2916%2814%295-6-17%2821%2922-19%2Fh7%2C9%2C11%2C14-16H%2C3-6%2C8%2C10H2%2C1-2H3%2Ft14%3F%2C15-%2C16-%2C18%3F%2C19%3F%2Fm0%2Fs1, 443.270080566406, 0.227415010333061, 286.315856933594, 47.0782775878906, 30.0689678192139, 7.90322637557983, 3.0, 0.200710237026215, 2.0530571937561, 0.192483067512512, 51.8490333557129, 0.315145283937454, 0.684854745864868, 0.0, 0.435839951038361, -0.428380221128464, 0.930930078029633, 174.773254394531, 379.806701660156, 0.799289762973785, -0.0591933503746986, 0.025696624070406, -237.571075439453, 516.275146484375, 96.9257431030273, -32.8274459838867, 14.2508325576782, -131.752166748047, -18.2054424285889, 111.309875488281, 205.033447265625, 210.633193969727, 753.846252441406
InChI%3D1S%2FC43H55N5O7%2Fc1-6-39%2852%2921-25-22-42%2838%2851%2955-5%2C33-27%2813-17-47%2823-25%2924-39%2926-11-8-9-12-30%2826%2945-33%2929-19-28-31%2820-32%2829%2954-4%2946%283%2935-41%2828%2915-18-48-16-10-14-40%287-2%2C34%2841%2948%2936%2849%2943%2835%2C53%2937%2844%2950%2Fh8-12%2C14%2C19-20%2C25%2C27%2C34-36%2C49%2C52-53H%2C6-7%2C13%2C15-18%2C21-24H2%2C1-5H3%2C%28H2%2C44%2C50%29%2Ft25-%2C27%3F%2C34%2B%2C35-%2C36-%2C39%2B%2C40%3F%2C41-%2C42%2B%2C43%2B%2Fm1%2Fs1, 813.916564941406, 0.0841550678014755, 3531.51171875, 88.3343811035156, 69.9899673461914, 46.1469879150391, 11.0, 0.16859245300293, 1.44757103919983, 0.0602330602705479, 122.13402557373, 0.200644299387932, 0.799355685710907, 5.0, 0.0113654909655452, -0.924944162368774, 3.68492603302002, 196.423187255859, 782.5390625, 0.83140754699707, -0.0420809872448444, 0.048151683062315, -905.485412597656, 3607.40356445312, 192.290878295898, -41.1956977844238, 47.1386795043945, -886.43603515625, -40.3290328979492, 165.045654296875, 586.115844726562, 766.076171875, 4512.888671875
InChI%3D1S%2FC14H17N3O9%2Fc1-6%2818%2923-5-9-11%2824-7%282%2919%2912%2825-8%283%2920%2913%2826-9%2917-14%2822%2916-10%2821%294-15-17%2Fh4%2C9%2C11-13H%2C5H2%2C1-3H3%2C%28H%2C16%2C21%2C22%29%2Ft9%3F%2C11-%2C12%3F%2C13-%2Fm1%2Fs1, 470.948486328125, 0.113938227295876, 1223.52319335938, 100.081520080566, 36.4333457946777, 26.8467254638672, 12.0, 0.352427631616592, 4.87373638153076, 0.0886919796466827, 49.1606521606445, 0.299343466758728, 0.700656533241272, 3.0, 0.485328316688538, -0.988340437412262, 2.3133533000946, 217.698226928711, 509.554077148438, 0.647572338581085, -0.0868560150265694, 0.0507599376142025, -718.772888183594, 1682.3916015625, 158.321533203125, -63.1662368774414, 36.915283203125, -522.729248046875, -45.9377899169922, 256.303833007812, 291.855865478516, 370.574401855469, 2401.16455078125
InChI%3D1S%2FC17H23N3O%2Fc1-19%282%2912-13-20%2817-6-4-5-11-18-17%2914-15-7-9-16%2821-3%2910-8-15%2Fh4-11H%2C12-14H2%2C1-3H3, 570.843688964844, 0.230522707104683, 444.405792236328, 40.6372756958008, 32.3397598266602, 15.5080289840698, 3.0, 0.0630951151251793, 4.51673698425293, 0.0719977170228958, 49.3582382202148, 0.208496034145355, 0.791503965854645, 0.0, 0.283028870820999, -0.315341383218765, 1.1971161365509, 127.033866882324, 482.252868652344, 0.936904907226562, -0.0249217860400677, 0.041774682700634, -192.133316040039, 729.386962890625, 77.4000473022461, -15.1845140457153, 25.4527606964111, -117.06428527832, -9.25172233581543, 38.4430160522461, 355.218994140625, 293.830261230469, 921.520263671875
InChI%3D1S%2FC12H11I3N2O4%2Fc1-4%2818%2916-3-6-8%2813%297%2812%2820%2921%2910%2815%2911%289%286%2914%2917-5%282%2919%2Fh3H2%2C1-2H3%2C%28H%2C16%2C18%29%28H%2C17%2C19%29%28H%2C20%2C21%29, 435.164886474609, 0.183833792805672, 364.316467285156, 81.7770233154297, 26.3932762145996, 18.0521869659424, 6.0, 0.345529824495316, 4.61236763000488, 0.154456362128258, 49.9127235412598, 0.565262019634247, 0.434738010168076, 3.0, 3.05047512054443, -1.07145273685455, 0.824044823646545, 375.849304199219, 289.062377929688, 0.654470145702362, -0.0821571871638298, 0.0408321134746075, -712.421447753906, 547.917053222656, 249.906600952148, -54.6272773742676, 27.1497497558594, -473.697357177734, -36.3223152160645, 229.746826171875, -86.7869262695312, 192.200973510742, 1260.33850097656
InChI%3D1S%2FC20H24N2OS%2Fc1-5-18%2823%2915-10-11-20-17%2812-15%2922%2813-14%282%2921%283%294%2916-8-6-7-9-19%2816%2924-20%2Fh6-12%2C14H%2C5%2C13H2%2C1-4H3, 552.794189453125, 0.218342930078506, 347.5478515625, 38.2013359069824, 33.4349670410156, 10.7427453994751, 3.0, 0.0723782181739807, 0.958178818225861, 0.116148695349693, 57.1050338745117, 0.299837321043015, 0.700162649154663, 0.0, 0.460242688655853, -0.419098675251007, 0.978654861450195, 178.680938720703, 417.245330810547, 0.927621781826019, -0.03385379165411, 0.0302503388375044, -249.751907348633, 583.206115722656, 106.480667114258, -20.1743640899658, 18.0269718170166, -148.833724975586, -12.0224332809448, 43.132080078125, 238.564392089844, 248.647445678711, 832.958068847656
InChI%3D1S%2FC16H23NO2%2Fc1-4-15%2818%2919-16%2814-8-6-5-7-9-14%2910-11-17%283%2912-13%2816%292%2Fh5-9%2C13H%2C4%2C10-12H2%2C1-3H3%2Ft13-%2C16%3F%2Fm1%2Fs1, 493.868988037109, 0.231252014636993, 290.822326660156, 33.4511260986328, 29.9977607727051, 8.80564403533936, 3.0, 0.0877153873443604, 0.0, 0.198433846235275, 46.2002372741699, 0.248515620827675, 0.751484394073486, 0.0, 0.262100011110306, -0.328169822692871, 0.992350101470947, 134.534942626953, 406.819122314453, 0.91228461265564, -0.0317447818815708, 0.0300468038767576, -177.65608215332, 537.212768554688, 72.8310470581055, -17.1851673126221, 16.2659606933594, -96.1748428344727, -9.30325984954834, 47.4850845336914, 272.2841796875, 220.233200073242, 714.868835449219
InChI%3D1S%2FC22H23NO7%2Fc1-23-8-7-11-9-14-20%2829-10-28-14%2921%2827-4%2915%2811%2917%2823%2918-12-5-6-13%2825-2%2919%2826-3%2916%2812%2922%2824%2930-18%2Fh5-6%2C9%2C17-18H%2C7-8%2C10H2%2C1-4H3%2Ft17-%2C18%2B%2Fm1%2Fs1, 566.163146972656, 0.128481209278107, 966.04345703125, 71.8633804321289, 39.5777626037598, 23.248010635376, 3.0, 0.17867985367775, 2.21003532409668, 0.110261924564838, 60.7702407836914, 0.245014026761055, 0.754985988140106, 0.0, 0.350226491689682, -0.659766793251038, 2.03300476074219, 168.896270751953, 520.436828613281, 0.821320176124573, -0.0553259663283825, 0.0489246249198914, -454.799072265625, 1401.41748046875, 116.425796508789, -38.1380195617676, 33.7253646850586, -313.508056640625, -26.2897987365723, 123.169937133789, 351.540557861328, 358.754333496094, 1856.21655273438
InChI%3D1S%2FC24H29N5O3%2Fc1-4-5-10-21%2830%2929%2822%2816%282%293%2924%2831%2932%2915-17-11-13-18%2814-12-17%2919-8-6-7-9-20%2819%2923-25-27-28-26-23%2Fh6-9%2C11-14%2C16%2C22H%2C4-5%2C10%2C15H2%2C1-3H3%2C%28H%2C31%2C32%29%28H%2C25%2C26%2C27%2C28%29%2Ft22-%2Fm1%2Fs1, 708.842590332031, 0.120997235178947, 1260.31860351562, 70.2696914672852, 38.6518325805664, 23.8496990203857, 8.0, 0.138553932309151, 1.89522504806519, 0.101468876004219, 72.1501693725586, 0.318095833063126, 0.681904137134552, 5.0, 0.153170853853226, -0.86830347776413, 1.86138796806335, 261.745788574219, 561.106201171875, 0.86144608259201, -0.0501736700534821, 0.0352240651845932, -714.485229492188, 1531.64672851562, 215.378036499023, -41.2855033874512, 28.9841918945312, -587.915588378906, -33.9718589782715, 114.009376525879, 299.360412597656, 461.707336425781, 2246.13208007812
InChI%3D1S%2FC4H11N5%2Fc1-9%282%294%287%298-3%285%296%2Fh1-2H3%2C%28H5%2C5%2C6%2C7%2C8%29, 266.548217773438, 0.212602406740189, 117.15119934082, 47.2472915649414, 14.0052766799927, 8.44695568084717, 5.0, 0.239621043205261, 6.96922492980957, 0.144469693303108, 19.8747234344482, 0.272814929485321, 0.727185070514679, 4.0, 3.11926221847534, -0.357666671276093, 0.953356444835663, 95.6343383789062, 254.912231445312, 0.760378956794739, -0.0660419017076492, 0.0687398836016655, -125.37882232666, 334.195831298828, 33.5242881774902, -23.1507625579834, 24.0965309143066, -43.951114654541, -8.1154203414917, 83.9983367919922, 159.277893066406, 89.3586044311523, 459.574645996094
InChI%3D1S%2FC20H28N2O3%2Fc1-22-14-8-13-21-18%2822%2915-25-19%2823%2920%2824%2C16-9-4-2-5-10-16%2917-11-6-3-7-12-17%2Fh2%2C4-5%2C9-10%2C17%2C24H%2C3%2C6-8%2C11-15H2%2C1H3, 617.396423339844, 0.178121283650398, 781.610473632812, 47.868953704834, 33.5041732788086, 18.4685363769531, 4.0, 0.0990038588643074, 3.15014171600342, 0.142255067825317, 56.4758262634277, 0.207702040672302, 0.792297959327698, 1.0, 0.0268423799425364, -0.4363754093647, 1.66459286212921, 142.325256347656, 542.912353515625, 0.900996148586273, -0.0305250864475965, 0.0393323712050915, -299.020812988281, 1140.6416015625, 97.526611328125, -20.9169368743896, 26.952018737793, -204.900314331055, -14.3330707550049, 67.8411636352539, 400.587097167969, 372.02392578125, 1439.66235351562
InChI%3D1S%2FC9H23NO3PS.HI%2Fc1-6-12-14%2811%2C13-7-2%2915-9-8-10%283%2C4%295%3B%2Fh6-9H2%2C1-5H3%3B1H%2Fq%2B1%3B%2Fp-1, , , , , 40.0537605285645, , 3.0, , , , 46.5622406005859, , , 0.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC21H21N%2Fc1-22-14-12-18%2813-15-22%2921-19-8-4-2-6-16%2819%2910-11-17-7-3-5-9-20%2817%2921%2Fh2-11H%2C12-15H2%2C1H3, 588.303100585938, 0.291217058897018, 270.412475585938, 32.7587776184082, 24.9373474121094, 13.3610610961914, 1.0, 0.0118725560605526, 2.0584921836853, 0.0597891807556152, 52.0626525878906, 0.272178798913956, 0.727821230888367, 0.0, 1.26578485965729, -0.28528568148613, 0.762869775295258, 162.04753112793, 433.324127197266, 0.988127470016479, -0.0173290614038706, 0.037693340331316, -169.851013183594, 454.191040039062, 96.478515625, -10.317232131958, 22.4415473937988, -101.124473571777, -6.14258766174316, 7.06858348846436, 271.276580810547, 257.988922119141, 624.042053222656
InChI%3D1S%2FC22H29NO2%2Fc1-5-21%2824%2925-22%2818%282%2917-23%283%294%2C20-14-10-7-11-15-20%2916-19-12-8-6-9-13-19%2Fh6-15%2C18H%2C5%2C16-17H2%2C1-4H3%2Ft18-%2C22%2B%2Fm1%2Fs1, 664.369384765625, 0.18382129073143, 610.657897949219, 41.8497695922852, 36.5570030212402, 15.9580793380737, 3.0, 0.0590366683900356, 0.514328479766846, 0.156136572360992, 60.7609977722168, 0.270118981599808, 0.729881048202515, 0.0, 0.112936548888683, -0.453343242406845, 1.22496628761292, 190.718139648438, 515.334228515625, 0.940963327884674, -0.0272613428533077, 0.0320115573704243, -320.084075927734, 864.890380859375, 134.656997680664, -19.2479362487793, 22.6018352508545, -225.996124267578, -13.5900506973267, 41.6829795837402, 324.616088867188, 363.852935791016, 1184.97448730469
InChI%3D1S%2FC28H37FO7%2Fc1-6-23%2833%2935-15-22%2832%2928%2836-24%2834%297-2%2916%283%2912-20-19-9-8-17-13-18%2830%2910-11-25%2817%2C4%2927%2819%2C29%2921%2831%2914-26%2820%2C28%295%2Fh10-11%2C13%2C16%2C19-21%2C31H%2C6-9%2C12%2C14-15H2%2C1-5H3%2Ft16-%2C19%2B%2C20%3F%2C21%2B%2C25%2B%2C26%2B%2C27%3F%2C28%2B%2Fm1%2Fs1, 581.014709472656, 0.132220402359962, 1290.943359375, 85.4468154907227, 49.3156585693359, 22.5685596466064, 7.0, 0.283850312232971, 2.63584089279175, 0.0888874381780624, 80.1223373413086, 0.334124773740768, 0.665875196456909, 1.0, 2.27265214920044, -0.984138965606689, 1.96128451824188, 271.076568603516, 540.226806640625, 0.716149687767029, -0.07103281468153, 0.0342876128852367, -798.435302734375, 1591.19677734375, 219.925338745117, -57.6291618347168, 27.8176555633545, -647.773254394531, -46.7547340393066, 230.288711547852, 269.150268554688, 438.287872314453, 2389.63208007812
InChI%3D1S%2FC14H14ClNS%2Fc15-13-4-2-1-3-11%2813%299-16-7-5-14-12%2810-16%296-8-17-14%2Fh1-4%2C6%2C8H%2C5%2C7%2C9-10H2, 519.209716796875, 0.332179427146912, 154.224914550781, 33.1796646118164, 24.3577251434326, 7.90388870239258, 1.0, 0.00271543045528233, 0.469607591629028, 0.0858224779367447, 42.8222732543945, 0.366202622652054, 0.633797347545624, 0.0, 0.226716101169586, -0.328759402036667, 0.568993270397186, 190.653671264648, 329.969757080078, 0.997284591197968, -0.0345702432096004, 0.0291603934019804, -171.15983581543, 296.231231689453, 99.2587661743164, -17.9980792999268, 15.1815843582153, -89.1098251342773, -9.37022113800049, 1.41371667385101, 139.31608581543, 171.789978027344, 467.391082763672
InChI%3D1S%2FC28H24N6.2BrH%2Fc1-21-27%2823-13-5-3-6-14-23%2933%2825-17-9-11-19-31%2821%2925%2929-30-34-26-18-10-12-20-32%2826%2922%282%2928%2834%2924-15-7-4-8-16-24%3B%3B%2Fh3-20H%2C1-2H3%3B2%2A1H%2Fq%2B2%3B%3B%2Fp-2, , , , , 33.7033805847168, , 4.0, , , , 79.3166198730469, , , 2.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC14H21N3O2S%2Fc1-15-20%2818%2C19%2910-11-4-5-14-13%288-11%2912%289-16-14%296-7-17%282%293%2Fh4-5%2C8-9%2C15-16H%2C6-7%2C10H2%2C1-3H3, 499.381652832031, 0.204848527908325, 382.062713623047, 46.3880081176758, 34.9197616577148, 13.7171125411987, 5.0, 0.157732605934143, 1.51435506343842, 0.143145427107811, 47.7802391052246, 0.27915695309639, 0.720843076705933, 2.0, 0.0575621910393238, -0.42089831829071, 1.08684968948364, 165.512588500977, 427.388977050781, 0.842267394065857, -0.0392180532217026, 0.0390209220349789, -249.55126953125, 644.394897460938, 98.1326675415039, -23.2524433135986, 23.1355648040771, -147.959335327148, -13.7864103317261, 93.5199127197266, 261.876403808594, 253.39958190918, 893.946166992188
InChI%3D1S%2FC18H22I3N3O8%2Fc1-5%2826%2922-12-9%2819%298%2810%2820%2914%2811%2812%2921%2924%283%296%282%2927%2917%2830%2923-13-16%2829%2915%2828%297%284-25%2932-18%2813%2931%2Fh7%2C13%2C15-16%2C18%2C25%2C28-29%2C31H%2C4H2%2C1-3H3%2C%28H%2C22%2C26%29%28H%2C23%2C30%29%2Ft7%3F%2C13%3F%2C15-%2C16-%2C18%3F%2Fm1%2Fs1, 512.827758789062, 0.107349015772343, 1321.23901367188, 112.414527893066, 42.3145523071289, 33.0222702026367, 11.0, 0.37272036075592, 1.90156471729279, 0.0599508732557297, 72.1154479980469, 0.46000537276268, 0.539994657039642, 6.0, 1.32358360290527, -1.68396937847137, 1.97679090499878, 376.073913574219, 441.468536376953, 0.62727963924408, -0.0880962312221527, 0.049406748265028, -1376.71643066406, 1616.11047363281, 307.456420898438, -72.0224075317383, 40.3921165466309, -1125.52416992188, -58.8813781738281, 304.714721679688, 65.3946151733398, 360.919281005859, 2992.82690429688
InChI%3D1S%2FC13H16ClNO%2Fc1-15-13%289-5-4-8-12%2813%2916%2910-6-2-3-7-11%2810%2914%2Fh2-3%2C6-7%2C15H%2C4-5%2C8-9H2%2C1H3, 420.355041503906, 0.281773418188095, 145.464538574219, 32.6351013183594, 19.5293121337891, 5.84238147735596, 2.0, 0.0725848600268364, 0.539429306983948, 0.145569294691086, 37.630687713623, 0.344086647033691, 0.655913352966309, 1.0, 0.109870985150337, -0.371444821357727, 0.70806473493576, 155.958801269531, 297.295654296875, 0.927415132522583, -0.0435632802546024, 0.0284384377300739, -168.359024047852, 320.933502197266, 70.6890258789062, -19.7452507019043, 12.8898487091064, -76.3094787597656, -8.94962310791016, 32.8994140625, 141.336853027344, 134.750579833984, 489.292510986328
InChI%3D1S%2FCH5N3%2Fc2-1%283%294%2Fh%28H5%2C2%2C3%2C4%29, 177.162292480469, 0.33468359708786, 37.1434516906738, 45.7375831604004, 4.14603519439697, 6.31339502334595, 3.0, 0.294338434934616, 12.272271156311, 0.22711369395256, 8.39396476745605, 0.294338434934616, 0.705661594867706, 3.0, 8.74214363098145, -0.245800688862801, 0.589294791221619, 73.8961486816406, 177.162292480469, 0.705661594867706, -0.0820146501064301, 0.100164376199245, -61.7103385925293, 147.94743347168, 18.5522518157959, -20.5904712677002, 25.1471118927002, -15.492901802063, -5.16941165924072, 73.8961486816406, 103.266143798828, 44.4780921936035, 209.657760620117
InChI%3D1S%2FC17H24N2O2%2Fc1-3-19%284-2%2913-12-17%2814-8-6-5-7-9-14%2911-10-15%2820%2918-16%2817%2921%2Fh5-9H%2C3-4%2C10-13H2%2C1-2H3%2C%28H%2C18%2C20%2C21%29, 489.887451171875, 0.209828361868858, 381.806854248047, 52.1400833129883, 28.3085536956787, 12.9838895797729, 4.0, 0.161346107721329, 7.61300802230835, 0.159818336367607, 48.3934478759766, 0.318697899580002, 0.681302070617676, 1.0, 0.0, -0.523426949977875, 1.11896526813507, 186.162734985352, 397.972717285156, 0.838653862476349, -0.0512082464993, 0.0380520187318325, -305.752227783203, 653.627258300781, 108.744255065918, -29.9125518798828, 22.2275314331055, -178.600723266602, -17.4729824066162, 94.2479858398438, 211.809967041016, 232.469955444336, 959.379516601562
InChI%3D1S%2FC20H23N5O6S%2Fc1-20%282%2913%2817%2828%2929%2925-15%2827%2912%2816%2825%2932-20%2922-14%2826%2911%2810-6-4-3-5-7-10%2923-19%2831%2924-9-8-21-18%2824%2930%2Fh3-7%2C11-13%2C16H%2C8-9H2%2C1-2H3%2C%28H%2C21%2C30%29%28H%2C22%2C26%29%28H%2C23%2C31%29%28H%2C28%2C29%29%2Ft11-%2C12%3F%2C13-%2C16%2B%2Fm0%2Fs1, 440.698364257812, 0.0976745933294296, 1109.39697265625, 105.151870727539, 37.2597618103027, 28.6532306671143, 11.0, 0.396549254655838, 2.84563970565796, 0.0784348845481873, 63.7482376098633, 0.413398414850235, 0.586601614952087, 4.0, 1.32706916332245, -1.46593034267426, 2.08011698722839, 301.903686523438, 428.393463134766, 0.603450775146484, -0.0902602970600128, 0.0537247471511364, -1070.56469726562, 1519.10339355469, 220.479400634766, -65.9168395996094, 39.2350311279297, -781.830383300781, -48.1388816833496, 289.598785400391, 126.489784240723, 312.854522705078, 2589.66821289062
InChI%3D1S%2FC18H28N4O%2Fc1-3-5-13-22%2814-6-4-2%2915-12-19-18-20-17%2821-23-18%2916-10-8-7-9-11-16%2Fh7-11H%2C3-6%2C12-15H2%2C1-2H3%2C%28H%2C19%2C20%2C21%29, 623.632263183594, 0.165861025452614, 632.429931640625, 43.3185157775879, 38.0122108459473, 17.6271209716797, 3.0, 0.0705460086464882, 0.234480500221252, 0.128259599208832, 56.8857917785645, 0.226034462451935, 0.773965537548065, 2.0, 1.54486560821533, -0.410264611244202, 1.40478873252869, 151.661499023438, 519.304748535156, 0.92945396900177, -0.0254070442169905, 0.0391543470323086, -275.273742675781, 942.56591796875, 101.759757995605, -17.047269821167, 26.2712459564209, -184.69938659668, -11.4381437301636, 47.3339920043945, 367.643280029297, 348.436004638672, 1217.83959960938
InChI%3D1S%2FC10H15N3%2Fc1-11-10%2812-2%2913-8-9-6-4-3-5-7-9%2Fh3-7H%2C8H2%2C1-2H3%2C%28H2%2C11%2C12%2C13%29, 427.456726074219, 0.234737828373909, 178.175155639648, 33.0588302612305, 19.0381050109863, 9.10837459564209, 3.0, 0.0771311447024345, 3.18025588989258, 0.129409089684486, 30.9018955230713, 0.268871963024139, 0.731128036975861, 2.0, 0.805808782577515, -0.305418193340302, 0.830506145954132, 124.53678894043, 338.645721435547, 0.922868847846985, -0.0289174653589725, 0.0424557588994503, -141.464370727539, 384.675933837891, 57.6832618713379, -13.394063949585, 19.6647644042969, -65.5238265991211, -6.20389652252197, 35.7257995605469, 214.108932495117, 156.854782104492, 526.140319824219
InChI%3D1S%2FC12H18N2O4%2Fc1-17-8-3-4-11%2818-2%299%285-8%2910%2815%297-14-12%2816%296-13%2Fh3-5%2C10%2C15H%2C6-7%2C13H2%2C1-2H3%2C%28H%2C14%2C16%29, 444.576385498047, 0.184022173285484, 522.969787597656, 67.0551681518555, 24.1697254180908, 18.7942409515381, 4.0, 0.221415340900421, 4.60661268234253, 0.104527771472931, 38.5302734375, 0.23497948050499, 0.765020549297333, 3.0, 1.29955112934113, -0.492665737867355, 1.60396730899811, 134.174652099609, 436.831207275391, 0.778584659099579, -0.0597908087074757, 0.057642612606287, -281.315002441406, 915.874694824219, 76.6145172119141, -34.1408996582031, 32.9142684936523, -160.632522583008, -19.4946537017822, 126.42945098877, 302.656524658203, 249.433166503906, 1197.18969726562
InChI%3D1S%2FC21H25NO3%2Fc23-20%2825-17-16-22-14-8-3-9-15-22%2921%2824%2C18-10-4-1-5-11-18%2919-12-6-2-7-13-19%2Fh1-2%2C4-7%2C10-13%2C24H%2C3%2C8-9%2C14-17H2, 593.056579589844, 0.187949538230896, 624.335571289062, 45.2213325500488, 32.1841735839844, 18.2592144012451, 4.0, 0.0831758603453636, 1.5361932516098, 0.153524190187454, 57.1358261108398, 0.243961215019226, 0.756038784980774, 1.0, 0.753188133239746, -0.481475979089737, 1.49209988117218, 157.808685302734, 489.050994873047, 0.916824162006378, -0.0262713227421045, 0.0436377041041851, -311.447387695312, 965.179260253906, 102.080070495605, -16.9938583374023, 28.2274723052979, -201.462768554688, -10.9926424026489, 53.8031120300293, 331.242340087891, 316.347381591797, 1276.62670898438
InChI%3D1S%2FC5H9NO4S%2Fc6-3%285%289%2910%291-11-2-4%287%298%2Fh3H%2C1-2%2C6H2%2C%28H%2C7%2C8%29%28H%2C9%2C10%29, 161.335906982422, 0.199560612440109, 105.924705505371, 66.9526596069336, 13.3748626708984, 7.6587061882019, 5.0, 0.547398746013641, 3.12010955810547, 0.166876196861267, 22.0091361999512, 0.497232407331467, 0.502767562866211, 3.0, 0.844933032989502, -0.824439764022827, 0.833617389202118, 177.24528503418, 179.218368530273, 0.452601283788681, -0.127551361918449, 0.060273289680481, -293.8828125, 297.154296875, 63.1814994812012, -45.4674224853516, 21.485237121582, -104.75853729248, -16.207483291626, 195.127746582031, 1.97309195995331, 63.8848342895508, 591.037109375
InChI%3D1S%2FC24H34N2O5%2Fc1-3-31-24%2830%2919%2814-13-17-9-5-4-6-10-17%2925-16%282%2922%2827%2926-20-12-8-7-11-18%2820%2915-21%2826%2923%2828%2929%2Fh4-6%2C9-10%2C16%2C18-21%2C25H%2C3%2C7-8%2C11-15H2%2C1-2H3%2C%28H%2C28%2C29%29%2Ft16-%2C18%3F%2C19-%2C20-%2C21-%2Fm0%2Fs1, 546.358520507812, 0.122648790478706, 882.174255371094, 53.3951187133789, 44.5990371704102, 14.272367477417, 7.0, 0.17303404211998, 3.78630185127258, 0.103485956788063, 71.120964050293, 0.249520778656006, 0.750479221343994, 2.0, 0.0976348146796227, -0.671958148479462, 2.02103662490845, 164.852981567383, 495.825408935547, 0.826965987682343, -0.0481210313737392, 0.0326975956559181, -443.948211669922, 1335.25512695312, 108.91480255127, -31.7925243377686, 21.6025943756104, -293.307006835938, -21.0046348571777, 114.319847106934, 330.972412109375, 327.581115722656, 1779.20336914062
InChI%3D1S%2FC35H42N2O9%2Fc1-40-21-8-9-22-23-11-12-37-18-20-15-29%2846-30%2838%2910-7-19-13-27%2841-2%2933%2843-4%2928%2814-19%2942-3%2934%2844-5%2931%2835%2839%2945-6%2924%2820%2917-26%2837%2932%2823%2936-25%2822%2916-21%2Fh7-10%2C13-14%2C16%2C20%2C24%2C26%2C29%2C31%2C34%2C36H%2C11-12%2C15%2C17-18H2%2C1-6H3%2Fb10-7%2B%2Ft20%3F%2C24%3F%2C26-%2C29%3F%2C31%2B%2C34%2B%2Fm1%2Fs1, 989.632629394531, 0.0978119522333145, 4203.3388671875, 105.421318054199, 66.0691070556641, 61.0901985168457, 7.0, 0.157116651535034, 1.16436958312988, 0.0742476657032967, 100.356895446777, 0.209213942289352, 0.79078608751297, 1.0, 1.42200827598572, -0.80670166015625, 3.0491681098938, 245.638900756836, 928.464965820312, 0.842883348464966, -0.0454729609191418, 0.0443157888948917, -947.151611328125, 3580.0400390625, 288.405578613281, -53.3899803161621, 52.0313415527344, -1112.05432128906, -62.6853828430176, 184.471267700195, 682.826110839844, 1090.11437988281, 4527.19140625
InChI%3D1S%2FC20H22N2S%2Fc1-3-7-19-17%285-1%2922%2818-6-2-4-8-20%2818%2923-19%2914-16-13-21-11-9-15%2816%2910-12-21%2Fh1-8%2C15-16H%2C9-14H2, 574.353210449219, 0.257696896791458, 283.195953369141, 33.0420608520508, 30.2905540466309, 11.6631307601929, 2.0, 0.023680729791522, 2.63366079330444, 0.0542597994208336, 54.9694442749023, 0.302879214286804, 0.697120785713196, 0.0, 0.925460577011108, -0.355528205633163, 0.818300127983093, 178.179061889648, 410.105163574219, 0.976319253444672, -0.0224659889936447, 0.0337008386850357, -209.151626586914, 481.39306640625, 104.819931030273, -13.2163867950439, 19.8256721496582, -123.04061126709, -7.77499198913574, 13.9309997558594, 231.926116943359, 241.258407592773, 690.544738769531
InChI%3D1S%2FC15H16N4O%2Fc1-3-19-15-13%2810%282%2918-19%2917-12%2820%299-16-14%2815%2911-7-5-4-6-8-11%2Fh4-8H%2C3%2C9H2%2C1-2H3%2C%28H%2C17%2C20%29, 447.536529541016, 0.197721540927887, 390.893737792969, 49.3288955688477, 25.8241405487061, 14.5368595123291, 5.0, 0.164050757884979, 6.70638418197632, 0.12494046241045, 44.937858581543, 0.222547292709351, 0.777452707290649, 2.0, 3.37200546264648, -0.390400052070618, 1.36383414268494, 119.143646240234, 416.219635009766, 0.835949242115021, -0.0414216555655003, 0.0507193207740784, -209.005859375, 730.146667480469, 63.7851333618164, -22.1756343841553, 27.1532611846924, -111.894065856934, -11.8720197677612, 87.8267517089844, 297.075988769531, 222.828704833984, 939.152526855469
InChI%3D1S%2FC17H27NO2%2Fc1-18%282%2913-16%2817%2819%2911-5-4-6-12-17%2914-7-9-15%2820-3%2910-8-14%2Fh7-10%2C16%2C19H%2C4-6%2C11-13H2%2C1-3H3, 498.874664306641, 0.261131554841995, 376.663940429688, 36.1505966186523, 33.4125900268555, 12.2392978668213, 2.0, 0.091790184378624, 2.98956561088562, 0.141488164663315, 50.6274108886719, 0.161078169941902, 0.838921844959259, 1.0, 2.45079636573792, -0.239694863557816, 1.24837052822113, 88.4793548583984, 460.815155029297, 0.908209800720215, -0.0252482853829861, 0.040564488619566, -131.663070678711, 685.723083496094, 48.6012268066406, -13.8687448501587, 22.2818508148193, -72.3218002319336, -7.61802530288696, 50.4198455810547, 372.335815429688, 253.123245239258, 817.386169433594
InChI%3D1S%2FC15H23N3O4S%2Fc1-14%282%299%2812%2820%2921%2918-10%2819%298%2811%2818%2923-14%2917-13%2822%2915%2816%296-4-3-5-7-15%2Fh8-9%2C11H%2C3-7%2C16H2%2C1-2H3%2C%28H%2C17%2C22%29%28H%2C20%2C21%29%2Ft8-%2C9%2B%2C11-%2Fm1%2Fs1, 378.396881103516, 0.14230777323246, 490.490386962891, 70.4939880371094, 31.9797611236572, 10.6646213531494, 7.0, 0.325473546981812, 4.9403190612793, 0.114116571843624, 51.1442375183105, 0.360518008470535, 0.639481961727142, 3.0, 0.322993099689484, -0.878682613372803, 1.55859529972076, 202.243957519531, 358.737579345703, 0.674526453018188, -0.0917736738920212, 0.0338881872594357, -492.924743652344, 874.343200683594, 113.455123901367, -51.4833374023438, 19.0106468200684, -276.521667480469, -28.8812026977539, 182.584655761719, 156.493621826172, 201.245162963867, 1367.26794433594
InChI%3D1S%2FC17H25NO4%2Fc1-20-13-11-15%2821-2%2917%2816%2812-13%2922-3%2914%2819%297-6-10-18-8-4-5-9-18%2Fh11-12H%2C4-10H2%2C1-3H3, 539.96435546875, 0.198349565267563, 523.157531738281, 41.7476043701172, 36.0161743164062, 13.4915742874146, 2.0, 0.0978433191776276, 3.84681272506714, 0.0954214707016945, 50.8978233337402, 0.169617727398872, 0.830382287502289, 0.0, 0.0360105186700821, -0.298304229974747, 1.46038126945496, 101.520637512207, 497.005493164062, 0.902156710624695, -0.0320892818272114, 0.0376613959670067, -178.542877197266, 874.076354980469, 60.7627563476562, -19.2062740325928, 22.5413284301758, -106.862579345703, -11.4954566955566, 58.5617828369141, 395.48486328125, 297.470764160156, 1052.61926269531
InChI%3D1S%2FC14H15N3O5S2.Na%2Fc1-9%2818%2917-24%2821%2C22%2914-8-11%2816%294-7-13%2814%2923%2819%2C20%2912-5-2-10%2815%293-6-12%3B%2Fh2-8H%2C15-16H2%2C1H3%2C%28H%2C17%2C18%29%3B%2Fq%3B%2B1%2Fp-1, , , , , 29.2148971557617, , 8.0, , , , 70.6851043701172, , , 2.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC14H22ClNO2%2Fc1-10-5-6-12%2815%2913%287-10%2918-9-11%2817%298-16-14%282%2C3%294%2Fh5-7%2C11%2C16-17H%2C8-9H2%2C1-4H3, 491.079406738281, 0.256780445575714, 343.795288085938, 45.0670394897461, 27.0465545654297, 11.821551322937, 2.0, 0.117301523685455, 8.17572784423828, 0.138878524303436, 44.1934471130371, 0.266435891389847, 0.733564078807831, 2.0, 3.50854086875916, -0.403437167406082, 1.11076259613037, 148.228622436523, 408.110168457031, 0.882698476314545, -0.0428124107420444, 0.0381940566003323, -224.44775390625, 617.960327148438, 82.46533203125, -23.8182048797607, 21.2488346099854, -124.868988037109, -13.2509908676147, 65.2593841552734, 259.881530761719, 227.047515869141, 842.408081054688
InChI%3D1S%2FC5H10N2O3%2Fc6-3%285%289%2910%291-2-4%287%298%2Fh3H%2C1-2%2C6H2%2C%28H2%2C7%2C8%29%28H%2C9%2C10%29, 152.612091064453, 0.222572341561317, 96.5351715087891, 65.689826965332, 11.2300701141357, 6.72719240188599, 5.0, 0.543699502944946, 7.58731317520142, 0.176232129335403, 20.0739307403564, 0.448693931102753, 0.551306068897247, 4.0, 0.631817996501923, -0.702371656894684, 0.862997472286224, 150.068054199219, 184.38720703125, 0.456300467252731, -0.136269196867943, 0.0601392202079296, -234.911895751953, 288.634033203125, 50.191047668457, -45.5759468078613, 20.1138782501221, -78.5675201416016, -15.2431154251099, 181.843170166016, 34.3191604614258, 61.6692695617676, 523.545959472656
InChI%3D1S%2FC18H22N2%2Fc1-19-12-14-20%2815-13-19%2918%2816-8-4-2-5-9-16%2917-10-6-3-7-11-17%2Fh2-11%2C18H%2C12-15H2%2C1H3, 544.57958984375, 0.241805329918861, 299.378662109375, 31.3325386047363, 28.0105533599854, 12.1823320388794, 2.0, 0.0171688497066498, 1.9157520532608, 0.0495628342032433, 48.549446105957, 0.221607625484467, 0.778392374515533, 0.0, 0.584397971630096, -0.277614444494247, 0.975115180015564, 122.791175842285, 431.301574707031, 0.982831120491028, -0.0168680250644684, 0.0396794378757477, -153.824142456055, 540.304260253906, 68.0376968383789, -9.34645080566406, 21.9860877990723, -85.2328414916992, -5.17880058288574, 9.51313495635986, 308.510375976562, 238.981063842773, 694.128356933594
InChI%3D1S%2FC13H18ClN3O4S2%2Fc14-9-6-10-12%287-11%289%2922%2815%2C18%2919%2923%2820%2C21%2917-13%2816-10%295-8-3-1-2-4-8%2Fh6-8%2C13%2C16-17H%2C1-5H2%2C%28H2%2C15%2C18%2C19%29, 439.045684814453, 0.139118939638138, 431.624114990234, 70.7214508056641, 33.7097244262695, 15.4405355453491, 7.0, 0.305287748575211, 0.758017361164093, 0.125307902693748, 49.3702735900879, 0.444331288337708, 0.555668711662292, 3.0, 0.121774144470692, -0.864146053791046, 1.08067774772644, 280.809417724609, 351.172668457031, 0.694712281227112, -0.0732450112700462, 0.0386592000722885, -546.124816894531, 682.968933105469, 177.466506958008, -46.2895317077637, 24.431921005249, -345.141082763672, -29.2541542053223, 192.936386108398, 70.3632507324219, 221.934829711914, 1229.09375
InChI%3D1S%2FC17H12ClF3N2O%2Fc18-12-6-7-14-13%288-12%2916%2811-4-2-1-3-5-11%2922-9-15%2824%2923%2814%2910-17%2819%2C20%2921%2Fh1-8H%2C9-10H2, 533.887573242188, 0.155495345592499, 315.897644042969, 65.0326309204102, 21.4054832458496, 13.1486787796021, 3.0, 0.111080437898636, 5.13686370849609, 0.225202441215515, 44.7745170593262, 0.509918630123138, 0.490081399679184, 0.0, 0.0, -0.911180317401886, 0.875732898712158, 306.258544921875, 294.344268798828, 0.888919591903687, -0.0718281045556068, 0.0364508256316185, -547.257446289062, 525.967651367188, 183.939743041992, -43.1401596069336, 21.8924694061279, -328.684356689453, -25.9101009368896, 66.7152252197266, -11.9142942428589, 176.783996582031, 1073.22509765625
InChI%3D1S%2FC8H12N4O5%2Fc9-7-10-2-12%288%2816%2911-7%296-5%2815%294%2814%293%281-13%2917-6%2Fh2-6%2C13-15H%2C1H2%2C%28H2%2C9%2C11%2C16%29%2Ft3%3F%2C4-%2C5-%2C6%3F%2Fm1%2Fs1, 231.076568603516, 0.137538269162178, 442.775024414062, 97.3464050292969, 22.707311630249, 21.3644981384277, 9.0, 0.517667531967163, 3.04345750808716, 0.0746685117483139, 33.1586875915527, 0.32534471154213, 0.674655318260193, 7.0, 2.35219216346741, -0.930306434631348, 1.92914211750031, 155.866638183594, 323.214904785156, 0.482332438230515, -0.110110074281693, 0.0930837392807007, -445.692657470703, 924.216430664062, 74.6728286743164, -52.7517051696777, 44.5946998596191, -213.523132324219, -25.2723693847656, 248.004974365234, 167.348266601562, 154.846298217773, 1369.90905761719
InChI%3D1S%2FC4H7NO2S%2Fc6-4%287%293-1-8-2-5-3%2Fh3%2C5H%2C1-2H2%2C%28H%2C6%2C7%29, 180.400390625, 0.319477051496506, 57.3337898254395, 48.8826866149902, 11.5504493713379, 5.79698371887207, 3.0, 0.412749588489532, 8.97096729278564, 0.267867118120193, 17.3115501403809, 0.412330836057663, 0.587669193744659, 2.0, 2.21552753448486, -0.42628026008606, 0.607550442218781, 126.665969848633, 180.529037475586, 0.587250411510468, -0.0976968705654144, 0.0614290460944176, -130.951171875, 186.636459350586, 38.9111557006836, -30.0119915008545, 18.8706970214844, -40.2275466918945, -9.21953392028809, 126.794616699219, 53.8630638122559, 55.4576187133789, 317.587615966797
InChI%3D1S%2FC21H24ClN3O3%2Fc1-24%2815-20%2826%2925-10-12-28-13-11-25%2914-17-18%2822%298-5-9-19%2817%2923-21%2827%2916-6-3-2-4-7-16%2Fh2-9H%2C10-15H2%2C1H3%2C%28H%2C23%2C27%29, 573.287353515625, 0.163233309984207, 749.892333984375, 74.5240707397461, 34.8109664916992, 23.2349491119385, 6.0, 0.189112529158592, 3.83982586860657, 0.0947767868638039, 60.8490333557129, 0.352126032114029, 0.647873997688293, 1.0, 3.46158003807068, -0.815423011779785, 1.50029051303864, 248.948715209961, 458.038848876953, 0.810887455940247, -0.0589251518249512, 0.04648557305336, -576.493896484375, 1060.68676757812, 176.003646850586, -41.6593475341797, 32.8647193908691, -407.574035644531, -29.4526405334473, 133.700210571289, 209.090118408203, 323.827758789062, 1637.1806640625
InChI%3D1S%2FC16H25NO3%2Fc1-11%282%2914-10-15%2820-13%284%2918%2912%283%299-16%2814%2919-8-7-17%285%296%2Fh9-11H%2C7-8H2%2C1-6H3, 533.13818359375, 0.233144477009773, 487.954895019531, 48.8898696899414, 34.1001739501953, 17.147876739502, 2.0, 0.171114951372147, 0.637410283088684, 0.178579166531563, 48.3358268737793, 0.200206935405731, 0.799793064594269, 0.0, 6.28438663482666, -0.295250236988068, 1.17947506904602, 128.772933959961, 514.426208496094, 0.828885078430176, -0.0345609597861767, 0.0414495132863522, -189.904708862305, 758.637329101562, 82.8266372680664, -22.2295799255371, 26.6602916717529, -122.146545410156, -14.2980461120605, 110.060989379883, 385.653289794922, 330.878509521484, 948.542053222656
InChI%3D1S%2FC16H20N4O3S%2Fc1-11%282%2918-16%2821%2920-24%2822%2C23%2915-10-17-8-7-14%2815%2919-13-6-4-5-12%283%299-13%2Fh4-11H%2C1-3H3%2C%28H%2C17%2C19%29%28H2%2C18%2C20%2C21%29, 448.532287597656, 0.160803586244583, 613.49462890625, 67.4552536010742, 36.6729698181152, 22.9933605194092, 7.0, 0.292450606822968, 4.79474020004272, 0.109540946781635, 53.8690338134766, 0.267369508743286, 0.732630491256714, 3.0, 3.18621325492859, -0.557139217853546, 1.52664077281952, 169.491851806641, 464.431793212891, 0.707549393177032, -0.0491916537284851, 0.0572174601256847, -353.183715820312, 967.773681640625, 107.444885253906, -31.1837520599365, 36.2714996337891, -223.891510009766, -19.7681179046631, 185.391342163086, 294.93994140625, 294.414276123047, 1320.95739746094
InChI%3D1S%2FC20H28N2O5S%2Fc1-4-26-17-7-5-6-8-18%2817%2927-12-11-22-15%282%2913-16-9-10-19%2825-3%2920%2814-16%2928%2821%2C23%2924%2Fh5-10%2C14-15%2C22H%2C4%2C11-13H2%2C1-3H3%2C%28H2%2C21%2C23%2C24%29%2Ft15-%2Fm1%2Fs1, 576.638488769531, 0.143028751015663, 785.052917480469, 48.7013854980469, 42.833797454834, 16.897029876709, 4.0, 0.126597166061401, 1.48675322532654, 0.0991919338703156, 62.9802055358887, 0.258266478776932, 0.741733551025391, 2.0, 0.0398874431848526, -0.627105951309204, 1.80102944374084, 170.512832641602, 489.707733154297, 0.873402833938599, -0.0350009985268116, 0.0387643277645111, -414.028259277344, 1189.07666015625, 112.576080322266, -23.1083793640137, 25.5930061340332, -273.349975585938, -15.2566270828247, 83.5820541381836, 319.194885253906, 323.315124511719, 1603.10498046875
InChI%3D1S%2FC16H25NO2%2Fc1-17%282%2912-14-7-4-5-10-16%2814%2C18%2913-8-6-9-15%2811-13%2919-3%2Fh6%2C8-9%2C11%2C14%2C18H%2C4-5%2C7%2C10%2C12H2%2C1-3H3%2Ft14-%2C16%3F%2Fm1%2Fs1, 504.344177246094, 0.270110666751862, 354.018524169922, 38.8755645751953, 31.2261753082275, 11.2717304229736, 2.0, 0.0949475988745689, 4.60008239746094, 0.148331180214882, 47.5338249206543, 0.198588684201241, 0.801411330699921, 1.0, 1.17801892757416, -0.282499969005585, 1.14003825187683, 110.664360046387, 446.589752197266, 0.905052423477173, -0.0334646105766296, 0.0362981073558331, -157.424270629883, 635.291015625, 61.6681709289551, -18.6482925415039, 20.2272701263428, -87.7253265380859, -10.3918380737305, 52.9099426269531, 335.925415039062, 248.863983154297, 792.715270996094
InChI%3D1S%2FC6H14N2O2.ClH%2Fc1-8%282%2C3%294-5-10-6%287%299%3B%2Fh4-5H2%2C1-3H3%2C%28H-%2C7%2C9%29%3B1H, , , , , 22.3321056365967, , 3.0, , , , 26.5458946228027, , , 1.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC17H28N2O%2Fc1-6-12-19%288-3%2915%287-2%2917%2820%2918-16-13%284%2910-9-11-14%2816%295%2Fh9-11%2C15H%2C6-8%2C12H2%2C1-5H3%2C%28H%2C18%2C20%29, 566.646057128906, 0.24301466345787, 411.441467285156, 27.3831253051758, 33.909797668457, 10.5255670547485, 3.0, 0.0454278700053692, 2.85828280448914, 0.15358629822731, 51.5922050476074, 0.181802675127983, 0.818197309970856, 1.0, 1.52554202079773, -0.259444236755371, 1.1676207780838, 107.920356750488, 485.692260742188, 0.954572141170502, -0.0162593461573124, 0.0298702772706747, -154.009368896484, 693.114440917969, 64.0628890991211, -9.65175247192383, 17.731372833252, -91.4219055175781, -5.7294020652771, 26.9665565490723, 377.771881103516, 288.313049316406, 847.123840332031
InChI%3D1S%2FC27H44O2%2Fc1-19-10-13-23%2828%2918-22%2819%2912-11-21-9-7-17-27%285%2924%2814-15-25%2821%2927%2920%282%298-6-16-26%283%2C4%2929%2Fh11-12%2C20%2C23-25%2C28-29H%2C1%2C6-10%2C13-18H2%2C2-5H3%2Fb21-11%2B%2C22-12%3F%2Ft20-%2C23%2B%2C24-%2C25%2B%2C27%3F%2Fm1%2Fs1, 681.694641113281, 0.210988208651543, 908.937255859375, 50.5640830993652, 48.1011085510254, 18.8150768280029, 2.0, 0.105680413544178, 6.78382730484009, 0.113255649805069, 78.462890625, 0.158273234963417, 0.841726779937744, 2.0, 1.01971685886383, -0.294154852628708, 1.56437063217163, 120.643684387207, 641.605773925781, 0.894319593906403, -0.033952746540308, 0.0323826000094414, -224.219375610352, 1192.44067382812, 91.9605865478516, -25.880464553833, 24.6836204528809, -170.911087036133, -19.7273693084717, 80.5548400878906, 520.962097167969, 489.063629150391, 1416.66003417969
InChI%3D1S%2FC7H11NO7P2%2Fc9-7%2816%2810%2C11%2912%2C17%2813%2C14%2915%294-6-2-1-3-8-5-6%2Fh1-3%2C5%2C9H%2C4H2%2C%28H2%2C10%2C11%2C12%29%28H2%2C13%2C14%2C15%29, 148.595504760742, 0.145137280225754, 260.192474365234, 84.4255447387695, 30.2212772369385, 13.5236988067627, 8.0, 0.657910704612732, 2.74454116821289, 0.140585422515869, 33.6287231445312, 0.454813539981842, 0.545186460018158, 5.0, 0.061956912279129, -1.15040493011475, 1.3789941072464, 197.56022644043, 236.816101074219, 0.342089295387268, -0.122686110436916, 0.0716742500662804, -499.708679199219, 599.00244140625, 85.8154907226562, -53.2919425964355, 31.1335983276367, -217.061614990234, -23.1487598419189, 285.780822753906, 39.2558708190918, 102.867309570312, 1098.71105957031
InChI%3D1S%2FC46H78N2O15%2Fc1-13-35%2850%2960-34-24-36%2851%2956-27%283%2917-15-14-16-18-33%2861-37-20-19-32%2847%288%299%2928%284%2957-37%2926%282%2923-31%2821-22-49%2942%2843%2834%2955-12%2963-45-40%2852%2939%2848%2810%2911%2941%2829%285%2959-45%2962-38-25-46%287%2C54%2944%2853%2930%286%2958-38%2Fh14-16%2C18%2C22%2C26-34%2C37-45%2C52-54H%2C13%2C17%2C19-21%2C23-25H2%2C1-12H3%2Fb15-14-%2C18-16-%2Ft26%3F%2C27-%2C28-%2C29-%2C30%2B%2C31%3F%2C32%2B%2C33%2B%2C34-%2C37-%2C38%2B%2C39-%2C40-%2C41-%2C42%2B%2C43%2B%2C44%2B%2C45%3F%2C46-%2Fm1%2Fs1, , , , , 109.34814453125, , 17.0, , , , 147.199859619141, , , 3.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC3H11NO7P2%2Fc4-2-1-3%285%2C12%286%2C7%298%2913%289%2C10%2911%2Fh5H%2C1-2%2C4H2%2C%28H2%2C6%2C7%2C8%29%28H2%2C9%2C10%2C11%29, 106.231285095215, 0.148418948054314, 186.952453613281, 82.2189865112305, 28.2412776947021, 10.8868961334229, 8.0, 0.722494125366211, 2.49804067611694, 0.143559873104095, 26.5887222290039, 0.484517633914948, 0.515482366085052, 6.0, 0.0, -1.19913053512573, 1.27576506137848, 185.47688293457, 197.330413818359, 0.277505904436111, -0.140486776828766, 0.0742922723293304, -459.035949707031, 488.372222900391, 71.0019073486328, -53.7793617248535, 28.439624786377, -175.722320556641, -20.5871334075928, 276.576019287109, 11.8535318374634, 75.5395278930664, 947.408142089844
InChI%3D1S%2FC16H14N2O4%2Fc1-7%282%298-3-4-12-9%285-8%2913%2819%2910-6-11%2816%2820%2921%2914%2817%2918-15%2810%2922-12%2Fh3-7H%2C1-2H3%2C%28H2%2C17%2C18%29%28H%2C20%2C21%29, , , , , 19.7968978881836, , 5.0, , , , 42.9031028747559, , , 2.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC41H64O14%2Fc1-19-36%2847%2928%2842%2915-34%2850-19%2954-38-21%283%2952-35%2817-30%2838%2944%2955-37-20%282%2951-33%2816-29%2837%2943%2953-24-8-10-39%284%2923%2813-24%296-7-26-27%2839%2914-31%2845%2940%285%2925%289-11-41%2826%2C40%2948%2922-12-32%2846%2949-18-22%2Fh12%2C19-21%2C23-31%2C33-38%2C42-45%2C47-48H%2C6-11%2C13-18H2%2C1-5H3%2Ft19-%2C20-%2C21-%2C23-%2C24%2B%2C25-%2C26%3F%2C27%2B%2C28%2B%2C29%2B%2C30%2B%2C31-%2C33%2B%2C34%2B%2C35%2B%2C36-%2C37-%2C38-%2C39%2B%2C40%2B%2C41%3F%2Fm1%2Fs1, 744.59375, 0.0697858408093452, 4675.98046875, 118.916900634766, 84.3352508544922, 47.0668296813965, 14.0, 0.287774503231049, 1.66545927524567, 0.0509923733770847, 126.06275177002, 0.237933248281479, 0.762066781520844, 6.0, 0.442605018615723, -1.33576810359955, 4.27827739715576, 248.746505737305, 796.700134277344, 0.712225496768951, -0.0706837698817253, 0.043063685297966, -1396.47424316406, 4472.7109375, 260.051208496094, -73.896110534668, 45.0207862854004, -1459.93933105469, -77.2544479370117, 300.852905273438, 547.95361328125, 832.907470703125, 5869.18505859375
InChI%3D1S%2FC16H18N2%2Fc1-18-10-14%2812-6-3-2-4-7-12%2913-8-5-9-16%2817%2915%2813%2911-18%2Fh2-9%2C14H%2C10-11%2C17H2%2C1H3, 525.476318359375, 0.259730607271194, 255.754272460938, 36.8352813720703, 20.9977264404297, 13.119927406311, 2.0, 0.0442479625344276, 3.71010327339172, 0.106677837669849, 42.3622741699219, 0.272760957479477, 0.727239012718201, 1.0, 2.5274875164032, -0.317330718040466, 0.846071541309357, 149.965072631836, 399.838928222656, 0.955752015113831, -0.0235945284366608, 0.043402586132288, -174.469696044922, 465.173522949219, 82.4514007568359, -12.9723663330078, 23.8629169464111, -95.9241409301758, -7.13225889205933, 24.3277072906494, 249.873870849609, 219.833053588867, 639.643249511719
InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2, 365.804870605469, 0.326152205467224, 92.7153167724609, 17.2118339538574, 25.3984832763672, 4.82661867141724, 3.0, 0.0388478972017765, 2.18055653572083, 0.157511442899704, 28.3915157318115, 0.168455079197884, 0.831544935703278, 0.0, 0.0, -0.129668712615967, 0.640083730220795, 64.1123123168945, 316.477661132812, 0.961152076721191, -0.0119022987782955, 0.0333217866718769, -49.3506126403809, 243.609466552734, 24.4005031585693, -4.52989530563354, 12.6819381713867, -18.7823486328125, -1.72403287887573, 14.785120010376, 252.365341186523, 120.448226928711, 292.960083007812
InChI%3D1S%2FC10H12ClNO2%2Fc11-9-3-1-7%282-4-9%298%286-12%295-10%2813%2914%2Fh1-4%2C8H%2C5-6%2C12H2%2C%28H%2C13%2C14%29, 360.263702392578, 0.257530182600021, 178.437240600586, 63.4043312072754, 13.8364839553833, 12.737678527832, 3.0, 0.2601378262043, 8.68365383148193, 0.201591148972511, 30.4855155944824, 0.415365993976593, 0.584634006023407, 2.0, 6.59969997406006, -0.534678816795349, 0.752568662166595, 202.255630493164, 284.677917480469, 0.739862143993378, -0.0764896273612976, 0.0537218414247036, -260.353057861328, 366.450927734375, 98.4850540161133, -37.2453651428223, 26.1589679718018, -126.774642944336, -18.1360168457031, 126.669830322266, 82.4222717285156, 138.619216918945, 626.804016113281
InChI%3D1S%2FC12H14N4O3S%2Fc1-8-14-11%287-12%2815-8%2919-2%2916-20%2817%2C18%2910-5-3-9%2813%294-6-10%2Fh3-7H%2C13H2%2C1-2H3%2C%28H%2C14%2C15%2C16%29, 434.708282470703, 0.183259978890419, 396.392242431641, 62.6512260437012, 26.3368988037109, 15.546028137207, 6.0, 0.242547482252121, 4.02387666702271, 0.135888412594795, 40.1611022949219, 0.335592180490494, 0.664407849311829, 2.0, 0.191253900527954, -0.607879042625427, 1.20348346233368, 192.599136352539, 381.309173583984, 0.757452547550201, -0.0619667358696461, 0.0471991784870625, -348.866851806641, 690.689147949219, 110.534240722656, -35.5632247924805, 27.0879993438721, -200.217575073242, -20.4100303649902, 139.200012207031, 188.710037231445, 218.836502075195, 1039.55603027344
InChI%3D1S%2FC16H15N5O7S2%2Fc1-2-6-4-29-14-10%2813%2825%2921%2814%2911%286%2915%2826%2927%2919-12%2824%299%2820-28-3-8%2822%2923%297-5-30-16%2817%2918-7%2Fh2%2C5%2C10%2C14H%2C1%2C3-4H2%2C%28H2%2C17%2C18%29%28H%2C19%2C24%29%28H%2C22%2C23%29%28H%2C26%2C27%29%2Fb20-9%2B%2Ft10-%2C14-%2Fm1%2Fs1, 481.012023925781, 0.096696674823761, 979.13916015625, 114.55322265625, 31.8945198059082, 26.9253158569336, 10.0, 0.350172966718674, 0.264365911483765, 0.0851398035883904, 56.409481048584, 0.496922522783279, 0.503077447414398, 5.0, 0.431082636117935, -1.76515114307404, 1.78701448440552, 367.829772949219, 372.3857421875, 0.649827003479004, -0.105615526437759, 0.0491410531103611, -1306.59228515625, 1322.77587890625, 272.273284912109, -78.1782531738281, 36.3749694824219, -967.159851074219, -57.8687515258789, 259.203460693359, 4.55598020553589, 275.645690917969, 2629.3681640625
InChI%3D1S%2FC12H11N7%2Fc13-9-7%286-4-2-1-3-5-6%2916-8-10%2814%2918-12%2815%2919-11%288%2917-9%2Fh1-5H%2C%28H6%2C13%2C14%2C15%2C17%2C18%2C19%29, 410.02734375, 0.139427900314331, 418.027404785156, 72.7778854370117, 20.5645198822021, 20.016170501709, 7.0, 0.212693989276886, 0.932173430919647, 0.0840854421257973, 40.1554794311523, 0.315711677074432, 0.684288322925568, 7.0, 3.77050852775574, -0.711078822612762, 1.54122567176819, 164.421997070312, 356.375946044922, 0.787306010723114, -0.0659453943371773, 0.0737976357340813, -370.328369140625, 802.667114257812, 85.6306381225586, -34.3442268371582, 38.4336585998535, -192.866256713867, -17.8864040374756, 110.77059173584, 191.953964233398, 185.599868774414, 1172.99548339844
InChI%3D1S%2FC16H17N5O7S2%2Fc1-6%2822%2928-3-7-4-29-14-10%2813%2824%2921%2814%2911%287%2915%2825%2926%2919-12%2823%299%2820-27-2%298-5-30-16%2817%2918-8%2Fh5%2C10%2C14H%2C3-4H2%2C1-2H3%2C%28H2%2C17%2C18%29%28H%2C19%2C23%29%28H%2C25%2C26%29%2Fb20-9-%2Ft10%3F%2C14-%2Fm1%2Fs1, 444.421325683594, 0.101460158824921, 877.338745117188, 93.2160186767578, 35.9969329833984, 21.2830963134766, 10.0, 0.32250502705574, 2.12665009498596, 0.089262954890728, 57.7430686950684, 0.39774489402771, 0.60225510597229, 4.0, 0.0, -1.34652304649353, 2.03887057304382, 260.91162109375, 395.065673828125, 0.677494943141937, -0.0926421582698822, 0.0494603514671326, -883.28857421875, 1337.45288085938, 171.152099609375, -60.7711524963379, 32.4448661804199, -579.417236328125, -39.8644943237305, 211.55598449707, 134.154067993164, 259.154113769531, 2220.74145507812
InChI%3D1S%2FC14H18Cl2N2O6S.ClH%2Fc1-25%2822%2C23%299-4-2-8%283-5-9%2912%2820%2910%287-24-11%2819%296-17%2918-14%2821%2913%2815%2916%3B%2Fh2-5%2C10%2C12-13%2C20H%2C6-7%2C17H2%2C1H3%2C%28H%2C18%2C21%29%3B1H%2Ft10-%2C12%2B%3B%2Fm0.%2Fs1, , , , , 32.0409317016602, , 8.0, , , , 53.7610664367676, , , 3.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC12H11I3N2O4%2Fc1-4%2818%2916-10-7%2813%296%2812%2820%2921%298%2814%2911%289%2810%2915%2917%283%295%282%2919%2Fh1-3H3%2C%28H%2C16%2C18%29%28H%2C20%2C21%29, 438.485534667969, 0.195691406726837, 300.187683105469, 71.6914825439453, 28.0112762451172, 9.88031005859375, 6.0, 0.308085739612579, 5.60093450546265, 0.164572179317474, 49.9127235412598, 0.579906105995178, 0.420093923807144, 2.0, 0.34158781170845, -1.03180623054504, 0.747458159923553, 367.502807617188, 266.225341796875, 0.691914260387421, -0.0885248929262161, 0.0246016699820757, -653.884643554688, 473.685272216797, 232.896865844727, -56.100715637207, 15.5907707214355, -414.385101318359, -35.5526008605957, 195.242599487305, -101.277458190918, 168.714477539062, 1127.56994628906
InChI%3D1S%2FC8H14N2O2%2Fc1-2-6%288%289%2912%2910-5-3-4-7%2810%2911%2Fh6H%2C2-5H2%2C1H3%2C%28H2%2C9%2C12%29%2Ft6-%2Fm0%2Fs1, 269.573974609375, 0.273573517799377, 137.382339477539, 42.2095031738281, 18.24289894104, 6.48650360107422, 4.0, 0.287915021181107, 5.91341686248779, 0.172679513692856, 27.2191028594971, 0.244703203439713, 0.75529682636261, 2.0, 3.86204481124878, -0.310570776462555, 0.958602607250214, 92.6372833251953, 285.932678222656, 0.712084949016571, -0.0662368386983871, 0.0452603995800018, -117.572769165039, 362.898132324219, 35.0696907043457, -25.0752754211426, 17.1342277526855, -44.5095176696777, -9.49274635314941, 108.995979309082, 193.295394897461, 108.24552154541, 480.470916748047
InChI%3D1S%2FC11H18N2O3%2Fc1-4-6-7%283%2911%285-2%298%2814%2912-10%2816%2913-9%2811%2915%2Fh7H%2C4-6H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29, 308.701782226562, 0.212592348456383, 207.972702026367, 49.5572128295898, 23.2757263183594, 6.48002099990845, 5.0, 0.297493278980255, 4.92827272415161, 0.227395102381706, 35.9682731628418, 0.340309232473373, 0.659690737724304, 2.0, 1.32298481464386, -0.555600106716156, 1.07703292369843, 149.541732788086, 289.887237548828, 0.702506721019745, -0.0792181566357613, 0.0335582308471203, -244.146774291992, 473.279449462891, 65.7129669189453, -34.8107528686523, 14.7464590072632, -107.285163879395, -15.2968521118164, 130.727157592773, 140.345489501953, 127.384841918945, 717.426208496094
InChI%3D1S%2FCH3O5P.3Na%2Fc2-1%283%297%284%2C5%296%3B%3B%3B%2Fh%28H%2C2%2C3%29%28H2%2C4%2C5%2C6%29%3B%3B%3B%2Fq%3B3%2A%2B1%2Fp-3, , , , , 12.2700004577637, , 5.0, , , , 80.1999969482422, , , 0.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC8H12N2O3%2Fc1-3-8%284-2%295%2811%299-7%2813%2910-6%288%2912%2Fh3-4H2%2C1-2H3%2C%28H2%2C9%2C10%2C11%2C12%2C13%29, 227.796661376953, 0.234970092773438, 120.485992431641, 48.7545204162598, 16.7164840698242, 5.18876123428345, 5.0, 0.377481877803802, 6.33033037185669, 0.251325368881226, 26.6875152587891, 0.390865981578827, 0.609134018421173, 2.0, 1.27251887321472, -0.577378869056702, 0.899799764156342, 143.028717041016, 222.899047851562, 0.622518122196198, -0.0944852605462074, 0.0387501157820225, -211.278961181641, 329.261688232422, 52.3381767272949, -34.574779510498, 14.1797428131104, -77.3128356933594, -12.6518716812134, 138.131103515625, 79.8703308105469, 81.5649490356445, 540.540649414062
InChI%3D1S%2FC11H11NO2%2Fc1-12-10%2813%297-9%2811%2812%2914%298-5-3-2-4-6-8%2Fh2-6%2C9H%2C7H2%2C1H3, 328.168334960938, 0.2585389316082, 119.060722351074, 41.0242309570312, 15.9212770462036, 5.77641725540161, 3.0, 0.210751369595528, 11.265230178833, 0.200405552983284, 29.3987236022949, 0.363766938447952, 0.63623309135437, 0.0, 0.642853379249573, -0.393740236759186, 0.688656747341156, 151.253723144531, 264.544708251953, 0.789248645305634, -0.0652524903416634, 0.0334112606942654, -163.716567993164, 286.342407226562, 62.8910598754883, -27.1318836212158, 13.8923501968384, -68.0730972290039, -11.2813949584961, 87.6300888061523, 113.290992736816, 109.997276306152, 450.058990478516
InChI%3D1S%2FC19H23ClN2%2Fc1-21%282%2912-5-13-22-18-7-4-3-6-15%2818%298-9-16-10-11-17%2820%2914-19%2816%2922%2Fh3-4%2C6-7%2C10-11%2C14H%2C5%2C8-9%2C12-13H2%2C1-2H3, 682.318420410156, 0.263318210840225, 354.831726074219, 39.468807220459, 29.5237617492676, 14.4198169708252, 2.0, 0.00489673996344209, 0.884111225605011, 0.0632350519299507, 53.1562385559082, 0.356515556573868, 0.64348441362381, 0.0, 0.298298537731171, -0.418143182992935, 0.754717767238617, 244.454162597656, 441.221832275391, 0.995103240013123, -0.0268913228064775, 0.0306705702096224, -286.710723876953, 517.491821289062, 167.616348266602, -18.4387340545654, 21.0300731658936, -196.590667724609, -12.6429977416992, 3.357577085495, 196.767669677734, 302.535217285156, 804.202575683594
InChI%3D1S%2FC22H30N6O4S%2Fc1-5-7-17-19-20%2827%284%2925-17%2922%2829%2924-21%2823-19%2916-14-15%288-9-18%2816%2932-6-2%2933%2830%2C31%2928-12-10-26%283%2911-13-28%2Fh8-9%2C14H%2C5-7%2C10-13H2%2C1-4H3%2C%28H%2C23%2C24%2C29%29, 614.554260253906, 0.120852559804916, 1200.5341796875, 55.3675155639648, 55.3054504394531, 18.7996692657471, 9.0, 0.161683976650238, 0.347616106271744, 0.0851853042840958, 75.4325485229492, 0.218174681067467, 0.781825304031372, 3.0, 0.137020170688629, -0.623396337032318, 2.23393034934998, 159.939895629883, 573.141906738281, 0.838316023349762, -0.040545005351305, 0.0349820554256439, -457.000518798828, 1637.65368652344, 117.2490234375, -29.722806930542, 25.6447086334229, -335.018768310547, -21.789249420166, 118.52758026123, 413.202026367188, 420.159912109375, 2094.654296875
InChI%3D1S%2FC19H22N2O3%2Fc1-2-3-14-17%2819%2823%2924%2918%2822%2921%2816-12-8-5-9-13-16%2920-15-10-6-4-7-11-15%2Fh4-13%2C17%2C20H%2C2-3%2C14H2%2C1H3%2C%28H%2C23%2C24%29, 543.133056640625, 0.167782694101334, 536.655212402344, 59.3748893737793, 27.2865543365479, 14.8507919311523, 5.0, 0.172600612044334, 5.19874715805054, 0.137314781546593, 52.715446472168, 0.368574261665344, 0.631425738334656, 2.0, 0.518203794956207, -0.726969182491302, 1.24541258811951, 241.944671630859, 414.489288330078, 0.827399373054504, -0.0559865199029446, 0.0344641469419003, -477.207275390625, 817.531127929688, 158.820709228516, -36.7514533996582, 22.6234359741211, -313.255065917969, -24.1249027252197, 113.300910949707, 172.544616699219, 272.084869384766, 1294.73840332031
InChI%3D1S%2FC17H20BrNO%2Fc1-19%282%2912-13-20-17%2814-6-4-3-5-7-14%2915-8-10-16%2818%2911-9-15%2Fh3-11%2C17H%2C12-13H2%2C1-2H3, 623.224548339844, 0.27839070558548, 330.455780029297, 40.0151901245117, 27.0501403808594, 13.1080904006958, 2.0, 0.0203006844967604, 1.08617043495178, 0.0820740386843681, 48.2078590393066, 0.380188226699829, 0.619811773300171, 0.0, 0.0, -0.500897347927094, 0.816600918769836, 241.852416992188, 394.286163330078, 0.979699313640594, -0.0305113941431046, 0.0323918648064137, -318.64013671875, 519.471374511719, 153.851654052734, -19.4094753265381, 20.6057147979736, -202.699279785156, -12.3471155166626, 12.9140481948853, 152.43376159668, 250.820648193359, 838.111511230469
InChI%3D1S%2FC18H29NO3%2Fc1-14%282%2919-11-17%2820%2913-22-18-7-5-15%286-8-18%299-10-21-12-16-3-4-16%2Fh5-8%2C14%2C16-17%2C19-20H%2C3-4%2C9-13H2%2C1-2H3, 763.642517089844, 0.208888083696365, 949.774658203125, 52.4744606018066, 36.1950035095215, 23.7208080291748, 3.0, 0.0733926445245743, 4.84240102767944, 0.112976118922234, 54.5229988098145, 0.248722717165947, 0.751277267932892, 2.0, 1.88444447517395, -0.462963819503784, 1.39840149879456, 204.979202270508, 619.148193359375, 0.926607370376587, -0.0287474058568478, 0.0349253490567207, -381.541168212891, 1152.4609375, 168.928970336914, -23.6915245056152, 28.78293800354, -314.438537597656, -19.5248336791992, 60.4848861694336, 414.168975830078, 510.256988525391, 1534.00207519531
InChI%3D1S%2FC31H36N2O11.Na%2Fc1-14%282%297-8-16-13-17%289-11-19%2816%2934%2927%2837%2933-21-22%2835%2918-10-12-20%2815%283%2924%2818%2942-28%2821%2938%2941-29-23%2836%2925%2843-30%2832%2939%2926%2840-6%2931%284%2C5%2944-29%3B%2Fh7%2C9-13%2C23%2C25-26%2C29%2C34-36H%2C8H2%2C1-6H3%2C%28H2%2C32%2C39%29%28H%2C33%2C37%29%3B%2Fq%3B%2B1%2Fp-1%2Ft23-%2C25%2B%2C26-%2C29%3F%3B%2Fm1.%2Fs1, , , , , 53.5626602172852, , 10.0, , , , 113.853340148926, , , 5.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC12H17NO%2Fc1-10-12%2814-9-8-13%2810%292%2911-6-4-3-5-7-11%2Fh3-7%2C10%2C12H%2C8-9H2%2C1-2H3, 417.300506591797, 0.354746252298355, 149.201705932617, 27.5048561096191, 22.4805183410645, 7.00873327255249, 2.0, 0.0422458536922932, 4.89984369277954, 0.0942673683166504, 34.357479095459, 0.246221974492073, 0.753778040409088, 0.0, 0.0, -0.256724536418915, 0.785930335521698, 107.280715942383, 328.426605224609, 0.957754135131836, -0.0262079164385796, 0.0369189903140068, -111.856758117676, 342.435607910156, 46.7429962158203, -11.418981552124, 16.0858745574951, -48.7368087768555, -4.97533416748047, 18.4068279266357, 221.145889282227, 143.097885131836, 454.292358398438
InChI%3D1S%2FC12H15N3O2S2%2Fc1-12%282%2C3%2910-13-14-11%2818-10%2915-19%2816%2C17%299-7-5-4-6-8-9%2Fh4-8H%2C1-3H3%2C%28H%2C14%2C15%29, 541.501647949219, 0.147189274430275, 323.954956054688, 46.0666198730469, 27.5673122406006, 11.2845106124878, 5.0, 0.117158681154251, 5.53734588623047, 0.176148474216461, 42.4926872253418, 0.384863644838333, 0.615136325359344, 2.0, 0.177083760499954, -0.538748323917389, 0.861093699932098, 236.060882568359, 377.301483154297, 0.882841289043427, -0.0451100915670395, 0.0299949739128351, -330.447937011719, 528.162475585938, 144.79084777832, -27.6688327789307, 18.3977870941162, -202.684310913086, -16.971019744873, 71.860725402832, 141.240600585938, 231.42253112793, 858.6103515625
InChI%3D1S%2FC35H36ClNO3S%2Fc1-34%282%2C40%2930-9-4-3-7-25%2830%2913-17-32%2841-23-35%2818-19-35%2922-33%2838%2939%2927-8-5-6-24%2820-27%2910-15-29-16-12-26-11-14-28%2836%2921-31%2826%2937-29%2Fh3-12%2C14-16%2C20-21%2C32%2C40H%2C13%2C17-19%2C22-23H2%2C1-2H3%2C%28H%2C38%2C39%29, 774.009460449219, 0.148783251643181, 1278.78002929688, 69.7194213867188, 44.3334503173828, 27.0691967010498, 4.0, 0.113286569714546, 0.881332993507385, 0.100221134722233, 94.1905517578125, 0.351644724607468, 0.64835524559021, 2.0, 0.299422860145569, -0.910250604152679, 1.67830121517181, 306.949615478516, 565.947326660156, 0.886713445186615, -0.0443450547754765, 0.0355262532830238, -794.554992675781, 1464.98400878906, 267.935394287109, -38.7086639404297, 31.0107574462891, -693.564636230469, -33.7886772155762, 98.8875045776367, 258.997711181641, 494.013732910156, 2259.5390625
InChI%3D1S%2FC9H13NO3%2Fc1-10-5-9%2813%296-2-3-7%2811%298%2812%294-6%2Fh2-4%2C9-13H%2C5H2%2C1H3%2Ft9-%2Fm0%2Fs1, 286.566040039062, 0.248368144035339, 195.516357421875, 62.0533714294434, 14.8716907501221, 11.2029800415039, 2.0, 0.353480577468872, 5.28371238708496, 0.140024498105049, 28.0143089294434, 0.360513299703598, 0.639486730098724, 4.0, 2.9985044002533, -0.561030626296997, 0.995168924331665, 159.795455932617, 283.448822021484, 0.646519422531128, -0.0829754993319511, 0.0570226386189461, -248.673614501953, 441.102935791016, 70.8284225463867, -36.7784156799316, 25.2749576568604, -110.223159790039, -16.3018226623535, 156.678237915039, 123.653366088867, 125.637069702148, 689.776550292969
InChI%3D1S%2FC12H19NO3%2Fc1-12%282%2C3%2913-7-11%2816%298-4-9%2814%296-10%2815%295-8%2Fh4-6%2C11%2C13-16H%2C7H2%2C1-3H3, 358.117218017578, 0.237814456224442, 303.876068115234, 66.6369781494141, 21.4309329986572, 12.9484443664551, 2.0, 0.320867747068405, 5.43169403076172, 0.134002491831779, 37.2950668334961, 0.327590346336365, 0.672409653663635, 4.0, 2.94069409370422, -0.532417058944702, 1.09283554553986, 172.743591308594, 354.572296142578, 0.679132223129272, -0.0798033848404884, 0.0465667471289635, -280.751983642578, 576.26953125, 91.0904388427734, -42.0815925598145, 24.5553855895996, -148.044967651367, -22.1902904510498, 169.198654174805, 181.828704833984, 186.971603393555, 857.021545410156
InChI%3D1S%2FC47H73NO17%2Fc1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34%2864-46-44%2858%2941%2848%2943%2857%2930%284%2963-46%2924-38-40%2845%2859%2960%2937%2854%2926-47%2861%2C65-38%2925-33%2851%2922-36%2853%2935%2852%2920-19-31%2849%2921-32%2850%2923-39%2855%2962-29%283%2928%282%2942%2827%2956%2Fh5-18%2C27-38%2C40-44%2C46%2C49-54%2C56-58%2C61H%2C19-26%2C48H2%2C1-4H3%2C%28H%2C59%2C60%29%2Fb6-5%2B%2C9-7%2B%2C10-8%2B%2C13-11%2B%2C14-12%2B%2C17-15%2B%2C18-16%2B%2Ft27-%2C28-%2C29-%2C30%2B%2C31%2B%2C32%2B%2C33-%2C34-%2C35%2B%2C36%2B%2C37-%2C38-%2C40%2B%2C41-%2C42%2B%2C43%2B%2C44%3F%2C46-%2C47%2B%2Fm0%2Fs1, , , , , 88.7241134643555, , 18.0, , , , 146.1298828125, , , 12.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC15H12N2O%2Fc16-15%2818%2917-13-7-3-1-5-11%2813%299-10-12-6-2-4-8-14%2812%2917%2Fh1-10H%2C%28H2%2C16%2C18%29, 393.052825927734, 0.251727491617203, 182.047546386719, 55.8241233825684, 15.0984840393066, 11.8523998260498, 3.0, 0.207843467593193, 12.8610305786133, 0.165554642677307, 37.4035148620605, 0.444815993309021, 0.555184006690979, 2.0, 2.73948121070862, -0.592445492744446, 0.739443421363831, 220.709136962891, 275.471618652344, 0.792156517505646, -0.06436537951231, 0.0481422543525696, -293.960052490234, 366.897613525391, 109.511627197266, -31.9368629455566, 23.8872623443604, -145.857330322266, -15.8464574813843, 103.1279296875, 54.7624931335449, 136.683731079102, 660.857666015625
InChI%3D1S%2FC22H24N2O9.2H2O%2Fc1-21%2832%297-5-4-6-8%2825%299%287%2915%2826%2910-12%2821%2917%2828%2913-14%2824%282%293%2916%2827%2911%2820%2823%2931%2919%2830%2922%2813%2C33%2918%2810%2929%3B%3B%2Fh4-6%2C12-14%2C17%2C25%2C27-29%2C32-33H%2C1-3H3%2C%28H2%2C23%2C31%29%3B2%2A1H2%2Ft12%3F%2C13-%2C14%2B%2C17%2B%2C21-%2C22%2B%3B%3B%2Fm1..%2Fs1, , , , , 30.6737957000732, , 12.0, , , , 68.4122009277344, , , 10.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC9H11NO4%2Fc10-6%289%2813%2914%293-5-1-2-7%2811%298%2812%294-5%2Fh1-2%2C4%2C6%2C11-12H%2C3%2C10H2%2C%28H%2C13%2C14%29%2Ft6-%2Fm0%2Fs1, 201.106170654297, 0.200269684195518, 167.185882568359, 75.430793762207, 12.3232774734497, 11.1704654693604, 3.0, 0.511597156524658, 6.00573635101318, 0.154610201716423, 27.482723236084, 0.448004543781281, 0.551995456218719, 4.0, 0.753653764724731, -0.800298690795898, 0.986064195632935, 184.471649169922, 227.291244506836, 0.488402843475342, -0.117306351661682, 0.065883532166481, -329.533294677734, 406.024658203125, 75.9585800170898, -48.3024024963379, 27.1283931732178, -135.689590454102, -19.8891372680664, 210.656723022461, 42.8196067810059, 93.5901031494141, 735.557922363281
InChI%3D1S%2FC15H20N2O4S%2Fc1-11%2818%2912-7-9-14%2810-8-12%2922%2820%2C21%2917-15%2819%2916-13-5-3-2-4-6-13%2Fh7-10%2C13H%2C2-6H2%2C1H3%2C%28H2%2C16%2C17%2C19%29, 517.801452636719, 0.182856142520905, 620.998229980469, 78.0305557250977, 31.2781391143799, 23.9849910736084, 6.0, 0.29601001739502, 2.93184232711792, 0.134927898645401, 48.0438613891602, 0.373874753713608, 0.626125276088715, 2.0, 5.0052752494812, -0.685427784919739, 1.1478807926178, 274.993804931641, 460.530090332031, 0.70398998260498, -0.0617534704506397, 0.0443349257111549, -504.148498535156, 844.293762207031, 202.264511108398, -45.4211540222168, 32.6093978881836, -370.813262939453, -33.4083442687988, 217.722442626953, 185.536285400391, 338.730895996094, 1348.44226074219
InChI%3D1S%2FC22H28N6O3S%2Fc1-15%282%2924-19-5-4-8-23-21%2819%2927-9-11-28%2812-10-27%2922%2829%2920-14-16-13-17%2826-32%283%2C30%2931%296-7-18%2816%2925-20%2Fh4-8%2C13-15%2C24-26H%2C9-12H2%2C1-3H3, 632.065002441406, 0.112572759389877, 1158.38195800781, 70.6465301513672, 47.4902114868164, 27.5919742584229, 9.0, 0.2007125467062, 0.358078479766846, 0.087615467607975, 70.6297912597656, 0.263798862695694, 0.736201167106628, 3.0, 0.24798496067524, -0.663759469985962, 1.85239803791046, 208.608337402344, 582.17724609375, 0.799287438392639, -0.0452141277492046, 0.0441230274736881, -524.891418457031, 1464.849609375, 164.964462280273, -35.7546806335449, 34.8918533325195, -415.076568603516, -28.274284362793, 158.720596313477, 373.568908691406, 460.377349853516, 1989.74108886719
InChI%3D1S%2FC52H76O24%2Fc1-18-29%2872-34-14-30%2843%2858%2921%284%2968-34%2973-33-13-28%2854%2942%2857%2920%283%2967-33%2912-26-10-25-11-27%2849%2866-9%2948%2863%2941%2856%2919%282%2953%2950%2847%2862%2939%2825%2946%2861%2938%2826%2940%2818%2955%2976-36-16-31%2844%2859%2923%286%2970-36%2974-35-15-32%2845%2860%2922%285%2969-35%2975-37-17-52%288%2C65%2951%2864%2924%287%2971-37%2Fh10%2C12%2C19-24%2C27-28%2C30-37%2C41-45%2C49-51%2C53-61%2C64-65H%2C11%2C13-17H2%2C1-9H3%2Ft19-%2C20-%2C21-%2C22-%2C23-%2C24-%2C27%3F%2C28-%2C30-%2C31-%2C32-%2C33%2B%2C34%2B%2C35%2B%2C36%2B%2C37%2B%2C41%2B%2C42-%2C43%2B%2C44-%2C45-%2C49%2B%2C50%2B%2C51-%2C52%2B%2Fm1%2Fs1, , , , , 106.075729370117, , 21.0, , , , 161.444274902344, , , 11.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC24H29ClO4%2Fc1-12%2826%2924%2829-13%282%2927%298-6-16-14-10-20%2825%2919-11-21%2828%2915-9-18%2815%2923%2819%2C4%2917%2814%295-7-22%2816%2C24%293%2Fh10-11%2C14-18H%2C5-9H2%2C1-4H3%2Ft14%3F%2C15%3F%2C16-%2C17-%2C18-%2C22-%2C23-%2C24-%2Fm0%2Fs1, 556.985229492188, 0.170813784003258, 557.238037109375, 62.8188323974609, 36.9130020141602, 13.5480194091797, 4.0, 0.180371820926666, 0.0, 0.147010937333107, 66.9649963378906, 0.314919859170914, 0.685080170631409, 0.0, 0.221918195486069, -0.554684281349182, 1.20666635036469, 214.006423950195, 465.551971435547, 0.819628179073334, -0.0631032288074493, 0.0293374415487051, -376.940368652344, 820.000244140625, 145.429870605469, -42.8823280334473, 19.9365043640137, -256.152984619141, -29.1410465240479, 122.573188781738, 251.545532226562, 316.369750976562, 1196.94067382812
InChI%3D1S%2FC21H28O5%2Fc1-19-7-5-13%2823%299-12%2819%293-4-14-15-6-8-21%2826%2C17%2825%2911-22%2920%2815%2C2%2910-16%2824%2918%2814%2919%2Fh9%2C14-15%2C18%2C22%2C26H%2C3-8%2C10-11H2%2C1-2H3%2Ft14%3F%2C15-%2C18%2B%2C19-%2C20-%2C21-%2Fm0%2Fs1, 429.3837890625, 0.186901673674583, 550.413513183594, 78.2508392333984, 33.4837951660156, 14.0870933532715, 5.0, 0.31980174779892, 6.84505319595337, 0.101751439273357, 59.6402053833008, 0.335023432970047, 0.664976537227631, 2.0, 2.28921627998352, -0.695885300636292, 1.38123893737793, 211.487808227539, 419.77490234375, 0.68019825220108, -0.0886082798242569, 0.0353509522974491, -439.286437988281, 871.924621582031, 133.504364013672, -55.9351043701172, 22.3157386779785, -277.305145263672, -35.3097457885742, 201.878921508789, 208.287094116211, 264.988250732422, 1311.21105957031
InChI%3D1S%2FC30H53NO11%2Fc1-3-4-9-31-29-7-5-28%286-8-29%2930%2832%2942-27-26-41-25-24-40-23-22-39-21-20-38-19-18-37-17-16-36-15-14-35-13-12-34-11-10-33-2%2Fh5-8%2C31H%2C3-4%2C9-27H2%2C1-2H3, 786.488586425781, 0.0831399261951447, 3269.72192382812, 85.3757553100586, 78.7179718017578, 39.0329170227051, 12.0, 0.139582648873329, 1.34487104415894, 0.063912458717823, 98.0620269775391, 0.147220507264137, 0.852779507637024, 1.0, 0.349733144044876, -0.675578594207764, 3.91331028938293, 134.571044921875, 779.507019042969, 0.860417366027832, -0.0466850735247135, 0.0467158742249012, -617.531494140625, 3577.07080078125, 123.008430480957, -42.6737976074219, 42.7019538879395, -564.471984863281, -39.0071830749512, 127.58943939209, 644.935974121094, 712.530212402344, 4194.6025390625
InChI%3D1S%2FC40H48N2O6.2HI%2Fc1-41%282%2917-15-27-22-34%2844-6%2936-24-30%2827%2931%2841%2919-25-9-12-29%2813-10-25%2947-40-38-28%2823-37%2845-7%2939%2840%2946-8%2916-18-42%283%2C4%2932%2838%2920-26-11-14-33%2843-5%2935%2821-26%2948-36%3B%3B%2Fh9-14%2C21-24%2C31-32H%2C15-20H2%2C1-8H3%3B2%2A1H%2Fq%2B2%3B%3B%2Fp-2%2Ft31-%2C32%2B%3B%3B%2Fm0..%2Fs1, , , , , 69.2499389648438, , 0.0, , , , 120.118064880371, , , 0.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC11H10O2%2Fc1-7-6-10%2812%298-4-2-3-5-9%288%2911%287%2913%2Fh2-6%2C12-13H%2C1H3, 296.522888183594, 0.350703150033951, 93.9801330566406, 41.8499450683594, 10.9320697784424, 6.76920938491821, 0.0, 0.232157602906227, 9.66802406311035, 0.212343692779541, 27.631929397583, 0.385681301355362, 0.614318668842316, 2.0, 2.98289823532104, -0.395638585090637, 0.630178809165955, 148.941162109375, 237.235595703125, 0.767842411994934, -0.0629793480038643, 0.0453905761241913, -152.786422729492, 243.360412597656, 57.5176124572754, -24.3211612701416, 17.5287857055664, -59.0025672912598, -9.39226722717285, 89.6538696289062, 88.2944488525391, 91.614875793457, 396.146850585938
InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29, 216.001388549805, 0.338392823934555, 81.1952438354492, 48.8678398132324, 11.158863067627, 6.46424770355225, 2.0, 0.378191769123077, 11.8053779602051, 0.205735564231873, 22.7851371765137, 0.368213951587677, 0.631786048412323, 2.0, 4.41020202636719, -0.39215761423111, 0.67286890745163, 127.908767700195, 219.467437744141, 0.621808230876923, -0.0871074572205544, 0.053569532930851, -136.226226806641, 233.738647460938, 44.4324607849121, -30.2590579986572, 18.6087818145752, -47.3217506408691, -10.5112771987915, 131.37483215332, 91.5586776733398, 76.2377700805664, 369.964874267578
InChI%3D1S%2FC21H28O2%2Fc1-4-21%2823%2912-9-18-16-6-5-14-13-15%2822%297-10-19%2814%2C2%2917%2816%298-11-20%2818%2C21%293%2Fh1%2C13%2C16-18%2C23H%2C5-12H2%2C2-3H3%2Ft16%3F%2C17-%2C18-%2C19%3F%2C20%3F%2C21-%2Fm0%2Fs1, 516.699523925781, 0.26677992939949, 393.576263427734, 52.0713005065918, 31.5677967071533, 14.9000043869019, 2.0, 0.156911864876747, 4.64212703704834, 0.150120437145233, 57.234203338623, 0.258080631494522, 0.7419193983078, 1.0, 4.58626174926758, -0.364499866962433, 1.04784893989563, 158.168685913086, 454.696716308594, 0.843088150024414, -0.0452942326664925, 0.0396694503724575, -223.389358520508, 642.190368652344, 96.9361114501953, -27.7592678070068, 24.312032699585, -136.907608032227, -17.0126953125, 96.1658554077148, 296.528015136719, 278.667877197266, 865.579711914062
InChI%3D1S%2FC35H38Cl2N8O4%2Fc1-3-25%282%2945-34%2846%2944%2824-40-45%2929-7-5-27%286-8-29%2941-14-16-42%2817-15-41%2928-9-11-30%2812-10-28%2947-19-31-20-48-35%2849-31%2C21-43-23-38-22-39-43%2932-13-4-26%2836%2918-33%2832%2937%2Fh4-13%2C18%2C22-25%2C31H%2C3%2C14-17%2C19-21H2%2C1-2H3%2Ft25%3F%2C31-%2C35-%2Fm0%2Fs1, 774.479309082031, 0.0862398445606232, 2004.49243164062, 68.1799011230469, 64.8871078491211, 27.4466667175293, 11.0, 0.0820923745632172, 1.61605644226074, 0.0746995508670807, 107.30689239502, 0.291450411081314, 0.708549559116364, 3.0, 0.295999228954315, -1.15818285942078, 2.81567621231079, 245.909622192383, 597.834655761719, 0.91790759563446, -0.042252492159605, 0.0385538637638092, -977.210205078125, 2375.71069335938, 207.484848022461, -35.6503028869629, 32.5296020507812, -824.515563964844, -30.0797386169434, 69.2649765014648, 351.925048828125, 504.419616699219, 3352.9208984375
InChI%3D1S%2FC43H58N4O12%2Fc1-21-12-11-13-22%282%2942%2855%2945-33-28%2820-44-47-17-15-46%289%2916-18-47%2937%2852%2930-31%2838%2833%2953%2936%2851%2926%286%2940-32%2830%2941%2854%2943%288%2C59-40%2957-19-14-29%2856-10%2923%283%2939%2858-27%287%2948%2925%285%2935%2850%2924%284%2934%2821%2949%2Fh11-14%2C19-21%2C23-25%2C29%2C34-35%2C39%2C49-53H%2C15-18H2%2C1-10H3%2C%28H%2C45%2C55%29%2Fb12-11%2B%2C19-14%2B%2C22-13%3F%2C44-20%2B%2Ft21%3F%2C23-%2C24-%2C25-%2C29%3F%2C34%2B%2C35-%2C39-%2C43%2B%2Fm1%2Fs1, 852.916931152344, 0.0707463249564171, 5142.96826171875, 109.682800292969, 78.2660064697266, 47.6718330383301, 12.0, 0.226588860154152, 0.46944260597229, 0.0467022433876991, 128.377990722656, 0.236292153596878, 0.7637078166008, 6.0, 0.0704986825585365, -1.30840814113617, 4.22883939743042, 260.582733154297, 842.216186523438, 0.773411154747009, -0.0602600872516632, 0.0391984805464745, -1442.9111328125, 4663.5595703125, 287.370330810547, -66.4547576904297, 43.2280387878418, -1591.24072265625, -73.2862319946289, 249.881942749023, 581.633422851562, 928.795043945312, 6106.470703125
InChI%3D1S%2FC19H21NS%2Fc1-20-11-8-15%289-12-20%2919-16-5-3-2-4-14%2816%296-7-18-17%2819%2910-13-21-18%2Fh2-5%2C10%2C13H%2C6-9%2C11-12H2%2C1H3, 566.368041992188, 0.300928980112076, 266.842742919922, 30.902027130127, 31.5901756286621, 10.6633653640747, 1.0, 0.0147051848471165, 2.5437068939209, 0.0617619454860687, 54.1098251342773, 0.203819781541824, 0.796180188655853, 0.0, 1.06298196315765, -0.206740364432335, 0.807588815689087, 117.159873962402, 457.661041259766, 0.985294818878174, -0.0214871559292078, 0.03227224573493, -118.838676452637, 464.218933105469, 67.345947265625, -12.3512659072876, 18.550760269165, -68.3109588623047, -7.09976577758789, 8.45284748077393, 340.501159667969, 263.073120117188, 583.0576171875
InChI%3D1S%2FC8H11NO5S%2Fc1-8%282%296%287%2811%2912%299-4%2810%293-5%289%2915%288%2C13%2914%2Fh5-6H%2C3H2%2C1-2H3%2C%28H%2C11%2C12%29, 183.039947509766, 0.203130796551704, 126.712265014648, 56.5462913513184, 22.3972778320312, 5.13233137130737, 6.0, 0.515963971614838, 4.81306552886963, 0.171187236905098, 29.4247226715088, 0.454979866743088, 0.54502010345459, 1.0, 0.581429600715637, -0.739710688591003, 0.88609904050827, 172.052261352539, 206.101303100586, 0.484036028385162, -0.11364222317934, 0.0358903966844082, -279.724243164062, 335.081512451172, 65.0621719360352, -42.9742126464844, 13.5720815658569, -105.778717041016, -16.2508506774902, 195.113616943359, 34.0490493774414, 77.9379425048828, 614.805725097656
InChI%3D1S%2FC21H26ClNO%2Fc1-21%2817-7-4-3-5-8-17%2C18-10-12-19%2822%2913-11-18%2924-16-14-20-9-6-15-23%2820%292%2Fh3-5%2C7-8%2C10-13%2C20H%2C6%2C9%2C14-16H2%2C1-2H3%2Ft20-%2C21-%2Fm1%2Fs1, 659.097961425781, 0.255270719528198, 445.561462402344, 38.5701141357422, 32.7393836975098, 14.2749509811401, 2.0, 0.0120702683925629, 0.348951369524002, 0.081016331911087, 58.3786163330078, 0.300015270709991, 0.699984729290009, 0.0, 0.0764356255531311, -0.429056614637375, 1.00105929374695, 200.155380249023, 466.995269775391, 0.987929701805115, -0.0257411431521177, 0.0320720560848713, -286.245391845703, 667.857360839844, 133.533798217773, -17.1732215881348, 21.3968944549561, -190.968795776367, -11.4571256637573, 8.0526876449585, 266.839874267578, 311.556182861328, 954.102722167969
InChI%3D1S%2FC23H23N2S2.HI%2Fc1-3-24-18-12-8-10-14-20%2818%2926-22%2824%2916-6-5-7-17-23-25%284-2%2919-13-9-11-15-21%2819%2927-23%3B%2Fh5-17H%2C3-4H2%2C1-2H3%3B1H%2Fq%2B1%3B%2Fp-1, , , , , 34.0969696044922, , 1.0, , , , 69.8330307006836, , , 1.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC17H15ClN4S%2Fc1-3-11-8-13-16%2812-6-4-5-7-14%2812%2918%2919-9-15-21-20-10%282%2922%2815%2917%2813%2923-11%2Fh4-8H%2C3%2C9H2%2C1-2H3, 672.124938964844, 0.205608010292053, 449.928833007812, 51.4662132263184, 24.8113117218018, 16.7126541137695, 3.0, 0.0314493514597416, 0.1090018004179, 0.108072072267532, 50.0686874389648, 0.35049107670784, 0.649508953094482, 0.0, 1.0332111120224, -0.504173815250397, 0.934304594993591, 243.222991943359, 450.726196289062, 0.968550622463226, -0.0394593961536884, 0.0347048416733742, -349.871032714844, 648.359924316406, 168.784393310547, -27.3828144073486, 24.0833969116211, -242.792709350586, -19.0022811889648, 21.8242511749268, 207.503204345703, 312.781066894531, 998.23095703125
InChI%3D1S%2FC9H8ClN5S%2Fc10-5-1-2-6-8%2815-16-14-6%297%285%2913-9-11-3-4-12-9%2Fh1-2H%2C3-4H2%2C%28H2%2C11%2C12%2C13%29, 385.416748046875, 0.188079565763474, 178.774520874023, 39.1219062805176, 17.5920696258545, 8.18743324279785, 5.0, 0.108582548797131, 2.11605095863342, 0.109630115330219, 33.0879287719727, 0.311860948801041, 0.688139081001282, 4.0, 0.758498251438141, -0.433402597904205, 0.956327676773071, 134.837417602539, 297.526489257812, 0.891417443752289, -0.0466862879693508, 0.043797455728054, -187.387649536133, 413.481597900391, 58.2988357543945, -20.1854667663574, 18.9364395141602, -81.0196533203125, -8.72746658325195, 46.9471740722656, 162.689071655273, 128.639724731445, 600.869262695312
InChI%3D1S%2FC62H86N12O16%2Fc1-27%282%2942-59%2884%2973-23-17-19-36%2873%2957%2882%2969%2813%2925-38%2875%2971%2815%2948%2829%285%296%2961%2886%2988-33%2811%2944%2855%2880%2965-42%2967-53%2878%2935-22-21-31%289%2951-46%2835%2964-47-40%2841%2863%2950%2877%2932%2810%2952%2847%2990-51%2954%2879%2968-45-34%2812%2989-62%2887%2949%2830%287%298%2972%2816%2939%2876%2926-70%2814%2958%2883%2937-20-18-24-74%2837%2960%2885%2943%2828%283%294%2966-56%2845%2981%2Fh21-22%2C27-30%2C33-34%2C36-37%2C42-45%2C48-49H%2C17-20%2C23-26%2C63H2%2C1-16H3%2C%28H%2C65%2C80%29%28H%2C66%2C81%29%28H%2C67%2C78%29%28H%2C68%2C79%29%2Ft33-%2C34-%2C36-%2C37-%2C42%2B%2C43%2B%2C44%3F%2C45%3F%2C48-%2C49-%2Fm0%2Fs1, , , , , 132.105041503906, , 27.0, , , , 196.496963500977, , , 6.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC13H21N3O%2Fc1-3-16%284-2%2910-9-15-13%2817%2911-5-7-12%2814%298-6-11%2Fh5-8H%2C3-4%2C9-10%2C14H2%2C1-2H3%2C%28H%2C15%2C17%29, 543.967102050781, 0.211534351110458, 400.282318115234, 48.8539390563965, 25.8953475952148, 15.2378511428833, 4.0, 0.121506460011005, 7.79398107528687, 0.161562353372574, 40.9846534729004, 0.269809752702713, 0.730190217494965, 2.0, 0.701166689395905, -0.385762423276901, 1.04399466514587, 167.067398071289, 452.137023925781, 0.878493547439575, -0.039155375212431, 0.0397425405681133, -238.865798950195, 646.446105957031, 103.448875427246, -24.2451820373535, 24.608757019043, -147.906768798828, -15.0127248764038, 75.2373428344727, 285.069641113281, 279.965270996094, 885.311889648438
InChI%3D1S%2FC21H26NO3.BrH%2Fc1-4-22%283%2C5-2%2914-15-24-21%2823%2920-16-10-6-8-12-18%2816%2925-19-13-9-7-11-17%2819%2920%3B%2Fh6-13%2C20H%2C4-5%2C14-15H2%2C1-3H3%3B1H%2Fq%2B1%3B%2Fp-1, , , , , 35.8533821105957, , 2.0, , , , 60.8526191711426, , , 0.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC25H48N6O8%2Fc1-21%2832%2929%2837%2918-9-3-6-16-27-22%2833%2912-14-25%2836%2931%2839%2920-10-4-7-17-28-23%2834%2911-13-24%2835%2930%2838%2919-8-2-5-15-26%2Fh37-39H%2C2-20%2C26H2%2C1H3%2C%28H%2C27%2C33%29%28H%2C28%2C34%29, 556.986938476562, 0.0855084881186485, 1942.97985839844, 83.018928527832, 59.3079376220703, 29.1780548095703, 8.0, 0.284104466438293, 0.0, 0.0583852790296078, 89.0220642089844, 0.211864575743675, 0.788135409355164, 6.0, 1.39751327037811, -0.862849652767181, 3.20979738235474, 164.836624145508, 613.191589355469, 0.715895533561707, -0.0585022047162056, 0.0482020638883114, -671.321350097656, 2497.31298828125, 128.247543334961, -45.5163650512695, 37.5025672912598, -522.306945800781, -35.4130172729492, 221.041275024414, 448.35498046875, 477.080352783203, 3168.63427734375
InChI%3D1S%2FC5H4N4S%2Fc10-5-3-4%287-1-6-3%298-2-9-5%2Fh1-2H%2C%28H2%2C6%2C7%2C8%2C9%2C10%29, 257.989105224609, 0.245358869433403, 74.205696105957, 44.6173362731934, 12.7992420196533, 6.77978610992432, 4.0, 0.220441952347755, 3.28801894187927, 0.118748567998409, 20.100757598877, 0.384681046009064, 0.615318953990936, 2.0, 2.86338806152344, -0.42357662320137, 0.677534580230713, 127.307411193848, 203.635345458984, 0.779558062553406, -0.072916105389595, 0.0619027875363827, -140.179626464844, 224.225173950195, 42.1314659118652, -24.1310577392578, 20.4862804412842, -46.391429901123, -7.98599910736084, 72.9536743164062, 76.3279418945312, 67.3916473388672, 364.40478515625
InChI%3D1S%2FC13H21N5O4.C6H5NO2%2Fc1-15%284-5-19%296-9%2820%297-18-8-14-11-10%2818%2912%2821%2917%283%2913%2822%2916%2811%292%3B8-6%289%295-2-1-3-7-4-5%2Fh8-9%2C19-20H%2C4-7H2%2C1-3H3%3B1-4H%2C%28H%2C8%2C9%29, , , , , 41.8573837280273, , 12.0, , , , 62.1886177062988, , , 3.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC31H46O2%2Fc1-22%282%2912-9-13-23%283%2914-10-15-24%284%2916-11-17-25%285%2920-21-27-26%286%2930%2832%2928-18-7-8-19-29%2828%2931%2827%2933%2Fh7-8%2C18-20%2C22-24H%2C9-17%2C21H2%2C1-6H3%2Fb25-20%2B%2Ft23-%2C24-%2Fm1%2Fs1, 698.658630371094, 0.154380276799202, 840.421264648438, 39.1061515808105, 52.2035217285156, 16.2705764770508, 2.0, 0.0563515052199364, 3.67993330955505, 0.101735696196556, 86.8364791870117, 0.179532945156097, 0.820467054843903, 0.0, 0.383934050798416, -0.335482954978943, 1.53315997123718, 132.922622680664, 607.45751953125, 0.943648517131805, -0.0231369994580746, 0.0296820160001516, -248.38493347168, 1135.12121582031, 98.4132766723633, -17.1301765441895, 21.9759750366211, -183.899276733398, -12.6828422546387, 41.7215385437012, 474.534912109375, 449.74951171875, 1383.50622558594
InChI%3D1S%2FC21H43N5O7%2Fc1-9%2825-3%2913-6-5-10%2822%2919%2831-13%2932-16-11%2823%297-12%2824%2917%2814%2816%2927%2933-20-15%2828%2918%2826-4%2921%282%2C29%298-30-20%2Fh9-20%2C25-29H%2C5-8%2C22-24H2%2C1-4H3%2Ft9%3F%2C10-%2C11%2B%2C12-%2C13%2B%2C14%2B%2C15-%2C16%3F%2C17%3F%2C18-%2C19%3F%2C20%3F%2C21%3F%2Fm1%2Fs1, 554.93798828125, 0.0896623283624649, 1630.62927246094, 72.7272109985352, 54.0119018554688, 22.9476108551025, 12.0, 0.190167635679245, 1.28184759616852, 0.048805695027113, 76.7461013793945, 0.195576101541519, 0.804423868656158, 8.0, 0.465342909097672, -0.844281852245331, 3.47261476516724, 134.018615722656, 551.231811523438, 0.809832394123077, -0.0572627075016499, 0.0488696098327637, -578.544494628906, 2379.61083984375, 91.8363037109375, -39.2392921447754, 33.4879188537598, -396.447845458984, -26.8887424468994, 130.312438964844, 417.213195800781, 377.731811523438, 2958.1552734375
InChI%3D1S%2FC9H13NO2%2Fc1-2-9%2812-8%2810%2911%296-4-3-5-7-9%2Fh1H%2C3-7H2%2C%28H2%2C10%2C11%29, 314.650756835938, 0.263752907514572, 139.909301757812, 46.885066986084, 16.1276912689209, 8.86263179779053, 3.0, 0.223360806703568, 9.52443408966064, 0.224132537841797, 27.212308883667, 0.310018539428711, 0.689981460571289, 2.0, 1.09254324436188, -0.382981568574905, 0.852368891239166, 125.602172851562, 279.541900634766, 0.77663916349411, -0.0617306530475616, 0.0539937801659107, -155.162704467773, 345.332214355469, 50.8869743347168, -25.0098075866699, 21.8752593994141, -62.8632507324219, -10.1325750350952, 90.4933090209961, 153.939712524414, 113.254737854004, 500.494903564453
InChI%3D1S%2FC22H29FO5%2Fc1-12-8-16-15-5-4-13-9-14%2825%296-7-19%2813%2C2%2921%2815%2C23%2917%2826%2910-20%2816%2C3%2922%2812%2C28%2918%2827%2911-24%2Fh6-7%2C9%2C12%2C15-17%2C24%2C26%2C28H%2C4-5%2C8%2C10-11H2%2C1-3H3%2Ft12-%2C15%2B%2C16%3F%2C17%2B%2C19%2B%2C20%2B%2C21%3F%2C22%2B%2Fm1%2Fs1, 423.289154052734, 0.158112943172455, 695.398254394531, 80.1183090209961, 34.8220024108887, 19.9616794586182, 5.0, 0.326007455587387, 1.70208752155304, 0.0858128517866135, 62.6239967346191, 0.284201711416245, 0.715798318386078, 3.0, 0.966263234615326, -0.700012028217316, 1.76306962966919, 178.487884521484, 449.544525146484, 0.673992514610291, -0.0769607275724411, 0.0506096072494984, -439.630249023438, 1107.26489257812, 112.096176147461, -48.3338317871094, 31.7844734191895, -276.10205078125, -30.3552150726318, 204.743255615234, 271.056640625, 282.328552246094, 1546.89514160156
InChI%3D1S%2FC3H8O3%2Fc4-1-3%286%292-5%2Fh3-6H%2C1-2H2, 131.192901611328, 0.334810435771942, 85.5125198364258, 67.4085006713867, 8.74565601348877, 8.98061275482178, 3.0, 0.596977233886719, 14.8841686248779, 0.179192587733269, 13.0203437805176, 0.312502413988113, 0.687497615814209, 3.0, 4.12663555145264, -0.366817772388458, 0.806990027427673, 101.726501464844, 223.795806884766, 0.403022795915604, -0.122327044606209, 0.0847509279847145, -119.407363891602, 262.693267822266, 33.1142463684082, -39.820182800293, 27.5883178710938, -38.8697624206543, -12.9623575210571, 194.329391479492, 122.069297790527, 72.8505249023438, 382.100616455078
InChI%3D1S%2FC20H25N3O2%2Fc1-3-14%2811-24%2922-20%2825%2913-7-16-15-5-4-6-17-19%2815%2912%289-21-17%298-18%2816%2923%282%2910-13%2Fh4-7%2C9%2C13-14%2C18%2C21%2C24H%2C3%2C8%2C10-11H2%2C1-2H3%2C%28H%2C22%2C25%29%2Ft13-%2C14%2B%2C18-%2Fm1%2Fs1, 544.709045410156, 0.198870673775673, 662.12548828125, 60.4377479553223, 28.0105533599854, 20.9133453369141, 4.0, 0.17126627266407, 7.42499446868896, 0.110903106629848, 54.7734451293945, 0.225505024194717, 0.77449494600296, 3.0, 3.19678521156311, -0.446250587701797, 1.53264355659485, 148.219650268555, 509.059051513672, 0.828733742237091, -0.0435426719486713, 0.0484088063240051, -293.311004638672, 1007.3740234375, 97.4216232299805, -28.6196708679199, 31.8180770874023, -192.787078857422, -18.8111000061035, 112.569679260254, 360.839416503906, 334.593688964844, 1300.68505859375
InChI%3D1S%2FC19H21NO4%2Fc1-2-8-20-9-7-18-15-11-3-4-12%2821%2916%2815%2924-17%2818%2913%2822%295-6-19%2818%2C23%2914%2820%2910-11%2Fh2-4%2C14%2C17%2C21%2C23H%2C1%2C5-10H2%2Ft14-%2C17%2B%2C18%2B%2C19-%2Fm1%2Fs1, 429.774810791016, 0.18377748131752, 412.210662841797, 72.0203170776367, 23.4385185241699, 15.313666343689, 3.0, 0.261544317007065, 4.44347429275513, 0.110864914953709, 49.0834808349609, 0.380829215049744, 0.619170784950256, 2.0, 2.50651526451111, -0.74852442741394, 1.21698760986328, 221.639312744141, 360.352020263672, 0.738455653190613, -0.0785368755459785, 0.0452112108469009, -435.634735107422, 708.276245117188, 128.992156982422, -45.7077789306641, 26.3125324249268, -253.53564453125, -26.6015319824219, 152.216522216797, 138.71272277832, 209.721771240234, 1143.91101074219
InChI%3D1S%2FC19H24N2S%2Fc1-4-20%285-2%2915%283%2914-21-16-10-6-8-12-18%2816%2922-19-13-9-7-11-17%2819%2921%2Fh6-13%2C15H%2C4-5%2C14H2%2C1-3H3, 631.285461425781, 0.247771814465523, 332.875823974609, 31.0617656707764, 32.4769668579102, 11.6691226959229, 2.0, 0.00418136548250914, 0.0437848940491676, 0.0527036264538765, 54.5430335998535, 0.314592510461807, 0.685407519340515, 0.0, 0.243675649166107, -0.38018125295639, 0.828306674957275, 199.431579589844, 434.504608154297, 0.995818614959717, -0.0199615620076656, 0.0290366914123297, -241.010650634766, 525.093566894531, 126.426895141602, -12.6543569564819, 18.4074096679688, -152.785369873047, -8.02205467224121, 2.65071868896484, 235.073043823242, 275.448211669922, 766.104248046875
InChI%3D1S%2FC18H18ClNS%2Fc1-20%282%2911-5-7-14-15-6-3-4-8-17%2815%2921-18-10-9-13%2819%2912-16%2814%2918%2Fh3-4%2C6-10%2C12H%2C5%2C11H2%2C1-2H3, 615.077819824219, 0.308153599500656, 245.232452392578, 39.3542175292969, 24.3577251434326, 12.0465993881226, 1.0, 0.0129503244534135, 2.48678922653198, 0.0731711164116859, 49.8622741699219, 0.36934420466423, 0.630655825138092, 0.0, 0.635112702846527, -0.369857728481293, 0.631532669067383, 230.156021118164, 392.991760253906, 0.987049698829651, -0.0321310125291348, 0.0310228951275349, -230.476028442383, 393.538177490234, 143.42121887207, -20.0223693847656, 19.3318481445312, -143.620635986328, -12.4768953323364, 8.06996631622314, 162.835754394531, 244.891952514648, 624.014221191406
InChI%3D1S%2FC11H13N3O3S%2Fc1-7-8%282%2913-17-11%287%2914-18%2815%2C16%2910-5-3-9%2812%294-6-10%2Fh3-6%2C14H%2C12H2%2C1-2H3, 416.366302490234, 0.183765575289726, 294.642059326172, 51.5736885070801, 26.3165187835693, 12.4155473709106, 4.0, 0.192297086119652, 3.62085747718811, 0.147630602121353, 39.3014793395996, 0.326296925544739, 0.673703074455261, 3.0, 1.59298205375671, -0.537021100521088, 1.10878396034241, 168.204223632812, 347.290130615234, 0.807702898979187, -0.0533254109323025, 0.0467216335237026, -276.831359863281, 571.571838378906, 86.7083282470703, -27.4889488220215, 24.0847396850586, -142.705001831055, -14.1703977584839, 99.1280670166016, 179.085922241211, 179.026107788086, 848.403198242188
InChI%3D1S%2FC14H14N8O4S3%2Fc1-6-17-18-14%2829-6%2928-4-7-3-27-12-9%2811%2824%2922%2812%2910%287%2913%2825%2926%2916-8%2823%292-21-5-15-19-20-21%2Fh5%2C9%2C12H%2C2-4H2%2C1H3%2C%28H%2C16%2C23%29%28H%2C25%2C26%29%2Ft9%3F%2C12-%2Fm1%2Fs1, , , , , 30.6608982086182, , 12.0, , , , 54.6831016540527, , , 2.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC15H17N5O6S2%2Fc1-25-3-6-4-27-13-9%2812%2822%2920%2813%2910%286%2914%2823%2924%2918-11%2821%298%2819-26-2%297-5-28-15%2816%2917-7%2Fh5%2C9%2C13H%2C3-4H2%2C1-2H3%2C%28H2%2C16%2C17%29%28H%2C18%2C21%29%28H%2C23%2C24%29%2Fb19-8%2B%2Ft9-%2C13-%2Fm1%2Fs1, 451.190063476562, 0.119022361934185, 893.042175292969, 95.8561782836914, 35.038932800293, 23.5028419494629, 9.0, 0.334616839885712, 1.57956373691559, 0.0947877019643784, 55.1810684204102, 0.390787988901138, 0.609212040901184, 4.0, 0.0357713438570499, -1.24586009979248, 1.94221150875092, 264.989654541016, 413.100952148438, 0.665383160114288, -0.0902473106980324, 0.051114596426487, -844.805969238281, 1316.99536132812, 179.686996459961, -61.1958541870117, 34.660327911377, -572.85498046875, -41.4963340759277, 226.900527954102, 148.111297607422, 280.119873046875, 2161.80126953125
InChI%3D1S%2FC32H53N2O4.BrH%2Fc1-5-14-34%2815-6-7-16-34%2928-20-26-24-9-8-23-19-29%2836%2927%2833-12-17-37-18-13-33%2921-32%2823%2C4%2925%2824%2910-11-31%2826%2C3%2930%2828%2938-22%282%2935%3B%2Fh5%2C23-30%2C36H%2C1%2C6-21H2%2C2-4H3%3B1H%2Fq%2B1%3B%2Fp-1%2Ft23-%2C24%3F%2C25-%2C26%3F%2C27-%2C28%3F%2C29-%2C30-%2C31-%2C32-%3B%2Fm0.%2Fs1, , , , , 67.349967956543, , 5.0, , , , 100.118026733398, , , 1.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC13H12N8O4S3%2Fc22-7%281-20-4-14-18-19-20%2916-8-10%2823%2921-9%2812%2824%2925%296%282-26-11%288%2921%293-27-13-17-15-5-28-13%2Fh4-5%2C8%2C11H%2C1-3H2%2C%28H%2C16%2C22%29%28H%2C24%2C25%29%2Ft8%3F%2C11-%2Fm1%2Fs1, , , , , 28.4744834899902, , 12.0, , , , 51.5895156860352, , , 2.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC8H17NO%2Fc1-3-5-7%286-4-2%298%289%2910%2Fh7H%2C3-6H2%2C1-2H3%2C%28H2%2C9%2C10%29, 302.934020996094, 0.363601952791214, 110.564720153809, 32.9581146240234, 18.5845184326172, 4.92903852462769, 2.0, 0.203808635473251, 10.4067449569702, 0.228807896375656, 27.3174800872803, 0.202457427978516, 0.797542572021484, 2.0, 3.90257024765015, -0.193880990147591, 0.763757348060608, 77.0307769775391, 303.448150634766, 0.796191394329071, -0.0525739714503288, 0.0340487398207188, -73.7676239013672, 290.593566894531, 29.3085880279541, -20.003288269043, 12.9548273086548, -28.0670261383057, -7.61082935333252, 77.5448913574219, 226.417358398438, 115.455619812012, 364.361175537109
InChI%3D1S%2FC17H23NO2%2Fc1-4-20-16%2819%2917%2814-10-6-5-7-11-14%2913-9-8-12-15%2817%2918%282%293%2Fh5-8%2C10-12%2C15H%2C4%2C9%2C13H2%2C1-3H3%2Ft15-%2C17%3F%2Fm1%2Fs1, 535.603271484375, 0.218755230307579, 338.486511230469, 34.8912811279297, 26.7181396484375, 11.7038249969482, 3.0, 0.0582195743918419, 0.149517610669136, 0.206492245197296, 45.9598617553711, 0.266305506229401, 0.733694493770599, 0.0, 0.0389634184539318, -0.379856109619141, 1.0465362071991, 151.451538085938, 417.261993408203, 0.9417804479599, -0.0251652356237173, 0.036186009645462, -216.029312133789, 595.179260253906, 86.1325378417969, -14.3118095397949, 20.5794734954834, -122.858787536621, -8.13931941986084, 33.1102600097656, 265.810455322266, 237.302536010742, 811.208618164062
InChI%3D1S%2FC20H27NO3%2Fc1-18-7-6-14-12%2813%2818%293-4-15%2818%2922%295-8-20-17%2824-20%2916%2823%2911%2810-21%299-19%2814%2C20%292%2Fh12-15%2C17%2C22-23H%2C3-9H2%2C1-2H3%2Ft12-%2C13-%2C14%3F%2C15-%2C17%2B%2C18%3F%2C19%2B%2C20%2B%2Fm0%2Fs1, 376.62646484375, 0.215657129883766, 402.840637207031, 69.4124221801758, 32.0925903320312, 12.0843687057495, 4.0, 0.333910703659058, 5.33096981048584, 0.119685493409634, 56.7094116210938, 0.306644976139069, 0.693355023860931, 2.0, 2.67681288719177, -0.557258486747742, 1.26001727581024, 173.386077880859, 392.043304443359, 0.666089296340942, -0.0849626883864403, 0.0377978608012199, -315.09033203125, 712.450805664062, 98.0375823974609, -48.0404014587402, 21.3720207214355, -178.161331176758, -27.1634540557861, 188.802917480469, 218.6572265625, 221.672805786133, 1027.54113769531
InChI%3D1S%2FC20H26N2%2Fc1-16%2814-21%282%293%2915-22-19-10-6-4-8-17%2819%2912-13-18-9-5-7-11-20%2818%2922%2Fh4-11%2C16H%2C12-15H2%2C1-3H3, 637.181884765625, 0.256224691867828, 365.472991943359, 30.8834438323975, 32.3833808898926, 13.8595581054688, 2.0, 0.0043719825334847, 0.716911852359772, 0.0528621785342693, 54.7366180419922, 0.259064912796021, 0.740935087203979, 0.0, 0.489986836910248, -0.311997503042221, 0.892324149608612, 165.796340942383, 474.183563232422, 0.995627999305725, -0.0144179593771696, 0.03383893892169, -199.672119140625, 571.069519042969, 106.106323242188, -9.22720432281494, 21.6562385559082, -127.786140441895, -5.90522480010986, 2.79798102378845, 308.38720703125, 303.467926025391, 770.741638183594
InChI%3D1S%2FC22H22FN3O3%2Fc23-17-7-5-15%286-8-17%2920%2827%2916-9-11-25%2812-10-16%2913-14-26-21%2828%2918-3-1-2-4-19%2818%2924-22%2826%2929%2Fh1-8%2C16H%2C9-14H2%2C%28H%2C24%2C29%29, 531.295227050781, 0.157488822937012, 718.305297851562, 75.8262481689453, 33.9759674072266, 23.0705432891846, 6.0, 0.239804551005363, 4.26084756851196, 0.102946169674397, 60.9860305786133, 0.36433345079422, 0.63566654920578, 2.0, 0.602178394794464, -0.842863917350769, 1.47057712078094, 254.630065917969, 444.262847900391, 0.760195434093475, -0.0612627826631069, 0.0472320206463337, -589.071655273438, 1027.77587890625, 177.95915222168, -42.8161239624023, 33.010124206543, -411.697998046875, -29.9238872528076, 167.597702026367, 189.632797241211, 310.492156982422, 1616.84753417969
InChI%3D1S%2FC20H14I6N2O6%2Fc21-7-5-9%2823%2917%2815%2825%2913%287%2919%2831%2932%2927-11%2829%293-1-2-4-12%2830%2928-18-10%2824%296-8%2822%2914%2816%2818%2926%2920%2833%2934%2Fh5-6H%2C1-4H2%2C%28H%2C27%2C29%29%28H%2C28%2C30%29%28H%2C31%2C32%29%28H%2C33%2C34%29, 553.771179199219, 0.127589002251625, 384.496887207031, 87.9916000366211, 41.4008979797363, 17.1763553619385, 8.0, 0.296958059072495, 3.19755935668945, 0.107342794537544, 83.647102355957, 0.772775948047638, 0.227224037051201, 4.0, 2.15712738037109, -2.10762786865234, 0.619718730449677, 608.699157714844, 178.979537963867, 0.703041970729828, -0.0840257629752159, 0.0276842527091503, -1660.13366699219, 488.139251708984, 479.459381103516, -66.185302734375, 21.8062973022461, -1307.65197753906, -52.132755279541, 233.907531738281, -429.719635009766, 140.978378295898, 2148.27294921875
InChI%3D1S%2FC10H14N5O7P%2Fc11-8-5-9%2813-2-12-8%2915%283-14-5%2910-7%2817%296%2816%294%2822-10%291-21-23%2818%2C19%2920%2Fh2-4%2C6-7%2C10%2C16-17H%2C1H2%2C%28H2%2C11%2C12%2C13%29%28H2%2C18%2C19%2C20%29%2Ft4%3F%2C6-%2C7%3F%2C10-%2Fm1%2Fs1, 281.071258544922, 0.112530186772346, 774.926330566406, 124.034118652344, 34.3813133239746, 29.0143432617188, 12.0, 0.54880154132843, 3.16627502441406, 0.130447760224342, 43.0126876831055, 0.419650286436081, 0.580349743366241, 6.0, 0.86233776807785, -1.44397747516632, 1.99692940711975, 261.418518066406, 361.525268554688, 0.451198428869247, -0.124341778457165, 0.0747678726911545, -899.516784667969, 1243.97473144531, 162.849044799805, -77.4579391479492, 46.5761833190918, -560.348388671875, -48.2519416809082, 341.872528076172, 100.106727600098, 225.209915161133, 2143.49145507812
InChI%3D1S%2FC14H17N5O3%2Fc1-2-18-8-10%2813%2821%2922%2911%2820%299-7-16-14%2817-12%289%2918%2919-5-3-15-4-6-19%2Fh7-8%2C15H%2C2-6H2%2C1H3%2C%28H%2C21%2C22%29, 474.494750976562, 0.151599392294884, 679.804321289062, 68.8300704956055, 29.9469337463379, 17.8945255279541, 8.0, 0.26861435174942, 4.05401849746704, 0.123997278511524, 45.2150688171387, 0.260335922241211, 0.739664077758789, 2.0, 0.444548368453979, -0.568477809429169, 1.61515402793884, 168.895889282227, 479.865478515625, 0.73138564825058, -0.063578799366951, 0.0425157845020294, -368.806457519531, 1047.849609375, 109.573127746582, -41.2474708557129, 27.5825996398926, -239.267379760742, -26.759765625, 174.2666015625, 310.969604492188, 311.318176269531, 1416.65600585938
InChI%3D1S%2FC14H30N2O4.2ClH%2Fc1-15%282%2C3%299-11-19-13%2817%297-8-14%2818%2920-12-10-16%284%2C5%296%3B%3B%2Fh7-12H2%2C1-6H3%3B2%2A1H%2Fq%2B2%3B%3B%2Fp-2, , , , , 43.8242111206055, , 4.0, , , , 54.4117889404297, , , 0.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC16H19N3O5S%2Fc1-24-9-7-25-15-11%2814%2821%2919%2815%2912%289%2916%2822%2923%2918-13%2820%2910%2817%298-5-3-2-4-6-8%2Fh2-3%2C6%2C10-11%2C15H%2C4-5%2C7%2C17H2%2C1H3%2C%28H%2C18%2C20%29%28H%2C22%2C23%29%2Ft10-%2C11-%2C15-%2Fm1%2Fs1, 386.152557373047, 0.126521423459053, 668.158386230469, 87.9150848388672, 29.5229320526123, 20.2591285705566, 8.0, 0.370850026607513, 2.39251589775085, 0.109972782433033, 51.0390663146973, 0.359338670969009, 0.640661358833313, 3.0, 0.12450584769249, -0.994822025299072, 1.77365827560425, 220.550827026367, 393.217864990234, 0.629149973392487, -0.0894593149423599, 0.0537788234651089, -610.590637207031, 1088.61596679688, 135.3671875, -54.9073257446289, 33.0077590942383, -374.761413574219, -33.7003974914551, 227.616134643555, 172.667037963867, 241.344818115234, 1699.20654296875
InChI%3D1S%2FC27H30O6%2Fc1-19%282%2913-15-31-22-8-5-21%286-9-22%297-12-25%2828%2924-11-10-23%2832-16-14-20%283%294%2917-26%2824%2933-18-27%2829%2930%2Fh5-14%2C17H%2C15-16%2C18H2%2C1-4H3%2C%28H%2C29%2C30%29, 765.207214355469, 0.1272282153368, 1486.63305664062, 82.6614532470703, 40.4602088928223, 28.8479251861572, 3.0, 0.16659227013588, 1.5544022321701, 0.106175355613232, 72.3357925415039, 0.343459814786911, 0.656540155410767, 1.0, 0.874836802482605, -0.922519147396088, 1.76344013214111, 315.353363037109, 602.813293457031, 0.833407700061798, -0.0558094754815102, 0.0342193320393562, -847.026306152344, 1619.13208007812, 289.546966552734, -51.2424011230469, 31.4190502166748, -777.711364746094, -47.0490684509277, 152.95947265625, 287.459930419922, 553.483093261719, 2466.15844726562
InChI%3D1S%2FC28H31NO5%2Fc1-18-6-10-20%2811-7-18%2926%2831%2933-24-15-14-22%2823%2830%2917-29-28%283%2C4%295%2916-25%2824%2934-27%2832%2921-12-8-19%282%299-13-21%2Fh6-16%2C23%2C29-30H%2C17H2%2C1-5H3, 724.910522460938, 0.147095456719398, 1308.48022460938, 62.3768081665039, 40.2974166870117, 24.7535419464111, 4.0, 0.13177464902401, 3.43926048278809, 0.113535292446613, 75.0605850219727, 0.285665065050125, 0.714334964752197, 2.0, 0.364194244146347, -0.750617206096649, 1.87699580192566, 238.511337280273, 596.422241210938, 0.868225336074829, -0.0392001122236252, 0.0355085954070091, -626.715515136719, 1567.16687011719, 199.141128540039, -32.7294921875, 29.6473178863525, -523.265808105469, -27.3269519805908, 110.023078918457, 357.910888671875, 497.972961425781, 2193.88232421875
InChI%3D1S%2FC17H19N5%2Fc1-16%282%2C9-18%2914-5-13%288-22-12-20-11-21-22%296-15%287-14%2917%283%2C4%2910-19%2Fh5-7%2C11-12H%2C8H2%2C1-4H3, 447.40771484375, 0.171553432941437, 402.375335693359, 58.6159362792969, 28.4437618255615, 11.5096921920776, 5.0, 0.240717440843582, 3.11749482154846, 0.0846863090991974, 50.7562408447266, 0.313087970018387, 0.686912059783936, 2.0, 1.89404237270355, -0.528197646141052, 1.15886068344116, 184.487274169922, 404.763366699219, 0.759282529354095, -0.066326916217804, 0.0331484787166119, -311.240814208984, 682.859436035156, 108.709243774414, -39.0831756591797, 19.5327606201172, -183.398849487305, -23.0297870635986, 141.842910766602, 220.276077270508, 238.507064819336, 994.100219726562
InChI%3D1S%2FC7H13BrN2O2%2Fc1-3-7%288%2C4-2%295%2811%2910-6%289%2912%2Fh3-4H2%2C1-2H3%2C%28H3%2C9%2C10%2C11%2C12%29, 273.442352294922, 0.242365226149559, 130.812377929688, 51.1086578369141, 16.8216915130615, 6.65010976791382, 4.0, 0.299567192792892, 5.12149667739868, 0.181429088115692, 27.8423099517822, 0.399521857500076, 0.600478112697601, 3.0, 1.33513379096985, -0.571075618267059, 0.858322024345398, 155.96955871582, 234.420989990234, 0.70043283700943, -0.0872822180390358, 0.0436345189809799, -222.942520141602, 335.080810546875, 60.889045715332, -34.0741539001465, 17.0345039367676, -87.0346527099609, -13.302227973938, 116.948196411133, 78.4514312744141, 91.5157470703125, 558.023315429688
InChI%3D1S%2FC20H30O%2Fc1-16%288-6-9-17%282%2913-15-21%2911-12-19-18%283%2910-7-14-20%2819%2C4%295%2Fh6%2C8-9%2C11-13%2C21H%2C7%2C10%2C14-15H2%2C1-5H3, 565.709228515625, 0.294718593358994, 417.169219970703, 35.8403587341309, 32.7962112426758, 13.0043468475342, 1.0, 0.0810653194785118, 8.23377895355225, 0.158153891563416, 56.0057907104492, 0.171664074063301, 0.82833594083786, 1.0, 3.47419714927673, -0.228122413158417, 1.10076606273651, 105.678833007812, 509.935333251953, 0.91893470287323, -0.0239048693329096, 0.0343139991164207, -140.435394287109, 677.647216796875, 65.0573883056641, -14.71617603302, 21.1241836547852, -86.4540176391602, -9.05948638916016, 49.9049606323242, 404.256500244141, 313.923431396484, 818.082580566406
InChI%3D1S%2FC21H27NO%2Fc23-21%2819-11-4-1-5-12-19%2C20-13-6-2-7-14-20%2915-10-18-22-16-8-3-9-17-22%2Fh1-2%2C4-7%2C11-14%2C23H%2C3%2C8-10%2C15-18H2, 613.872131347656, 0.255480051040649, 454.174713134766, 32.5487403869629, 31.4965896606445, 14.3587293624878, 2.0, 0.0162705481052399, 1.74618768692017, 0.142232552170753, 56.8654098510742, 0.215562477707863, 0.784437537193298, 1.0, 0.471971303224564, -0.320503890514374, 1.16632199287415, 134.516448974609, 489.508880615234, 0.983729422092438, -0.0152860637754202, 0.0368732623755932, -200.002548217773, 727.814514160156, 83.9416732788086, -9.53889179229736, 23.0098495483398, -124.806663513184, -5.95250988006592, 10.1532344818115, 354.992431640625, 305.465972900391, 927.817077636719
InChI%3D1S%2FC22H26NO3.BrH%2Fc1-23-14-12-17%2813-15-23%2920%2816-23%2926-21%2824%2922%2825%2C18-8-4-2-5-9-18%2919-10-6-3-7-11-19%3B%2Fh2-11%2C17%2C20%2C25H%2C12-16H2%2C1H3%3B1H%2Fq%2B1%3B%2Fp-1, , , , , 33.9373817443848, , 3.0, , , , 62.6126174926758, , , 1.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC21H26N2S2%2Fc1-22-13-6-5-7-16%2822%2912-14-23-18-8-3-4-9-20%2818%2925-21-11-10-17%2824-2%2915-19%2821%2923%2Fh3-4%2C8-11%2C15-16H%2C5-7%2C12-14H2%2C1-2H3, 711.9140625, 0.25096195936203, 491.669860839844, 36.0436706542969, 36.9433822631836, 15.129581451416, 1.0, 0.00857236888259649, 0.310440480709076, 0.0483311526477337, 62.2966194152832, 0.294597923755646, 0.705402076244354, 0.0, 0.146478220820427, -0.398229479789734, 0.953543365001678, 211.54182434082, 506.52783203125, 0.991427659988403, -0.0208529531955719, 0.0293422751128674, -285.956481933594, 684.710571289062, 151.901763916016, -14.9738721847534, 21.0697975158691, -205.336685180664, -10.7522830963135, 6.15555810928345, 294.985992431641, 363.722259521484, 970.667053222656
InChI%3D1S%2FC10H12ClN3O3S%2Fc1-2-9-13-7-4-6%2811%298%2818%2812%2C16%2917%293-5%287%2910%2815%2914-9%2Fh3-4%2C9%2C13H%2C2H2%2C1H3%2C%28H%2C14%2C15%29%28H2%2C12%2C16%2C17%29, 361.072998046875, 0.209075629711151, 247.380752563477, 65.7113418579102, 19.808069229126, 12.4069204330444, 5.0, 0.313878446817398, 6.51988935470581, 0.145965397357941, 35.0539283752441, 0.457340478897095, 0.542659521102905, 2.0, 0.088044248521328, -0.752818405628204, 0.893260300159454, 240.67643737793, 285.575775146484, 0.686121582984924, -0.0800668224692345, 0.0447998046875, -396.17236328125, 470.080200195312, 126.656509399414, -42.1353454589844, 23.5759963989258, -208.486587524414, -22.1738185882568, 165.179229736328, 44.8993377685547, 150.284881591797, 866.252563476562
InChI%3D1S%2FC15H23N3O3S%2Fc1-15%282%2911%2814%2820%2921%2918-12%2819%2910%2813%2818%2922-15%2916-9-17-7-5-3-4-6-8-17%2Fh9-11%2C13H%2C3-8H2%2C1-2H3%2C%28H%2C20%2C21%29%2Fb16-9%2B%2Ft10-%2C11%2B%2C13-%2Fm1%2Fs1, 424.704620361328, 0.162820488214493, 467.039245605469, 55.090389251709, 34.6197624206543, 12.3556385040283, 6.0, 0.243494942784309, 3.65854787826538, 0.137124359607697, 50.3422393798828, 0.269426494836807, 0.73057347536087, 1.0, 0.668418288230896, -0.546486616134644, 1.48184609413147, 151.256988525391, 410.146545410156, 0.756505072116852, -0.0589271485805511, 0.0392026044428349, -306.799499511719, 831.913635253906, 84.9162139892578, -33.0819091796875, 22.0084800720215, -172.238327026367, -18.572301864624, 136.698913574219, 258.889556884766, 230.257720947266, 1138.71313476562
InChI%3D1S%2FC20H30O2%2Fc1-3-20%2822%2911-9-18-17-6-4-13-12-14%2821%295-7-15%2813%2916%2817%298-10-19%2818%2C20%292%2Fh12%2C15-18%2C22H%2C3-11H2%2C1-2H3%2Ft15-%2C16%2B%2C17%3F%2C18-%2C19-%2C20-%2Fm0%2Fs1, 454.094390869141, 0.298326373100281, 302.963043212891, 35.7554130554199, 33.7542114257812, 8.66283893585205, 2.0, 0.140136554837227, 3.09254264831543, 0.161593198776245, 56.807788848877, 0.166938990354538, 0.833061039447784, 1.0, 2.52021455764771, -0.21768943965435, 1.08631646633148, 88.1605758666992, 439.940002441406, 0.859863460063934, -0.0366438701748848, 0.0310618225485086, -114.9619140625, 573.684387207031, 46.5576515197754, -19.3516483306885, 16.4037666320801, -60.7114524841309, -10.2196168899536, 74.0061950683594, 351.779418945312, 232.332565307617, 688.646301269531
InChI%3D1S%2FC16H22FNO%2Fc1-13-8-11-18%2812-9-13%2910-2-3-16%2819%2914-4-6-15%2817%297-5-14%2Fh4-7%2C13H%2C2-3%2C8-12H2%2C1H3, 455.630523681641, 0.25932240486145, 243.407485961914, 36.347770690918, 28.1915531158447, 8.24447917938232, 2.0, 0.141884341835976, 0.0, 0.139142423868179, 45.288444519043, 0.261230945587158, 0.738769054412842, 0.0, 0.315060585737228, -0.305292367935181, 0.863376021385193, 138.704849243164, 392.261474609375, 0.858115673065186, -0.0392123907804489, 0.0292434934526682, -162.099960327148, 458.423583984375, 73.6475982666016, -20.8204593658447, 15.5273103713989, -86.0696182250977, -11.0549621582031, 75.335807800293, 253.556640625, 208.277633666992, 620.523559570312
InChI%3D1S%2FC7H6ClN3O4S2%2Fc8-4-1-5-7%282-6%284%2916%289%2C12%2913%2917%2814%2C15%2911-3-10-5%2Fh1-3H%2C%28H%2C10%2C11%29%28H2%2C9%2C12%2C13%29, 231.151382446289, 0.149643003940582, 113.64427947998, 69.5145263671875, 21.25124168396, 7.89092779159546, 7.0, 0.476744949817657, 3.08514523506165, 0.153125450015068, 30.8087577819824, 0.640164852142334, 0.359835118055344, 2.0, 0.087231807410717, -1.03602373600006, 0.582346439361572, 282.797058105469, 158.959548950195, 0.523255050182343, -0.116923913359642, 0.0404354184865952, -457.670379638672, 257.255401611328, 124.92748260498, -51.651912689209, 17.8626136779785, -202.178924560547, -22.8175754547119, 210.605239868164, -123.837524414062, 70.221435546875, 714.92578125
InChI%3D1S%2FC18H23N9O4S3%2Fc1-25%282%293-4-26-18%2822-23-24-26%2934-7-9-6-32-15-12%2814%2829%2927%2815%2913%289%2916%2830%2931%2921-11%2828%295-10-8-33-17%2819%2920-10%2Fh8%2C12%2C15H%2C3-7H2%2C1-2H3%2C%28H2%2C19%2C20%29%28H%2C21%2C28%29%28H%2C30%2C31%29%2Ft12-%2C15-%2Fm1%2Fs1, 599.533203125, 0.0947768166661263, 1463.9609375, 105.37767791748, 46.3990020751953, 32.8497734069824, 13.0, 0.264482378959656, 0.483145356178284, 0.0822395458817482, 72.8249969482422, 0.400254994630814, 0.599745035171509, 7.0, 0.0155179370194674, -1.4704806804657, 2.20337891578674, 326.254791259766, 488.862579345703, 0.735517621040344, -0.0798375979065895, 0.0494415499269962, -1198.61437988281, 1796.01245117188, 265.935943603516, -65.0770111083984, 40.300666809082, -977.011352539062, -53.0454025268555, 215.584182739258, 162.607772827148, 398.480377197266, 2994.626953125
InChI%3D1S%2FC10H17NO2%2Fc1-4-10%285-2%298%2812%297%283%296-11-9%2810%2913%2Fh7H%2C4-6H2%2C1-3H3%2C%28H%2C11%2C13%29, 313.265380859375, 0.29891899228096, 144.85986328125, 32.024772644043, 20.8625183105469, 5.37038087844849, 3.0, 0.204699084162712, 4.73315763473511, 0.188612103462219, 31.6394805908203, 0.197385862469673, 0.802614152431488, 1.0, 4.49376773834229, -0.229612454771996, 0.933654546737671, 77.7493896484375, 316.146026611328, 0.795300900936127, -0.0466894097626209, 0.0346133187413216, -90.4432983398438, 367.762237548828, 30.6251277923584, -18.3907432556152, 13.6340274810791, -35.6251983642578, -7.24402952194214, 80.6300277709961, 238.396636962891, 124.528472900391, 458.205535888672
InChI%3D1S%2FC20H24N2O2%2Fc1-3-13-12-22-9-7-14%2813%2910-19%2822%2920%2823%2916-6-8-21-18-5-4-15%2824-2%2911-17%2816%2918%2Fh3-6%2C8%2C11%2C13-14%2C19-20%2C23H%2C1%2C7%2C9-10%2C12H2%2C2H3%2Ft13-%2C14%3F%2C19%2B%2C20-%2Fm0%2Fs1, 597.651428222656, 0.225454479455948, 605.744873046875, 61.2082862854004, 31.4529685974121, 20.5272121429443, 3.0, 0.138634979724884, 6.48489475250244, 0.122987940907478, 55.0070304870605, 0.265436679124832, 0.73456335067749, 1.0, 2.94112539291382, -0.454673856496811, 1.2582540512085, 184.171157836914, 509.671051025391, 0.861365020275116, -0.0455772839486599, 0.0426391512155533, -315.471923828125, 873.029724121094, 127.78572845459, -31.623441696167, 29.5848426818848, -218.887741088867, -21.9416790008545, 96.1907958984375, 325.499877929688, 353.631286621094, 1188.50170898438
InChI%3D1S%2FC32H40BrN5O5%2Fc1-16%282%2912-24-29%2840%2937-11-7-10-25%2837%2932%2842%2938%2824%2930%2841%2931%2843-32%2C17%283%294%2935-28%2839%2918-13-20-19-8-6-9-22-26%2819%2921%2827%2833%2934-22%2914-23%2820%2936%285%2915-18%2Fh6%2C8-9%2C13%2C16-18%2C23-25%2C34%2C42H%2C7%2C10-12%2C14-15H2%2C1-5H3%2C%28H%2C35%2C39%29%2Ft18-%2C23-%2C24%2B%2C25%2B%2C31-%2C32%3F%2Fm1%2Fs1, 775.247009277344, 0.0998104065656662, 1862.53210449219, 62.8676986694336, 53.4906578063965, 24.4956932067871, 9.0, 0.103828087449074, 2.21145486831665, 0.0746941119432449, 93.5513381958008, 0.292895019054413, 0.707104980945587, 3.0, 0.0, -1.03094220161438, 2.4888927936554, 253.373260498047, 611.691833496094, 0.896171927452087, -0.0399404726922512, 0.0327334813773632, -891.832092285156, 2153.05419921875, 219.184356689453, -34.5511054992676, 28.3165912628174, -771.492797851562, -29.8889560699463, 89.8180541992188, 358.318542480469, 529.153198242188, 3044.88647460938
InChI%3D1S%2FC18H14N4O5S%2Fc23-16-9-6-13%2811-15%2816%2918%2824%2925%2921-20-12-4-7-14%288-5-12%2928%2826%2C27%2922-17-3-1-2-10-19-17%2Fh1-11%2C23H%2C%28H%2C19%2C22%29%28H%2C24%2C25%29, 439.622406005859, 0.148688361048698, 606.026489257812, 94.3722534179688, 26.0388984680176, 25.6989040374756, 8.0, 0.363697171211243, 4.36150979995728, 0.121268428862095, 52.3251037597656, 0.475016385316849, 0.524983644485474, 3.0, 1.25471675395966, -1.1487420797348, 1.26957893371582, 328.189392089844, 362.711822509766, 0.636302828788757, -0.0827557519078255, 0.0538372248411179, -793.667297363281, 877.153625488281, 226.746459960938, -57.1760482788086, 37.1962051391602, -548.345703125, -39.503002166748, 251.278823852539, 34.5224304199219, 250.598052978516, 1670.82092285156
InChI%3D1S%2FC5H7N5S%2Fc6-5-9-3-2%284%2811%2910-5%297-1-8-3%2Fh1-2%2C4%2C11H%2C%28H3%2C6%2C7%2C8%2C9%2C10%29, 256.009643554688, 0.200353279709816, 101.88468170166, 59.3607711791992, 13.8924493789673, 9.14703273773193, 5.0, 0.283599466085434, 7.66525793075562, 0.136230185627937, 21.8675518035889, 0.426134556531906, 0.573865413665771, 3.0, 5.22573947906494, -0.592440545558929, 0.797825813293457, 152.281509399414, 205.073944091797, 0.716400504112244, -0.0944838374853134, 0.0716274455189705, -211.711853027344, 285.107391357422, 54.4186248779297, -33.7643127441406, 25.59645652771, -75.656379699707, -12.0658617019653, 101.345817565918, 52.7924346923828, 73.2842864990234, 496.819244384766
InChI%3D1S%2FC22H29FO5%2Fc1-12-8-16-15-5-4-13-9-14%2825%296-7-19%2813%2C2%2921%2815%2C23%2917%2826%2910-20%2816%2C3%2922%2812%2C28%2918%2827%2911-24%2Fh6-7%2C9%2C12%2C15-17%2C24%2C26%2C28H%2C4-5%2C8%2C10-11H2%2C1-3H3%2Ft12-%2C15-%2C16%3F%2C17-%2C19-%2C20-%2C21%3F%2C22-%2Fm0%2Fs1, 423.289154052734, 0.158112943172455, 695.398254394531, 80.1183090209961, 34.8220024108887, 19.9616794586182, 5.0, 0.326007455587387, 1.70208752155304, 0.0858128517866135, 62.6239967346191, 0.284201711416245, 0.715798318386078, 3.0, 0.966263234615326, -0.700012028217316, 1.76306962966919, 178.487884521484, 449.544525146484, 0.673992514610291, -0.0769607275724411, 0.0506096072494984, -439.630249023438, 1107.26489257812, 112.096176147461, -48.3338317871094, 31.7844734191895, -276.10205078125, -30.3552150726318, 204.743255615234, 271.056640625, 282.328552246094, 1546.89514160156
InChI%3D1S%2FC18H19N3O3S.C4H4O4%2Fc1-21%2816-4-2-3-9-19-16%2910-11-24-14-7-5-13%286-8-14%2912-15-17%2822%2920-18%2823%2925-15%3B5-3%286%291-2-4%287%298%2Fh2-9%2C15H%2C10-12H2%2C1H3%2C%28H%2C20%2C22%2C23%29%3B1-2H%2C%28H%2C5%2C6%29%28H%2C7%2C8%29%2Fb%3B2-1-, , , , , 36.8337593078613, , 9.0, , , , 65.8702392578125, , , 3.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC16H38N2.2BrH%2Fc1-17%282%2C3%2915-13-11-9-7-8-10-12-14-16-18%284%2C5%296%3B%3B%2Fh7-16H2%2C1-6H3%3B2%2A1H%2Fq%2B2%3B%3B%2Fp-2, , , , , 46.8218650817871, , 0.0, , , , 61.7981338500977, , , 0.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC19H18ClN3O5S%2Fc1-8-11%2812%2822-28-8%299-6-4-5-7-10%289%2920%2915%2824%2921-13-16%2825%2923-14%2818%2826%2927%2919%282%2C3%2929-17%2813%2923%2Fh4-7%2C13-14%2C17H%2C1-3H3%2C%28H%2C21%2C24%29%28H%2C26%2C27%29%2Ft13-%2C14%2B%2C17-%2Fm0%2Fs1, 513.690734863281, 0.124939307570457, 762.507690429688, 71.9646377563477, 33.2225532531738, 17.6226119995117, 6.0, 0.221245408058167, 1.74704158306122, 0.0997112095355988, 60.4994468688965, 0.371071070432663, 0.628928959369659, 3.0, 0.128567099571228, -1.03394508361816, 1.75243520736694, 244.770004272461, 414.861083984375, 0.778754591941833, -0.068597100675106, 0.0405012145638466, -682.022338867188, 1155.96081542969, 161.457916259766, -45.248779296875, 26.7158603668213, -449.883148193359, -29.8475017547607, 145.940353393555, 170.091079711914, 273.6552734375, 1837.98303222656
InChI%3D1S%2FC21H31N5O2%2Fc27-18-16-21%286-1-2-7-21%2917-19%2828%2926%2818%2911-4-3-10-24-12-14-25%2815-13-24%2920-22-8-5-9-23-20%2Fh5%2C8-9H%2C1-4%2C6-7%2C10-17H2, 609.848937988281, 0.146368280053139, 954.608520507812, 58.6993446350098, 44.3854179382324, 23.5349445343018, 7.0, 0.184671550989151, 0.564728081226349, 0.102241508662701, 64.7345809936523, 0.168430268764496, 0.831569731235504, 0.0, 1.40511119365692, -0.345595002174377, 1.70626306533813, 125.982383728027, 621.9970703125, 0.815328419208527, -0.0364109613001347, 0.0420662574470043, -258.497955322266, 1276.24963378906, 94.2322311401367, -27.2346496582031, 31.4646949768066, -193.351165771484, -20.3709583282471, 138.130523681641, 496.014678955078, 465.240997314453, 1534.74755859375
InChI%3D1S%2FC16H19ClN2%2Fc1-19%282%2912-10-15%2816-5-3-4-11-18-16%2913-6-8-14%2817%299-7-13%2Fh3-9%2C11%2C15H%2C10%2C12H2%2C1-2H3, 647.591552734375, 0.275209188461304, 310.383605957031, 39.0539779663086, 24.4909324645996, 14.6996459960938, 2.0, 0.00972810294479132, 0.680868685245514, 0.0743851065635681, 45.2090682983398, 0.353271394968033, 0.646728575229645, 0.0, 2.04541993141174, -0.396452993154526, 0.725780487060547, 231.023010253906, 422.930297851562, 0.990271925926208, -0.0253471452742815, 0.0343726798892021, -259.261749267578, 474.626525878906, 151.078262329102, -16.5758495330811, 22.4781265258789, -169.545074462891, -10.8398313522339, 6.36172533035278, 191.907302856445, 276.57666015625, 733.888305664062
InChI%3D1S%2FC17H20F6N2O3%2Fc18-16%2819%2C20%299-27-12-4-5-14%2828-10-17%2821%2C22%2923%2913%287-12%2915%2826%2925-8-11-3-1-2-6-24-11%2Fh4-5%2C7%2C11%2C24H%2C1-3%2C6%2C8-10H2%2C%28H%2C25%2C26%29, 528.992736816406, 0.12283281981945, 630.455139160156, 85.4518508911133, 34.8941383361816, 19.444450378418, 3.0, 0.178539574146271, 3.28825092315674, 0.147107422351837, 51.2038612365723, 0.457841783761978, 0.542158186435699, 2.0, 0.0, -1.28385925292969, 1.5202956199646, 294.834655761719, 349.131561279297, 0.821460425853729, -0.0858073234558105, 0.0468888394534588, -826.762023925781, 979.018981933594, 189.863540649414, -55.2570190429688, 30.1948280334473, -532.406799316406, -35.5836524963379, 114.973457336426, 54.296932220459, 224.82893371582, 1805.78100585938
InChI%3D1S%2FC22H23F4NO2%2Fc23-19-8-6-16%287-9-19%2920%2828%295-2-12-27-13-10-21%2829%2C11-14-27%2917-3-1-4-18%2815-17%2922%2824%2C25%2926%2Fh1%2C3-4%2C6-9%2C15%2C29H%2C2%2C5%2C10-14H2, 577.354431152344, 0.182365074753761, 584.229064941406, 79.2871627807617, 32.8937606811523, 17.4528636932373, 3.0, 0.186222612857819, 4.55993700027466, 0.197289228439331, 58.9882392883301, 0.449911147356033, 0.550088822841644, 1.0, 0.0372268818318844, -0.949299573898315, 1.16067159175873, 319.200561523438, 390.274108886719, 0.813777387142181, -0.0770816281437874, 0.0346731171011925, -673.504028320312, 823.467102050781, 226.464706420898, -54.6874618530273, 24.5996990203857, -477.834014892578, -38.7993659973145, 132.120223999023, 71.0735321044922, 276.889587402344, 1496.97106933594
InChI%3D1S%2FC19H21N3O5%2Fc1-9%282%2926-19%2824%2915-11%284%2920-10%283%2914%2818%2823%2925-5%2916%2815%2912-7-6-8-13-17%2812%2922-27-21-13%2Fh6-9%2C16%2C20H%2C1-5H3, 549.629760742188, 0.142264604568481, 674.391967773438, 52.9949417114258, 32.147762298584, 16.0162868499756, 5.0, 0.14852400124073, 1.32890331745148, 0.131349146366119, 56.086238861084, 0.270190715789795, 0.729809284210205, 3.0, 0.148707121610641, -0.599208235740662, 1.61851501464844, 174.408737182617, 471.093597412109, 0.851476013660431, -0.0436602793633938, 0.0384384766221046, -386.790313720703, 1044.75524902344, 112.581253051758, -28.1828136444092, 24.8121280670166, -249.674057006836, -18.1920719146729, 95.8725891113281, 296.684844970703, 304.092010498047, 1431.54553222656
InChI%3D1S%2FC12H14N4O3S%2Fc1-2-16-8-7-11%2814-12%2816%2917%2915-20%2818%2C19%2910-5-3-9%2813%294-6-10%2Fh3-8H%2C2%2C13H2%2C1H3%2C%28H%2C14%2C15%2C17%29, 399.209442138672, 0.162762641906738, 355.956298828125, 57.2984085083008, 29.7517261505127, 12.5752944946289, 7.0, 0.260247945785522, 3.14949727058411, 0.148513913154602, 42.8282737731934, 0.342221587896347, 0.657778441905975, 3.0, 0.812677800655365, -0.635909378528595, 1.22227084636688, 184.680908203125, 354.972106933594, 0.739752054214478, -0.0629957616329193, 0.043180625885725, -343.17041015625, 659.602172851562, 99.6636123657227, -33.9958534240723, 23.3025550842285, -185.192962646484, -18.3459663391113, 140.443588256836, 170.291213989258, 191.561782836914, 1002.77258300781
InChI%3D1S%2FC18H19ClN4%2Fc1-22-8-10-23%2811-9-22%2918-14-4-2-3-5-15%2814%2920-16-7-6-13%2819%2912-17%2816%2921-18%2Fh2-7%2C12%2C20H%2C8-11H2%2C1H3, 567.376647949219, 0.203171506524086, 352.117279052734, 40.0177459716797, 27.1309337615967, 12.9043102264404, 4.0, 0.0312780179083347, 1.4660542011261, 0.0897438898682594, 50.9290657043457, 0.312521636486053, 0.687478363513947, 1.0, 1.41156160831451, -0.466620445251465, 1.02646160125732, 183.042709350586, 402.653381347656, 0.968721985816956, -0.0307075828313828, 0.0376175194978714, -273.297760009766, 601.194519042969, 107.207397460938, -17.9853115081787, 22.032434463501, -160.069442749023, -10.5339260101318, 18.3194122314453, 219.61067199707, 235.832504272461, 874.492309570312
InChI%3D1S%2FC20H26O2%2Fc1-3-20%2822%2911-9-18-17-6-4-13-12-14%2821%295-7-15%2813%2916%2817%298-10-19%2818%2C20%292%2Fh1%2C16-18%2C22H%2C4-12H2%2C2H3%2Ft16-%2C17%3F%2C18%2B%2C19%2B%2C20%2B%2Fm1%2Fs1, 569.094970703125, 0.274389863014221, 429.003845214844, 50.4016571044922, 29.3813819885254, 15.1343927383423, 2.0, 0.124358877539635, 3.50862622261047, 0.154402643442154, 54.1406173706055, 0.260365962982178, 0.739634037017822, 1.0, 3.06046986579895, -0.357528954744339, 1.01564967632294, 169.216537475586, 480.701538085938, 0.875641107559204, -0.0417207032442093, 0.0358300767838955, -232.364532470703, 660.089111328125, 109.97688293457, -27.1150398254395, 23.2866153717041, -151.017913818359, -17.6225547790527, 80.8230819702148, 311.485015869141, 312.416625976562, 892.45361328125
InChI%3D1S%2FC4H3IN2OS%2Fc5-2-1-6-4%289%297-3%282%298%2Fh1H%2C%28H2%2C6%2C7%2C8%2C9%29, 277.306610107422, 0.377148747444153, 45.6206970214844, 47.0069236755371, 11.7896213531494, 6.87938070297241, 2.0, 0.244260236620903, 11.0522508621216, 0.240768253803253, 20.2923793792725, 0.628321349620819, 0.371678680181503, 1.0, 9.04936122894287, -0.572796285152435, 0.3388332426548, 230.552459716797, 136.381546020508, 0.755739748477936, -0.0770128816366196, 0.0510944165289402, -210.178421020508, 124.329437255859, 84.5975341796875, -28.2586441040039, 18.7482776641846, -77.1216125488281, -10.3690576553345, 89.6273880004883, -94.1709136962891, 50.043025970459, 334.507873535156
InChI%3D1S%2FC22H31NO%2Fc1-16%282%2923%2817%283%294%2914-13-20%2819-9-7-6-8-10-19%2921-15-18%285%2911-12-22%2821%2924%2Fh6-12%2C15-17%2C20%2C24H%2C13-14H2%2C1-5H3, 605.784790039062, 0.245067968964577, 460.043609619141, 34.6182708740234, 35.8694152832031, 14.7948713302612, 1.0, 0.0528074838221073, 2.93128824234009, 0.148225545883179, 61.2925834655762, 0.234569251537323, 0.765430748462677, 1.0, 3.23314595222473, -0.344670355319977, 1.12470543384552, 150.020706176758, 489.537567138672, 0.947192490100861, -0.0179581996053457, 0.0361702032387257, -220.436782836914, 719.314636230469, 95.9469833374023, -11.485315322876, 23.1329536437988, -140.982162475586, -7.3455286026001, 33.7734642028809, 339.516845703125, 313.087799072266, 939.751403808594
InChI%3D1S%2FC23H31NO2%2Fc1-6-22%2826-19%283%2925%2923%2817-18%282%2924%284%295%2C20-13-9-7-10-14-20%2921-15-11-8-12-16-21%2Fh7-16%2C18%2C22H%2C6%2C17H2%2C1-5H3%2Ft18-%2C22-%2Fm0%2Fs1, 661.07421875, 0.1786098331213, 636.828979492188, 40.0925331115723, 38.7434158325195, 16.0456962585449, 3.0, 0.0532985664904118, 0.0, 0.148414939641953, 63.8545837402344, 0.25051349401474, 0.74948650598526, 0.0, 0.140023499727249, -0.436531573534012, 1.30601572990417, 174.931625366211, 523.360595703125, 0.946701407432556, -0.0245084334164858, 0.0329066887497902, -304.826599121094, 911.980590820312, 122.153388977051, -17.1140480041504, 22.9784851074219, -212.858047485352, -11.9506063461304, 37.2179718017578, 348.428985595703, 365.458648681641, 1216.80725097656
InChI%3D1S%2FC16H21NO2%2Fc1-12%282%2917-10-14%2818%2911-19-16-9-5-7-13-6-3-4-8-15%2813%2916%2Fh3-9%2C12%2C14%2C17-18H%2C10-11H2%2C1-2H3, 585.297668457031, 0.254031181335449, 455.111175537109, 47.1167259216309, 25.5333461761475, 15.2429342269897, 2.0, 0.100811295211315, 7.39367866516113, 0.137391537427902, 44.8666534423828, 0.298209726810455, 0.701790273189545, 2.0, 2.99987030029297, -0.456436216831207, 1.07415175437927, 194.109924316406, 456.807556152344, 0.899188697338104, -0.0364087820053101, 0.0359763167798519, -297.102294921875, 699.184143066406, 126.349548339844, -23.6991119384766, 23.4176139831543, -193.389099121094, -15.4261665344238, 65.6198348999023, 262.697631835938, 297.344024658203, 996.286437988281
InChI%3D1S%2FC25H27ClN2%2Fc1-20-6-5-7-21%2818-20%2919-27-14-16-28%2817-15-27%2925%2822-8-3-2-4-9-22%2923-10-12-24%2826%2913-11-23%2Fh2-13%2C18%2C25H%2C14-17%2C19H2%2C1H3, 720.744140625, 0.184241577982903, 574.633544921875, 44.3781394958496, 33.8965873718262, 18.4705390930176, 2.0, 0.00657641934230924, 0.84651255607605, 0.0451802462339401, 66.3834075927734, 0.320835053920746, 0.679164946079254, 0.0, 0.363739609718323, -0.515708386898041, 1.09168577194214, 232.770782470703, 492.744659423828, 0.993423581123352, -0.0260775033384562, 0.035090234130621, -374.154388427734, 792.034912109375, 168.878799438477, -18.9196319580078, 25.4585056304932, -271.454803466797, -13.7264852523804, 4.77129364013672, 259.973907470703, 357.493865966797, 1166.18933105469
InChI%3D1S%2FC10H17N%2Fc11-10-4-7-1-8%285-10%293-9%282-7%296-10%2Fh7-9H%2C1-6%2C11H2, 331.032989501953, 0.477567970752716, 76.0775146484375, 19.1245880126953, 17.9245185852051, 4.75879716873169, 1.0, 0.0447878614068031, 7.41253852844238, 0.174712404608727, 30.0354804992676, 0.0686542317271233, 0.931345760822296, 1.0, 4.37131071090698, -0.0466949343681335, 0.633451581001282, 23.7924270629883, 322.761993408203, 0.955212116241455, -0.0155613124370575, 0.039623636752367, -16.182336807251, 219.525451660156, 8.24537086486816, -5.39284181594849, 13.7317457199097, -5.60805988311768, -1.86891317367554, 15.5214309692383, 298.969573974609, 111.854598999023, 235.707778930664
InChI%3D1S%2FC17H21NO%2Fc1-18%282%2912-13-19-17-11-7-6-10-16%2817%2914-15-8-4-3-5-9-15%2Fh3-11H%2C12-14H2%2C1-2H3, 576.168701171875, 0.276302576065063, 309.216400146484, 32.1467781066895, 26.8533477783203, 12.609338760376, 1.0, 0.0203808899968863, 0.0, 0.0635517165064812, 45.8246536254883, 0.281688451766968, 0.718311548233032, 0.0, 0.26381728053093, -0.350537031888962, 0.893876969814301, 165.676696777344, 422.479125976562, 0.979619085788727, -0.0182060692459345, 0.0364508368074894, -206.170394897461, 525.738952636719, 97.443717956543, -10.7080059051514, 21.4387722015381, -121.260322570801, -6.29797601699829, 11.9871397018433, 256.802429199219, 248.483551025391, 731.909301757812
InChI%3D1S%2FC4H3FN2O2%2Fc5-2-1-6-4%289%297-3%282%298%2Fh1H%2C%28H2%2C6%2C7%2C8%2C9%29, 70.6305313110352, 0.271101921796799, 66.0574798583984, 74.082145690918, 7.12262105941772, 9.81258106231689, 2.0, 0.785208404064178, 10.0291566848755, 0.2115718126297, 13.4013786315918, 0.516300797462463, 0.483699172735214, 2.0, 4.34483242034912, -0.652077555656433, 0.610902309417725, 169.776641845703, 159.05615234375, 0.214791625738144, -0.134541049599648, 0.0907471552491188, -214.424468994141, 200.884719848633, 55.8281288146973, -44.2415084838867, 29.8406391143799, -70.5097961425781, -14.548059463501, 258.202270507812, -10.7204885482788, 52.3028793334961, 415.309204101562
InChI%3D1S%2FC12H21NO8S%2Fc1-10%282%2918-7-5-16-12%286-17-22%2813%2C14%2915%299%288%287%2919-10%2920-11%283%2C4%2921-12%2Fh7-9H%2C5-6H2%2C1-4H3%2C%28H2%2C13%2C14%2C15%29%2Ft7-%2C8%3F%2C9%2B%2C12%3F%2Fm1%2Fs1, 464.520477294922, 0.134765833616257, 471.972137451172, 48.1450843811035, 40.2693481445312, 8.98345565795898, 9.0, 0.115829728543758, 0.0, 0.131214991211891, 45.5386543273926, 0.327103137969971, 0.672896862030029, 1.0, 0.184676378965378, -0.831217467784882, 1.70993041992188, 171.851638793945, 353.522827148438, 0.884170293807983, -0.0590929687023163, 0.03254659101367, -436.700439453125, 898.353820800781, 90.2864608764648, -31.0459365844727, 17.0991477966309, -229.431259155273, -16.3107433319092, 60.8539848327637, 181.671188354492, 185.731872558594, 1335.05419921875
InChI%3D1S%2FC10H17N3O6S%2Fc11-5%2810%2818%2919%291-2-7%2814%2913-6%284-20%299%2817%2912-3-8%2815%2916%2Fh5-6%2C20H%2C1-4%2C11H2%2C%28H%2C12%2C17%29%28H%2C13%2C14%29%28H%2C15%2C16%29%28H%2C18%2C19%29%2Ft5-%2C6-%2Fm0%2Fs1, 312.455780029297, 0.119817934930325, 525.76318359375, 98.7169570922852, 24.76051902771, 16.3728179931641, 9.0, 0.453527212142944, 2.54897236824036, 0.0965572968125343, 39.9474792480469, 0.44665601849556, 0.553343951702118, 5.0, 0.780405342578888, -1.29815983772278, 1.60823726654053, 255.383728027344, 316.384490966797, 0.546472787857056, -0.122569844126701, 0.0500822030007839, -742.246520996094, 919.539001464844, 146.020294189453, -70.08154296875, 28.6354122161865, -424.392974853516, -40.0704002380371, 259.312438964844, 61.0007705688477, 180.89860534668, 1661.78552246094
InChI%3D1S%2FC17H14ClFN2O3%2Fc18-10-5-6-14-12%289-10%2915%2811-3-1-2-4-13%2811%2919%2920-16%2823%2917%2824%2921%2814%297-8-22%2Fh1-6%2C9%2C16%2C22-23H%2C7-8H2, 417.400482177734, 0.186132535338402, 449.442077636719, 80.4389801025391, 21.1858978271484, 21.2479038238525, 5.0, 0.314405202865601, 2.60271406173706, 0.12202426046133, 46.5981025695801, 0.427717596292496, 0.572282433509827, 2.0, 0.506549775600433, -0.906253278255463, 1.21255898475647, 260.400939941406, 348.414184570312, 0.685594797134399, -0.0747986733913422, 0.057325154542923, -551.74072265625, 738.224243164062, 158.536026000977, -45.5385627746582, 34.9004211425781, -335.908081054688, -27.7245655059814, 191.414642333984, 88.0132369995117, 212.119812011719, 1289.96496582031
InChI%3D1S%2FC11H18N2O2S%2Fc1-4-6-7%283%2911%285-2%298%2814%2912-10%2816%2913-9%2811%2915%2Fh7H%2C4-6H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29, 385.121734619141, 0.237984031438828, 229.087326049805, 38.2402763366699, 23.4577255249023, 8.95243167877197, 4.0, 0.225536495447159, 4.18172693252563, 0.150238633155823, 38.0662727355957, 0.364910393953323, 0.635089576244354, 2.0, 3.65262126922607, -0.53230208158493, 0.926417887210846, 181.460998535156, 315.814483642578, 0.774463534355164, -0.0406963787972927, 0.0362031981348991, -264.700805664062, 460.684906005859, 90.2361068725586, -20.2373123168945, 18.0029621124268, -131.629211425781, -10.0635194778442, 112.153770446777, 134.353485107422, 157.046813964844, 725.385681152344
InChI%3D1S%2FC9H11FN2O5%2Fc1-3-5%2813%296%2814%298%2817-3%2912-2-4%2810%297%2815%2911-9%2812%2916%2Fh2-3%2C5-6%2C8%2C13-14H%2C1H3%2C%28H%2C11%2C15%2C16%29%2Ft3%3F%2C5-%2C6-%2C8%3F%2Fm1%2Fs1, 231.27880859375, 0.157780542969704, 293.536376953125, 74.7518920898438, 23.115104675293, 10.7651414871216, 7.0, 0.467625021934509, 4.00812196731567, 0.113766573369503, 32.6088943481445, 0.365971207618713, 0.634028792381287, 4.0, 0.450803458690643, -0.897766649723053, 1.55534052848816, 158.988296508789, 275.440124511719, 0.532374978065491, -0.115029029548168, 0.0570404939353466, -390.015319824219, 675.684143066406, 69.0690307617188, -49.9718780517578, 24.7800121307373, -169.433746337891, -21.7092037200928, 203.149597167969, 116.451820373535, 119.65901184082, 1065.69946289062
InChI%3D1S%2FC17H18F3NO%2Fc1-21-12-11-16%2813-5-3-2-4-6-13%2922-15-9-7-14%288-10-15%2917%2818%2C19%2920%2Fh2-10%2C16%2C21H%2C11-12H2%2C1H3, 584.638854980469, 0.203787744045258, 340.089660644531, 47.9956359863281, 25.8627262115479, 11.7992820739746, 1.0, 0.0144390538334846, 0.383040487766266, 0.251578539609909, 45.4952735900879, 0.416434109210968, 0.583565890789032, 1.0, 0.0, -0.689670145511627, 0.966462552547455, 247.030456542969, 346.173736572266, 0.985560953617096, -0.0473780818283558, 0.0335310511291027, -409.115203857422, 573.309631347656, 146.539489746094, -28.1048755645752, 19.8907604217529, -242.688842773438, -16.6719303131104, 8.56530666351318, 99.1432800292969, 205.351699829102, 982.4248046875
InChI%3D1S%2FC8H10N4O2%2Fc1-10-4-9-6-5%2810%297%2813%2912%283%298%2814%2911%286%292%2Fh4H%2C1-3H3, 316.656829833984, 0.190361648797989, 184.994384765625, 39.4811172485352, 23.8208980560303, 6.20429372787476, 6.0, 0.232437178492546, 2.41084361076355, 0.189274147152901, 29.4191017150879, 0.27791154384613, 0.72208845615387, 1.0, 0.708337604999542, -0.418335646390915, 1.08694779872894, 114.651977539062, 297.896453857422, 0.767562806606293, -0.0592467896640301, 0.0364537723362446, -172.583709716797, 448.418579101562, 47.2994918823242, -24.4421691894531, 15.0389461517334, -71.1991348266602, -10.0835781097412, 95.8915939331055, 183.244476318359, 122.896713256836, 621.002319335938
InChI%3D1S%2FC27H36O7%2Fc1-6-23%2832%2934-27%2822%2831%2914-33-16%283%2928%2910-8-19-18-11-15%282%2920-12-17%2829%297-9-25%2820%2C4%2924%2818%2921%2830%2913-26%2819%2C27%295%2Fh7%2C9%2C12%2C15%2C18-19%2C21%2C24%2C30H%2C6%2C8%2C10-11%2C13-14H2%2C1-5H3%2Ft15-%2C18-%2C19%3F%2C21%2B%2C24%3F%2C25-%2C26-%2C27-%2Fm0%2Fs1, 547.196838378906, 0.145397886633873, 1022.25518798828, 76.6802368164062, 47.0194511413574, 16.8913478851318, 7.0, 0.264850467443466, 3.86333513259888, 0.0969942584633827, 77.1385498046875, 0.316407114267349, 0.683592915534973, 1.0, 0.109812185168266, -0.854028344154358, 1.84511566162109, 235.512573242188, 508.821441650391, 0.735149562358856, -0.0725306048989296, 0.0304879732429981, -635.682373046875, 1373.38232421875, 175.300018310547, -53.9869995117188, 22.6932353973389, -473.160003662109, -40.1843605041504, 197.13720703125, 273.308868408203, 378.733123779297, 2009.06469726562
InChI%3D1S%2FC6H12F2N2O2%2Fc7-4%288%296%2810%2C5%2811%2912%292-1-3-9%2Fh4H%2C1-3%2C9-10H2%2C%28H%2C11%2C12%29, 187.96337890625, 0.192519247531891, 133.410140991211, 62.8451080322266, 15.1624841690063, 7.56259298324585, 4.0, 0.502116143703461, 4.24127960205078, 0.165844514966011, 23.4795150756836, 0.454504191875458, 0.545495808124542, 3.0, 0.125174075365067, -0.779910683631897, 0.936048626899719, 171.586502075195, 205.938079833984, 0.497883856296539, -0.113404676318169, 0.053061593323946, -294.435455322266, 353.38134765625, 64.7781219482422, -42.8130531311035, 20.032054901123, -111.156623840332, -16.1629791259766, 189.561187744141, 34.3515739440918, 77.7466812133789, 647.816833496094
InChI%3D1S%2FC28H28N2O2%2Fc29-22-28%2824-12-6-2-7-13-24%2C25-14-8-3-9-15-25%2918-21-30-19-16-27%2817-20-30%2C26%2831%2932%2923-10-4-1-5-11-23%2Fh1-15H%2C16-21H2%2C%28H%2C31%2C32%29, 668.47021484375, 0.15086342394352, 911.859313964844, 73.6328964233398, 34.2077941894531, 29.8288860321045, 4.0, 0.161474838852882, 2.98171472549438, 0.122754782438278, 71.7542037963867, 0.345930099487305, 0.654069900512695, 1.0, 0.138977006077766, -0.758857190608978, 1.43481492996216, 275.774627685547, 521.422973632812, 0.838525176048279, -0.045428778976202, 0.0469358898699284, -604.959106445312, 1143.8310546875, 219.846878051758, -36.2157135009766, 37.417179107666, -482.27197265625, -28.8710803985596, 128.727355957031, 245.648315429688, 415.677124023438, 1748.79016113281
InChI%3D1S%2FC23H28N2O3%2Fc1-16-13-19-20%2825-16%2911-8-12-21%2819%2927-15-18%2814-24-23%282%2C3%294%2928-22%2826%2917-9-6-5-7-10-17%2Fh5-13%2C18%2C24-25H%2C14-15H2%2C1-4H3, 597.870910644531, 0.161845594644547, 674.008422851562, 44.3911666870117, 38.9062118530273, 15.5787115097046, 4.0, 0.0864430069923401, 1.35509848594666, 0.138779491186142, 65.0897903442383, 0.256121963262558, 0.743878066539764, 2.0, 0.597926676273346, -0.541834652423859, 1.57369923591614, 167.617202758789, 486.825744628906, 0.91355699300766, -0.031456720083952, 0.0363737381994724, -354.599884033203, 1029.89636230469, 109.695899963379, -20.5866298675537, 23.804536819458, -232.065399169922, -13.4727745056152, 56.5720176696777, 319.208526611328, 318.599670410156, 1384.49621582031
InChI%3D1S%2FC25H32N2O2%2Fc1-21%2820-26-16-18-29-19-17-26%2925%2822-10-4-2-5-11-22%2C23-12-6-3-7-13-23%2924%2828%2927-14-8-9-15-27%2Fh2-7%2C10-13%2C21H%2C8-9%2C14-20H2%2C1H3, 645.322082519531, 0.188853323459625, 745.001586914062, 44.1883544921875, 41.8166236877441, 17.8670330047607, 4.0, 0.0507163852453232, 4.60384893417358, 0.10888908803463, 69.1413726806641, 0.19463649392128, 0.805363476276398, 0.0, 0.0, -0.389608502388, 1.6121152639389, 132.313705444336, 547.4853515625, 0.949283599853516, -0.0263394564390182, 0.0386626236140728, -264.855499267578, 1095.91442871094, 89.9467315673828, -17.9055366516113, 26.2828159332275, -180.04850769043, -12.1721677780151, 34.4769515991211, 415.171661376953, 372.180023193359, 1360.76989746094
InChI%3D1S%2FC22H27ClO3%2Fc1-11%2824%2922%2826%297-5-14-12-9-18%2823%2917-10-19%2825%2913-8-16%2813%2921%2817%2C3%2915%2812%294-6-20%2814%2C22%292%2Fh9-10%2C12-16%2C26H%2C4-8H2%2C1-3H3%2Ft12%3F%2C13%3F%2C14-%2C15-%2C16-%2C20-%2C21-%2C22-%2Fm0%2Fs1, 590.341857910156, 0.241870790719986, 547.473815917969, 64.9494857788086, 31.8525886535645, 19.0752716064453, 3.0, 0.172081738710403, 3.33389139175415, 0.134074226021767, 61.3094100952148, 0.31690901517868, 0.68309098482132, 1.0, 4.09900712966919, -0.499559432268143, 1.0767902135849, 225.969970703125, 487.073699951172, 0.827918231487274, -0.0535697713494301, 0.0375178977847099, -356.207672119141, 767.798461914062, 161.12646484375, -38.1975860595703, 26.7518997192383, -253.991638183594, -27.2365474700928, 122.701797485352, 261.103729248047, 347.304809570312, 1124.00610351562
InChI%3D1S%2FC15H10O2%2Fc16-14-11-8-4-5-9-12%2811%2915%2817%2913%2814%2910-6-2-1-3-7-10%2Fh1-9%2C13H, 414.977233886719, 0.25663036108017, 153.361114501953, 51.6557769775391, 12.8480701446533, 9.77146434783936, 2.0, 0.162245348095894, 10.2246494293213, 0.156556889414787, 34.6719284057617, 0.451562136411667, 0.548437833786011, 0.0, 3.86494994163513, -0.514624536037445, 0.625029325485229, 223.678863525391, 271.665710449219, 0.837754666805267, -0.0644585192203522, 0.0398239903151989, -254.916473388672, 309.604888916016, 110.798110961914, -31.929178237915, 19.726598739624, -126.271499633789, -15.8159456253052, 80.3673553466797, 47.9868621826172, 134.568145751953, 564.521362304688
InChI%3D1S%2FC4H11NO%2Fc1-5%282%293-4-6%2Fh6H%2C3-4H2%2C1-2H3, 254.26676940918, 0.542027950286865, 57.2815551757812, 27.430456161499, 14.0052766799927, 4.85676288604736, 2.0, 0.189481928944588, 10.805438041687, 0.288302153348923, 16.2767238616943, 0.200101003050804, 0.799898982048035, 1.0, 7.93402576446533, -0.145604610443115, 0.582050979137421, 62.7734718322754, 250.935470581055, 0.810518085956573, -0.0380885116755962, 0.0493506789207458, -45.6774673461914, 182.594589233398, 19.6925983428955, -11.9487066268921, 15.4817485809326, -14.3294296264648, -3.74841618537903, 59.4421730041504, 188.161987304688, 78.7206954956055, 228.272048950195
InChI%3D1S%2FC9H9Cl2NO2%2Fc1-12%289%2814%298%2810%2911%296-2-4-7%2813%295-3-6%2Fh2-5%2C8%2C13H%2C1H3, 328.300933837891, 0.285180956125259, 96.7519760131836, 54.0220565795898, 13.6168632507324, 5.90218687057495, 2.0, 0.221710979938507, 10.5012674331665, 0.199428483843803, 28.9051361083984, 0.569735288619995, 0.430264711380005, 1.0, 0.338674873113632, -0.720003724098206, 0.54374760389328, 240.327987670898, 181.495956420898, 0.778289020061493, -0.0948973968625069, 0.0331703834235668, -303.714813232422, 229.365768432617, 101.376106262207, -40.0299949645996, 13.9920616149902, -128.114196777344, -16.8856105804443, 93.5230026245117, -58.83203125, 76.5593414306641, 533.08056640625
InChI%3D1S%2FC17H20ClNO%2Fc1-19%282%2913-12-17%2820%2C14-8-4-3-5-9-14%2915-10-6-7-11-16%2815%2918%2Fh3-11%2C20H%2C12-13H2%2C1-2H3, 529.007568359375, 0.277487397193909, 277.627502441406, 42.5605773925781, 24.264139175415, 11.0116720199585, 2.0, 0.057521004229784, 6.10075044631958, 0.154533818364143, 47.3378601074219, 0.35606524348259, 0.643934786319733, 1.0, 0.717907011508942, -0.487270057201385, 0.881215333938599, 199.857192993164, 361.436584472656, 0.942479014396667, -0.0408737882971764, 0.0349520668387413, -273.501647949219, 494.620666503906, 112.178596496582, -22.9422016143799, 19.6183757781982, -153.514770507812, -12.8773145675659, 32.2861785888672, 161.579376220703, 202.872085571289, 768.122314453125
InChI%3D1S%2FC12H19N2O2%2Fc1-13%282%2912%2815%2916-11-8-6-7-10%289-11%2914%283%2C4%295%2Fh6-9H%2C1-5H3%2Fq%2B1, 437.387512207031, 0.254855036735535, 225.014205932617, 28.5568046569824, 28.2649326324463, 8.70048236846924, 2.0, 0.083671048283577, 0.0, 0.268881350755692, 37.5930671691895, 0.229408830404282, 0.770591139793396, 0.0, 1.77575063705444, -0.294012695550919, 0.987597465515137, 109.502769470215, 367.823089599609, 0.916328966617584, -0.0216398350894451, 0.0381868109107018, -140.339874267578, 471.405822753906, 52.2685050964355, -10.3292531967163, 18.2275524139404, -66.9878540039062, -4.930419921875, 39.9383544921875, 258.3203125, 175.571487426758, 611.745727539062
InChI%3D1S%2FC7H10N2O2S%2Fc1-3-11-7%2810%299-5-4-8%282%296%289%2912%2Fh4-5H%2C3H2%2C1-2H3, 351.433868408203, 0.287333160638809, 121.064666748047, 25.9323997497559, 21.0924835205078, 5.6619701385498, 4.0, 0.116042405366898, 1.22743821144104, 0.328223466873169, 27.0255165100098, 0.272777676582336, 0.727222323417664, 0.0, 2.58054637908936, -0.287299335002899, 0.765936970710754, 108.447860717773, 289.120849609375, 0.88395756483078, -0.0294060129672289, 0.0358214564621449, -114.221221923828, 304.512573242188, 43.1154747009277, -11.6909103393555, 14.2414894104004, -45.4107818603516, -4.64793968200684, 46.1348266601562, 180.672973632812, 114.94539642334, 418.733795166016
InChI%3D1S%2FC7H9ClO%2Fc1-3-7%289%2C4-2%295-6-8%2Fh1%2C5-6%2C9H%2C4H2%2C2H3, 349.498321533203, 0.471317857503891, 71.1805038452148, 39.4111289978027, 10.2588634490967, 5.63844013214111, 1.0, 0.104894302785397, 10.2011737823486, 0.267716705799103, 21.3031368255615, 0.410789340734482, 0.589210689067841, 1.0, 5.17029190063477, -0.325512796640396, 0.466895312070847, 160.394668579102, 230.060134887695, 0.895105719566345, -0.063952162861824, 0.0369843021035194, -127.098030090332, 182.301513671875, 62.6268692016602, -24.9704303741455, 14.4406986236572, -49.6260375976562, -9.74982452392578, 40.956485748291, 69.6654739379883, 89.8280868530273, 309.399536132812
InChI%3D1S%2FC5H8N4O12%2Fc10-6%2811%2918-1-5%282-19-7%2812%2913%2C3-20-8%2814%2915%294-21-9%2816%2917%2Fh1-4H2, 577.738952636719, 0.125348091125488, 167.458114624023, 67.6063842773438, 16.1536560058594, 12.0602998733521, 0.0, 0.0524973943829536, 2.32392120361328, 0.10620091855526, 28.1583442687988, 0.722446322441101, 0.277553647756577, 0.0, 3.80349612236023, -1.17236375808716, 0.450405538082123, 440.511077880859, 169.23811340332, 0.947502613067627, -0.0784376114606857, 0.0324381142854691, -714.847839355469, 274.634429931641, 268.601287841797, -47.8272743225098, 19.7791156768799, -435.877899169922, -29.1626415252686, 32.0102424621582, -271.27294921875, 103.192810058594, 989.482238769531
InChI%3D1S%2FC26H34FNO5%2Fc1-15%282%2925-21%2811-10-19%2829%2912-20%2830%2913-23%2831%2932%2924%2817-6-8-18%2827%299-7-17%2922%2814-33-5%2926%2828-25%2916%283%294%2Fh6-11%2C15-16%2C19-20%2C29-30H%2C12-14H2%2C1-5H3%2C%28H%2C31%2C32%29%2Fb11-10%2B%2Ft19-%2C20-%2Fm1%2Fs1, 574.664733886719, 0.143139734864235, 1261.33215332031, 88.7173385620117, 42.5660362243652, 25.0728073120117, 6.0, 0.284281969070435, 3.39161229133606, 0.0954907685518265, 74.0979614257812, 0.28527557849884, 0.71472442150116, 3.0, 0.51952862739563, -0.780926644802094, 1.95651996135712, 229.053634643555, 573.866943359375, 0.715718030929565, -0.0716015100479126, 0.0388917773962021, -627.022094726562, 1570.93005371094, 183.911880493164, -57.4903259277344, 31.2270088195801, -503.448944091797, -46.1601676940918, 228.255828857422, 344.813293457031, 460.769561767578, 2197.9521484375
InChI%3D1S%2FC16H18N4O2%2Fc21-15%2818-12-13-4-2-1-3-5-13%298-11-19-20-16%2822%2914-6-9-17-10-7-14%2Fh1-7%2C9-10%2C19H%2C8%2C11-12H2%2C%28H%2C18%2C21%29%28H%2C20%2C22%29, 490.423583984375, 0.176160335540771, 509.822875976562, 66.9191055297852, 23.2757263183594, 19.271276473999, 6.0, 0.212460994720459, 4.52519512176514, 0.123665951192379, 46.1662750244141, 0.334905743598938, 0.665094256401062, 3.0, 0.53281044960022, -0.6620032787323, 1.31468212604523, 208.555603027344, 414.173675537109, 0.787539005279541, -0.0577660836279392, 0.0496949106454849, -412.248809814453, 818.691040039062, 129.873672485352, -35.9726333618164, 30.946475982666, -256.719390869141, -22.4012107849121, 132.305679321289, 205.618072509766, 257.918060302734, 1230.93981933594
InChI%3D1S%2FC17H17N7O8S4%2Fc1-23-16%2820-21-22-23%2934-4-5-3-33-15-17%2832-2%2C14%2831%2924%2815%297%285%2911%2829%2930%2919-9%2826%2913-35-12%2836-13%296%288%2818%2925%2910%2827%2928%2Fh13%2C15H%2C3-4H2%2C1-2H3%2C%28H2%2C18%2C25%29%28H%2C19%2C26%29%28H%2C27%2C28%29%28H%2C29%2C30%29%2Ft13%3F%2C15%3F%2C17-%2Fm0%2Fs1, , , , , 38.0725173950195, , 15.0, , , , 66.9714813232422, , , 4.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC14H16N2O6S3.2Na%2Fc17-23%2818%299-15-11-1-5-13%286-2-11%2925%2821%2C22%2914-7-3-12%284-8-14%2916-10-24%2819%2920%3B%3B%2Fh1-8%2C15-16H%2C9-10H2%2C%28H%2C17%2C18%29%28H%2C19%2C20%29%3B%3B%2Fq%3B2%2A%2B1%2Fp-2, , , , , 33.7728996276855, , 8.0, , , , 96.8871002197266, , , 2.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC5H9NO3S%2Fc1-3%2810%295%289%296-2-4%287%298%2Fh3%2C10H%2C2H2%2C1H3%2C%28H%2C6%2C9%29%28H%2C7%2C8%29, 244.244689941406, 0.24657915532589, 117.002647399902, 56.007396697998, 14.3968629837036, 6.76298952102661, 4.0, 0.365224182605743, 4.32573318481445, 0.199174970388412, 21.2071361541748, 0.43910476565361, 0.560895264148712, 2.0, 0.601323246955872, -0.618689179420471, 0.790289402008057, 168.955718994141, 215.817428588867, 0.634775817394257, -0.0998791977763176, 0.0456803254783154, -238.054992675781, 304.082153320312, 65.0096282958984, -38.4308319091797, 17.5765628814697, -91.59716796875, -14.7871532440186, 140.528457641602, 46.8617134094238, 83.0407562255859, 542.137145996094
InChI%3D1S%2FC11H15NO5%2Fc1-15-9-4-2-3-5-10%289%2916-6-8%2813%297-17-11%2812%2914%2Fh2-5%2C8%2C13H%2C6-7H2%2C1H3%2C%28H2%2C12%2C14%29, 316.001831054688, 0.181232199072838, 306.335693359375, 68.2668304443359, 22.1461048126221, 12.3299560546875, 4.0, 0.330392777919769, 5.34709358215332, 0.128666520118713, 34.4718933105469, 0.357537776231766, 0.642462193965912, 3.0, 0.675746917724609, -0.765478491783142, 1.37549376487732, 168.72966003418, 303.191528320312, 0.669607222080231, -0.089293897151947, 0.0553633756935596, -361.245513916016, 649.124694824219, 79.6270980834961, -42.1396827697754, 26.1271495819092, -170.479415893555, -19.8866081237793, 155.919357299805, 134.461883544922, 143.08251953125, 1010.37017822266
InChI%3D1S%2FC9H5ClINO%2Fc10-6-4-7%2811%299%2813%298-5%286%292-1-3-12-8%2Fh1-4%2C13H, 325.527008056641, 0.400030344724655, 57.6489448547363, 45.0229835510254, 10.7960348129272, 5.96970701217651, 1.0, 0.19664640724659, 12.3379802703857, 0.244023039937019, 28.6059646606445, 0.60685807466507, 0.39314192533493, 1.0, 6.24042272567749, -0.54196161031723, 0.351099938154221, 245.905044555664, 159.305084228516, 0.803353607654572, -0.0747528448700905, 0.0363573655486107, -219.608352661133, 142.269256591797, 99.6432189941406, -30.2906112670898, 14.7323732376099, -88.9875335693359, -12.2740631103516, 79.6831207275391, -86.5999603271484, 64.5520401000977, 361.877593994141
InChI%3D1S%2FC22H26N2O4S%2Fc1-15%2825%2928-20-21%2816-9-11-17%2827-4%2912-10-16%2929-19-8-6-5-7-18%2819%2924%2822%2820%2926%2914-13-23%282%293%2Fh5-12%2C20-21H%2C13-14H2%2C1-4H3%2Ft20-%2C21%3F%2Fm1%2Fs1, 656.404479980469, 0.153952285647392, 870.606811523438, 53.3812026977539, 40.4113807678223, 18.3551921844482, 5.0, 0.0986634492874146, 2.96384525299072, 0.114402607083321, 64.364616394043, 0.275159925222397, 0.724840104579926, 0.0, 0.0431736931204796, -0.623154759407043, 1.64154553413391, 200.387100219727, 527.869750976562, 0.901336550712585, -0.038690909743309, 0.0346090607345104, -453.816711425781, 1195.466796875, 145.93327331543, -28.1769199371338, 25.2042846679688, -330.4951171875, -20.5200347900391, 71.8523330688477, 327.482635498047, 384.424743652344, 1649.28344726562
InChI%3D1S%2FC16H20N4O2.2H2O%2Fc1-5-6-11-14%2821%2919-13-9-10%282%297-8-12%2813%2917-16%2818%283%294%2920%2819%2915%2811%2922%3B%3B%2Fh7-9%2C11H%2C5-6H2%2C1-4H3%3B2%2A1H2, , , , , 31.7873821258545, , 8.0, , , , 53.1046180725098, , , 3.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC15H17NS2%2Fc1-16-8-2-5-12%2811-16%2915%2813-6-3-9-17-13%2914-7-4-10-18-14%2Fh3-4%2C6-7%2C9-10H%2C2%2C5%2C8%2C11H2%2C1H3, 576.658264160156, 0.353945523500443, 198.843963623047, 30.8224563598633, 26.2177257537842, 10.9683437347412, 1.0, 0.00845727697014809, 1.74090087413788, 0.0814197659492493, 45.3022727966309, 0.309697270393372, 0.690302729606628, 0.0, 2.40276336669922, -0.263752162456512, 0.587892949581146, 180.112747192383, 401.464050292969, 0.99154269695282, -0.0205695834010839, 0.032428503036499, -153.392135620117, 341.904907226562, 104.749389648438, -11.9627923965454, 18.8596649169922, -89.2093048095703, -6.95728254318237, 4.91855621337891, 221.351318359375, 233.482177734375, 495.297027587891
InChI%3D1S%2FC14H18N4O3%2Fc1-19-10-5-8%286-11%2820-2%2912%2810%2921-3%294-9-7-17-14%2816%2918-13%289%2915%2Fh5-7H%2C4H2%2C1-3H3%2C%28H4%2C15%2C16%2C17%2C18%29, 523.557983398438, 0.157160982489586, 684.503173828125, 74.4682922363281, 28.9321403503418, 24.5029010772705, 4.0, 0.1832395195961, 2.64517784118652, 0.0860552415251732, 44.7818603515625, 0.243093326687813, 0.756906688213348, 4.0, 3.40384817123413, -0.535015046596527, 1.66584777832031, 155.8271484375, 485.190643310547, 0.8167604804039, -0.0565402433276176, 0.0596317201852798, -342.954162597656, 1067.83801269531, 99.8879699707031, -36.2433013916016, 38.2249946594238, -219.839721679688, -23.2326011657715, 117.459785461426, 329.363494873047, 311.015838623047, 1410.79223632812
InChI%3D1S%2FC16H15F2N3O4S%2Fc1-23-13-5-6-19-12%2814%2813%2924-2%298-26%2822%2916-20-10-4-3-9%2825-15%2817%2918%297-11%2810%2921-16%2Fh3-7%2C15H%2C8H2%2C1-2H3%2C%28H%2C20%2C21%29, 561.291625976562, 0.14082670211792, 767.189758300781, 85.150016784668, 33.756519317627, 24.5936985015869, 4.0, 0.194186270236969, 1.94513356685638, 0.142317727208138, 50.0174827575684, 0.356780648231506, 0.643219351768494, 2.0, 2.03644371032715, -0.877075850963593, 1.58122980594635, 248.516479492188, 448.036102294922, 0.805813729763031, -0.0715556591749191, 0.0506892688572407, -610.929443359375, 1101.40966796875, 173.104797363281, -49.8422813415527, 35.3077392578125, -425.544494628906, -34.7177696228027, 135.260940551758, 199.519638061523, 312.080718994141, 1712.33923339844
InChI%3D1S%2FC22H24N2O8%2Fc1-21%2831%298-5-4-6-11%2825%2912%288%2916%2826%2913-9%2821%297-10-15%2824%282%293%2917%2827%2914%2820%2823%2930%2919%2829%2922%2810%2C32%2918%2813%2928%2Fh4-6%2C9-10%2C15%2C25%2C27-28%2C31-32H%2C7H2%2C1-3H3%2C%28H2%2C23%2C30%29%2Ft9-%2C10-%2C15%3F%2C21%2B%2C22%3F%2Fm0%2Fs1, 408.607025146484, 0.107330493628979, 1212.85546875, 135.792938232422, 25.760139465332, 35.5035820007324, 9.0, 0.467302083969116, 1.51609873771667, 0.0619714893400669, 60.6718597412109, 0.417905271053314, 0.582094728946686, 7.0, 0.38660404086113, -1.47993814945221, 2.06138610839844, 320.555114746094, 446.496948242188, 0.532697916030884, -0.11668985337019, 0.0603423826396465, -1135.18957519531, 1581.19055175781, 245.882461547852, -89.507194519043, 46.2857513427734, -870.74951171875, -68.6566772460938, 358.445037841797, 125.941848754883, 342.486419677734, 2716.38012695312
InChI%3D1S%2FC16H17N9O5S3%2Fc1-24-16%2820-22-23-24%2933-4-6-3-31-13-9%2812%2827%2925%2813%2910%286%2914%2828%2929%2919-11%2826%298%2821-30-2%297-5-32-15%2817%2918-7%2Fh5%2C9%2C13H%2C3-4H2%2C1-2H3%2C%28H2%2C17%2C18%29%28H%2C19%2C26%29%28H%2C28%2C29%29%2Fb21-8%2B%2Ft9%3F%2C13-%2Fm1%2Fs1, , , , , 37.3829345703125, , 12.0, , , , 63.4390678405762, , , 4.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC11H13N%2Fc1-3-9-12%282%2910-11-7-5-4-6-8-11%2Fh1%2C4-8H%2C9-10H2%2C2H3, 420.498748779297, 0.343861103057861, 105.783866882324, 30.1907825469971, 16.1916904449463, 8.20329475402832, 1.0, 0.00667908927425742, 0.972244381904602, 0.145895421504974, 29.1283092498779, 0.30190521478653, 0.69809478521347, 0.0, 7.35871315002441, -0.255285054445267, 0.590295135974884, 127.804374694824, 295.521789550781, 0.993320882320404, -0.0255419928580523, 0.0457760207355022, -108.06884765625, 249.88737487793, 54.1029357910156, -10.8125944137573, 19.3781890869141, -45.7483711242676, -4.57725429534912, 2.82743334770203, 167.717422485352, 125.102111816406, 357.956237792969
InChI%3D1S%2FC15H19N5%2Fc1-19%282%296-5-13-8-17-15-4-3-12%287-14%2813%2915%299-20-11-16-10-18-20%2Fh3-4%2C7-8%2C10-11%2C17H%2C5-6%2C9H2%2C1-2H3, 537.872497558594, 0.190830320119858, 457.289428710938, 44.5991401672363, 31.950174331665, 14.9365978240967, 5.0, 0.110210217535496, 1.68612504005432, 0.0881547778844833, 48.56982421875, 0.226797714829445, 0.773202300071716, 3.0, 0.442687273025513, -0.367073386907578, 1.25143229961395, 137.09782409668, 467.396057128906, 0.889789760112762, -0.0329033546149731, 0.0408759526908398, -221.893615722656, 756.483154296875, 82.8747940063477, -19.8898773193359, 24.7092628479004, -134.133331298828, -12.0233087539673, 66.6213989257812, 330.298217773438, 282.538055419922, 978.376770019531
InChI%3D1S%2FC26H27NO9%2Fc1-10-21%2829%2915%2827%297-17%2835-10%2936-16-9-26%2834%2C11%282%2928%298-14-18%2816%2925%2833%2920-19%2824%2814%2932%2922%2830%2912-5-3-4-6-13%2812%2923%2820%2931%2Fh3-6%2C10%2C15-17%2C21%2C29%2C32-34H%2C7-9%2C27H2%2C1-2H3%2Ft10-%2C15-%2C16-%2C17-%2C21%3F%2C26-%2Fm0%2Fs1, 552.65869140625, 0.106605984270573, 1391.54956054688, 109.084762573242, 35.5625877380371, 26.9782123565674, 8.0, 0.313398569822311, 2.54418253898621, 0.0598323680460453, 72.081413269043, 0.410696655511856, 0.589303374290466, 5.0, 0.26075205206871, -1.49684309959412, 2.1478009223938, 330.57763671875, 474.341613769531, 0.686601400375366, -0.093882828950882, 0.0416397899389267, -1204.83776855469, 1728.80639648438, 266.088317871094, -75.5680999755859, 33.5166702270508, -969.797180175781, -60.8262138366699, 252.260543823242, 143.763977050781, 381.806701660156, 2933.64428710938
InChI%3D1S%2FC12H14N4O4S%2Fc1-19-11-7-10%2814-12%2815-11%2920-2%2916-21%2817%2C18%299-5-3-8%2813%294-6-9%2Fh3-7H%2C13H2%2C1-2H3%2C%28H%2C14%2C15%2C16%29, 423.436676025391, 0.160339713096619, 417.740661621094, 75.4654388427734, 28.2528972625732, 15.8314189910889, 6.0, 0.273390144109726, 3.95897579193115, 0.130927965044975, 40.9631004333496, 0.405739635229111, 0.594260334968567, 2.0, 1.03349447250366, -0.839852571487427, 1.23007714748383, 236.447448730469, 346.309143066406, 0.726609826087952, -0.0828802362084389, 0.0466171205043793, -489.429626464844, 716.835571289062, 137.791320800781, -48.2990074157715, 27.1664352416992, -285.218353271484, -28.1465644836426, 159.319915771484, 109.861694335938, 201.813934326172, 1206.26525878906
InChI%3D1S%2FC9H16ClN3O7%2Fc10-1-2-13%2812-19%299%2818%2911-5-7%2816%296%2815%294%283-14%2920-8%285%2917%2Fh4-8%2C14-17H%2C1-3H2%2C%28H%2C11%2C18%29%2Ft4-%2C5%3F%2C6-%2C7-%2C8%3F%2Fm1%2Fs1, 300.213104248047, 0.138348758220673, 460.608459472656, 100.466148376465, 22.7653121948242, 19.3245182037354, 8.0, 0.448752641677856, 3.65239453315735, 0.083375409245491, 37.6026878356934, 0.453271627426147, 0.546728372573853, 5.0, 0.141590386629105, -1.28751587867737, 1.55297935009003, 246.854843139648, 297.752044677734, 0.551247358322144, -0.119320422410965, 0.0651542022824287, -701.190002441406, 845.763244628906, 134.438842773438, -64.9827194213867, 35.4834289550781, -381.872894287109, -35.3900375366211, 244.393768310547, 50.8971977233887, 162.157806396484, 1546.95324707031
InChI%3D1S%2FC21H27N3O2%2Fc1-4-15%2812-25%2922-21%2826%2914-8-17-16-6-5-7-18-20%2816%2913%2810-23%2818%292%299-19%2817%2924%283%2911-14%2Fh5-8%2C10%2C14-15%2C19%2C25H%2C4%2C9%2C11-12H2%2C1-3H3%2C%28H%2C22%2C26%29%2Ft14-%2C15%2B%2C19-%2Fm1%2Fs1, 537.22265625, 0.199212253093719, 624.792114257812, 49.8198547363281, 31.5169677734375, 19.0775051116943, 4.0, 0.153225108981133, 1.70200169086456, 0.111093588173389, 57.8670310974121, 0.214247956871986, 0.785752058029175, 2.0, 2.60261726379395, -0.423247069120407, 1.5522540807724, 135.926162719727, 498.507720947266, 0.846774876117706, -0.0311296936124563, 0.0473967827856541, -268.522277832031, 984.802551269531, 86.2361602783203, -19.7497329711914, 30.0701236724854, -170.359634399414, -12.529899597168, 97.2112045288086, 362.581573486328, 316.270202636719, 1253.32482910156
InChI%3D1S%2FC18H23NO3%2Fc1-19-8-7-18-11-4-5-13%2820%2917%2818%2922-16-14%2821-2%296-3-10%2815%2816%2918%299-12%2811%2919%2Fh3%2C6%2C11-13%2C17%2C20H%2C4-5%2C7-9H2%2C1-2H3%2Ft11-%2C12%3F%2C13%3F%2C17-%2C18%3F%2Fm0%2Fs1, 458.891021728516, 0.23839507997036, 371.218872070312, 42.5039863586426, 30.9557609558105, 12.2733249664307, 2.0, 0.13553586602211, 4.99686670303345, 0.128584578633308, 50.5222396850586, 0.194301173090935, 0.805698812007904, 1.0, 2.79050779342651, -0.317692935466766, 1.31736123561859, 103.142585754395, 427.696136474609, 0.864464163780212, -0.036514587700367, 0.0435549020767212, -168.643707275391, 699.306335449219, 54.7520790100098, -19.3833560943604, 23.1206283569336, -89.5226135253906, -10.289436340332, 71.9476852416992, 324.553558349609, 227.037658691406, 867.950012207031
InChI%3D1S%2FC22H22FN3O2%2Fc23-17-9-7-16%288-10-17%2921%2827%296-3-13-25-14-11-18%2812-15-25%2926-20-5-2-1-4-19%2820%2924-22%2826%2928%2Fh1-2%2C4-5%2C7-11H%2C3%2C6%2C12-15H2%2C%28H%2C24%2C28%29, 566.731750488281, 0.17297525703907, 673.98486328125, 63.4893684387207, 29.7383460998535, 22.1398410797119, 4.0, 0.177106365561485, 3.83253598213196, 0.101428262889385, 58.1836547851562, 0.325032472610474, 0.674967527389526, 2.0, 2.22809433937073, -0.684268236160278, 1.42096209526062, 223.851791381836, 464.854125976562, 0.822893619537354, -0.045509047806263, 0.0466774217784405, -471.259582519531, 978.625, 154.168060302734, -31.3423519134521, 32.1470184326172, -324.559265136719, -21.5856628417969, 121.974197387695, 241.002334594727, 320.147796630859, 1449.88464355469
InChI%3D1S%2FC5H9Cl2N3O2%2Fc6-1-3-8-5%2811%2910%289-12%294-2-7%2Fh1-4H2%2C%28H%2C8%2C11%29, 379.815856933594, 0.291452348232269, 109.157020568848, 56.746036529541, 13.6168632507324, 5.98181581497192, 3.0, 0.139059707522392, 9.32946109771729, 0.20604695379734, 24.0651378631592, 0.511048197746277, 0.488951832056046, 1.0, 0.0777587890625, -0.586202085018158, 0.560856282711029, 225.4560546875, 215.707931518555, 0.860940277576447, -0.0978930070996284, 0.0307349804788828, -258.611236572266, 247.429580688477, 99.4630889892578, -43.1868667602539, 13.5591669082642, -114.089965820312, -19.0524921417236, 61.3481369018555, -9.7481164932251, 95.1625747680664, 506.040832519531
InChI%3D1S%2FC29H40NO4.BrH%2Fc1-3-4-18-33-26-14-10-22%2811-15-26%2916-17-30%282%2924-12-13-25%2830%2920-27%2819-24%2934-29%2832%2928%2821-31%2923-8-6-5-7-9-23%3B%2Fh5-11%2C14-15%2C24-25%2C27-28%2C31H%2C3-4%2C12-13%2C16-21H2%2C1-2H3%3B1H%2Fq%2B1%3B%2Fp-1%2Ft24-%2C25-%2C27-%2C28-%2C30%3F%3B%2Fm1.%2Fs1, , , , , 51.1582794189453, , 3.0, , , , 85.0697174072266, , , 1.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC19H21NO3%2Fc1-2-8-20-9-7-19-12-4-6-15%2822%2918%2819%2923-17-14%2821%295-3-11%2816%2817%2919%2910-13%2812%2920%2Fh2-6%2C12-13%2C15%2C18%2C21-22H%2C1%2C7-10H2%2Ft12-%2C13%2B%2C15%3F%2C18-%2C19%3F%2Fm0%2Fs1, 445.346008300781, 0.211914584040642, 360.662445068359, 64.8033752441406, 21.3873119354248, 16.1094989776611, 2.0, 0.228974863886833, 7.21192836761475, 0.128970891237259, 47.614688873291, 0.358744710683823, 0.641255259513855, 2.0, 2.81886291503906, -0.604779958724976, 1.08104264736176, 207.211837768555, 370.390625, 0.771025121212006, -0.0639074295759201, 0.0482863001525402, -349.322418212891, 624.412902832031, 119.686065673828, -36.9130897521973, 27.890287399292, -201.769485473633, -21.3210926055908, 132.256439208984, 163.178802490234, 213.938537597656, 973.735290527344
InChI%3D1S%2FC9H16ClN3O2%2Fc10-6-7-13%2812-15%299%2814%2911-8-4-2-1-3-5-8%2Fh8H%2C1-7H2%2C%28H%2C11%2C14%29, 453.483154296875, 0.280855238437653, 201.710006713867, 51.0681228637695, 20.8493118286133, 8.39212703704834, 3.0, 0.137737706303596, 10.0380401611328, 0.198741376399994, 33.5926895141602, 0.387336611747742, 0.612663388252258, 1.0, 0.675016045570374, -0.461052715778351, 0.729262590408325, 203.709045410156, 322.213470458984, 0.862262308597565, -0.0667610839009285, 0.0303409043699503, -242.477996826172, 383.535614013672, 107.13516998291, -35.111156463623, 15.9569644927979, -127.524635314941, -18.465747833252, 72.4393615722656, 118.504417419434, 169.45930480957, 626.013610839844
InChI%3D1S%2FC42H53NO15%2Fc1-8-42%2851%2917-28%2833-22%2835%2842%2941%2850%2952-7%2914-23-34%2838%2833%2949%2937%2848%2932-21%2836%2823%2947%2910-9-11-26%2832%2945%2956-30-15-24%2843%285%296%2939%2819%283%2954-30%2958-31-16-27%2846%2940%2820%284%2955-31%2957-29-13-12-25%2844%2918%282%2953-29%2Fh9-11%2C14%2C18-20%2C24%2C27-31%2C35%2C39-40%2C45-46%2C49%2C51H%2C8%2C12-13%2C15-17H2%2C1-7H3%2Ft18-%2C19-%2C20-%2C24-%2C27-%2C28-%2C29-%2C30-%2C31-%2C35-%2C39%2B%2C40%2B%2C42%2B%2Fm0%2Fs1, 847.197692871094, 0.0677840411663055, 5095.7919921875, 120.761894226074, 77.1639709472656, 47.5683479309082, 14.0, 0.241393536329269, 1.97288155555725, 0.0471768863499165, 122.390029907227, 0.289584398269653, 0.710415601730347, 4.0, 0.00741824740543962, -1.66547405719757, 4.08578252792358, 323.402496337891, 793.379028320312, 0.758606493473053, -0.0699937790632248, 0.0381400808691978, -1859.970703125, 4562.92626953125, 361.169952392578, -78.1677551269531, 42.5941390991211, -2077.18090820312, -87.2963104248047, 269.583831787109, 469.9765625, 886.031066894531, 6422.89697265625
InChI%3D1S%2FC51H79NO13%2Fc1-30-16-12-11-13-17-31%282%2942%2861-8%2928-38-21-19-36%287%2951%2860%2C65-38%2948%2857%2949%2858%2952-23-15-14-18-39%2852%2950%2859%2964-43%2833%284%2926-37-20-22-40%2853%2944%2827-37%2962-9%2929-41%2854%2932%283%2925-35%286%2946%2856%2947%2863-10%2945%2855%2934%285%2924-30%2Fh11-13%2C16-17%2C25%2C30%2C32-34%2C36-40%2C42-44%2C46-47%2C53%2C56%2C60H%2C14-15%2C18-24%2C26-29H2%2C1-10H3%2Fb13-11%2B%2C16-12%2B%2C31-17%3F%2C35-25%2B%2Ft30-%2C32-%2C33-%2C34-%2C36-%2C37%2B%2C38%2B%2C39%2B%2C40-%2C42%2B%2C43%2B%2C44%3F%2C46-%2C47%2B%2C51%3F%2Fm1%2Fs1, , , , , 102.713356018066, , 14.0, , , , 153.962646484375, , , 3.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC14H19Cl2NO2%2Fc15-8-10-17%2811-9-16%2913-6-4-12%285-7-13%292-1-3-14%2818%2919%2Fh4-7H%2C1-3%2C8-11H2%2C%28H%2C18%2C19%29, 458.834350585938, 0.216754674911499, 324.397308349609, 78.6908493041992, 24.5489330291748, 16.4735355377197, 3.0, 0.247459918260574, 10.3334798812866, 0.169248566031456, 44.3730659484863, 0.429466009140015, 0.570533990859985, 1.0, 4.99795818328857, -0.656858623027802, 0.872618973255157, 261.851501464844, 347.862670898438, 0.752540051937103, -0.0847485437989235, 0.0443133115768433, -400.496032714844, 532.048156738281, 159.654571533203, -51.6723899841309, 27.0184555053711, -244.188110351562, -31.5053882598877, 150.879821777344, 86.0111541748047, 212.096801757812, 932.544189453125
InChI%3D1S%2FC40H71NO14%2Fc1-15-27-40%2811%2C48%2933%2844%2922%285%2930%2843%2920%283%2918-38%289%2C47%2935%2855-37-32%2853-28%2842%2916-2%2926%2841%2812%2913%2917-21%284%2950-37%2923%286%2931%2824%287%2936%2846%2952-27%2954-29-19-39%2810%2C49-14%2934%2845%2925%288%2951-29%2Fh20-27%2C29%2C31-35%2C37%2C44-45%2C47-48H%2C15-19H2%2C1-14H3%2Ft20-%2C21-%2C22%2B%2C23%2B%2C24-%2C25%2B%2C26%2B%2C27-%2C29%2B%2C31%2B%2C32%3F%2C33-%2C34%2B%2C35-%2C37%2B%2C38-%2C39-%2C40-%2Fm1%2Fs1, 892.317749023438, 0.0690307766199112, 4839.62451171875, 66.0665130615234, 95.8836975097656, 35.6578407287598, 15.0, 0.123211346566677, 0.0, 0.0473658107221127, 130.070297241211, 0.170863538980484, 0.829136431217194, 4.0, 0.400699943304062, -0.962910413742065, 4.67264175415039, 173.889755249023, 843.821533203125, 0.876788675785065, -0.0304892230778933, 0.0344275273382664, -979.964782714844, 4755.400390625, 176.969573974609, -31.0292282104492, 35.0372848510742, -997.321228027344, -31.5787963867188, 125.393577575684, 669.931762695312, 858.766723632812, 5735.365234375
InChI%3D1S%2FC11H16N2O3%2Fc1-4-6-7%283%2911%285-2%298%2814%2912-10%2816%2913-9%2811%2915%2Fh6H%2C4-5H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29, 349.412689208984, 0.209755957126617, 278.13623046875, 63.954460144043, 21.0893115997314, 13.9529800415039, 5.0, 0.316594749689102, 4.93420314788818, 0.224528014659882, 34.6346893310547, 0.356553554534912, 0.643446445465088, 2.0, 7.95080232620239, -0.589588761329651, 1.06398832798004, 182.299346923828, 328.982482910156, 0.683405220508575, -0.0717104822397232, 0.053376030176878, -301.446014404297, 543.997863769531, 93.2063446044922, -36.6642684936523, 27.2901935577393, -154.123870849609, -18.7457733154297, 161.869140625, 146.683135986328, 168.202758789062, 845.443908691406
InChI%3D1S%2FC4H6O6%2Fc5-1%283%287%298%292%286%294%289%2910%2Fh1-2%2C5-6H%2C%28H%2C7%2C8%29%28H%2C9%2C10%29, 35.7830657958984, 0.195145666599274, 81.7583312988281, 84.1603927612305, 8.47524166107178, 7.92178153991699, 6.0, 0.888689756393433, 4.78503084182739, 0.149778753519058, 15.8527584075928, 0.592838168144226, 0.407161831855774, 4.0, 2.47763872146606, -1.15190374851227, 0.791128695011139, 190.58056640625, 130.890930175781, 0.111310236155987, -0.185142830014229, 0.0766545534133911, -370.30419921875, 254.325302124023, 61.2662162780762, -59.518138885498, 24.6422538757324, -119.04224395752, -19.1333847045898, 285.688415527344, -59.689640045166, 42.0777015686035, 624.629516601562
InChI%3D1S%2FC8H9FN2O3.C4H4N2O2%2Fc9-5-4-11%286-2-1-3-14-6%298%2813%2910-7%285%2912%3B7-3-1-2-5-4%288%296-3%2Fh4%2C6H%2C1-3H2%2C%28H%2C10%2C12%2C13%29%3B1-2H%2C%28H2%2C5%2C6%2C7%2C8%29, , , , , 27.9415187835693, , 7.0, , , , 41.4224815368652, , , 4.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC15H15ClN2O4S%2Fc1-8-4-3-5-9%282%2914%288%2918-15%2820%2910-6-13%2823%2817%2C21%2922%2911%2816%297-12%2810%2919%2Fh3-7%2C19H%2C1-2H3%2C%28H%2C18%2C20%29%28H2%2C17%2C21%2C22%29, 427.223815917969, 0.177496731281281, 378.483825683594, 68.3408813476562, 23.9541053771973, 14.200478553772, 5.0, 0.287027150392532, 2.39097023010254, 0.118605934083462, 46.8898963928223, 0.479659765958786, 0.520340263843536, 3.0, 0.119235686957836, -0.971691310405731, 1.05410146713257, 287.419158935547, 311.795501708984, 0.71297287940979, -0.0745015144348145, 0.0395492352545261, -582.251708984375, 631.633117675781, 172.225784301758, -44.6424026489258, 23.6984825134277, -348.893768310547, -26.7503833770752, 171.990875244141, 24.3763370513916, 186.832443237305, 1213.884765625
InChI%3D1S%2FC41H64O8%2Fc1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36%2845%2949-29-37%2846%2948-28-35%2844%2941%2847%2925-23-33-32-21-20-30-26-31%2842%2922-24-39%2830%2C2%2938%2832%2934%2843%2927-40%2833%2C41%293%2Fh22%2C24%2C26%2C32-34%2C38%2C43%2C47H%2C4-21%2C23%2C25%2C27-29H2%2C1-3H3%2Ft32%3F%2C33-%2C34-%2C38%2B%2C39-%2C40-%2C41-%2Fm0%2Fs1, 783.027587890625, 0.102239474654198, 2988.49340820312, 89.0500640869141, 77.6292495727539, 34.4797592163086, 8.0, 0.218883410096169, 1.15010738372803, 0.0751134976744652, 121.250755310059, 0.225245013833046, 0.774755001068115, 2.0, 0.411025941371918, -0.864610970020294, 2.97392439842224, 225.79606628418, 776.650390625, 0.781116604804993, -0.0545210689306259, 0.0343116708099842, -866.726196289062, 2981.19995117188, 226.348480224609, -54.6544532775879, 34.3956108093262, -868.846618652344, -54.7881622314453, 219.418899536133, 550.854309082031, 778.550476074219, 3847.92626953125
InChI%3D1S%2FC10H20N2O4%2Fc1-4-7%282%2910%283%2C5-15-8%2811%2913%296-16-9%2812%2914%2Fh7H%2C4-6H2%2C1-3H3%2C%28H2%2C11%2C13%29%28H2%2C12%2C14%29, 302.075103759766, 0.158792778849602, 291.178649902344, 62.9033813476562, 25.6961402893066, 9.78714370727539, 6.0, 0.3661889731884, 5.89699840545654, 0.134200617671013, 36.3438606262207, 0.375346630811691, 0.624653339385986, 4.0, 0.704811573028564, -0.770269513130188, 1.28188562393188, 178.890655517578, 297.710540771484, 0.633811056613922, -0.088896319270134, 0.0430869460105896, -367.111358642578, 610.948181152344, 85.2594985961914, -42.368091583252, 20.5352897644043, -174.965713500977, -20.192684173584, 174.526092529297, 118.819885253906, 141.889205932617, 978.0595703125
InChI%3D1S%2FC12H16N2O3%2Fc1-2-12%288-6-4-3-5-7-8%299%2815%2913-11%2817%2914-10%2812%2916%2Fh6H%2C2-5%2C7H2%2C1H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29, 302.285858154297, 0.207474157214165, 224.047454833984, 50.3855171203613, 21.0893115997314, 8.81493282318115, 5.0, 0.310343056917191, 3.00158333778381, 0.22208559513092, 36.3946876525879, 0.302416741847992, 0.697583258152008, 2.0, 1.08256530761719, -0.505568981170654, 1.16619348526001, 132.553298950195, 305.760040283203, 0.689656972885132, -0.0690704211592674, 0.0458827689290047, -221.597625732422, 511.158172607422, 58.0998764038086, -30.274486541748, 20.1110305786133, -97.1291961669922, -13.2697114944458, 136.027496337891, 173.206756591797, 134.018707275391, 732.755798339844
InChI%3D1S%2FC58H80N2O14.2ClH%2Fc1-59%2837-42%2844-35-49%2865-5%2948%2864-4%2934-43%2844%2938-59%2927-39-29-51%2867-7%2957%2871-11%2952%2830-39%2968-8%2922-17-25-73-55%2861%2919-15-13-14-16-20-56%2862%2974-26-18-23-60%282%2924-21-41-33-47%2863-3%2950%2866-6%2936-45%2841%2946%2860%2928-40-31-53%2869-9%2958%2872-12%2954%2832-40%2970-10%3B%3B%2Fh13-14%2C29-36%2C42%2C46H%2C15-28%2C37-38H2%2C1-12H3%3B2%2A1H%2Fq%2B2%3B%3B%2Fp-2%2Fb14-13%2B%3B%3B, , , , , 117.644561767578, , 4.0, , , , 173.211441040039, , , 0.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC21H24ClN3OS%2Fc22-16-6-7-20-18%2814-16%2925%2817-4-1-2-5-19%2817%2927-20%2911-3-10-24-12-8-15%289-13-24%2921%2823%2926%2Fh1-2%2C4-7%2C14-15H%2C3%2C8-13H2%2C%28H2%2C23%2C26%29, 614.048950195312, 0.186399027705193, 524.212280273438, 65.1062164306641, 32.8969688415527, 18.2845592498779, 3.0, 0.111403837800026, 6.24802494049072, 0.117297761142254, 62.1450309753418, 0.412338495254517, 0.587661504745483, 2.0, 0.555301487445831, -0.770258843898773, 1.09776675701141, 284.939361572266, 406.093292236328, 0.888596177101135, -0.0559256561100483, 0.0382901728153229, -532.273986816406, 758.592651367188, 196.902389526367, -38.6464538574219, 26.4597606658936, -367.818725585938, -26.7059631347656, 76.9836883544922, 121.153938293457, 280.623718261719, 1290.86669921875
InChI%3D1S%2FC19H25N3O2S2%2Fc1-14%2820%282%293%2913-22-16-8-6-7-9-18%2816%2925-19-11-10-15%2812-17%2819%2922%2926%2823%2C24%2921%284%295%2Fh6-12%2C14H%2C13H2%2C1-5H3, 591.300109863281, 0.185681909322739, 545.963195800781, 50.3164978027344, 42.0261764526367, 16.5838928222656, 5.0, 0.151938319206238, 1.01172494888306, 0.147885426878929, 60.8138236999512, 0.316155821084976, 0.683844149112701, 0.0, 2.40350866317749, -0.519213974475861, 1.1230583190918, 220.435592651367, 476.801574707031, 0.848061680793762, -0.0380521044135094, 0.0341134332120419, -362.015258789062, 783.038024902344, 153.695892333984, -26.531343460083, 23.7851543426514, -252.410507202148, -18.4986381530762, 105.937042236328, 256.365997314453, 332.443786621094, 1145.05334472656
InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3, 319.296264648438, 0.565056145191193, 56.3224296569824, 31.9063053131104, 10.9320697784424, 4.88232040405273, 1.0, 0.113137297332287, 15.3036422729492, 0.317084610462189, 18.0299301147461, 0.349418312311172, 0.650581657886505, 1.0, 4.32798433303833, -0.23337285220623, 0.434516727924347, 125.800720214844, 234.228240966797, 0.886862695217133, -0.0509553328156471, 0.0376661643385887, -84.0209884643555, 156.438613891602, 45.2919006347656, -18.3453960418701, 13.5609102249146, -30.2499904632568, -6.60487365722656, 40.7327041625977, 108.427528381348, 84.3289566040039, 240.459594726562
InChI%3D1S%2FC16H19ClO3%2Fc17-14-10-12%2815%2818%298-9-16%2819%2920%296-7-13%2814%2911-4-2-1-3-5-11%2Fh6-7%2C10-11H%2C1-5%2C8-9H2%2C%28H%2C19%2C20%29, 453.365509033203, 0.230250552296638, 350.156799316406, 62.9328918457031, 23.10693359375, 14.7001647949219, 3.0, 0.246095076203346, 7.64578199386597, 0.179773896932602, 45.4150657653809, 0.327742725610733, 0.672257304191589, 1.0, 1.65651845932007, -0.472059071063995, 0.968275189399719, 197.090148925781, 404.266174316406, 0.753904938697815, -0.0640017837285995, 0.040649801492691, -283.875701904297, 582.278381347656, 118.521408081055, -38.4878768920898, 24.4450149536133, -170.71044921875, -23.1449279785156, 147.990829467773, 207.176010131836, 243.108016967773, 866.154113769531
InChI%3D1S%2FC2H7NS%2Fc3-1-2-4%2Fh4H%2C1-3H2, 255.94921875, 0.649815559387207, 27.9605464935303, 29.2963237762451, 9.27244853973389, 3.51180171966553, 1.0, 0.0726690068840981, 13.0334196090698, 0.2334004342556, 12.1875505447388, 0.276033133268356, 0.723966836929321, 1.0, 4.75539541244507, -0.139942660927773, 0.367035090923309, 76.186897277832, 199.819427490234, 0.92733097076416, -0.0600446239113808, 0.0460990443825722, -38.6250610351562, 101.304008483887, 21.0280647277832, -16.572696685791, 12.7236270904541, -10.6607608795166, -4.57416915893555, 20.0571060180664, 123.632537841797, 55.1514282226562, 139.929061889648
InChI%3D1S%2FC16H19BrN2%2Fc1-19%282%2912-10-15%2816-5-3-4-11-18-16%2913-6-8-14%2817%299-7-13%2Fh3-9%2C11%2C15H%2C10%2C12H2%2C1-2H3, 568.423522949219, 0.280465662479401, 235.227233886719, 33.4679183959961, 25.360933303833, 10.9510011672974, 2.0, 0.0116757126525044, 0.743435561656952, 0.0758058577775955, 46.0790672302246, 0.35423281788826, 0.645767152309418, 0.0, 2.0744252204895, -0.390081405639648, 0.71111923456192, 203.733001708984, 371.405700683594, 0.988324284553528, -0.0250848941504955, 0.0331061482429504, -224.35090637207, 408.9921875, 117.174736022949, -14.4272928237915, 19.0406265258789, -129.032897949219, -8.29769420623779, 6.71515417098999, 167.67268371582, 213.609786987305, 633.343078613281
InChI%3D1S%2FC15H13NO3%2Fc17-14%2810-4-2-1-3-5-10%2913-7-6-12-11%2815%2818%2919%298-9-16%2812%2913%2Fh1-7%2C11H%2C8-9H2%2C%28H%2C18%2C19%29, 345.6962890625, 0.218409195542336, 222.258453369141, 65.4355316162109, 14.8280696868896, 15.4388837814331, 4.0, 0.326239883899689, 6.47506809234619, 0.194810688495636, 36.5739288330078, 0.43720418214798, 0.56279581785202, 1.0, 5.68542289733887, -0.655862748622894, 0.844266355037689, 224.322952270508, 288.762145996094, 0.673760116100311, -0.0688876658678055, 0.0586458258330822, -336.513397216797, 433.180480957031, 115.09676361084, -35.3452339172363, 30.0902976989746, -172.660003662109, -18.1351127624512, 167.388824462891, 64.4391860961914, 148.159545898438, 769.693908691406
InChI%3D1S%2FC12H18N2O3.Na%2Fc1-4-6-8%283%2912%287-5-2%299%2815%2913-11%2817%2914-10%2812%2916%3B%2Fh5%2C8H%2C2%2C4%2C6-7H2%2C1%2C3H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29%3B%2Fq%3B%2B1%2Fp-1, , , , , 23.1405181884766, , 5.0, , , , 60.6614799499512, , , 1.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC17H20N2S%2Fc1-18%282%2912-7-13-19-14-8-3-5-10-16%2814%2920-17-11-6-4-9-15%2817%2919%2Fh3-6%2C8-11H%2C7%2C12-13H2%2C1-2H3, 579.784851074219, 0.277567267417908, 252.305084228516, 31.289342880249, 28.1041393280029, 11.0230903625488, 2.0, 0.0087615642696619, 0.637652397155762, 0.0572431609034538, 48.3558616638184, 0.337189555168152, 0.662810444831848, 0.0, 0.181086048483849, -0.375174462795258, 0.73747706413269, 197.225387573242, 387.684173583984, 0.991238415241241, -0.021274296566844, 0.0322200283408165, -219.443145751953, 431.357421875, 115.359016418457, -12.4435396194458, 18.8458023071289, -128.354385375977, -7.27834558486938, 5.12472295761108, 190.458786010742, 226.760192871094, 650.800537109375
InChI%3D1S%2FC17H20N2O5S%2Fc1-9%2824-10-7-5-4-6-8-10%2913%2820%2918-11-14%2821%2919-12%2816%2822%2923%2917%282%2C3%2925-15%2811%2919%2Fh4-9%2C11-12%2C15H%2C1-3H3%2C%28H%2C18%2C20%29%28H%2C22%2C23%29%2Ft9%3F%2C11%3F%2C12-%2C15%2B%2Fm0%2Fs1, 454.463012695312, 0.137578308582306, 627.224975585938, 80.480598449707, 31.2761402130127, 16.6380386352539, 6.0, 0.301903784275055, 5.45787715911865, 0.110506936907768, 52.3658599853516, 0.411979407072067, 0.588020622730255, 2.0, 0.371856451034546, -1.03690683841705, 1.47998321056366, 268.200012207031, 382.803436279297, 0.698096215724945, -0.0843667984008789, 0.0392586663365364, -675.029907226562, 963.474182128906, 174.59912109375, -54.9230728149414, 25.5575275421143, -439.446807861328, -35.7551078796387, 196.540405273438, 114.603424072266, 249.206344604492, 1638.50402832031
InChI%3D1S%2FC7H15NO3%2Fc1-8%282%2C3%295-6%289%294-7%2810%2911%2Fh6%2C9H%2C4-5H2%2C1-3H3%2Ft6-%2Fm1%2Fs1, 239.282943725586, 0.29837954044342, 139.306228637695, 51.8674011230469, 20.9541053771973, 9.78112888336182, 3.0, 0.38465416431427, 5.69333219528198, 0.273532539606094, 25.8278942108154, 0.296312868595123, 0.703687131404877, 1.0, 9.04954528808594, -0.387932777404785, 0.921267151832581, 115.224006652832, 273.635284423828, 0.61534583568573, -0.0686983987689018, 0.0646850690245628, -150.851257324219, 358.243286132812, 44.8059234619141, -26.7140102386475, 25.1533889770508, -58.659912109375, -10.3879909515381, 149.57633972168, 158.411270141602, 106.405616760254, 509.094543457031
InChI%3D1S%2FC18H22O3%2Fc1-5-16%2818%282%2C3%2917%2819%2920%2914-7-6-13-11-15%2821-4%299-8-12%2813%2910-14%2Fh6-11%2C16H%2C5H2%2C1-4H3%2C%28H%2C19%2C20%29, 529.221252441406, 0.231583312153816, 387.132720947266, 48.0159759521484, 26.9245548248291, 13.1322479248047, 2.0, 0.146001741290092, 5.05194568634033, 0.176127880811691, 48.7554473876953, 0.330369025468826, 0.669630944728851, 1.0, 0.199403434991837, -0.497351080179214, 1.00808990001678, 204.729141235352, 414.969177246094, 0.853998243808746, -0.0432865768671036, 0.0341962464153767, -308.207611083984, 624.711608886719, 126.870300292969, -26.8246173858643, 21.1913566589355, -190.995742797852, -16.6231708526611, 90.4770355224609, 210.240051269531, 257.155700683594, 932.919189453125
InChI%3D1S%2FC17H32NO2.BrH%2Fc1-5-7-13%288-6-2%2917%2819%2920-16-11-14-9-10-15%2812-16%2918%2814%2C3%294%3B%2Fh13-16H%2C5-12H2%2C1-4H3%3B1H%2Fq%2B1%3B%2Fp-1%2Ft14-%2C15-%3B%2Fm1.%2Fs1, , , , , 40.4966239929199, , 2.0, , , , 57.0113754272461, , , 0.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC20H32O2%2Fc1-12-11-20%283%2913%2810-17%2812%2921%294-5-14-15-6-7-18%2822%2919%2815%2C2%299-8-16%2814%2920%2Fh12-16%2C18%2C22H%2C4-11H2%2C1-3H3%2Ft12-%2C13%2B%2C14%3F%2C15%2B%2C16%2B%2C18%2B%2C19%3F%2C20%2B%2Fm1%2Fs1, 471.829528808594, 0.296952337026596, 332.211883544922, 39.333179473877, 35.9406242370605, 9.36440563201904, 2.0, 0.153239369392395, 5.96209001541138, 0.15922249853611, 58.1413764953613, 0.189972132444382, 0.810027837753296, 1.0, 3.7512788772583, -0.250932097434998, 1.06995689868927, 105.855728149414, 451.361389160156, 0.846760630607605, -0.0404286049306393, 0.0301599986851215, -139.823654174805, 596.1982421875, 58.9846229553223, -22.5275115966797, 16.8056678771973, -77.9121398925781, -12.5527143478394, 85.3875961303711, 345.505645751953, 251.506286621094, 736.021911621094
InChI%3D1S%2FC9H10N2O3S2%2Fc1-2-14-6-3-4-7-8%285-6%2915-9%2811-7%2916%2810%2C12%2913%2Fh3-5H%2C2H2%2C1H3%2C%28H2%2C10%2C12%2C13%29, 350.407470703125, 0.235513865947723, 190.89501953125, 53.1543388366699, 23.7904834747314, 8.49271297454834, 4.0, 0.27678182721138, 2.69628143310547, 0.160691171884537, 34.2475166320801, 0.445948719978333, 0.554051280021667, 2.0, 0.0323088765144348, -0.654517829418182, 0.813179671764374, 216.067260742188, 268.444183349609, 0.723218202590942, -0.0735296010971069, 0.0361774824559689, -317.121398925781, 393.994873046875, 104.687065124512, -35.6259346008301, 17.5284042358398, -153.648941040039, -17.2611713409424, 134.103958129883, 52.3769187927246, 130.06428527832, 711.116271972656
InChI%3D1S%2FC9H10N2O2%2Fc10-9%2813%2911-8%2812%296-7-4-2-1-3-5-7%2Fh1-5H%2C6H2%2C%28H3%2C10%2C11%2C12%2C13%29, 254.208847045898, 0.23695033788681, 135.455322265625, 58.4471664428711, 12.2520704269409, 10.4489374160767, 4.0, 0.343124032020569, 6.86279392242432, 0.176724523305893, 26.3119297027588, 0.383530527353287, 0.616469502449036, 3.0, 1.98967373371124, -0.562690854072571, 0.904443621635437, 148.425048828125, 238.571655273438, 0.656875967979431, -0.0812593474984169, 0.0697682052850723, -217.759521484375, 350.016723632812, 57.4400062561035, -31.4470996856689, 27.0000667572021, -84.272216796875, -12.1699247360229, 132.787872314453, 90.146614074707, 92.3264465332031, 567.776245117188
InChI%3D1S%2FC17H20N4S%2Fc1-12-11-13-16%2821-9-7-20%282%298-10-21%2918-14-5-3-4-6-15%2814%2919-17%2813%2922-12%2Fh3-6%2C11%2C19H%2C7-10H2%2C1-2H3, 591.515014648438, 0.201300248503685, 442.944305419922, 37.4859962463379, 34.4569664001465, 13.9460802078247, 4.0, 0.0376160703599453, 1.52369689941406, 0.0856915414333344, 53.2230339050293, 0.221942469477654, 0.778057515621185, 1.0, 0.964897274971008, -0.334459125995636, 1.17250394821167, 136.413650512695, 478.221527099609, 0.962383925914764, -0.0240727905184031, 0.0369162298738956, -205.570327758789, 720.662170410156, 83.8446273803711, -14.7959833145142, 22.690013885498, -126.35075378418, -9.09413146972656, 23.1201591491699, 341.807861328125, 293.931762695312, 926.232482910156
InChI%3D1S%2FC15H22N2O%2Fc1-11-7-6-8-12%282%2914%2811%2916-15%2818%2913-9-4-5-10-17%2813%293%2Fh6-8%2C13H%2C4-5%2C9-10H2%2C1-3H3%2C%28H%2C16%2C18%29, 476.476684570312, 0.266155958175659, 291.364074707031, 37.0672874450684, 27.3505535125732, 10.8600339889526, 3.0, 0.11484295129776, 7.56466007232666, 0.168211713433266, 44.0714454650879, 0.228291451931, 0.771708548069, 1.0, 3.18533658981323, -0.29746076464653, 1.00552618503571, 122.88842010498, 415.407775878906, 0.88515704870224, -0.0313813425600529, 0.0374790467321873, -160.121994018555, 541.270874023438, 66.1503677368164, -16.8924579620361, 20.1748294830322, -86.1930618286133, -9.09314632415771, 61.819522857666, 292.519378662109, 223.612442016602, 701.392883300781
InChI%3D1S%2FC2H3Br3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2, 249.714080810547, 0.583691596984863, 16.2986793518066, 40.4835891723633, 7.14962100982666, 2.93766283988953, 1.0, 0.196172758936882, 18.5012588500977, 0.360081553459167, 15.4723787307739, 0.747771918773651, 0.252228051424026, 1.0, 0.0, -0.500688433647156, 0.168885290622711, 232.300140380859, 78.3562622070312, 0.803827226161957, -0.0998765155673027, 0.030439767986536, -155.542068481445, 52.4652976989746, 72.1655197143555, -31.0272789001465, 9.45630836486816, -48.320140838623, -9.63882255554199, 60.942325592041, -153.943878173828, 24.3418750762939, 208.007369995117
InChI%3D1S%2FC27H29NO11%2Fc1-10-22%2831%2913%2828%296-17%2838-10%2939-15-8-27%2836%2C16%2830%299-29%297-12-19%2815%2926%2835%2921-20%2824%2812%2933%2923%2832%2911-4-3-5-14%2837-2%2918%2811%2925%2821%2934%2Fh3-5%2C10%2C13%2C15%2C17%2C22%2C29%2C31%2C33%2C35-36H%2C6-9%2C28H2%2C1-2H3%2Ft10-%2C13-%2C15-%2C17-%2C22-%2C27-%2Fm0%2Fs1, 525.780456542969, 0.0905436277389526, 1853.18676757812, 116.823883056641, 39.6650047302246, 33.4372596740723, 9.0, 0.339567095041275, 1.48010468482971, 0.0507988333702087, 76.7789993286133, 0.318128436803818, 0.681871592998505, 6.0, 0.222507297992706, -1.36416709423065, 2.92393469810486, 253.266784667969, 542.84814453125, 0.660432875156403, -0.0939856022596359, 0.0527568869292736, -1086.03381347656, 2327.7880859375, 201.629470825195, -74.8233413696289, 42.000545501709, -864.607666015625, -59.5679779052734, 270.334442138672, 289.581329345703, 432.169494628906, 3413.82177734375
InChI%3D1S%2FC23H36O3%2Fc1-5-21%2825%2926-20-9-8-17-16-7-6-15-12-19%2824%2914%282%2913-23%2815%2C4%2918%2816%2910-11-22%2817%2C20%293%2Fh14-18%2C20H%2C5-13H2%2C1-4H3%2Ft14-%2C15%2B%2C16%3F%2C17%3F%2C18%2B%2C20%2B%2C22%2B%2C23%2B%2Fm1%2Fs1, 661.11572265625, 0.199821650981903, 680.271484375, 41.9599304199219, 43.1874504089355, 13.8712549209595, 3.0, 0.0958777740597725, 0.170720800757408, 0.167280241847038, 66.8905487060547, 0.184904828667641, 0.815095186233521, 0.0, 0.441901981830597, -0.288616746664047, 1.27227663993835, 135.206832885742, 596.017028808594, 0.904122233390808, -0.0314404629170895, 0.0259426925331354, -211.043441772461, 930.319091796875, 98.866455078125, -22.9900150299072, 18.9699153900146, -154.320007324219, -16.810848236084, 70.1081161499023, 460.810211181641, 435.821868896484, 1141.36254882812
InChI%3D1S%2FC22H28N.BrH%2Fc1-4-23%285-2%2917-16-21%2818%2823%293%2922%2819-12-8-6-9-13-19%2920-14-10-7-11-15-20%3B%2Fh6-15%2C18H%2C4-5%2C16-17H2%2C1-3H3%3B1H%2Fq%2B1%3B%2Fp-1, , , , , 33.2497978210449, , 0.0, , , , 61.5402030944824, , , 0.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC18H25NO%2Fc1-12-16-11-19%2810-13-3-4-13%298-7-18%2812%2C2%2917-9-14%2820%295-6-15%2816%2917%2Fh5-6%2C9%2C12-13%2C16%2C20H%2C3-4%2C7-8%2C10-11H2%2C1-2H3, 515.842407226562, 0.312056034803391, 327.541625976562, 42.6135177612305, 29.3101749420166, 14.8992004394531, 1.0, 0.137308657169342, 11.4286842346191, 0.188577994704247, 50.251823425293, 0.206760987639427, 0.793238997459412, 1.0, 8.1098461151123, -0.238785475492477, 0.916100978851318, 123.631797790527, 474.313659667969, 0.862691342830658, -0.0295949969440699, 0.0416715666651726, -142.780685424805, 547.778442382812, 73.9250717163086, -17.6961936950684, 24.9173240661621, -85.3750686645508, -10.5813589096069, 82.1030883789062, 350.681854248047, 283.613708496094, 690.559143066406
InChI%3D1S%2FC16H12FN3O3%2Fc1-23-16%2822%2920-15-18-12-7-4-10%288-13%2812%2919-15%2914%2821%299-2-5-11%2817%296-3-9%2Fh2-8H%2C1H3%2C%28H2%2C18%2C19%2C20%2C22%29, 413.493133544922, 0.154144734144211, 436.200317382812, 72.2771987915039, 22.0218982696533, 17.7432231903076, 6.0, 0.30584391951561, 3.7313871383667, 0.132940918207169, 43.7581024169922, 0.418079495429993, 0.581920504570007, 3.0, 0.873789846897125, -0.883199632167816, 1.22931635379791, 249.040542602539, 346.636932373047, 0.694156050682068, -0.0713315010070801, 0.0500046275556087, -526.102111816406, 732.276000976562, 148.347839355469, -42.4905700683594, 29.7866287231445, -313.387176513672, -25.3106727600098, 182.184341430664, 97.5963821411133, 206.483795166016, 1258.37817382812
InChI%3D1S%2FC13H15N3O4S%2Fc1-19-7-8-20-11-9-14-13%2815-10-11%2916-21%2817%2C18%2912-5-3-2-4-6-12%2Fh2-6%2C9-10H%2C7-8H2%2C1H3%2C%28H%2C14%2C15%2C16%29, 455.766174316406, 0.191295653581619, 470.927215576172, 65.6665954589844, 30.0061054229736, 16.1297512054443, 6.0, 0.239623293280602, 3.87344479560852, 0.124021306633949, 42.2898941040039, 0.342741191387177, 0.657258808612823, 1.0, 0.0498719252645969, -0.683529317378998, 1.31077229976654, 205.437438964844, 393.957794189453, 0.760376691818237, -0.0646594241261482, 0.0448953285813332, -409.704193115234, 785.670593261719, 123.138214111328, -38.7565498352051, 26.9100437164307, -245.574737548828, -23.230489730835, 143.629043579102, 188.520355224609, 236.136413574219, 1195.37475585938
InChI%3D1S%2FC16H19N3O4S%2Fc1-16%282%2911%2815%2822%2923%2919-13%2821%2910%2814%2819%2924-16%2918-12%2820%299%2817%298-6-4-3-5-7-8%2Fh3-7%2C9-11%2C14H%2C17H2%2C1-2H3%2C%28H%2C18%2C20%29%28H%2C22%2C23%29%2Ft9-%2C10%3F%2C11%2B%2C14-%2Fm1%2Fs1, 418.664093017578, 0.136083826422691, 596.380432128906, 87.3881454467773, 27.60693359375, 18.8448886871338, 7.0, 0.330306321382523, 5.56136083602905, 0.109139129519463, 50.2370681762695, 0.401214838027954, 0.598785161972046, 3.0, 0.288311392068863, -1.02246928215027, 1.52596414089203, 250.822494506836, 374.335083007812, 0.669693648815155, -0.0915671810507774, 0.0482185930013657, -639.204467773438, 953.968078613281, 156.803588867188, -57.2439193725586, 30.1442203521729, -399.603515625, -35.7864723205566, 206.493515014648, 123.512596130371, 234.018432617188, 1593.17260742188
InChI%3D1S%2FC10H16N5O13P3%2Fc11-8-5-9%2813-2-12-8%2915%283-14-5%2910-7%2817%296%2816%294%2826-10%291-25-30%2821%2C22%2928-31%2823%2C24%2927-29%2818%2C19%2920%2Fh2-4%2C6-7%2C10%2C16-17H%2C1H2%2C%28H%2C21%2C22%29%28H%2C23%2C24%29%28H2%2C11%2C12%2C13%29%28H2%2C18%2C19%2C20%29%2Ft4%3F%2C6-%2C7%3F%2C10-%2Fm1%2Fs1, 232.427947998047, 0.0801496282219887, 1023.55920410156, 131.004364013672, 57.2757263183594, 29.6712379455566, 18.0, 0.633158624172211, 3.15451240539551, 0.0973937436938286, 56.4182739257812, 0.472220569849014, 0.527779459953308, 8.0, 0.171688228845596, -2.28131532669067, 2.54972243309021, 299.195404052734, 334.397094726562, 0.366841375827789, -0.132852271199226, 0.073912113904953, -1445.42431640625, 1615.48498535156, 189.567962646484, -84.1741943359375, 46.8301582336426, -915.809997558594, -53.3321380615234, 401.16455078125, 35.2016944885254, 211.871490478516, 3060.90942382812
InChI%3D1S%2FC13H26N2O4%2Fc1-4-6-8-15-12%2817%2919-10-13%283%2C7-5-2%299-18-11%2814%2916%2Fh4-10H2%2C1-3H3%2C%28H2%2C14%2C16%29%28H%2C15%2C17%29, 476.425750732422, 0.152325212955475, 658.36181640625, 64.3376541137695, 33.575382232666, 19.2926254272461, 6.0, 0.259831219911575, 3.44874906539917, 0.130087688565254, 45.6246185302734, 0.257209151983261, 0.742790877819061, 3.0, 0.781396687030792, -0.550244271755219, 1.58904302120209, 165.55827331543, 478.113525390625, 0.740168750286102, -0.0533888265490532, 0.0465652979910374, -354.176727294922, 1022.82220458984, 106.56519317627, -34.3648834228516, 29.9727687835693, -227.973571777344, -22.1197052001953, 167.246032714844, 312.555236816406, 307.748199462891, 1376.99890136719
InChI%3D1S%2FC10H13NO3%2Fc1-10%2811%2C9%2813%2914%296-7-2-4-8%2812%295-3-7%2Fh2-5%2C12H%2C6%2C11H2%2C1H3%2C%28H%2C13%2C14%29, 245.897918701172, 0.235569193959236, 151.743621826172, 59.3574752807617, 14.5096912384033, 8.94665813446045, 3.0, 0.395090967416763, 8.9427547454834, 0.182423040270805, 29.7743091583252, 0.399772971868515, 0.600226998329163, 3.0, 0.550747990608215, -0.611615836620331, 0.918292105197906, 162.509307861328, 243.994674682617, 0.604909002780914, -0.0918778032064438, 0.0541416220366955, -248.624282836914, 373.289398193359, 66.060676574707, -37.348690032959, 22.0087852478027, -101.066757202148, -15.1823921203613, 160.606048583984, 81.4853668212891, 99.1848068237305, 621.913696289062
InChI%3D1S%2FC6H6N2O%2Fc7-6%289%295-2-1-3-8-4-5%2Fh1-4H%2C%28H2%2C7%2C9%29, 212.387725830078, 0.352995961904526, 67.0016326904297, 55.0775527954102, 7.87924194335938, 7.50179195404053, 3.0, 0.371677905321121, 12.918007850647, 0.224788799881935, 17.5627574920654, 0.399362325668335, 0.600637674331665, 2.0, 4.25173425674438, -0.389893263578415, 0.586396276950836, 134.993911743164, 203.029739379883, 0.628322064876556, -0.0972844734787941, 0.065655454993248, -131.793151855469, 198.2158203125, 45.6311378479004, -32.8844566345215, 22.1930961608887, -44.549201965332, -11.1157236099243, 125.635932922363, 68.0358276367188, 68.6288604736328, 330.008972167969
InChI%3D1S%2FC11H13NO4%2Fc1-14-9-4-2-3-5-10%289%2915-7-8-6-12-11%2813%2916-8%2Fh2-5%2C8H%2C6-7H2%2C1H3%2C%28H%2C12%2C13%29, 324.901702880859, 0.200332254171371, 239.683303833008, 55.4360160827637, 21.279691696167, 10.6568565368652, 3.0, 0.283765316009521, 1.32361459732056, 0.161266207695007, 32.3363075256348, 0.326222598552704, 0.673777401447296, 1.0, 0.882459223270416, -0.563951909542084, 1.16478157043457, 147.982604980469, 305.642059326172, 0.716234683990479, -0.0704180002212524, 0.0517887957394123, -255.822494506836, 528.373657226562, 67.1285629272461, -31.9433403015137, 23.49267578125, -116.047386169434, -14.4902868270874, 128.722946166992, 157.659439086914, 138.646774291992, 784.196105957031
InChI%3D1S%2FC24H32O4%2Fc1-5-24%2828-16%283%2926%2913-11-22-21-8-6-17-14-18%2827-15%282%2925%297-9-19%2817%2920%2821%2910-12-23%2822%2C24%294%2Fh1%2C14%2C18-22H%2C6-13H2%2C2-4H3%2Ft18-%2C19%3F%2C20%2B%2C21%3F%2C22-%2C23%3F%2C24-%2Fm0%2Fs1, 586.369445800781, 0.161836326122284, 639.28515625, 39.5638618469238, 40.7306251525879, 14.3467817306519, 4.0, 0.0741925463080406, 1.90809082984924, 0.136363506317139, 66.7853775024414, 0.163469851016998, 0.836530148983002, 0.0, 0.360229671001434, -0.311422079801559, 1.59365141391754, 103.535270690918, 529.824768066406, 0.925807476043701, -0.0267020352184772, 0.0357645861804485, -197.242294311523, 1009.35510253906, 65.5751037597656, -16.9120025634766, 22.6518573760986, -124.925384521484, -10.7113857269287, 46.990592956543, 426.289489746094, 335.56982421875, 1206.59741210938
InChI%3D1S%2FC13H14N2O3%2Fc1-3-13%289-7-5-4-6-8-9%2910%2816%2914-12%2818%2915%282%2911%2813%2917%2Fh4-8H%2C3H2%2C1-2H3%2C%28H%2C14%2C16%2C18%29, 363.340606689453, 0.211794331669807, 249.870239257812, 52.2587356567383, 20.5208988189697, 10.134560585022, 5.0, 0.259542524814606, 4.18597364425659, 0.201848372817039, 36.821102142334, 0.366307288408279, 0.633692681789398, 1.0, 0.533220171928406, -0.599865317344666, 1.03773605823517, 179.746063232422, 310.951416015625, 0.740457475185394, -0.0644090473651886, 0.0420898422598839, -294.352386474609, 509.214447021484, 88.2009353637695, -31.6053562164307, 20.6533794403076, -144.437973022461, -15.5086679458618, 127.356857299805, 131.205337524414, 152.583068847656, 803.566833496094
InChI%3D1S%2FC14H20Br2N2%2Fc1-18%2812-5-3-2-4-6-12%299-10-7-11%2815%298-13%2816%2914%2810%2917%2Fh7-8%2C12H%2C2-6%2C9%2C17H2%2C1H3, 537.451416015625, 0.2715223133564, 218.312545776367, 36.8601493835449, 25.764139175415, 8.58182334899902, 2.0, 0.0339348837733269, 4.07046890258789, 0.111947722733021, 46.2758598327637, 0.36306095123291, 0.63693904876709, 1.0, 0.918786287307739, -0.402063578367233, 0.705363631248474, 201.981857299805, 354.348571777344, 0.966065108776093, -0.0385281480848789, 0.0277277044951916, -223.680206298828, 392.415252685547, 112.368659973145, -21.434383392334, 15.4257659912109, -124.44010925293, -11.924599647522, 18.8790092468262, 152.366714477539, 197.134902954102, 616.095458984375
InChI%3D1S%2FC11H13N3O3S%2Fc1-7-8%282%2917-11%2813-7%2914-18%2815%2C16%2910-5-3-9%2812%294-6-10%2Fh3-6H%2C12H2%2C1-2H3%2C%28H%2C13%2C14%29, 448.577880859375, 0.195950567722321, 359.543426513672, 53.7203750610352, 27.6365184783936, 12.2893381118774, 6.0, 0.205792278051376, 2.87393164634705, 0.139036849141121, 39.3014793395996, 0.357608646154404, 0.642391324043274, 3.0, 0.167730107903481, -0.627411127090454, 1.12705183029175, 201.981582641602, 362.830200195312, 0.794207692146301, -0.0565889105200768, 0.038523081690073, -354.369201660156, 636.572143554688, 114.081573486328, -31.9620838165283, 21.7582893371582, -200.151901245117, -18.0525608062744, 116.233901977539, 160.848617553711, 204.930770874023, 990.941345214844
InChI%3D1S%2FC17H19NO3%2Fc1-18-7-6-17-10-3-5-13%2820%2916%2817%2921-15-12%2819%294-2-9%2814%2815%2917%298-11%2810%2918%2Fh2-5%2C10-11%2C13%2C16%2C19-20H%2C6-8H2%2C1H3%2Ft10-%2C11%2B%2C13%3F%2C16-%2C17-%2Fm0%2Fs1, 420.138092041016, 0.234666630625725, 295.821838378906, 59.0274238586426, 19.2008972167969, 13.6863927841187, 2.0, 0.233178064227104, 8.50750827789307, 0.142817750573158, 42.761100769043, 0.352687776088715, 0.647312223911285, 2.0, 2.68234848976135, -0.536922752857208, 0.985451340675354, 193.235946655273, 354.659271240234, 0.766821920871735, -0.0621423162519932, 0.0455925576388836, -294.177429199219, 539.924072265625, 105.873054504395, -34.047477722168, 24.9799461364746, -161.178405761719, -18.6544513702393, 127.757141113281, 161.423324584961, 194.316116333008, 834.101501464844
InChI%3D1S%2FC5H11Cl2NO.ClH%2Fc1-8%289%2C4-2-6%295-3-7%3B%2Fh2-5H2%2C1H3%3B1H, , , , , 16.6564846038818, , 0.0, , , , 25.2435169219971, , , 0.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC29H40N2O4%2Fc1-6-18-17-31-10-8-20-14-27%2833-3%2929%2835-5%2916-23%2820%2925%2831%2912-21%2818%2911-24-22-15-28%2834-4%2926%2832-2%2913-19%2822%297-9-30-24%2Fh13-16%2C18%2C21%2C24-25%2C30H%2C6-12%2C17H2%2C1-5H3%2Ft18-%2C21%3F%2C24%2B%2C25-%2Fm0%2Fs1, 848.645812988281, 0.139449402689934, 1691.51525878906, 59.0330963134766, 54.0322799682617, 31.4825782775879, 2.0, 0.0668965280056, 0.730730354785919, 0.0494436472654343, 83.1197204589844, 0.175784021615982, 0.824215948581696, 1.0, 0.161881625652313, -0.436135023832321, 2.04494953155518, 159.873352050781, 749.614013671875, 0.933103442192078, -0.0268473848700523, 0.0380607135593891, -396.659301757812, 1859.85571289062, 145.402786254883, -24.4173583984375, 34.6157379150391, -360.756622314453, -22.2072792053223, 60.8415489196777, 589.740661621094, 681.764465332031, 2256.51513671875
InChI%3D1S%2FC18H17NO5%2Fc1-23-15-9-7-12%2811-16%2815%2924-2%298-10-17%2820%2919-14-6-4-3-5-13%2814%2918%2821%2922%2Fh3-11H%2C1-2H3%2C%28H%2C19%2C20%29%28H%2C21%2C22%29, 442.175628662109, 0.154534056782722, 580.649536132812, 78.3712692260742, 24.6945190429688, 21.8956813812256, 4.0, 0.301295429468155, 0.765766084194183, 0.130750507116318, 48.1254806518555, 0.352461069822311, 0.647538959980011, 2.0, 0.567445933818817, -0.789145171642303, 1.44981181621552, 223.055206298828, 409.795440673828, 0.698704540729523, -0.0691676214337349, 0.054670874029398, -499.411010742188, 917.514343261719, 141.160629272461, -43.7727737426758, 34.5984992980957, -316.052581787109, -27.7016258239746, 190.675003051758, 186.740234375, 259.339294433594, 1416.92541503906
InChI%3D1S%2FC13H18Cl2N2O2%2Fc14-5-7-17%288-6-15%2911-3-1-10%282-4-11%299-12%2816%2913%2818%2919%2Fh1-4%2C12H%2C5-9%2C16H2%2C%28H%2C18%2C19%29%2Ft12-%2Fm0%2Fs1, 516.552978515625, 0.185648679733276, 421.519622802734, 74.4622421264648, 22.795726776123, 17.2923126220703, 4.0, 0.169614017009735, 4.42527198791504, 0.155233219265938, 43.046272277832, 0.387755513191223, 0.612244486808777, 2.0, 0.673698782920837, -0.689892053604126, 1.08930134773254, 241.208648681641, 380.855072021484, 0.830385982990265, -0.075014740228653, 0.0446872152388096, -429.156829833984, 677.614868164062, 150.047149658203, -46.663948059082, 27.7982959747314, -266.962890625, -29.0279502868652, 105.510726928711, 139.646438598633, 236.916137695312, 1106.77172851562
InChI%3D1S%2FC24H40O4%2Fc1-14%284-7-21%2827%2928%2917-5-6-18-22-19%289-11-24%2817%2C18%293%2923%282%2910-8-16%2825%2912-15%2823%2913-20%2822%2926%2Fh14-20%2C22%2C25-26H%2C4-13H2%2C1-3H3%2C%28H%2C27%2C28%29%2Ft14-%2C15%2B%2C16-%2C17-%2C18%2B%2C19%2B%2C20%2B%2C22%3F%2C23%3F%2C24%3F%2Fm1%2Fs1, 482.811157226562, 0.183366715908051, 659.458129882812, 50.6716613769531, 44.686279296875, 14.754093170166, 4.0, 0.20227262377739, 3.4987907409668, 0.120945386588573, 72.1197204589844, 0.158867180347443, 0.841132819652557, 3.0, 0.475446164608002, -0.340025275945663, 1.80028653144836, 96.1517028808594, 509.081573486328, 0.797727346420288, -0.0434446185827255, 0.0402779094874859, -205.794616699219, 1089.59326171875, 58.194206237793, -26.2941284179688, 24.3775310516357, -124.553749084473, -15.9140815734863, 122.422119140625, 412.929870605469, 308.113098144531, 1295.38793945312
InChI%3D1S%2FC23H36O7%2Fc1-4-13%282%2923%2829%2930-20-11-17%2825%299-15-6-5-14%283%2919%2822%2815%2920%298-7-16%2824%2910-18%2826%2912-21%2827%2928%2Fh5-6%2C9%2C13-14%2C16-20%2C22%2C24-26H%2C4%2C7-8%2C10-12H2%2C1-3H3%2C%28H%2C27%2C28%29%2Ft13-%2C14-%2C16%2B%2C17%2B%2C18%2B%2C19-%2C20%3F%2C22-%2Fm0%2Fs1, 444.301879882812, 0.134001955389977, 1103.88708496094, 96.4603042602539, 43.1874504089355, 31.4547710418701, 7.0, 0.38820493221283, 2.53397250175476, 0.0903559476137161, 70.0985488891602, 0.28519681096077, 0.714803159236908, 4.0, 0.0340988710522652, -0.835100054740906, 2.09305334091187, 207.117523193359, 519.109130859375, 0.61179506778717, -0.0731833502650261, 0.0596406236290932, -606.471923828125, 1520.03112792969, 150.414260864258, -53.1476974487305, 43.3126068115234, -440.43603515625, -38.5972747802734, 281.924774169922, 311.991577148438, 376.990875244141, 2126.5029296875
InChI%3D1S%2FC9H19NO4%2Fc1-9%282%2C6-12%297%2813%298%2814%2910-4-3-5-11%2Fh7%2C11-13H%2C3-6H2%2C1-2H3%2C%28H%2C10%2C14%29, 252.309524536133, 0.207834288477898, 317.118530273438, 78.2099227905273, 22.0909328460693, 15.3415241241455, 5.0, 0.473721593618393, 6.68833923339844, 0.115149118006229, 32.817066192627, 0.275226414203644, 0.724773585796356, 4.0, 1.03676509857178, -0.52392989397049, 1.37970244884491, 131.949630737305, 347.472503662109, 0.526278376579285, -0.0963866412639618, 0.0667470842599869, -251.18359375, 661.459899902344, 63.2595748901367, -46.209888458252, 32.0000305175781, -120.422973632812, -22.1540451049805, 227.11262512207, 215.522888183594, 166.586013793945, 912.643493652344
InChI%3D1S%2FC29H33FO8%2Fc1-16-12-21-20-8-7-18-13-19%2832%299-10-26%2818%2C3%2928%2820%2C30%2923%2833%2914-27%2821%2C4%2929%2816%2C24%2834%2915-37-17%282%2931%2938-25%2835%2922-6-5-11-36-22%2Fh5-6%2C9-11%2C13%2C16%2C20-21%2C23%2C33H%2C7-8%2C12%2C14-15H2%2C1-4H3%2Ft16-%2C20%2B%2C21%2B%2C23%2B%2C26%2B%2C27%2B%2C28%2B%2C29%2B%2Fm1%2Fs1, 613.700866699219, 0.122058168053627, 1413.27893066406, 78.2573394775391, 46.858829498291, 26.558479309082, 7.0, 0.22546911239624, 0.663930892944336, 0.0995873734354973, 80.0171661376953, 0.294474929571152, 0.705525100231171, 1.0, 0.0939566567540169, -0.939566850662231, 2.25108456611633, 233.327713012695, 559.024047851562, 0.77453088760376, -0.0564632974565029, 0.0423026122152805, -744.467407226562, 1783.65087890625, 184.877624511719, -44.7387924194336, 33.5185470581055, -589.880065917969, -35.448860168457, 178.650848388672, 325.696319580078, 442.943664550781, 2528.11840820312
InChI%3D1S%2FC16H19N3O5S%2Fc1-16%282%2911%2815%2823%2924%2919-13%2822%2910%2814%2819%2925-16%2918-12%2821%299%2817%297-3-5-8%2820%296-4-7%2Fh3-6%2C9-11%2C14%2C20H%2C17H2%2C1-2H3%2C%28H%2C18%2C21%29%28H%2C23%2C24%29%2Ft9-%2C10-%2C11%3F%2C14%3F%2Fm1%2Fs1, 380.904876708984, 0.129564583301544, 610.002319335938, 91.1224975585938, 27.60693359375, 19.1539859771729, 7.0, 0.38408762216568, 4.84846544265747, 0.0999899357557297, 51.0390663146973, 0.426624983549118, 0.573375046253204, 4.0, 0.377345830202103, -1.18670773506165, 1.59491038322449, 263.841979980469, 354.598083496094, 0.61591237783432, -0.0972625315189362, 0.0500799603760242, -733.907592773438, 986.3564453125, 163.170440673828, -60.1510429382324, 30.9714527130127, -453.877838134766, -37.1998138427734, 237.53515625, 90.756103515625, 219.297653198242, 1720.26403808594
InChI%3D1S%2FC21H26ClN3OS%2Fc22-17-6-7-21-19%2816-17%2925%2818-4-1-2-5-20%2818%2927-21%299-3-8-23-10-12-24%2813-11-23%2914-15-26%2Fh1-2%2C4-7%2C16%2C26H%2C3%2C8-15H2, 642.850952148438, 0.211305350065231, 650.906860351562, 58.1495056152344, 37.0633811950684, 22.3254203796387, 3.0, 0.0967795625329018, 4.42905426025391, 0.112392447888851, 63.4786186218262, 0.311586886644363, 0.688413083553314, 1.0, 4.59477663040161, -0.581588506698608, 1.2849485874176, 221.766403198242, 489.965698242188, 0.903220415115356, -0.0376290120184422, 0.0440723821520805, -413.935211181641, 914.539123535156, 157.838272094727, -26.7817764282227, 31.3677310943604, -294.610961914062, -19.0614490509033, 68.8811187744141, 268.199310302734, 348.724334716797, 1328.47436523438
InChI%3D1S%2FC15H12I3NO4%2Fc16-9-6-8%281-2-13%289%2920%2923-14-10%2817%293-7%284-11%2814%2918%295-12%2819%2915%2821%2922%2Fh1-4%2C6%2C12%2C20H%2C5%2C19H2%2C%28H%2C21%2C22%29%2Ft12-%2Fm0%2Fs1, 525.224365234375, 0.188444182276726, 334.883361816406, 71.4891891479492, 26.1024837493896, 15.813437461853, 3.0, 0.220366701483727, 6.55271196365356, 0.144842252135277, 54.7595176696777, 0.613034725189209, 0.386965304613113, 3.0, 0.327966719865799, -1.1689544916153, 0.737878024578094, 412.990020751953, 260.691284179688, 0.779633283615112, -0.0712740793824196, 0.0348431393504143, -787.502807617188, 497.094635009766, 278.223663330078, -48.0160140991211, 23.4731712341309, -530.525939941406, -32.3474922180176, 148.456924438477, -152.298736572266, 175.622848510742, 1284.59741210938
InChI%3D1S%2FC8H11NO3%2Fc9-4-8%2812%295-1-2-6%2810%297%2811%293-5%2Fh1-3%2C8%2C10-12H%2C4%2C9H2%2Ft8-%2Fm0%2Fs1, 235.689880371094, 0.249166160821915, 164.642562866211, 72.6094207763672, 11.3652772903442, 11.551796913147, 2.0, 0.428584426641464, 6.45023632049561, 0.140471696853638, 24.9207229614258, 0.376144558191299, 0.623855412006378, 4.0, 3.04847884178162, -0.583492457866669, 0.967752754688263, 155.147094726562, 257.319580078125, 0.571415543556213, -0.108136743307114, 0.0679003149271011, -240.671188354492, 399.165740966797, 63.9930038452148, -44.6028022766113, 28.0066184997559, -99.2688369750977, -18.3971691131592, 176.776794433594, 102.172477722168, 106.135749816895, 639.8369140625
InChI%3D1S%2FC10H16Br2N2O2%2Fc11-3-1-9%2815%2913-5-7-14%288-6-13%2910%2816%292-4-12%2Fh1-8H2, 468.561981201172, 0.21069709956646, 241.397003173828, 58.6749229431152, 25.9473114013672, 9.44144153594971, 4.0, 0.155654683709145, 5.84440326690674, 0.153428271412849, 38.1726875305176, 0.410710871219635, 0.589289128780365, 0.0, 0.550062835216522, -0.546318352222443, 0.783859074115753, 227.920364379883, 327.020782470703, 0.844345331192017, -0.0750737488269806, 0.0306580439209938, -303.174530029297, 434.995666503906, 126.482391357422, -41.6615142822266, 17.0134105682373, -168.244033813477, -23.1196880340576, 86.3791885375977, 99.1004104614258, 181.477294921875, 738.170227050781
InChI%3D1S%2FC47H51NO14%2Fc1-25-31%2860-43%2856%2936%2852%2935%2828-16-10-7-11-17-28%2948-41%2854%2929-18-12-8-13-19-29%2923-47%2857%2940%2861-42%2855%2930-20-14-9-15-21-30%2938-45%286%2C32%2851%2922-33-46%2838%2C24-58-33%2962-27%283%2950%2939%2853%2937%2859-26%282%2949%2934%2825%2944%2847%2C4%295%2Fh7-21%2C31-33%2C35-38%2C40%2C51-52%2C57H%2C22-24H2%2C1-6H3%2C%28H%2C48%2C54%29%2Ft31-%2C32-%2C33%2B%2C35-%2C36%2B%2C37%2B%2C38-%2C40-%2C45%3F%2C46%3F%2C47%2B%2Fm0%2Fs1, , , , , 71.4435577392578, , 15.0, , , , 129.054443359375, , , 4.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC12H18O%2Fc1-8%282%2910-6-5-7-11%289%283%294%2912%2810%2913%2Fh5-9%2C13H%2C1-4H3, 404.625061035156, 0.430529773235321, 124.815147399902, 22.4484424591064, 19.6777267456055, 5.09973955154419, 0.0, 0.055663738399744, 8.49687194824219, 0.2606161236763, 33.9242744445801, 0.186541706323624, 0.813458263874054, 1.0, 1.07235741615295, -0.155903443694115, 0.679853081703186, 79.9285736083984, 348.547027587891, 0.944336235523224, -0.0246137455105782, 0.0277776680886745, -66.8008270263672, 291.300476074219, 34.247444152832, -10.5463895797729, 11.9020538330078, -28.6225242614746, -4.51887083053589, 23.8505535125732, 268.618469238281, 149.343902587891, 358.101287841797
InChI%3D1S%2FC28H27NO4S%2Fc30-21-8-4-20%285-9-21%2928-26%2824-13-10-22%2831%2918-25%2824%2934-28%2927%2832%2919-6-11-23%2812-7-19%2933-17-16-29-14-2-1-3-15-29%2Fh4-13%2C18%2C30-31H%2C1-3%2C14-17H2, 656.139221191406, 0.150067239999771, 1102.78234863281, 82.41357421875, 38.8370018005371, 31.3381175994873, 2.0, 0.200397431850433, 5.26525354385376, 0.0907114073634148, 75.8249969482422, 0.318588882684708, 0.68141108751297, 2.0, 1.98063468933105, -0.765715837478638, 1.63774466514587, 261.428192138672, 559.153442382812, 0.799602568149567, -0.0538927987217903, 0.0465403124690056, -628.332336425781, 1343.90319824219, 214.523193359375, -44.2234420776367, 38.190128326416, -515.598022460938, -36.288948059082, 164.442459106445, 297.725250244141, 458.831085205078, 1972.23559570312
InChI%3D1S%2FC11H10I2N2O4.Na%2Fc1-4%2816%2914-6-3-7%2815-5%282%2917%2910%2813%298%289%286%2912%2911%2818%2919%3B%2Fh3H%2C1-2H3%2C%28H%2C14%2C16%29%28H%2C15%2C17%29%28H%2C18%2C19%29%3B%2Fq%3B%2B1%2Fp-1, , , , , 21.5748634338379, , 6.0, , , , 65.0691375732422, , , 2.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC33H40N2O9%2Fc1-38-19-7-8-20-21-9-10-35-16-18-13-27%2844-32%2836%2917-11-25%2839-2%2930%2841-4%2926%2812-17%2940-3%2931%2842-5%2928%2833%2837%2943-6%2922%2818%2915-24%2835%2929%2821%2934-23%2820%2914-19%2Fh7-8%2C11-12%2C14%2C18%2C22%2C24%2C27-28%2C31%2C34H%2C9-10%2C13%2C15-16H2%2C1-6H3%2Ft18%3F%2C22%3F%2C24-%2C27%3F%2C28%2B%2C31%2B%2Fm1%2Fs1, 776.453308105469, 0.0999284163117409, 2505.150390625, 76.0398864746094, 63.8826942443848, 34.2337646484375, 7.0, 0.139833942055702, 0.916363000869751, 0.0778286159038544, 95.503303527832, 0.185403689742088, 0.81459629535675, 1.0, 0.364693135023117, -0.699751198291779, 3.07445192337036, 167.359909057617, 735.318481445312, 0.860166072845459, -0.0422245934605598, 0.0420134700834751, -631.650329589844, 2775.24145507812, 151.072174072266, -38.1152305603027, 37.9246520996094, -570.177124023438, -34.4057960510254, 126.225074768066, 567.958557128906, 663.756103515625, 3406.8916015625
InChI%3D1S%2FC6H7NO%2Fc8-5-6-2-1-3-7-4-6%2Fh1-4%2C8H%2C5H2, 230.002243041992, 0.51734733581543, 59.692325592041, 39.9423866271973, 8.97244930267334, 6.78860664367676, 2.0, 0.297047138214111, 13.6579217910767, 0.278113573789597, 17.1295509338379, 0.262259721755981, 0.737740278244019, 1.0, 11.7019443511963, -0.198214218020439, 0.557579398155212, 85.8099136352539, 241.384506225586, 0.702952861785889, -0.0586637631058693, 0.0634116306900978, -64.8545837402344, 182.436874389648, 28.0765228271484, -19.1944541931152, 20.7479305267334, -21.2200584411621, -6.28031826019287, 97.1921615600586, 155.574584960938, 78.9796600341797, 247.291458129883
InChI%3D1S%2FC20H21N7O6S2%2Fc21-6-11-4-2-1-3-10%2811%295-13%2828%2922-15-17%2831%2927-16%2819%2832%2933%2912%288-34-18%2815%2927%299-35-20-23-24-25-26%2820%297-14%2829%2930%2Fh1-4%2C15%2C18H%2C5-9%2C21H2%2C%28H%2C22%2C28%29%28H%2C29%2C30%29%28H%2C32%2C33%29%2Ft15%3F%2C18-%2Fm1%2Fs1, , , , , 35.0113487243652, , 13.0, , , , 67.5146560668945, , , 4.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC22H26N2O2%2Fc1-3-22-11-7-12-23-13-10-16-15-8-5-6-9-17%2815%2924%2819%2816%2920%2822%2923%2918%2814-22%2921%2825%2926-4-2%2Fh5-6%2C8-9%2C14%2C20H%2C3-4%2C7%2C10-13H2%2C1-2H3%2Ft20-%2C22%3F%2Fm1%2Fs1, 532.379516601562, 0.196559950709343, 425.1708984375, 36.0385208129883, 34.1641731262207, 10.3592910766602, 4.0, 0.0959892049431801, 1.70733034610748, 0.192545503377914, 59.1938247680664, 0.225915312767029, 0.774084687232971, 0.0, 0.181658893823624, -0.357787638902664, 1.22593700885773, 133.043411254883, 455.864929199219, 0.904010772705078, -0.0313255041837692, 0.0298699587583542, -210.704132080078, 721.964477539062, 78.3503723144531, -18.4478511810303, 17.5906677246094, -124.085418701172, -10.8640928268433, 56.5288429260254, 322.821502685547, 268.462646484375, 932.668640136719
InChI%3D1S%2FC7H7NO2%2Fc8-7%2810%295-3-1-2-4-6%285%299%2Fh1-4%2C9H%2C%28H2%2C8%2C10%29, 212.836059570312, 0.304292470216751, 79.5397796630859, 57.4342994689941, 7.65244913101196, 8.24336051940918, 2.0, 0.388221740722656, 6.63808298110962, 0.185684844851494, 19.6915512084961, 0.443962424993515, 0.556037545204163, 3.0, 3.2368905544281, -0.524715721607208, 0.657176494598389, 154.453369140625, 193.444030761719, 0.611778259277344, -0.0969811677932739, 0.0681085959076881, -182.547241210938, 228.629989624023, 53.7339286804199, -33.7394943237305, 23.694803237915, -63.5077095031738, -11.7378826141357, 135.061340332031, 38.990650177002, 67.2986755371094, 411.177215576172
InChI%3D1S%2FC9H11N%2Fc10-9-6-8%289%297-4-2-1-3-5-7%2Fh1-5%2C8-9H%2C6%2C10H2%2Ft8%3F%2C9-%2Fm1%2Fs1, 342.362548828125, 0.466945856809616, 67.5317764282227, 26.9332733154297, 11.3652772903442, 6.38404178619385, 1.0, 0.0428186021745205, 7.1513991355896, 0.16936656832695, 24.2747230529785, 0.245484620332718, 0.75451534986496, 1.0, 5.22294902801514, -0.171743527054787, 0.527866542339325, 87.8044052124023, 269.873413085938, 0.957181394100189, -0.0253990907222033, 0.0499012842774391, -61.4288482666016, 188.806167602539, 31.4056873321533, -9.08469104766846, 17.8485813140869, -21.971736907959, -3.24939274787903, 15.3152637481689, 182.069000244141, 96.5277328491211, 250.235015869141
InChI%3D1S%2FC21H25NO3%2Fc1-12-6-7-21%2824%2916-10-14-4-5-15%2823%2918-17%2814%2920%2821%2C19%2812%2925-18%298-9-22%2816%2911-13-2-3-13%2Fh4-5%2C13%2C16%2C19%2C23-24H%2C1-3%2C6-11H2%2Ft16-%2C19%2B%2C20%2B%2C21-%2Fm1%2Fs1, 537.318359375, 0.207172468304634, 537.988220214844, 57.1621360778809, 29.0397605895996, 17.1443691253662, 2.0, 0.166763290762901, 5.28643274307251, 0.123611696064472, 55.8022384643555, 0.266101628541946, 0.733898401260376, 2.0, 2.04543876647949, -0.46909174323082, 1.29373753070831, 171.597442626953, 473.259368896484, 0.833236694335938, -0.0474148951470852, 0.0412282533943653, -302.497009277344, 834.275512695312, 110.655784606934, -30.5758171081543, 26.5863189697266, -195.067260742188, -19.7170238494873, 107.538444519043, 301.661926269531, 305.184539794922, 1136.7724609375
InChI%3D1S%2FC26H27ClN2O%2Fc1-28%2819-26%2830%2922-13-15-23%2827%2916-14-22%2917-6-18-29-24-9-4-2-7-20%2824%2911-12-21-8-3-5-10-25%2821%2929%2Fh2-5%2C7-10%2C13-16H%2C6%2C11-12%2C17-19H2%2C1H3, 729.428833007812, 0.173063144087791, 638.46240234375, 52.7240257263184, 34.8545875549316, 19.0949172973633, 3.0, 0.0454956069588661, 0.061165563762188, 0.102257072925568, 68.9454116821289, 0.366511881351471, 0.633488118648529, 0.0, 0.382685780525208, -0.632520973682404, 1.09326469898224, 280.087066650391, 484.109344482422, 0.954504370689392, -0.0362957753241062, 0.0326969921588898, -483.370239257812, 835.468994140625, 214.041519165039, -27.7371025085449, 24.9869251251221, -369.389801025391, -21.1965942382812, 34.7675819396973, 204.02229309082, 369.954620361328, 1318.83923339844
InChI%3D1S%2FC9H6I3NO3%2Fc1-3%2814%2913-8-5%2811%292-4%2810%296%287%288%2912%299%2815%2916%2Fh2H%2C1H3%2C%28H%2C13%2C14%29%28H%2C15%2C16%29, 364.197845458984, 0.263999313116074, 119.105087280273, 54.7312965393066, 19.6072425842285, 10.2034206390381, 4.0, 0.291672378778458, 4.58622455596924, 0.221974849700928, 39.3967590332031, 0.658402621746063, 0.341597348451614, 2.0, 3.79756045341492, -0.868362426757812, 0.450530230998993, 338.528137207031, 175.637680053711, 0.70832759141922, -0.0678510367870331, 0.0385957434773445, -446.482269287109, 231.647247314453, 174.059585571289, -34.8866844177246, 19.844612121582, -229.565902709961, -17.9375400543213, 149.967971801758, -162.89045715332, 90.306884765625, 678.129516601562
InChI%3D1S%2FC25H34O6%2Fc1-4-5-21-30-20-11-17-16-7-6-14-10-15%2827%298-9-23%2814%2C2%2922%2816%2918%2828%2912-24%2817%2C3%2925%2820%2C31-21%2919%2829%2913-26%2Fh8-10%2C16-18%2C20-22%2C26%2C28H%2C4-7%2C11-13H2%2C1-3H3%2Ft16-%2C17%3F%2C18-%2C20%2B%2C21%3F%2C22%3F%2C23-%2C24-%2C25%3F%2Fm0%2Fs1, 551.491882324219, 0.150931626558304, 1024.951171875, 72.8512115478516, 42.9170379638672, 21.9267292022705, 6.0, 0.245939120650291, 2.41567897796631, 0.0809599831700325, 71.4829635620117, 0.263057082891464, 0.736942887306213, 2.0, 1.90562474727631, -0.683996498584747, 1.91618633270264, 192.390106201172, 538.972473144531, 0.754060864448547, -0.0586173795163631, 0.0409928783774376, -500.249450683594, 1401.42687988281, 140.706924438477, -42.8705558776855, 29.9806575775146, -365.863708496094, -31.3539199829102, 179.870666503906, 346.582336425781, 394.184265136719, 1901.67639160156
InChI%3D1S%2FC22H29FO5%2Fc1-11-6-14-13-8-16%2823%2915-7-12%2825%294-5-20%2815%2C2%2919%2813%2917%2826%299-21%2814%2C3%2922%2811%2C28%2918%2827%2910-24%2Fh4-5%2C7%2C11%2C13-14%2C16-17%2C19%2C24%2C26%2C28H%2C6%2C8-10H2%2C1-3H3%2Ft11-%2C13%3F%2C14%2B%2C16%2B%2C17%2B%2C19-%2C20%2B%2C21%2B%2C22%2B%2Fm1%2Fs1, 420.618469238281, 0.162430077791214, 643.712158203125, 79.8173141479492, 34.8220024108887, 17.1587753295898, 5.0, 0.340296804904938, 0.994552195072174, 0.0874809548258781, 62.6239967346191, 0.344617962837219, 0.655382037162781, 3.0, 1.00826930999756, -0.832636713981628, 1.58347856998444, 219.724090576172, 417.863372802734, 0.659703195095062, -0.0829772874712944, 0.0422091670334339, -530.878723144531, 1009.60607910156, 140.093322753906, -52.9052772521973, 26.9120349884033, -338.481628417969, -33.7317428588867, 216.968978881836, 198.139282226562, 266.424438476562, 1540.48486328125
InChI%3D1S%2FC19H20FNO3%2Fc20-15-4-2-14%283-5-15%2916-7-8-21-10-19%2816%2922-11-13-1-6-17-18%289-13%2924-12-23-17%2Fh1-6%2C9%2C16%2C19%2C21H%2C7-8%2C10-12H2%2Ft16%3F%2C19-%2Fm1%2Fs1, 564.22412109375, 0.196464747190475, 591.542419433594, 63.3252182006836, 29.4751396179199, 21.4222869873047, 2.0, 0.157481670379639, 0.134282231330872, 0.0843644514679909, 50.8388595581055, 0.301273733377457, 0.698726296424866, 1.0, 0.395319104194641, -0.568716049194336, 1.31898927688599, 201.759307861328, 467.928375244141, 0.842518329620361, -0.0467930734157562, 0.0477662570774555, -380.862121582031, 883.310913085938, 135.11572265625, -31.3367443084717, 31.9884757995605, -255.058670043945, -20.9858322143555, 105.463539123535, 266.169067382812, 313.365875244141, 1264.17309570312
InChI%3D1S%2FC16H15ClN2OS%2Fc1-3-10-8-12-15%2811-6-4-5-7-13%2811%2917%2918-9-14%2820%2919%282%2916%2812%2921-10%2Fh4-8H%2C3%2C9H2%2C1-2H3, 532.871276855469, 0.197763130068779, 305.235321044922, 47.0370330810547, 27.7289333343506, 9.75749588012695, 3.0, 0.0969706028699875, 2.65019512176514, 0.159527316689491, 48.9110679626465, 0.378130465745926, 0.621869504451752, 0.0, 0.361218154430389, -0.533011257648468, 0.876584887504578, 223.132110595703, 366.960784912109, 0.903029382228851, -0.0516893304884434, 0.0280218999832869, -314.526153564453, 517.266540527344, 131.668685913086, -30.5015068054199, 16.5355243682861, -185.599655151367, -17.9987239837646, 57.2216644287109, 143.828674316406, 216.540969848633, 831.792663574219
InChI%3D1S%2FC10H14ClN%2Fc1-10%282%2C12%297-8-5-3-4-6-9%288%2911%2Fh3-6H%2C7%2C12H2%2C1-2H3, 364.129852294922, 0.409361988306046, 76.7905960083008, 26.7333831787109, 15.0648975372314, 4.57703733444214, 1.0, 0.0408833883702755, 6.35388374328613, 0.149650394916534, 30.2151012420654, 0.329003870487213, 0.670996129512787, 1.0, 1.80095183849335, -0.26122772693634, 0.532768130302429, 124.906745910645, 254.744552612305, 0.959116637706757, -0.0386604368686676, 0.0317551866173744, -99.1754379272461, 202.266128540039, 47.4210090637207, -14.6774854660034, 12.0558977127075, -37.6520843505859, -5.57232618331909, 15.5214309692383, 129.837799072266, 96.7140960693359, 301.441558837891
InChI%3D1S%2FC17H21N%2Fc1-15%2813-16-9-5-3-6-10-16%2918%282%2914-17-11-7-4-8-12-17%2Fh3-12%2C15H%2C13-14H2%2C1-2H3, 543.348754882812, 0.283404856920242, 236.379928588867, 29.7363128662109, 24.9373474121094, 11.1935443878174, 1.0, 0.0112020205706358, 1.74451506137848, 0.0589927211403847, 45.0226516723633, 0.255978792905807, 0.744021236896515, 0.0, 0.952679038047791, -0.269331455230713, 0.782831728458405, 140.661437988281, 408.842834472656, 0.988797962665558, -0.0170445498079062, 0.037070244550705, -147.998794555664, 430.169403076172, 77.2940673828125, -9.36605262756348, 20.3702583312988, -81.3259735107422, -5.14668607711792, 6.15555810928345, 268.181396484375, 224.660888671875, 578.168212890625
InChI%3D1S%2FC11H14ClN5%2Fc1-11%282%2916-9%2813%2915-10%2814%2917%2811%298-5-3-7%2812%294-6-8%2Fh3-6H%2C1-2H3%2C%28H4%2C13%2C14%2C15%2C16%29, 458.613220214844, 0.178732305765152, 260.641357421875, 57.0843162536621, 19.0248985290527, 13.0930204391479, 5.0, 0.13995885848999, 6.7064642906189, 0.121561355888844, 36.3751029968262, 0.411738902330399, 0.588261127471924, 4.0, 2.60582137107849, -0.641564548015594, 0.916618466377258, 219.557998657227, 313.687713623047, 0.86004114151001, -0.0610054060816765, 0.0460452809929848, -342.111541748047, 488.782836914062, 117.078353881836, -32.5308685302734, 24.5534477233887, -182.429504394531, -17.3469467163086, 74.6324615478516, 94.1297073364258, 167.272613525391, 830.894348144531
InChI%3D1S%2FC18H23N5O5%2Fc1-21-16-15%2817%2827%2922%282%2918%2821%2928%2923%2810-20-16%295-3-4-19-9-14%2826%2911-6-12%2824%298-13%2825%297-11%2Fh6-8%2C10%2C14%2C19%2C24-26H%2C3-5%2C9H2%2C1-2H3, 422.724487304688, 0.128417566418648, 866.755554199219, 82.1642074584961, 38.6925888061523, 22.4831790924072, 8.0, 0.332202643156052, 3.54747080802917, 0.0946617498993874, 59.1934127807617, 0.28131902217865, 0.71868097782135, 5.0, 0.547765135765076, -0.84670889377594, 2.16307306289673, 178.078628540039, 454.934478759766, 0.667797386646271, -0.0736896097660065, 0.0561089739203453, -535.977844238281, 1369.25366210938, 112.726104736328, -46.6464881896973, 35.5177154541016, -339.281005859375, -29.5278396606445, 210.288619995117, 276.855865478516, 287.9794921875, 1905.23156738281
InChI%3D1S%2FC15H14O6%2Fc16-8-4-11%2818%299-6-13%2820%2915%2821-14%289%295-8%297-1-2-10%2817%2912%2819%293-7%2Fh1-5%2C13%2C15-20H%2C6H2%2Ft13%3F%2C15-%2Fm1%2Fs1, , , , , 17.2208976745605, , 1.0, , , , 40.5471038818359, , , 5.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC17H14O4S%2Fc1-22%2819%2C20%2914-9-7-12%288-10-14%2915-11-21-17%2818%2916%2815%2913-5-3-2-4-6-13%2Fh2-10H%2C11H2%2C1H3, 409.662231445312, 0.200646877288818, 280.05322265625, 62.9509696960449, 24.6548976898193, 11.4925699234009, 4.0, 0.278911501169205, 5.502769947052, 0.192507594823837, 45.3631019592285, 0.432801157236099, 0.567198812961578, 0.0, 1.44693088531494, -0.662092924118042, 0.867692470550537, 245.881454467773, 322.234985351562, 0.721088528633118, -0.0751988738775253, 0.0356075763702393, -376.145874023438, 492.950378417969, 139.689300537109, -42.7217178344727, 20.2292518615723, -213.69465637207, -24.2709102630615, 158.454208374023, 76.3535308837891, 183.067001342773, 869.096252441406
InChI%3D1S%2FC9H10O2%2Fc1-2-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6%2C10H%2C2H2%2C1H3, 260.010345458984, 0.413234531879425, 70.4889450073242, 39.4697494506836, 11.8900699615479, 4.93171691894531, 1.0, 0.264055520296097, 14.1574459075928, 0.249787926673889, 24.111930847168, 0.353000432252884, 0.646999597549438, 1.0, 5.42635583877563, -0.308106631040573, 0.564715683460236, 124.715606689453, 228.585983276367, 0.735944449901581, -0.0722068771719933, 0.0395099967718124, -108.854560852051, 199.514938354492, 44.0622215270996, -25.5108051300049, 13.9589443206787, -38.4584884643555, -9.01300811767578, 93.2912368774414, 103.87036895752, 80.7597885131836, 308.369506835938
InChI%3D1S%2FC24H30N2O2%2Fc1-2-26-19-22%2813-14-25-15-17-28-18-16-25%2924%2823%2826%2927%2C20-9-5-3-6-10-20%2921-11-7-4-8-12-21%2Fh3-12%2C22H%2C2%2C13-19H2%2C1H3, 629.336547851562, 0.194055691361427, 702.182189941406, 48.7208213806152, 39.6302108764648, 17.8694763183594, 4.0, 0.0741614028811455, 4.73067188262939, 0.111894726753235, 66.0477905273438, 0.219896763563156, 0.780103266239166, 0.0, 0.0211136303842068, -0.428372144699097, 1.51968824863434, 149.47428894043, 530.273315429688, 0.925838589668274, -0.0330011025071144, 0.0386737696826458, -291.184936523438, 1033.00439453125, 101.604782104492, -22.4324188232422, 26.2884006500244, -197.932250976562, -15.2483825683594, 50.4110336303711, 380.799011230469, 360.451965332031, 1324.18933105469
InChI%3D1S%2FC14H12O3S%2Fc1-9%2814%2816%2917%2911-7-8-12%2818-11%2913%2815%2910-5-3-2-4-6-10%2Fh2-9H%2C1H3%2C%28H%2C16%2C17%29, 432.13916015625, 0.237274974584579, 250.332504272461, 61.2565155029297, 18.4076900482178, 11.2645206451416, 3.0, 0.227770105004311, 7.83849334716797, 0.190887317061424, 38.6143074035645, 0.427046209573746, 0.572953820228577, 1.0, 0.432226687669754, -0.595824658870697, 0.799398243427277, 238.974685668945, 320.624420166016, 0.772229909896851, -0.073493480682373, 0.0359715111553669, -333.422943115234, 447.342559814453, 133.730010986328, -41.1268882751465, 20.1296253204346, -186.583190917969, -23.0145702362061, 127.459953308105, 81.6497573852539, 179.421142578125, 780.765502929688
InChI%3D1S%2FC27H37FO6%2Fc1-5-6-7-23%2833%2934-27%2822%2832%2915-29%2916%282%2912-20-19-9-8-17-13-18%2830%2910-11-24%2817%2C3%2926%2819%2C28%2921%2831%2914-25%2820%2C27%294%2Fh10-11%2C13%2C16%2C19-21%2C29%2C31H%2C5-9%2C12%2C14-15H2%2C1-4H3%2Ft16-%2C19-%2C20%3F%2C21-%2C24-%2C25-%2C26%3F%2C27-%2Fm0%2Fs1, 543.652221679688, 0.138459593057632, 1000.51647949219, 71.8252944946289, 46.4416580200195, 17.3830051422119, 6.0, 0.245990842580795, 1.69556403160095, 0.093179926276207, 77.5603408813477, 0.315754383802414, 0.684245586395264, 2.0, 0.105493791401386, -0.888121843338013, 1.9245765209198, 227.663787841797, 493.351623535156, 0.754009127616882, -0.0661792084574699, 0.03343765437603, -640.349548339844, 1387.64929199219, 164.14909362793, -47.7162284851074, 24.1090621948242, -461.701873779297, -34.4041366577148, 177.363189697266, 265.687835693359, 355.714111328125, 2027.99877929688
InChI%3D1S%2FC23H33N2O2%2Fc1-4-10-25-17-11-14%2813%285-2%2922%2825%2927%2919-18%2825%2912-23%2821%2819%2926%2915-8-6-7-9-16%2815%2924%283%2920%2817%2923%2Fh6-9%2C13-14%2C17-22%2C26-27H%2C4-5%2C10-12H2%2C1-3H3%2Fq%2B1%2Ft13-%2C14-%2C17-%2C18-%2C19%3F%2C20-%2C21%2B%2C22%2B%2C23%3F%2C25%3F%2Fm0%2Fs1, 643.659484863281, 0.203451663255692, 693.480773925781, 47.5168685913086, 40.6958312988281, 17.652286529541, 3.0, 0.0960512906312943, 4.4034948348999, 0.110166728496552, 66.2881698608398, 0.288594782352448, 0.711405217647552, 2.0, 1.95212805271149, -0.554857015609741, 1.36775922775269, 205.494812011719, 506.558288574219, 0.903948724269867, -0.0319164134562016, 0.0348157845437527, -395.087677001953, 973.917175292969, 146.323226928711, -22.7261829376221, 24.7906875610352, -281.323394775391, -16.1822490692139, 68.3936157226562, 301.0634765625, 360.696411132812, 1369.0048828125
InChI%3D1S%2FC41H64O13%2Fc1-20-36%2846%2929%2842%2916-34%2849-20%2953-38-22%283%2951-35%2818-31%2838%2944%2954-37-21%282%2950-33%2817-30%2837%2943%2952-25-8-11-39%284%2924%2815-25%296-7-28-27%2839%299-12-40%285%2926%2810-13-41%2828%2C40%2947%2923-14-32%2845%2948-19-23%2Fh14%2C20-22%2C24-31%2C33-38%2C42-44%2C46-47H%2C6-13%2C15-19H2%2C1-5H3%2Ft20-%2C21-%2C22-%2C24-%2C25%2B%2C26-%2C27%2B%2C28%3F%2C29%2B%2C30%2B%2C31%2B%2C33%2B%2C34%2B%2C35%2B%2C36-%2C37-%2C38-%2C39%2B%2C40-%2C41%3F%2Fm1%2Fs1, 695.566467285156, 0.0734938085079193, 3935.2080078125, 110.740432739258, 84.3352508544922, 43.3826217651367, 13.0, 0.288594365119934, 0.351627379655838, 0.0540072284638882, 125.260749816895, 0.223402887582779, 0.776597142219543, 5.0, 0.428010523319244, -1.18418085575104, 4.11647081375122, 218.428909301758, 759.306457519531, 0.711405634880066, -0.0678812637925148, 0.0453809015452862, -1157.81555175781, 4024.81909179688, 213.565673828125, -66.3699188232422, 44.3705139160156, -1132.03723144531, -64.892219543457, 282.168914794922, 540.877563476562, 742.400817871094, 5182.634765625
InChI%3D1S%2FC22H22N6O7S2%2Fc1-22%282%2C20%2833%2934%2935-26-13%2812-10-37-21%2823%2924-12%2916%2829%2925-14-17%2830%2928-15%2819%2831%2932%2911%289-36-18%2814%2928%298-27-6-4-3-5-7-27%2Fh3-7%2C10%2C14%2C18H%2C8-9H2%2C1-2H3%2C%28H4-%2C23%2C24%2C25%2C29%2C31%2C32%2C33%2C34%29%2Ft14%3F%2C18-%2Fm1%2Fs1, 585.424865722656, 0.0913066938519478, 1363.97473144531, 82.7137222290039, 47.9510040283203, 19.8841972351074, 11.0, 0.229799687862396, 1.32095789909363, 0.103414662182331, 76.0709991455078, 0.372419774532318, 0.627580225467682, 4.0, 0.117081061005592, -1.40098941326141, 2.36086630821228, 283.074127197266, 477.020141601562, 0.770200312137604, -0.0744033381342888, 0.0344170071184635, -1064.88403320312, 1794.48095703125, 215.163040161133, -56.5535507202148, 26.1601715087891, -809.412292480469, -42.9860305786133, 174.66943359375, 193.946014404297, 362.580291748047, 2859.36499023438
InChI%3D1S%2FC29H36O4%2Fc1-18%2830%2929-25%2832-28%284%2C33-29%2919-8-6-5-7-9-19%2917-24-22-11-10-20-16-21%2831%2912-14-26%2820%2C2%2923%2822%2913-15-27%2824%2C29%293%2Fh5-9%2C16%2C22-25H%2C10-15%2C17H2%2C1-4H3%2Ft22%3F%2C23-%2C24-%2C25%2B%2C26%3F%2C27-%2C28%2B%2C29%3F%2Fm0%2Fs1, 652.004333496094, 0.159777089953423, 852.138793945312, 52.0925254821777, 44.0102462768555, 16.3043670654297, 4.0, 0.112840563058853, 1.11026585102081, 0.0913041904568672, 77.5857543945312, 0.256404638290405, 0.743595361709595, 0.0, 0.0, -0.544003784656525, 1.57765758037567, 188.440673828125, 546.494140625, 0.887159466743469, -0.0406944192945957, 0.030186053365469, -399.807281494141, 1159.47546386719, 138.491607666016, -29.9077453613281, 22.1847820281982, -293.832305908203, -21.9802417755127, 82.9304504394531, 358.053436279297, 401.637542724609, 1559.28271484375
InChI%3D1S%2FC18H19Cl2NO4%2Fc1-5-25-18%2823%2914-10%283%2921-9%282%2913%2817%2822%2924-4%2915%2814%2911-7-6-8-12%2819%2916%2811%2920%2Fh6-8%2C15%2C21H%2C5H2%2C1-4H3, 536.677307128906, 0.163579300045967, 499.877105712891, 58.3218688964844, 28.0189323425293, 13.0007791519165, 5.0, 0.155074134469032, 2.5668625831604, 0.151131346821785, 53.0170669555664, 0.357229501008987, 0.642770528793335, 1.0, 1.62073111534119, -0.68859738111496, 1.23900771141052, 226.903884887695, 408.272918701172, 0.844925880432129, -0.059595849364996, 0.0322240516543388, -437.381072998047, 786.988952636719, 144.124069213867, -37.8539009094238, 20.4679698944092, -277.814300537109, -24.0439186096191, 98.4994888305664, 181.369033813477, 259.325469970703, 1224.36999511719
InChI%3D1S%2FC6H8ClNS%2Fc1-5-6%282-3-7%299-4-8-5%2Fh4H%2C2-3H2%2C1H3, 358.420989990234, 0.442114114761353, 59.184700012207, 32.1082534790039, 16.4784832000732, 3.75852799415588, 1.0, 0.0332843773066998, 5.45593976974487, 0.179136916995049, 24.7415161132812, 0.37380713224411, 0.62619286775589, 1.0, 2.15580439567566, -0.257015615701675, 0.430546462535858, 138.593322753906, 232.168243408203, 0.966715633869171, -0.0592589341104031, 0.027341878041625, -95.2915191650391, 159.630081176758, 51.3850784301758, -21.9709358215332, 10.1373176574707, -35.3304328918457, -8.14597797393799, 12.3405685424805, 93.5749206542969, 86.0790634155273, 254.921600341797
InChI%3D1S%2FC7H15NO3%2Fc1-8%282%2C3%295-6%289%294-7%2810%2911%2Fh6%2C9H%2C4-5H2%2C1-3H3, 239.282943725586, 0.29837954044342, 139.306228637695, 51.8674011230469, 20.9541053771973, 9.78112888336182, 3.0, 0.38465416431427, 5.69333219528198, 0.273532539606094, 25.8278942108154, 0.296312868595123, 0.703687131404877, 1.0, 9.04954528808594, -0.387932777404785, 0.921267151832581, 115.224006652832, 273.635284423828, 0.61534583568573, -0.0686983987689018, 0.0646850690245628, -150.851257324219, 358.243286132812, 44.8059234619141, -26.7140102386475, 25.1533889770508, -58.659912109375, -10.3879909515381, 149.57633972168, 158.411270141602, 106.405616760254, 509.094543457031
InChI%3D1S%2FC15H26N2%2Fc1-3-7-16-11-13-9-12%2814%2816%295-1%2910-17-8-4-2-6-15%2813%2917%2Fh12-15H%2C1-11H2%2Ft12%3F%2C13%3F%2C14-%2C15%2B, 439.424682617188, 0.324345082044601, 172.975936889648, 15.1157913208008, 32.3833808898926, 6.13964700698853, 2.0, 0.0052007595077157, 0.0, 0.0505420118570328, 45.9366188049316, 0.0375947467982769, 0.962405264377594, 0.0, 0.633958637714386, -0.0346303507685661, 0.88651829957962, 16.6064262390137, 425.115539550781, 0.994799256324768, -0.00275386683642864, 0.0314662829041481, -15.2969875335693, 391.594604492188, 7.3354229927063, -1.21644353866577, 13.8993482589722, -6.75701522827148, -0.537329792976379, 2.29728960990906, 408.509124755859, 187.782867431641, 406.8916015625
InChI%3D1S%2FC6H14O6%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-12H%2C1-2H2%2Ft3-%2C4-%2C5-%2C6-%2Fm1%2Fs1, 126.04239654541, 0.168317168951035, 196.079864501953, 80.1626663208008, 15.3048982620239, 10.8855390548706, 6.0, 0.65099561214447, 3.235600233078, 0.0901009887456894, 24.7071018218994, 0.356115430593491, 0.643884539604187, 6.0, 1.359375, -0.831465363502502, 1.50335443019867, 128.610549926758, 232.537933349609, 0.349004358053207, -0.138505950570107, 0.0834599882364273, -300.282470703125, 542.934143066406, 46.4475059509277, -50.0212173461914, 30.1414489746094, -108.446556091309, -18.0650863647461, 235.106094360352, 103.927383422852, 83.9807281494141, 843.216613769531
InChI%3D1S%2FC20H21NO4%2Fc1-22-17-4-3-12-7-16-14-9-19-18%2824-11-25-19%298-13%2814%295-6-21%2816%2910-15%2812%2920%2817%2923-2%2Fh3-4%2C8-9%2C16H%2C5-7%2C10-11H2%2C1-2H3, 585.178405761719, 0.184291809797287, 629.135131835938, 56.3394737243652, 29.3217258453369, 19.92848777771, 0.0, 0.111165732145309, 1.411825299263, 0.0848291367292404, 51.5102729797363, 0.226859167218208, 0.773140847682953, 0.0, 0.448183983564377, -0.425899058580399, 1.45147311687469, 149.356384277344, 509.009735107422, 0.888834238052368, -0.0395978167653084, 0.0459768697619438, -280.397521972656, 955.600708007812, 98.331184387207, -26.0698623657227, 30.2696132659912, -184.604232788086, -17.1635150909424, 73.1877517700195, 359.653350830078, 335.114776611328, 1235.99829101562
InChI%3D1S%2FC23H29N3O2S2%2Fc1-24%282%2930%2827%2C28%2918-10-11-23-21%2817-18%2919%2820-7-4-5-9-22%2820%2929-23%298-6-12-26-15-13-25%283%2914-16-26%2Fh4-5%2C7-11%2C17H%2C6%2C12-16H2%2C1-3H3, 629.872497558594, 0.165665224194527, 656.654113769531, 43.7785377502441, 47.4922103881836, 16.2970848083496, 5.0, 0.0932084769010544, 0.146377295255661, 0.132440805435181, 71.1877899169922, 0.256825834512711, 0.743174195289612, 0.0, 0.0798864141106606, -0.470321029424667, 1.36096298694611, 178.395492553711, 516.221130371094, 0.906791508197784, -0.029248584061861, 0.0337768830358982, -326.692810058594, 945.347473144531, 123.916481018066, -20.3165531158447, 23.4619846343994, -226.926254272461, -14.1122159957886, 64.7441558837891, 337.825653076172, 358.575775146484, 1272.04028320312
InChI%3D1S%2FC20H24N2O6%2Fc1-11%282%2910-28-20%2824%2917-13%284%2921-12%283%2916%2819%2823%2927-5%2918%2817%2914-8-6-7-9-15%2814%2922%2825%2926%2Fh6-9%2C11%2C18%2C21H%2C10H2%2C1-5H3, 594.137145996094, 0.151545315980911, 689.412292480469, 53.3748588562012, 33.9009666442871, 15.4419355392456, 5.0, 0.125671997666359, 1.26885652542114, 0.140021800994873, 58.215030670166, 0.282452702522278, 0.717547297477722, 1.0, 0.0, -0.587691724300385, 1.49298143386841, 191.936706542969, 487.599029541016, 0.874328017234802, -0.0451052300632, 0.0334408357739449, -399.357543945312, 1014.53424072266, 130.427841186523, -30.6506156921387, 22.7242431640625, -271.377716064453, -20.8281879425049, 85.3986053466797, 295.662322998047, 331.340972900391, 1413.89172363281
InChI%3D1S%2FC9H11NO2%2Fc10-8%289%2811%2912%296-7-4-2-1-3-5-7%2Fh1-5%2C8H%2C6%2C10H2%2C%28H%2C11%2C12%29, 298.048522949219, 0.261041849851608, 125.031349182129, 49.8771667480469, 12.3232774734497, 8.66506481170654, 3.0, 0.260972559452057, 6.36365461349487, 0.218274474143982, 25.8787231445312, 0.392479121685028, 0.607520878314972, 2.0, 0.329493016004562, -0.496616810560226, 0.768716275691986, 158.286163330078, 245.012161254883, 0.739027440547943, -0.0703986808657646, 0.0532744526863098, -200.284729003906, 310.02197265625, 63.8365478515625, -28.3916702270508, 21.4854965209961, -80.7744903564453, -11.4503126144409, 105.249801635742, 86.7259902954102, 98.8129959106445, 510.306701660156
InChI%3D1S%2FC16H12N4O9S2.3Na%2Fc21-15-13%2818-17-9-1-5-11%286-2-9%2930%2824%2C25%2926%2914%2816%2822%2923%2919-20%2815%2910-3-7-12%288-4-10%2931%2827%2C28%2929%3B%3B%3B%2Fh1-8%2C19H%2C%28H%2C22%2C23%29%28H%2C24%2C25%2C26%29%28H%2C27%2C28%2C29%29%3B%3B%3B%2Fq%3B3%2A%2B1%2Fp-3%2Fb18-17%2B%3B%3B%3B, , , , , 32.4072761535645, , 13.0, , , , 123.71272277832, , , 1.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC23H45N5O14%2Fc24-2-7-13%2832%2915%2834%2910%2827%2921%2837-7%2941-19-9%284-30%2939-23%2817%2819%2936%2942-20-12%2831%295%2825%291-6%2826%2918%2820%2940-22-11%2828%2916%2835%2914%2833%298%283-29%2938-22%2Fh5-23%2C29-36H%2C1-4%2C24-28H2%2Ft5-%2C6%2B%2C7%2B%2C8-%2C9-%2C10%3F%2C11-%2C12%2B%2C13-%2C14-%2C15-%2C16-%2C17-%2C18-%2C19%3F%2C20%3F%2C21-%2C22%3F%2C23%2B%2Fm1%2Fs1, 460.043487548828, 0.0578130781650543, 2935.67504882812, 152.435165405273, 57.3903160095215, 42.3030471801758, 19.0, 0.430818825960159, 1.86048948764801, 0.0309658776968718, 87.2136840820312, 0.338898658752441, 0.661101341247559, 13.0, 0.0938489213585854, -2.30363202095032, 4.49377489089966, 273.91650390625, 534.33837890625, 0.569181144237518, -0.123842634260654, 0.0647552460432053, -1861.92175292969, 3632.11547851562, 221.394348144531, -100.096412658691, 52.3387451171875, -1504.90747070312, -80.9034194946289, 348.21142578125, 260.421905517578, 431.881652832031, 5494.037109375
InChI%3D1S%2FC6H12O6%2Fc7-1-3-4%289%295%2810%296%2811%2C2-8%2912-3%2Fh3-5%2C7-11H%2C1-2H2%2Ft3%3F%2C4-%2C5%2B%2C6-%2Fm1%2Fs1, 145.695846557617, 0.174488738179207, 189.786376953125, 75.150505065918, 15.0344839096069, 10.0553045272827, 6.0, 0.594111740589142, 5.44131946563721, 0.0974692106246948, 23.3735160827637, 0.345993638038635, 0.654006361961365, 5.0, 0.0, -0.779237449169159, 1.47293543815613, 124.196327209473, 234.759216308594, 0.405888259410858, -0.131319418549538, 0.0780394002795219, -279.711608886719, 528.718322753906, 44.5809593200684, -47.1378326416016, 28.012674331665, -100.404029846191, -16.9203872680664, 213.259689331055, 110.562881469727, 84.2681198120117, 808.429931640625
InChI%3D1S%2FC18H20N2S%2Fc1-19-11-10-14%2812-19%2913-20-15-6-2-4-8-17%2815%2921-18-9-5-3-7-16%2818%2920%2Fh2-9%2C14H%2C10-13H2%2C1H3, 578.107116699219, 0.283391773700714, 290.744354248047, 31.3873805999756, 28.1041393280029, 11.9272365570068, 1.0, 0.0129736233502626, 0.25039729475975, 0.0536564737558365, 50.1158599853516, 0.291518270969391, 0.708481729030609, 0.0, 0.283690869808197, -0.348729968070984, 0.847524285316467, 170.743957519531, 414.9619140625, 0.987026393413544, -0.0188209004700184, 0.0347680784761906, -204.253189086914, 496.399932861328, 100.005737304688, -11.023512840271, 20.3638668060303, -119.632286071777, -6.45653581619263, 7.59872722625732, 244.217956542969, 243.045623779297, 700.653137207031
InChI%3D1S%2FC4H7NO4%2Fc5-2%284%288%299%291-3%286%297%2Fh2H%2C1%2C5H2%2C%28H%2C6%2C7%29%28H%2C8%2C9%29%2Ft2-%2Fm0%2Fs1, 105.570343017578, 0.219388321042061, 87.4726638793945, 70.807861328125, 8.90844917297363, 8.24041271209717, 5.0, 0.681339919567108, 4.93586492538452, 0.182931452989578, 16.0155506134033, 0.472507894039154, 0.527492105960846, 3.0, 2.82469725608826, -0.713899314403534, 0.796973407268524, 156.539291381836, 174.755249023438, 0.318660080432892, -0.138651505112648, 0.0750793367624283, -236.510940551758, 264.032928466797, 51.8606109619141, -45.9344863891602, 24.8733730316162, -78.3547821044922, -15.2178440093994, 225.724197387695, 18.2159595489502, 57.8954582214355, 500.543853759766
InChI%3D1S%2FC16H23NO%2Fc1-13-6-8-15%289-7-13%2916%2818%2914%282%2912-17-10-4-3-5-11-17%2Fh6-9%2C14H%2C3-5%2C10-12H2%2C1-2H3, 530.971374511719, 0.276294767856598, 262.520812988281, 30.7145557403564, 28.0817604064941, 9.00041770935059, 2.0, 0.0568045787513256, 0.683554470539093, 0.152236267924309, 45.3982391357422, 0.24311126768589, 0.756888747215271, 0.0, 0.655904650688171, -0.266071230173111, 0.828370988368988, 136.859359741211, 426.090118408203, 0.943195402622223, -0.0261596981436014, 0.0284003596752882, -149.78466796875, 466.331024169922, 77.0449066162109, -14.7265882492065, 15.9879674911499, -84.3211975097656, -8.29032516479492, 31.9781074523926, 289.230773925781, 239.867218017578, 616.115661621094
InChI%3D1S%2FC20H32O%2Fc1-3-20%2821%2913-11-18-17-9-8-14-6-4-5-7-15%2814%2916%2817%2910-12-19%2818%2C20%292%2Fh6%2C15-18%2C21H%2C3-5%2C7-13H2%2C1-2H3%2Ft15-%2C16%2B%2C17%3F%2C18-%2C19-%2C20-%2Fm0%2Fs1, 515.905883789062, 0.331311643123627, 323.582489013672, 27.1938762664795, 34.9826240539551, 10.2756175994873, 1.0, 0.0714524537324905, 5.69896936416626, 0.17945995926857, 57.3393745422363, 0.106523804366589, 0.893476188182831, 1.0, 4.03751230239868, -0.124972939491272, 1.04821968078613, 59.1851844787598, 496.420074462891, 0.928547561168671, -0.0156575534492731, 0.0332870446145535, -69.4356231689453, 582.396362304688, 32.8835983276367, -8.69941902160645, 18.494457244873, -38.5787963867188, -4.83344316482544, 39.6993560791016, 437.234893798828, 275.813598632812, 651.83203125
InChI%3D1S%2FC17H18FN3O3%2Fc18-13-7-11-14%288-15%2813%2920-5-3-19-4-6-20%2921%2810-1-2-10%299-12%2816%2811%2922%2917%2823%2924%2Fh7-10%2C19H%2C1-6H2%2C%28H%2C23%2C24%29, 436.343292236328, 0.161216020584106, 522.994750976562, 69.0991287231445, 29.6031398773193, 16.4230194091797, 6.0, 0.289852678775787, 5.93189430236816, 0.131861656904221, 49.5188598632812, 0.325364917516708, 0.674635112285614, 2.0, 3.05209732055664, -0.668096840381622, 1.38528025150299, 199.917388916016, 414.523132324219, 0.710147321224213, -0.0689582079648972, 0.043500404804945, -410.505767822266, 851.172302246094, 122.837341308594, -42.3707160949707, 26.7284107208252, -252.231384277344, -26.0342845916748, 178.097229003906, 214.605758666992, 254.699813842773, 1261.67810058594
InChI%3D1S%2FC43H74N2O14%2Fc1-24-21-29%2819-20-46%2939%2859-42-37%2849%2936%2845%289%2910%2938%2827%284%2956-42%2958-35-23-43%286%2C51%2941%2850%2928%285%2955-35%2940%2852-11%2931%2847%2922-33%2848%2953-25%282%2915-13-12-14-16-32%2824%2957-34-18-17-30%2844%287%298%2926%283%2954-34%2Fh12-14%2C16%2C20%2C24-32%2C34-42%2C47%2C49-51H%2C15%2C17-19%2C21-23H2%2C1-11H3%2Fb13-12-%2C16-14-%2Ft24%3F%2C25-%2C26-%2C27-%2C28%2B%2C29%3F%2C30%2B%2C31-%2C32%2B%2C34-%2C35%2B%2C36-%2C37-%2C38-%2C39%2B%2C40%2B%2C41%2B%2C42%3F%2C43-%2Fm1%2Fs1, 1041.72534179688, 0.0634276047348976, 7313.69189453125, 100.344467163086, 102.101318359375, 55.8868598937988, 16.0, 0.162010982632637, 0.639446496963501, 0.0430002547800541, 138.45068359375, 0.229294300079346, 0.770705699920654, 4.0, 0.097365602850914, -1.40802896022797, 4.73267698287964, 285.041534423828, 958.083740234375, 0.837989032268524, -0.0445552244782448, 0.0361642874777317, -1750.35632324219, 5883.310546875, 354.342346191406, -55.3877258300781, 44.9567413330078, -2175.912109375, -68.8538818359375, 201.399948120117, 673.042175292969, 1191.01806640625, 7633.6669921875
InChI%3D1S%2FC45H76N2O15%2Fc1-25-22-31%2820-21-48%2941%2862-44-39%2851%2938%2847%2810%2911%2940%2828%284%2958-44%2961-37-24-45%287%2C53%2943%2852%2929%285%2957-37%2942%2854-12%2934%2859-30%286%2949%2923-35%2850%2955-26%282%2916-14-13-15-17-33%2825%2960-36-19-18-32%2846%288%299%2927%283%2956-36%2Fh13-15%2C17%2C21%2C25-29%2C31-34%2C36-44%2C51-53H%2C16%2C18-20%2C22-24H2%2C1-12H3%2Fb14-13-%2C17-15-%2Ft25%3F%2C26-%2C27-%2C28-%2C29%2B%2C31%3F%2C32%2B%2C33%2B%2C34-%2C36-%2C37%2B%2C38-%2C39-%2C40-%2C41%2B%2C42%2B%2C43%2B%2C44%3F%2C45-%2Fm1%2Fs1, , , , , 107.161735534668, , 17.0, , , , 144.106262207031, , , 3.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC17H25N%2Fc1-4-10-16%2811-5-1%2917%2812-6-2-7-13-17%2918-14-8-3-9-15-18%2Fh1%2C4-5%2C10-11H%2C2-3%2C6-9%2C12-15H2, 529.368225097656, 0.302668452262878, 228.846008300781, 21.5077877044678, 29.3101749420166, 9.01245880126953, 1.0, 0.0, 0.0, 0.0643864646553993, 47.6898231506348, 0.156896248459816, 0.843103766441345, 0.0, 0.613899350166321, -0.151970461010933, 0.816634297370911, 83.0558853149414, 446.312316894531, 1.0, -0.00846830848604441, 0.0321608558297157, -80.4483337402344, 432.300262451172, 43.9671478271484, -4.48285293579102, 17.0249347686768, -42.5867881774902, -2.3730800151825, 0.0, 363.256439208984, 236.263549804688, 512.748596191406
InChI%3D1S%2FC13H9F3N2O2%2Fc14-13%2815%2C16%298-3-1-4-9%287-8%2918-11-10%2812%2819%2920%295-2-6-17-11%2Fh1-7H%2C%28H%2C17%2C18%29%28H%2C19%2C20%29, 438.778167724609, 0.177696734666824, 317.943725585938, 75.6216888427734, 16.3858623504639, 18.356086730957, 4.0, 0.242546543478966, 3.17805767059326, 0.226024776697159, 34.3561363220215, 0.486066848039627, 0.513933181762695, 2.0, 0.0, -0.896110415458679, 0.947484612464905, 281.569122314453, 297.711547851562, 0.757453441619873, -0.0758422687649727, 0.0547018498182297, -519.099426269531, 548.859558105469, 163.107559204102, -43.9339637756348, 31.6877250671387, -300.704284667969, -25.4500961303711, 140.502532958984, 16.1424198150635, 172.458557128906, 1067.958984375
InChI%3D1S%2FC8H13NO2%2Fc1-9-5-3-4-7%286-9%298%2810%2911-2%2Fh4H%2C3%2C5-6H2%2C1-2H3, 309.854248046875, 0.320646792650223, 108.99095916748, 30.4182643890381, 19.0656909942627, 5.55130577087402, 3.0, 0.159954681992531, 4.10011386871338, 0.294728338718414, 25.4523086547852, 0.185447528958321, 0.814552485942841, 0.0, 1.9464498758316, -0.182382449507713, 0.801089465618134, 68.4030990600586, 300.451080322266, 0.84004533290863, -0.0416645109653473, 0.0408024005591869, -67.2725296020508, 295.485229492188, 25.230770111084, -15.3681287765503, 15.0501356124878, -24.8137531280518, -5.66859865188599, 58.9999542236328, 232.047988891602, 110.822639465332, 362.757751464844
InChI%3D1S%2FC10H15NO%2Fc1-8%2811-2%2910%2812%299-6-4-3-5-7-9%2Fh3-8%2C10-12H%2C1-2H3%2Ft8-%2C10-%2Fm0%2Fs1, 349.137908935547, 0.358038306236267, 121.494873046875, 31.2408542633057, 17.05810546875, 6.69292974472046, 2.0, 0.102256767451763, 8.05525398254395, 0.195292308926582, 29.5038948059082, 0.255348145961761, 0.744651854038239, 2.0, 2.4063880443573, -0.275453060865402, 0.803282260894775, 99.3064804077148, 289.599731445312, 0.897743225097656, -0.0360786989331245, 0.0442513488233089, -107.125411987305, 312.401458740234, 38.620906829834, -14.0312309265137, 17.209623336792, -41.6617393493652, -5.45683288574219, 39.7682914733887, 190.293258666992, 112.627136230469, 419.526885986328
InChI%3D1S%2FC13H18O2%2Fc1-9%282%298-11-4-6-12%287-5-11%2910%283%2913%2814%2915%2Fh4-7%2C9-10H%2C8H2%2C1-3H3%2C%28H%2C14%2C15%29, 364.041625976562, 0.286925554275513, 225.76106262207, 54.3530807495117, 20.6357269287109, 13.9553804397583, 2.0, 0.290730863809586, 10.2223138809204, 0.230640277266502, 36.4862747192383, 0.257262080907822, 0.742737948894501, 1.0, 9.79924297332764, -0.296830981969833, 0.856976747512817, 132.043121337891, 381.219940185547, 0.709269106388092, -0.0529232583940029, 0.0529738664627075, -152.35237121582, 439.8544921875, 67.7728576660156, -27.163553237915, 27.1895275115967, -78.1968383789062, -13.9420480728149, 149.221420288086, 249.176818847656, 195.666107177734, 592.206848144531
InChI%3D1S%2FC23H30O6%2Fc1-13%2824%2929-12-19%2827%2923%2828%299-7-17-16-5-4-14-10-15%2825%296-8-21%2814%2C2%2920%2816%2918%2826%2911-22%2817%2C23%293%2Fh10%2C16-17%2C20%2C28H%2C4-9%2C11-12H2%2C1-3H3%2Ft16%3F%2C17-%2C20%2B%2C21-%2C22-%2C23-%2Fm0%2Fs1, 552.614685058594, 0.168393298983574, 822.755859375, 67.9125747680664, 38.5442085266113, 16.8684120178223, 6.0, 0.211508393287659, 2.63760733604431, 0.114153601229191, 65.2957916259766, 0.259966999292374, 0.740033030509949, 1.0, 0.685685575008392, -0.58841997385025, 1.67502129077911, 182.197967529297, 518.652465820312, 0.788491606712341, -0.0625584051012993, 0.0343418382108212, -412.394378662109, 1173.93933105469, 127.693519592285, -43.8440818786621, 24.0684909820557, -289.026763916016, -30.7281436920166, 148.235748291016, 336.454467773438, 363.497772216797, 1586.33374023438
InChI%3D1S%2FC20H34O5%2Fc1-2-3-6-9-15%2821%2912-13-17-16%2818%2822%2914-19%2817%2923%2910-7-4-5-8-11-20%2824%2925%2Fh12-13%2C15-17%2C19%2C21%2C23H%2C2-11%2C14H2%2C1H3%2C%28H%2C24%2C25%29%2Fb13-12%2B%2Ft15-%2C16%2B%2C17%3F%2C19%3F%2Fm0%2Fs1, 522.297607421875, 0.169539496302605, 887.718933105469, 66.0918960571289, 39.0850372314453, 19.13427734375, 5.0, 0.237158536911011, 4.56273603439331, 0.111870333552361, 61.8809623718262, 0.180425673723221, 0.819574296474457, 3.0, 0.481989443302155, -0.416886687278748, 1.89368617534637, 123.532737731934, 561.14111328125, 0.762841463088989, -0.0557131506502628, 0.0408173315227032, -285.431396484375, 1296.55737304688, 84.5796356201172, -38.145336151123, 27.9465579986572, -195.42741394043, -26.117115020752, 162.376235961914, 437.608367919922, 384.198638916016, 1581.98889160156
InChI%3D1S%2FC11H11N5%2Fc12-10-7-6-9%2811%2813%2914-10%2916-15-8-4-2-1-3-5-8%2Fh1-7H%2C%28H4%2C12%2C13%2C14%29, 426.545715332031, 0.212946712970734, 244.789779663086, 51.6100234985352, 17.7181053161621, 13.1048564910889, 5.0, 0.129474118351936, 4.50315141677856, 0.127654105424881, 34.8618965148926, 0.307727366685867, 0.692272663116455, 3.0, 4.84875679016113, -0.453225612640381, 1.01958978176117, 150.782180786133, 339.204071044922, 0.870525896549225, -0.0507456436753273, 0.0545838922262192, -222.074325561523, 499.584991455078, 73.8811950683594, -24.8646678924561, 26.7453556060791, -108.813362121582, -12.1833457946777, 63.4405364990234, 188.421890258789, 166.205337524414, 721.659301757812
InChI%3D1S%2FC20H32O5%2Fc1-2-3-4-7-14%2821%2910-11-16-17-12-15%288-5-6-9-20%2823%2924%2925-19%2817%2913-18%2816%2922%2Fh8%2C10-11%2C14%2C16-19%2C21-22H%2C2-7%2C9%2C12-13H2%2C1H3%2C%28H%2C23%2C24%29%2Fb11-10%2B%2C15-8-%2Ft14-%2C16%2B%2C17%3F%2C18%2B%2C19-%2Fm0%2Fs1, 534.736877441406, 0.174650609493256, 870.061218261719, 66.7447052001953, 37.8566246032715, 19.0094299316406, 5.0, 0.231433987617493, 3.98902869224548, 0.115400247275829, 60.5473747253418, 0.198744624853134, 0.801255345344543, 3.0, 0.457276940345764, -0.445816665887833, 1.79734671115875, 138.278411865234, 557.480834960938, 0.768566012382507, -0.0566616281867027, 0.0392691195011139, -310.181060791016, 1250.5205078125, 96.2084808349609, -39.4228515625, 27.3218517303467, -215.811340332031, -27.4288120269775, 161.022338867188, 419.202423095703, 387.872436523438, 1560.70166015625
InChI%3D1S%2FC18H22N2S%2Fc1-14%2812-19%282%293%2913-20-15-8-4-6-10-17%2815%2921-18-11-7-5-9-16%2818%2920%2Fh4-11%2C14H%2C12-13H2%2C1-3H3, 588.312438964844, 0.265490114688873, 282.902435302734, 31.0380535125732, 30.2905540466309, 11.7089290618896, 2.0, 0.00656487653031945, 0.375327825546265, 0.0547983758151531, 51.4494476318359, 0.305959939956665, 0.694040060043335, 0.0, 0.72613912820816, -0.355614691972733, 0.806676983833313, 181.189529418945, 411.010650634766, 0.993435144424438, -0.0190242119133472, 0.0333872102200985, -210.595077514648, 477.714233398438, 107.300468444824, -11.2661409378052, 19.7719116210938, -124.714431762695, -6.67181062698364, 3.88772082328796, 229.82112121582, 243.400573730469, 688.309326171875
InChI%3D1S%2FC20H24ClN3O2%2Fc1-26-19-12-18%2822%2917%2821%2911-16%2819%2920%2825%2923-15-7-9-24%2810-8-15%2913-14-5-3-2-4-6-14%2Fh2-6%2C11-12%2C15H%2C7-10%2C13%2C22H2%2C1H3%2C%28H%2C23%2C25%29, 673.222961425781, 0.167185619473457, 790.805603027344, 61.2893981933594, 31.2129688262939, 22.6061420440674, 4.0, 0.0837559551000595, 2.39015078544617, 0.105483829975128, 58.2870330810547, 0.295967370271683, 0.70403265953064, 2.0, 0.683720886707306, -0.615779519081116, 1.46478617191315, 217.466110229492, 517.297729492188, 0.916244029998779, -0.0415410399436951, 0.0418726950883865, -452.452514648438, 1076.27185058594, 159.786224365234, -30.5228538513184, 30.7665424346924, -332.445739746094, -22.4270896911621, 61.5408477783203, 299.831604003906, 380.091644287109, 1528.72436523438
InChI%3D1S%2FC20H21NO4%2Fc1-22-17-6-5-13%2810-18%2817%2923-2%299-16-15-12-20%2825-4%2919%2824-3%2911-14%2815%297-8-21-16%2Fh5-8%2C10-12H%2C9H2%2C1-4H3, 625.29833984375, 0.183892130851746, 719.586120605469, 54.2645072937012, 31.9413471221924, 21.1818656921387, 1.0, 0.0956554263830185, 1.40876352787018, 0.056263156235218, 53.5106544494629, 0.200038820505142, 0.79996120929718, 0.0, 0.210558652877808, -0.376375615596771, 1.50513732433319, 138.314468383789, 553.123657226562, 0.90434455871582, -0.0341751463711262, 0.0443054921925068, -260.240447998047, 1040.70935058594, 95.6358947753906, -23.6299991607666, 30.6345081329346, -179.940170288086, -16.3386821746826, 66.1398086547852, 414.809204101562, 382.450775146484, 1300.94982910156
InChI%3D1S%2FC16H18N2O5S%2Fc1-16%282%2912%2815%2821%2922%2918-13%2820%2911%2814%2818%2924-16%2917-10%2819%298-23-9-6-4-3-5-7-9%2Fh3-7%2C11-12%2C14H%2C8H2%2C1-2H3%2C%28H%2C17%2C19%29%28H%2C21%2C22%29%2Ft11%3F%2C12-%2C14%2B%2Fm0%2Fs1, 421.264465332031, 0.139152958989143, 615.255737304688, 84.3953323364258, 29.0897254943848, 22.0720310211182, 6.0, 0.340093851089478, 4.68813228607178, 0.111703343689442, 49.272274017334, 0.393650859594345, 0.606349170207977, 2.0, 2.03749346733093, -0.980164110660553, 1.50976848602295, 251.295013427734, 387.075256347656, 0.659906148910522, -0.0780420750379562, 0.054162286221981, -625.707641601562, 963.791381835938, 160.41926574707, -49.8197441101074, 34.5755920410156, -399.433166503906, -31.8034420013428, 217.105804443359, 135.780258178711, 247.097351074219, 1589.4990234375
InChI%3D1S%2FC2H6O%2Fc1-2-3%2Fh3H%2C2H2%2C1H3, 235.969177246094, 0.904455125331879, 28.2901439666748, 28.6067314147949, 6.559241771698, 3.74038052558899, 1.0, 0.211869403719902, 32.2230758666992, 0.478992462158203, 8.32275772094727, 0.279175788164139, 0.720824182033539, 1.0, 13.3195419311523, -0.122227624058723, 0.315588355064392, 83.5862503051758, 215.817398071289, 0.788130581378937, -0.0538201928138733, 0.041725505143404, -36.5953979492188, 94.4883041381836, 25.026029586792, -16.1139621734619, 12.4927682876587, -10.9567956924438, -4.8245792388916, 63.4344749450684, 132.231155395508, 64.6165161132812, 131.083709716797
InChI%3D1S%2FC8H8Cl3N3O4S2%2Fc9-3-1-4-6%282-5%283%2919%2812%2C15%2916%2920%2817%2C18%2914-8%2813-4%297%2810%2911%2Fh1-2%2C7-8%2C13-14H%2C%28H2%2C12%2C15%2C16%29, 338.921966552734, 0.136691242456436, 176.706329345703, 84.8095092773438, 23.6176567077637, 11.1654367446899, 7.0, 0.383575081825256, 0.454925507307053, 0.124595455825329, 38.2623443603516, 0.701296031475067, 0.298703968524933, 3.0, 2.57194399833679, -1.37237691879272, 0.584538400173187, 385.585662841797, 164.233032226562, 0.616424918174744, -0.117315076291561, 0.0369348786771297, -754.558532714844, 321.390167236328, 212.002212524414, -64.5020217895508, 20.307487487793, -414.870391845703, -35.4644203186035, 210.896759033203, -221.352630615234, 90.2984008789062, 1075.94873046875
InChI%3D1S%2FC25H37NO4%2Fc27-20-23-18-22%2813-14-24%2823%2928%2925%2829%2919-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21%2Fh3-5%2C10-11%2C13-14%2C18%2C25-29H%2C1-2%2C6-9%2C12%2C15-17%2C19-20H2, 619.14892578125, 0.149526655673981, 1158.76293945312, 70.8745498657227, 43.024658203125, 29.2051582336426, 4.0, 0.177636802196503, 3.00639486312866, 0.0832980126142502, 72.9793395996094, 0.218177735805511, 0.781822264194489, 4.0, 2.30340337753296, -0.57047164440155, 2.04423904418945, 164.263824462891, 588.626098632812, 0.822363197803497, -0.0426142141222954, 0.0515224635601044, -429.502349853516, 1539.08679199219, 123.672569274902, -32.083812713623, 38.7907409667969, -323.367980957031, -24.1555767059326, 133.740951538086, 424.362274169922, 443.170623779297, 1968.58923339844
InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2%2Ft3-%2C4-%2C5-%2C6-%2Fm1%2Fs1, 287.781829833984, 0.212026298046112, 181.779586791992, 77.6084213256836, 15.6984844207764, 10.1294641494751, 4.0, 0.356539040803909, 6.39452600479126, 0.114851489663124, 27.8695163726807, 0.503844201564789, 0.496155798435211, 4.0, 1.50158333778381, -0.922870934009552, 0.908788442611694, 225.339553833008, 221.901000976562, 0.643460929393768, -0.122886039316654, 0.0506412163376808, -412.745300292969, 406.447021484375, 100.780982971191, -54.9596176147461, 22.6488056182861, -184.596435546875, -24.5801696777344, 159.458724975586, -3.43855500221252, 99.2431259155273, 819.192321777344
InChI%3D1S%2FC4H6N2S%2Fc1-6-3-2-5-4%286%297%2Fh2-3H%2C1H3%2C%28H%2C5%2C7%29, 291.339111328125, 0.40080863237381, 50.2165756225586, 28.3253860473633, 15.8520698547363, 3.89683294296265, 2.0, 0.0719589665532112, 6.43360996246338, 0.170866325497627, 18.8079299926758, 0.300283312797546, 0.699716687202454, 1.0, 2.55900120735168, -0.218671873211861, 0.509546637535095, 94.2676773071289, 219.661437988281, 0.928041040897369, -0.0506875216960907, 0.0395410880446434, -68.6474685668945, 159.961517333984, 29.5933685302734, -15.9122877120972, 12.4130983352661, -21.5504379272461, -4.99533033370972, 22.590015411377, 125.393760681152, 68.958122253418, 228.608978271484
InChI%3D1S%2FC12H14N4O4S%2Fc1-19-10-11%2814-7-15-12%2810%2920-2%2916-21%2817%2C18%299-5-3-8%2813%294-6-9%2Fh3-7H%2C13H2%2C1-2H3%2C%28H%2C14%2C15%2C16%29, 458.345184326172, 0.159322574734688, 539.781433105469, 73.2418594360352, 28.2528972625732, 20.4680938720703, 6.0, 0.261471211910248, 1.87391567230225, 0.114730134606361, 40.9631004333496, 0.346969336271286, 0.653030633926392, 2.0, 0.0692035853862762, -0.744603395462036, 1.40141725540161, 215.335861206055, 405.283386230469, 0.738528788089752, -0.0648735016584396, 0.0531406588852406, -462.115203857422, 869.746520996094, 133.641571044922, -40.2617454528809, 32.9801139831543, -286.797576904297, -24.9872131347656, 162.274063110352, 189.947525024414, 251.526672363281, 1331.86169433594
InChI%3D1S%2FC21H25NO%2Fc1-22-18-12-13-19%2822%2915-20%2814-18%2923-21%2816-8-4-2-5-9-16%2917-10-6-3-7-11-17%2Fh2-11%2C18-21H%2C12-15H2%2C1H3%2Ft18-%2C19-%2Fm1%2Fs1, 620.703918457031, 0.261601835489273, 411.788146972656, 32.0082893371582, 31.2261753082275, 14.3725900650024, 2.0, 0.00733854435384274, 0.0447007417678833, 0.0777756795287132, 55.5318260192871, 0.24462702870369, 0.755373001098633, 0.0, 0.0, -0.341075241565704, 1.05319118499756, 152.963470458984, 472.329162597656, 0.992661476135254, -0.0144298952072859, 0.0367593988776207, -213.271835327148, 658.552673339844, 95.6469345092773, -9.02290725708008, 22.9853820800781, -133.357315063477, -5.64195728302002, 4.58873796463013, 319.365692138672, 295.343933105469, 871.824523925781
InChI%3D1S%2FC42H30N6O12%2Fc49-37%2825-7-1-13-43-19-25%2955-31-32%2856-38%2850%2926-8-2-14-44-20-26%2934%2858-40%2852%2928-10-4-16-46-22-28%2936%2860-42%2854%2930-12-6-18-48-24-30%2935%2859-41%2853%2929-11-5-17-47-23-29%2933%2831%2957-39%2851%2927-9-3-15-45-21-27%2Fh1-24%2C31-36H%2Ft31-%2C32-%2C33%3F%2C34%3F%2C35-%2C36%2B%2Fm0%2Fs1, 891.156188964844, 0.0551732853055, 4811.45068359375, 130.718048095703, 57.9602088928223, 60.1818466186523, 18.0, 0.245959594845772, 0.0471381768584251, 0.0537834763526917, 110.147789001465, 0.372329890727997, 0.627670109272003, 0.0, 0.0304455198347569, -2.04340314865112, 3.44474935531616, 440.034881591797, 741.806518554688, 0.754040420055389, -0.0675183162093163, 0.0430870838463306, -2414.978515625, 4071.1474609375, 520.051452636719, -79.7959442138672, 50.9221000671387, -2854.12158203125, -94.30615234375, 290.685241699219, 301.771667480469, 876.697692871094, 6486.1259765625
InChI%3D1S%2FC11H15ClO2%2Fc1-10%282%2C13%2911%283%2C14%298-4-6-9%2812%297-5-8%2Fh4-7%2C13-14H%2C1-3H3, 349.435363769531, 0.324896603822708, 124.91219329834, 39.2571907043457, 16.8181056976318, 6.028244972229, 2.0, 0.15156888961792, 4.32100486755371, 0.177450403571129, 33.1458930969238, 0.381049424409866, 0.618950545787811, 2.0, 1.57022655010223, -0.453345865011215, 0.736383974552155, 156.939254760742, 254.921356201172, 0.84843111038208, -0.0597789064049721, 0.0355377867817879, -186.715316772461, 303.287567138672, 64.637092590332, -24.6205768585205, 14.6366138458252, -76.9006805419922, -10.1402454376221, 62.4252548217773, 97.9821090698242, 104.992065429688, 490.002868652344
InChI%3D1S%2FC43H75NO16%2Fc1-15-29-43%2811%2C52%2936%2848%2924%285%2933%2847%2922%283%2920-41%289%2C51%2938%2825%286%2934%2826%287%2939%2850%2957-29%2959-32-21-42%2810%2C53-14%2937%2849%2927%288%2956-32%2960-40-35%2828%2844%2812%2913%2919-23%284%2955-40%2958-31%2846%2918-17-30%2845%2954-16-2%2Fh22-29%2C32%2C34-38%2C40%2C48-49%2C51-52H%2C15-21H2%2C1-14H3%2Ft22-%2C23-%2C24%2B%2C25%2B%2C26-%2C27%2B%2C28%2B%2C29-%2C32%2B%2C34%2B%2C35%3F%2C36-%2C37%2B%2C38-%2C40%2B%2C41-%2C42-%2C43-%2Fm1%2Fs1, 967.978576660156, 0.0627187564969063, 6302.16064453125, 88.315673828125, 103.130523681641, 39.8817520141602, 17.0, 0.151722580194473, 1.15385866165161, 0.0430347882211208, 139.621475219727, 0.219717308878899, 0.78028267621994, 4.0, 0.056842215359211, -1.36284363269806, 4.83987092971802, 250.721801757812, 890.389099121094, 0.848277390003204, -0.0467664785683155, 0.0306279920041561, -1555.15576171875, 5522.8291015625, 286.101379394531, -53.3657379150391, 34.9499359130859, -1774.60510253906, -60.8962249755859, 173.132293701172, 639.667297363281, 1016.03265380859, 7077.98486328125
InChI%3D1S%2FC10H13NO2%2Fc1-3-13-10-6-4-9%285-7-10%2911-8%282%2912%2Fh4-7H%2C3H2%2C1-2H3%2C%28H%2C11%2C12%29, 354.466491699219, 0.319197446107864, 147.03125, 35.5652275085449, 17.4476909637451, 6.68970584869385, 2.0, 0.16289909183979, 9.89942455291748, 0.200870364904404, 28.9723091125488, 0.24827153980732, 0.751728475093842, 1.0, 2.31514883041382, -0.270820081233978, 0.820002019405365, 105.129432678223, 318.31591796875, 0.837100923061371, -0.0466812364757061, 0.0373088866472244, -114.677505493164, 347.226043701172, 44.5165672302246, -19.7669525146484, 15.7982740402222, -48.5596580505371, -8.37022399902344, 68.9788589477539, 213.186492919922, 134.789398193359, 461.903564453125
InChI%3D1S%2FC13H19NO4S%2Fc1-3-9-14%2810-4-2%2919%2817%2C18%2912-7-5-11%286-8-12%2913%2815%2916%2Fh5-8H%2C3-4%2C9-10H2%2C1-2H3%2C%28H%2C15%2C16%29, 413.999938964844, 0.206293284893036, 336.11376953125, 56.740909576416, 30.1849327087402, 11.379412651062, 5.0, 0.284845799207687, 5.62237358093262, 0.182953238487244, 42.7570686340332, 0.368586510419846, 0.631413519382477, 1.0, 1.61677074432373, -0.585478186607361, 1.00296354293823, 213.373260498047, 365.522766113281, 0.715154230594635, -0.0640595480799675, 0.0339561700820923, -338.930999755859, 580.611633300781, 123.520935058594, -37.0838203430176, 19.6570911407471, -196.205810546875, -21.4676761627197, 164.896102905273, 152.149505615234, 211.599685668945, 919.542602539062
InChI%3D1S%2FC16H13N3O3%2Fc1-18-14-8-7-12%2819%2821%2922%299-13%2814%2916%2817-10-15%2818%2920%2911-5-3-2-4-6-11%2Fh2-9H%2C10H2%2C1H3, 497.101989746094, 0.198185205459595, 229.198318481445, 50.837947845459, 19.7256908416748, 9.96726894378662, 3.0, 0.11032023280859, 8.00331878662109, 0.162813007831573, 42.534309387207, 0.476381301879883, 0.523618698120117, 0.0, 0.737315952777863, -0.667924523353577, 0.734155118465424, 266.174530029297, 292.568084716797, 0.889679789543152, -0.0590597502887249, 0.031926590949297, -373.197906494141, 410.203735351562, 148.723052978516, -32.9991989135742, 17.8387470245361, -208.521560668945, -18.4380588531494, 61.6406173706055, 26.3935432434082, 163.470260620117, 783.401611328125
InChI%3D1S%2FC16H14F3N3O2S%2Fc1-10-13%2820-7-6-14%2810%2924-9-16%2817%2C18%2919%298-25%2823%2915-21-11-4-2-3-5-12%2811%2922-15%2Fh2-7H%2C8-9H2%2C1H3%2C%28H%2C21%2C22%29, 566.997924804688, 0.157687574625015, 499.279327392578, 61.5527229309082, 30.0343112945557, 14.4768199920654, 4.0, 0.0915388986468315, 0.345788776874542, 0.193374991416931, 48.3036880493164, 0.398631632328033, 0.601368367671967, 2.0, 0.0, -0.849619448184967, 1.28172039985657, 248.798004150391, 375.332122802734, 0.908461093902588, -0.0614575818181038, 0.0371640361845493, -530.273071289062, 799.960266113281, 155.282333374023, -38.3575286865234, 23.1951961517334, -330.959411621094, -23.9400901794434, 57.1321868896484, 126.534126281738, 234.256088256836, 1330.2333984375
InChI%3D1S%2FC24H30N2O2S%2Fc1-18%2828%2920-7-8-24-22%2817-20%2926%2821-5-2-3-6-23%2821%2929-24%2913-4-12-25-14-9-19%2810-15-25%2911-16-27%2Fh2-3%2C5-8%2C17%2C19%2C27H%2C4%2C9-16H2%2C1H3, 652.069641113281, 0.216396108269691, 726.895690917969, 58.7421913146973, 39.9942092895508, 20.8319721221924, 4.0, 0.129026234149933, 5.49097967147827, 0.114680923521519, 68.9477920532227, 0.291398406028748, 0.708601593971252, 1.0, 3.18897986412048, -0.533309519290924, 1.29686343669891, 218.160491943359, 530.506896972656, 0.870973765850067, -0.0412957593798637, 0.0371665731072426, -399.271423339844, 970.919372558594, 163.329650878906, -30.9167900085449, 27.8254013061523, -298.921508789062, -23.1463928222656, 96.5977401733398, 312.346405029297, 397.173217773438, 1370.19079589844
InChI%3D1S%2FC10H12N4O5S.Na%2Fc1-14-7-4-8%2815%296%2812-13-10%2811%2916%292-5%287%293-9%2814%2920%2817%2C18%2919%3B%2Fh2%2C4%2C9H%2C3H2%2C1H3%2C%28H3%2C11%2C13%2C16%29%28H%2C17%2C18%2C19%29%3B%2Fq%3B%2B1%2Fp-1%2Fb12-6%2B%3B, , , , , 23.0572776794434, , 9.0, , , , 59.8447227478027, , , 3.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC42H38O20%2Fc43-11-23-31%2847%2935%2851%2937%2853%2941%2861-23%2959-21-5-1-3-15-25%2817-7-13%2839%2855%2956%299-19%2845%2927%2817%2933%2849%2929%2815%2921%2926-16-4-2-6-22%2860-42-38%2854%2936%2852%2932%2848%2924%2812-44%2962-42%2930%2816%2934%2850%2928-18%2826%298-14%2840%2857%2958%2910-20%2828%2946%2Fh1-10%2C23-26%2C31-32%2C35-38%2C41-48%2C51-54H%2C11-12H2%2C%28H%2C55%2C56%29%28H%2C57%2C58%29%2Ft23-%2C24%3F%2C25-%2C26-%2C31-%2C32-%2C35%2B%2C36%2B%2C37-%2C38-%2C41%3F%2C42-%2Fm1%2Fs1, , , , , 53.0378646850586, , 16.0, , , , 115.298133850098, , , 12.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC34H28N6O14S4.4Na%2Fc1-15-11-17%283-7-21%2815%2937-39-23-9-5-19-25%2855%2843%2C44%2945%2913-27%2857%2849%2C50%2951%2931%2835%2929%2819%2933%2823%2941%2918-4-8-22%2816%282%2912-18%2938-40-24-10-6-20-26%2856%2846%2C47%2948%2914-28%2858%2852%2C53%2954%2932%2836%2930%2820%2934%2824%2942%3B%3B%3B%3B%2Fh3-14%2C41-42H%2C35-36H2%2C1-2H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29%28H%2C49%2C50%2C51%29%28H%2C52%2C53%2C54%29%3B%3B%3B%3B%2Fq%3B4%2A%2B1%2Fp-4%2Fb39-37%2B%2C40-38%2B%3B%3B%3B%3B, , , , , 57.29296875, , 18.0, , , , 199.671035766602, , , 4.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC19H29IO2%2Fc1-3-22-19%2821%2914-9-7-5-4-6-8-11-16%282%2917-12-10-13-18%2820%2915-17%2Fh10%2C12-13%2C15-16H%2C3-9%2C11%2C14H2%2C1-2H3, 673.487976074219, 0.232991650700569, 525.837219238281, 39.0521621704102, 38.1670036315918, 14.3795623779297, 2.0, 0.0709738954901695, 1.62565767765045, 0.192829549312592, 59.7309951782227, 0.262013792991638, 0.737986207008362, 0.0, 1.08549702167511, -0.355241239070892, 1.00056982040405, 189.944229125977, 534.995544433594, 0.929026126861572, -0.0265079066157341, 0.0273616183549166, -257.528503417969, 725.352905273438, 137.698135375977, -19.2166366577148, 19.8355255126953, -186.692657470703, -13.9309043884277, 51.4518013000488, 345.051330566406, 387.839569091797, 982.881408691406
InChI%3D1S%2FC24H29NO4%2Fc1-5-26-21-10-9-17%2814-22%2821%2927-6-2%2913-20-19-16-24%2829-8-4%2923%2828-7-3%2915-18%2819%2911-12-25-20%2Fh9-12%2C14-16H%2C5-8%2C13H2%2C1-4H3, 719.392578125, 0.168667078018188, 962.067810058594, 45.5892677307129, 40.6870040893555, 20.6913509368896, 1.0, 0.0633352920413017, 1.40740990638733, 0.0522322990000248, 65.8849945068359, 0.198091298341751, 0.801908671855927, 0.0, 0.195473611354828, -0.402886390686035, 1.63095557689667, 152.141311645508, 615.89501953125, 0.936664700508118, -0.0242809858173132, 0.035077229142189, -309.431396484375, 1252.63317871094, 116.850067138672, -18.6486797332764, 26.9405860900879, -237.654571533203, -14.3228635787964, 48.6438064575195, 463.753723144531, 473.02978515625, 1562.06457519531
InChI%3D1S%2FC23H31NO2%2Fc1-6-22%2826-19%283%2925%2923%2817-18%282%2924%284%295%2C20-13-9-7-10-14-20%2921-15-11-8-12-16-21%2Fh7-16%2C18%2C22H%2C6%2C17H2%2C1-5H3, 661.07421875, 0.1786098331213, 636.828979492188, 40.0925331115723, 38.7434158325195, 16.0456962585449, 3.0, 0.0532985664904118, 0.0, 0.148414939641953, 63.8545837402344, 0.25051349401474, 0.74948650598526, 0.0, 0.140023499727249, -0.436531573534012, 1.30601572990417, 174.931625366211, 523.360595703125, 0.946701407432556, -0.0245084334164858, 0.0329066887497902, -304.826599121094, 911.980590820312, 122.153388977051, -17.1140480041504, 22.9784851074219, -212.858047485352, -11.9506063461304, 37.2179718017578, 348.428985595703, 365.458648681641, 1216.80725097656
InChI%3D1S%2FC24H28N2O5%2Fc1-2-31-24%2830%2920%2814-12-17-8-4-3-5-9-17%2925-19-15-13-18-10-6-7-11-21%2818%2926%2823%2819%2929%2916-22%2827%2928%2Fh3-11%2C19-20%2C25H%2C2%2C12-16H2%2C1H3%2C%28H%2C27%2C28%29%2Ft19-%2C20-%2Fm0%2Fs1, 539.415283203125, 0.122757613658905, 756.341003417969, 50.5362777709961, 38.039794921875, 13.8078155517578, 7.0, 0.143137499690056, 1.20961511135101, 0.103511787950993, 67.1202011108398, 0.291130721569061, 0.708869278430939, 2.0, 0.0, -0.783818185329437, 1.90850579738617, 183.273681640625, 446.250030517578, 0.856862485408783, -0.0454351864755154, 0.0348418168723583, -493.43212890625, 1201.44958496094, 115.375129699707, -28.6025276184082, 21.9337501525879, -310.627227783203, -18.0059680938721, 90.1084442138672, 262.976318359375, 280.924957275391, 1694.88171386719
InChI%3D1S%2FC12H9N3O%2Fc1-8-11%289-2-4-14-5-3-9%296-10%287-13%2912%2816%2915-8%2Fh2-6H%2C1H3%2C%28H%2C15%2C16%29, 296.667205810547, 0.27994042634964, 162.107391357422, 59.8150253295898, 13.1388626098633, 9.67744255065918, 3.0, 0.347784548997879, 9.20810508728027, 0.178780302405357, 31.2231369018555, 0.361830294132233, 0.638169705867767, 1.0, 3.85611176490784, -0.444236934185028, 0.783512473106384, 164.582397460938, 290.278350830078, 0.652215421199799, -0.0847279354929924, 0.0467739105224609, -202.065933227539, 356.389068603516, 74.8620758056641, -38.5394096374512, 21.2756156921387, -91.911865234375, -17.530065536499, 158.193542480469, 125.695945739746, 132.036224365234, 558.455017089844
InChI%3D1S%2FC19H23NO3%2Fc1-14%2819%2822%2915-7-4-3-5-8-15%2920-12-11-18%2821%2916-9-6-10-17%2813-16%2923-2%2Fh3-10%2C13-14%2C19-20%2C22H%2C11-12H2%2C1-2H3%2Ft14-%2C19-%2Fm0%2Fs1, 576.927612304688, 0.207141682505608, 581.212829589844, 62.4054946899414, 28.6777610778809, 19.7450351715088, 3.0, 0.137375146150589, 4.76062202453613, 0.11299829185009, 52.2822380065918, 0.303643971681595, 0.696355998516083, 2.0, 1.40736126899719, -0.566591143608093, 1.29938089847565, 203.078536987305, 465.726226806641, 0.862624824047089, -0.0491662546992302, 0.0441427305340767, -378.938873291016, 869.032104492188, 135.819885253906, -32.882625579834, 29.5228691101074, -253.436126708984, -21.9920558929443, 91.8771514892578, 262.647674560547, 311.479919433594, 1247.97094726562
InChI%3D1S%2FC18H23NO3%2Fc1-13%2812-22-17-6-4-3-5-7-17%2919-14%282%2918%2821%2915-8-10-16%2820%2911-9-15%2Fh3-11%2C13-14%2C18-21H%2C12H2%2C1-2H3, 553.043273925781, 0.200743079185486, 604.796691894531, 63.3287467956543, 27.7197608947754, 22.2502708435059, 2.0, 0.175708755850792, 4.6878867149353, 0.113194793462753, 50.5222396850586, 0.301688760519028, 0.698311269283295, 3.0, 4.35963916778564, -0.580447018146515, 1.34354591369629, 202.41259765625, 468.519287109375, 0.824291229248047, -0.044960618019104, 0.04942861571908, -389.4404296875, 901.427795410156, 135.805068969727, -30.1655120849609, 33.1632347106934, -261.287994384766, -20.2390041351318, 117.888610839844, 266.106689453125, 314.344543457031, 1290.86828613281
InChI%3D1S%2FC14H20N2O2%2Fc1-10%282%2916-8-11%2817%299-18-14-5-3-4-13-12%2814%296-7-15-13%2Fh3-7%2C10-11%2C15-17H%2C8-9H2%2C1-2H3, 414.580810546875, 0.246985211968422, 305.927307128906, 43.3304977416992, 27.2865543365479, 10.5490159988403, 3.0, 0.15994693338871, 6.09835529327393, 0.133580774068832, 43.1134452819824, 0.20211735367775, 0.797882616519928, 3.0, 2.77777552604675, -0.318183720111847, 1.25606858730316, 99.7484283447266, 393.768951416016, 0.840053081512451, -0.0444874539971352, 0.0433118790388107, -157.029190063477, 619.891662597656, 49.2275848388672, -21.9553337097168, 21.3751659393311, -77.4966354370117, -10.8353385925293, 78.9365921020508, 294.020538330078, 194.331832885742, 776.9208984375
InChI%3D1S%2FC24H20I6N4O8%2Fc1-31-21%2837%299-13%2825%2911%2823%2839%2940%2917%2829%2919%2815%289%2927%2933-7%2835%295-3-4-6-8%2836%2934-20-16%2828%2910%2822%2838%2932-2%2914%2826%2912%2818%2820%2930%2924%2841%2942%2Fh3-6H2%2C1-2H3%2C%28H%2C31%2C37%29%28H%2C32%2C38%29%28H%2C33%2C35%29%28H%2C34%2C36%29%28H%2C39%2C40%29%28H%2C41%2C42%29, 577.668884277344, 0.0897446423768997, 1315.98168945312, 128.933242797852, 50.6001396179199, 38.2082481384277, 12.0, 0.392667919397354, 1.61783754825592, 0.0755095928907394, 98.4918594360352, 0.624854922294617, 0.375145077705383, 6.0, 0.0, -2.42283725738525, 1.45460247993469, 594.335876464844, 356.822326660156, 0.607332110404968, -0.0933209806680679, 0.0422329679131508, -2304.50146484375, 1383.55700683594, 565.307434082031, -88.7630157470703, 40.1702346801758, -2191.94555664062, -84.4276657104492, 373.489288330078, -237.513549804688, 339.394470214844, 3688.05859375
InChI%3D1S%2FC19H19N%2Fc1-20-12-11-16-15-9-5-6-10-17%2815%2919%2818%2816%2913-20%2914-7-3-2-4-8-14%2Fh2-10%2C19H%2C11-13H2%2C1H3, 565.177490234375, 0.346159845590591, 235.455505371094, 31.7913780212402, 19.4713115692139, 12.6219339370728, 0.0, 0.00342759187333286, 0.672886431217194, 0.0793065950274467, 45.2086868286133, 0.289011210203171, 0.710988819599152, 0.0, 0.943880259990692, -0.297583490610123, 0.732077240943909, 163.904418945312, 403.216918945312, 0.996572434902191, -0.0168133918195963, 0.0392440631985664, -168.765930175781, 415.176605224609, 92.9536895751953, -9.53523254394531, 22.2561454772949, -95.7107620239258, -5.40763378143311, 1.94386041164398, 239.312484741211, 228.672897338867, 583.942565917969
InChI%3D1S%2FC11H14N4O4%2Fc1-13-9-8%2810%2816%2914%282%2911%2813%2917%2915%286-12-9%295-7-18-3-4-19-7%2Fh6-7H%2C3-5H2%2C1-2H3, 374.023193359375, 0.159605607390404, 380.534332275391, 47.6926116943359, 32.0257263183594, 10.1329774856567, 8.0, 0.201966807246208, 2.30905628204346, 0.13030332326889, 38.9702758789062, 0.206888660788536, 0.793111324310303, 1.0, 0.413884252309799, -0.451898813247681, 1.73236203193665, 96.96484375, 371.716430664062, 0.798033177852631, -0.0556293204426765, 0.0461298376321793, -211.796508789062, 811.925659179688, 45.4456024169922, -26.0724201202393, 21.620189666748, -99.2650527954102, -12.2196550369263, 94.6580581665039, 274.751586914062, 174.216522216797, 1023.72216796875
InChI%3D1S%2FC23H20N2O3S%2Fc26-22-21%2816-17-29%2828%2920-14-8-3-9-15-20%2923%2827%2925%2819-12-6-2-7-13-19%2924%2822%2918-10-4-1-5-11-18%2Fh1-15%2C21H%2C16-17H2, 613.91650390625, 0.145452201366425, 653.968200683594, 63.6973571777344, 30.7981395721436, 23.672082901001, 5.0, 0.149673879146576, 1.78533709049225, 0.122012920677662, 61.3218612670898, 0.343967914581299, 0.656032085418701, 0.0, 1.23555970191956, -0.657812178134918, 1.25461077690125, 248.337173461914, 473.640533447266, 0.850326120853424, -0.0428122989833355, 0.0454139076173306, -474.925720214844, 905.801025390625, 179.293914794922, -30.9095268249512, 32.7878303527832, -342.885803222656, -22.315990447998, 108.061210632324, 225.303359985352, 341.957916259766, 1380.72680664062
InChI%3D1S%2FC3H6O3%2Fc1-2%284%293%285%296%2Fh2%2C4H%2C1H3%2C%28H%2C5%2C6%29, 141.818099975586, 0.380808591842651, 47.220157623291, 48.6255226135254, 7.51724195480347, 4.26970386505127, 3.0, 0.512397289276123, 13.1115999221802, 0.286237567663193, 11.6867580413818, 0.444273740053177, 0.555726230144501, 2.0, 1.45828914642334, -0.446258068084717, 0.558208346366882, 129.215972900391, 161.63166809082, 0.487602740526199, -0.116711683571339, 0.0504738725721836, -129.793106079102, 162.353576660156, 37.582160949707, -33.9453163146973, 14.6802072525024, -37.7500190734863, -9.87291526794434, 149.029541015625, 32.415699005127, 47.0101890563965, 292.146697998047
InChI%3D1S%2FC19H37N5O7%2Fc1-19%2827%297-28-18%2813%2826%2916%2819%2924-2%2931-15-11%2823%295-10%2822%2914%2812%2815%2925%2930-17-9%2821%294-3-8%286-20%2929-17%2Fh3%2C9-18%2C24-27H%2C4-7%2C20-23H2%2C1-2H3%2Ft9%3F%2C10-%2C11%2B%2C12-%2C13%2B%2C14%3F%2C15%3F%2C16%2B%2C17%3F%2C18%3F%2C19-%2Fm0%2Fs1, 468.596008300781, 0.0910995677113533, 1468.09985351562, 102.222450256348, 46.1326599121094, 27.4344177246094, 12.0, 0.322894603013992, 1.97175335884094, 0.0495880246162415, 69.225341796875, 0.278550952672958, 0.721449017524719, 8.0, 0.296186923980713, -1.18350470066071, 3.06528615951538, 192.773330688477, 499.284362792969, 0.67710542678833, -0.0904269143939018, 0.0572810769081116, -819.053527832031, 2121.35473632812, 133.410263061523, -62.580638885498, 39.6418075561523, -566.832275390625, -43.3094100952148, 223.461685180664, 306.511016845703, 345.533569335938, 2940.40844726562
InChI%3D1S%2FC21H29FO5%2Fc1-18-7-5-13%2824%299-12%2818%293-4-15-14-6-8-20%2827%2C17%2826%2911-23%2919%2814%2C2%2910-16%2825%2921%2815%2C18%2922%2Fh9%2C14-16%2C23%2C25%2C27H%2C3-8%2C10-11H2%2C1-2H3%2Ft14%3F%2C15-%2C16-%2C18-%2C19-%2C20-%2C21%3F%2Fm0%2Fs1, 371.187652587891, 0.163478001952171, 524.763732910156, 70.4032592773438, 34.8220024108887, 12.6060771942139, 5.0, 0.339628338813782, 3.26362299919128, 0.0887159332633018, 60.8639984130859, 0.302807450294495, 0.697192549705505, 3.0, 0.926336884498596, -0.721385538578033, 1.6609388589859, 170.204727172852, 391.88427734375, 0.660371661186218, -0.0853531584143639, 0.0398997142910957, -405.482879638672, 933.595458984375, 95.6702041625977, -47.9760704040527, 22.4271907806396, -227.917465209961, -26.9668216705322, 190.901351928711, 221.679534912109, 220.273834228516, 1339.07836914062
InChI%3D1S%2FC11H8O2%2Fc1-7-6-10%2812%298-4-2-3-5-9%288%2911%287%2913%2Fh2-6H%2C1H3, 286.367858886719, 0.342278242111206, 65.413818359375, 36.7027168273926, 10.6616563796997, 4.31598663330078, 2.0, 0.206323057413101, 14.1049156188965, 0.224318832159042, 26.2983436584473, 0.404439687728882, 0.595560312271118, 0.0, 1.43912303447723, -0.341221630573273, 0.502468109130859, 145.926544189453, 214.885070800781, 0.793676972389221, -0.0685699433088303, 0.0331527143716812, -123.116722106934, 181.296325683594, 52.6519889831543, -24.7408313751221, 11.9618835449219, -44.4219436645508, -8.92677974700928, 74.4437484741211, 68.9585342407227, 77.5330276489258, 304.413055419922
InChI%3D1S%2FC20H10Br4O10S2.2Na%2Fc21-15-13-14%2816%2822%2918%2824%2917%2815%2923%2920%2834-19%2813%2927%2C7-1-3-9%2825%2911%285-7%2935%2828%2C29%2930%298-2-4-10%2826%2912%286-8%2936%2831%2C32%2933%3B%3B%2Fh1-6%2C25-26H%2C%28H%2C28%2C29%2C30%29%28H%2C31%2C32%2C33%29%3B%3B%2Fq%3B2%2A%2B1%2Fp-2, , , , , 31.6476554870605, , 8.0, , , , 113.754341125488, , , 2.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC21H28O2%2Fc1-13%2822%2917-6-7-18-16-5-4-14-12-15%2823%298-10-20%2814%2C2%2919%2816%299-11-21%2817%2C18%293%2Fh4-5%2C12%2C16-19H%2C6-11H2%2C1-3H3%2Ft16%3F%2C17-%2C18%2B%2C19-%2C20%3F%2C21-%2Fm1%2Fs1, 510.556182861328, 0.244382321834564, 311.408416748047, 43.0380516052246, 32.5257949829102, 8.97319507598877, 2.0, 0.138825193047523, 8.37255668640137, 0.127216950058937, 57.234203338623, 0.276213437318802, 0.723786592483521, 0.0, 0.528105795383453, -0.33811166882515, 0.885984003543854, 163.755920410156, 429.104187011719, 0.861174821853638, -0.0470644198358059, 0.025529520586133, -200.452926635742, 525.264587402344, 97.084358215332, -27.9026165008545, 15.1354341506958, -118.840538024902, -16.5423488616943, 82.3039169311523, 265.348266601562, 254.39875793457, 725.717468261719
InChI%3D1S%2FC20H24N2OS%2Fc1-4-22%285-2%2913-12-21-16-11-10-14%283%2920-18%2816%2919%2823%2915-8-6-7-9-17%2815%2924-20%2Fh6-11%2C21H%2C4-5%2C12-13H2%2C1-3H3, 607.640258789062, 0.205376088619232, 429.174377441406, 33.8086471557617, 32.1149673461914, 12.4502544403076, 3.0, 0.0312671698629856, 0.864981949329376, 0.133635386824608, 57.1050338745117, 0.258500248193741, 0.741499722003937, 1.0, 0.605181992053986, -0.380275815725327, 1.09080910682678, 162.144973754883, 465.107696533203, 0.968732833862305, -0.0222554355859756, 0.031644131988287, -238.529022216797, 684.212890625, 101.705863952637, -13.9597806930542, 19.8488674163818, -149.617965698242, -8.75630950927734, 19.6124153137207, 302.962707519531, 291.740020751953, 922.741943359375
InChI%3D1S%2FC16H21N3%2Fc1-18%282%2912-13-19%2816-10-6-7-11-17-16%2914-15-8-4-3-5-9-15%2Fh3-11H%2C12-14H2%2C1-2H3, 589.745849609375, 0.238185152411461, 362.39453125, 35.0923805236816, 28.2373466491699, 14.3714847564697, 3.0, 0.0323302820324898, 2.84814357757568, 0.0843123123049736, 45.4626541137695, 0.244568198919296, 0.755431771278381, 0.0, 0.0318181030452251, -0.315871804952621, 0.975677132606506, 149.051986694336, 460.397552490234, 0.967669725418091, -0.0188880115747452, 0.038692444562912, -192.507934570312, 594.6259765625, 90.8396606445312, -11.5112895965576, 23.581090927124, -117.323867797852, -7.01555013656616, 19.7036762237549, 311.345581054688, 280.589080810547, 787.133911132812
InChI%3D1S%2FC24H27NO5S%2Fc1-13-14%282%2921-18%2815%283%2920%2813%2926%299-10-24%284%2C30-21%2912-29-17-7-5-16%286-8-17%2911-19-22%2827%2925-23%2828%2931-19%2Fh5-8%2C19%2C26H%2C9-12H2%2C1-4H3%2C%28H%2C25%2C27%2C28%29, 522.725402832031, 0.153381928801537, 680.517395019531, 65.3077545166016, 37.9065895080566, 19.8484954833984, 3.0, 0.214239791035652, 0.550386011600494, 0.131128638982773, 68.2534103393555, 0.344547361135483, 0.655452609062195, 2.0, 4.93621110916138, -0.808313190937042, 1.5377014875412, 229.209442138672, 436.03857421875, 0.785760223865509, -0.0533207468688488, 0.0448497906327248, -537.728759765625, 1022.95288085938, 152.48112487793, -35.4715194702148, 29.8362331390381, -357.722961425781, -23.5973587036133, 142.522598266602, 206.829116821289, 290.073791503906, 1560.681640625
InChI%3D1S%2FC7H16N2O2.ClH%2Fc1-6%2811-7%288%2910%295-9%282%2C3%294%3B%2Fh6H%2C5H2%2C1-4H3%2C%28H-%2C8%2C10%29%3B1H, , , , , 24.518518447876, , 3.0, , , , 29.6394805908203, , , 1.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC16H23NO2%2Fc1-3-19-15%2818%2916%2814-8-5-4-6-9-14%2910-7-12-17%282%2913-11-16%2Fh4-6%2C8-9H%2C3%2C7%2C10-13H2%2C1-2H3, 552.966552734375, 0.230424761772156, 378.009155273438, 37.4806098937988, 29.9977607727051, 11.9353332519531, 3.0, 0.0805140137672424, 1.48306524753571, 0.198951900005341, 46.2002372741699, 0.235930502414703, 0.764069497585297, 0.0, 0.3003249168396, -0.322734981775284, 1.04518902301788, 141.885437011719, 459.501159667969, 0.919485986232758, -0.0293226577341557, 0.0330009981989861, -194.088500976562, 628.562683105469, 85.3280029296875, -17.6342544555664, 19.8463573455811, -116.722221374512, -10.6050033569336, 48.420051574707, 317.61572265625, 276.337829589844, 822.651184082031
InChI%3D1S%2FC16H11ClN4%2Fc17-12-6-7-14-13%288-12%2916%2811-4-2-1-3-5-11%2918-9-15-20-19-10-21%2814%2915%2Fh1-8%2C10H%2C9H2, 585.318359375, 0.217387974262238, 293.296112060547, 54.7364387512207, 18.158483505249, 15.3332872390747, 3.0, 0.028689643368125, 0.691481292247772, 0.110714800655842, 42.7415161132812, 0.42253115773201, 0.577468872070312, 0.0, 1.04106748104095, -0.590973794460297, 0.807677626609802, 254.620193481445, 347.986724853516, 0.971310377120972, -0.0486079938709736, 0.0422247461974621, -356.124908447266, 486.712127685547, 153.435897827148, -29.2915153503418, 25.4449234008789, -214.603332519531, -17.6512699127197, 17.2885761260986, 93.3665313720703, 209.699203491211, 842.837036132812
InChI%3D1S%2FC33H30N4O2%2Fc1-4-9-30-35-31-21%282%2918-24%2832-34-27-12-7-8-13-28%2827%2936%2832%293%2919-29%2831%2937%2830%2920-22-14-16-23%2817-15-22%2925-10-5-6-11-26%2825%2933%2838%2939%2Fh5-8%2C10-19H%2C4%2C9%2C20H2%2C1-3H3%2C%28H%2C38%2C39%29, , , , , 40.3542098999023, , 6.0, , , , 84.0877914428711, , , 1.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC10H15NO%2Fc1-8%2811-2%2910%2812%299-6-4-3-5-7-9%2Fh3-8%2C10-12H%2C1-2H3%2Ft8-%2C10%2B%2Fm0%2Fs1, 349.137908935547, 0.358038306236267, 121.494873046875, 31.2408542633057, 17.05810546875, 6.69292974472046, 2.0, 0.102256767451763, 8.05525398254395, 0.195292308926582, 29.5038948059082, 0.255348145961761, 0.744651854038239, 2.0, 2.4063880443573, -0.275453060865402, 0.803282260894775, 99.3064804077148, 289.599731445312, 0.897743225097656, -0.0360786989331245, 0.0442513488233089, -107.125411987305, 312.401458740234, 38.620906829834, -14.0312309265137, 17.209623336792, -41.6617393493652, -5.45683288574219, 39.7682914733887, 190.293258666992, 112.627136230469, 419.526885986328
InChI%3D1S%2FC22H24ClN3OS2.ClH%2Fc23-16-6-7-20-18%2814-16%2926%2817-4-1-2-5-19%2817%2929-20%2911-3-10-25-12-8-22%289-13-25%2924-21%2827%2915-28-22%3B%2Fh1-2%2C4-7%2C14H%2C3%2C8-13%2C15H2%2C%28H%2C24%2C27%29%3B1H, , , , , 38.0101737976074, , 4.0, , , , 69.6518249511719, , , 1.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC14H22N2O3%2Fc1-10%282%2916-8-12%2817%299-19-13-5-3-11%284-6-13%297-14%2815%2918%2Fh3-6%2C10%2C12%2C16-17H%2C7-9H2%2C1-2H3%2C%28H2%2C15%2C18%29, 460.92041015625, 0.1956497579813, 502.547790527344, 66.7689208984375, 26.6265544891357, 17.14794921875, 4.0, 0.22564622759819, 6.13464307785034, 0.110257610678673, 43.9154472351074, 0.286262720823288, 0.713737308979034, 4.0, 2.48058938980103, -0.568893194198608, 1.41841840744019, 170.392822265625, 424.839508056641, 0.774353802204132, -0.0637735724449158, 0.048399306833744, -338.623626708984, 844.288452148438, 101.423316955566, -37.960090637207, 28.8088321685791, -201.55973815918, -22.5950736999512, 134.311935424805, 254.446685791016, 252.878204345703, 1182.912109375
InChI%3D1S%2FC14H23N3O10%2Fc18-10%2819%295-15%281-3-16%286-11%2820%2921%297-12%2822%2923%292-4-17%288-13%2824%2925%299-14%2826%2927%2Fh1-9H2%2C%28H%2C18%2C19%29%28H%2C20%2C21%29%28H%2C22%2C23%29%28H%2C24%2C25%29%28H%2C26%2C27%29, 210.340133666992, 0.0862346291542053, 761.851379394531, 133.386215209961, 35.8737602233887, 22.0614223480225, 13.0, 0.67306649684906, 2.20536613464355, 0.0712548494338989, 51.2962379455566, 0.519799470901489, 0.480200499296188, 5.0, 0.347334682941437, -1.9923152923584, 1.84053826332092, 334.424865722656, 308.947937011719, 0.32693350315094, -0.154025703668594, 0.0532976575195789, -1281.80151367188, 1184.15222167969, 215.159866333008, -99.095947265625, 34.2902641296387, -824.67626953125, -63.7556419372559, 433.032684326172, -25.4769096374512, 198.768707275391, 2465.95385742188
InChI%3D1S%2FC22H23ClN2O8%2Fc1-21%2832%297-6-8-15%2825%282%293%2917%2828%2913%2820%2824%2931%2919%2830%2922%288%2C33%2918%2829%2911%287%2916%2827%2912-10%2826%295-4-9%2823%2914%2812%2921%2Fh4-5%2C7-8%2C15%2C26%2C28-29%2C32-33H%2C6H2%2C1-3H3%2C%28H2%2C24%2C31%29%2Ft7-%2C8-%2C15%3F%2C21-%2C22%3F%2Fm0%2Fs1, 378.240142822266, 0.10586728900671, 980.017333984375, 125.218338012695, 25.0869331359863, 27.8846035003662, 9.0, 0.474728167057037, 1.75170350074768, 0.0611378625035286, 62.1850662231445, 0.473474532365799, 0.526525497436523, 7.0, 2.4601879119873, -1.6995894908905, 1.89002168178558, 340.941680908203, 379.142852783203, 0.525271832942963, -0.120116829872131, 0.0537771172821522, -1223.84802246094, 1360.97534179688, 245.5068359375, -86.494270324707, 38.7240715026855, -881.274047851562, -62.2831878662109, 341.844390869141, 38.2011604309082, 273.014892578125, 2584.82348632812
InChI%3D1S%2FC17H17ClO6%2Fc1-8-5-9%2819%296-12%2823-4%2917%288%2916%2820%2913-10%2821-2%297-11%2822-3%2914%2818%2915%2813%2924-17%2Fh6-8H%2C5H2%2C1-4H3%2Ft8-%2C17%3F%2Fm1%2Fs1, 505.324951171875, 0.164189800620079, 591.675231933594, 69.6776962280273, 27.4913120269775, 13.9740753173828, 3.0, 0.203408792614937, 3.46954679489136, 0.104352176189423, 47.5806884765625, 0.306422680616379, 0.693577289581299, 0.0, 0.0590712316334248, -0.649589419364929, 1.47032356262207, 194.382049560547, 439.977142333984, 0.796591222286224, -0.0751136764883995, 0.0347258299589157, -412.073028564453, 932.713256835938, 123.308036804199, -47.6490478515625, 22.0286483764648, -261.402313232422, -30.2266120910645, 129.034240722656, 245.595092773438, 279.103546142578, 1344.78625488281
InChI%3D1S%2FC18H18N8O7S3%2Fc1-25-18%2822-12%2828%2913%2829%2923-25%2936-4-6-3-34-15-9%2814%2830%2926%2815%2910%286%2916%2831%2932%2921-11%2827%298%2824-33-2%297-5-35-17%2819%2920-7%2Fh5%2C9%2C15H%2C3-4H2%2C1-2H3%2C%28H2%2C19%2C20%29%28H%2C21%2C27%29%28H%2C23%2C29%29%28H%2C31%2C32%29%2Ft9%3F%2C15-%2Fm1%2Fs1, 498.854736328125, 0.0811495259404182, 1421.5517578125, 124.466430664062, 42.8765525817871, 32.6567764282227, 13.0, 0.379578709602356, 1.45364820957184, 0.0749980807304382, 69.4634475708008, 0.454197555780411, 0.545802474021912, 6.0, 0.198121443390846, -1.82977271080017, 2.19881081581116, 365.201202392578, 438.856872558594, 0.620421290397644, -0.104285359382629, 0.0505124554038048, -1471.24353027344, 1767.97155761719, 293.642974853516, -83.8514862060547, 40.6149482727051, -1182.96520996094, -67.4214630126953, 305.203338623047, 73.6556625366211, 352.866394042969, 3239.21508789062
InChI%3D1S%2FC14H21N3O3%2Fc1-9%282%2915-7-12-4-3-10-5-11%288-18%2914%2817%2819%2920%296-13%2810%2916-12%2Fh5-6%2C9%2C12%2C15-16%2C18H%2C3-4%2C7-8H2%2C1-2H3, 486.328277587891, 0.262551188468933, 318.799224853516, 43.754566192627, 25.5333461761475, 11.3051271438599, 3.0, 0.105267740786076, 5.90695571899414, 0.141150340437889, 44.3486518859863, 0.275397151708603, 0.724602818489075, 3.0, 3.75328660011292, -0.410113275051117, 1.079057097435, 149.691070556641, 393.855102539062, 0.894732236862183, -0.042233269661665, 0.0382650792598724, -222.915496826172, 586.517333984375, 81.3640060424805, -22.9557304382324, 20.7988357543945, -121.164855957031, -12.4774990081787, 57.2178764343262, 244.164031982422, 214.078414916992, 809.432800292969
InChI%3D1S%2FC18H22ClNO%2Fc1-16%2815-21-18-10-6-3-7-11-18%2920%2813-12-19%2914-17-8-4-2-5-9-17%2Fh2-11%2C16H%2C12-15H2%2C1H3, 573.503356933594, 0.239826425909996, 318.832580566406, 41.0409774780273, 28.3665542602539, 11.9595642089844, 1.0, 0.010914595797658, 1.05864751338959, 0.0527256280183792, 50.4314460754395, 0.338560700416565, 0.661439299583435, 0.0, 0.318364769220352, -0.485405743122101, 0.948327541351318, 196.308334350586, 383.523681640625, 0.989085376262665, -0.0352085903286934, 0.0355722233653069, -281.453796386719, 549.870666503906, 113.82585144043, -20.4150676727295, 20.6259117126465, -163.195907592773, -11.837308883667, 6.32863187789917, 187.21533203125, 222.379287719727, 831.324401855469
InChI%3D1S%2FC22H23ClN2O2%2Fc1-2-27-22%2826%2925-12-9-15%2810-13-25%2920-19-8-7-18%2823%2914-17%2819%296-5-16-4-3-11-24-21%2816%2920%2Fh3-4%2C7-8%2C11%2C14H%2C2%2C5-6%2C9-10%2C12-13H2%2C1H3, 616.4794921875, 0.186570644378662, 522.197937011719, 48.0068321228027, 31.7377605438232, 16.1100959777832, 4.0, 0.0801290050148964, 0.63759845495224, 0.209427863359451, 60.0402374267578, 0.283910036087036, 0.716089963912964, 0.0, 1.5411764383316, -0.460961788892746, 1.16265738010406, 190.270919799805, 479.909423828125, 0.919870972633362, -0.0357640832662582, 0.035868626087904, -308.927520751953, 779.190185546875, 127.515838623047, -23.9683856964111, 24.0384483337402, -207.037170410156, -16.0631408691406, 53.7008857727051, 289.638519287109, 321.625885009766, 1088.11767578125
InChI%3D1S%2FC22H24FN3OS%2Fc23-17-9-7-16%288-10-17%2921%2827%296-3-13-25-14-11-18%2812-15-25%2926-20-5-2-1-4-19%2820%2924-22%2826%2928%2Fh1-2%2C4-5%2C7-10%2C18H%2C3%2C6%2C11-15H2%2C%28H%2C24%2C28%29, 556.910583496094, 0.160152599215508, 511.239379882812, 54.977596282959, 37.4843826293945, 16.1532115936279, 4.0, 0.121105350553989, 0.0, 0.0859588384628296, 63.6156196594238, 0.326919943094254, 0.673080027103424, 1.0, 1.40841388702393, -0.618445873260498, 1.27328908443451, 207.152450561523, 426.496398925781, 0.878894627094269, -0.0465324409306049, 0.040231067687273, -391.877532958984, 806.818115234375, 131.261917114258, -29.4852275848389, 25.4923706054688, -248.312759399414, -18.6832809448242, 76.7382659912109, 219.343948364258, 270.248962402344, 1198.69567871094
InChI%3D1S%2FC10H14O2%2Fc1-10%282%2C3%298-6-7%2811%294-5-9%288%2912%2Fh4-6%2C11-12H%2C1-3H3, 281.673034667969, 0.362886160612106, 106.254585266113, 42.4209060668945, 15.3048982620239, 6.91645908355713, 0.0, 0.274575382471085, 12.4841794967651, 0.219309434294701, 28.5391025543213, 0.290351778268814, 0.709648191928864, 2.0, 4.66721391677856, -0.288352102041245, 0.704760789871216, 112.739852905273, 275.547271728516, 0.725424647331238, -0.0633762031793594, 0.0458751879632473, -111.963401794434, 273.649536132812, 43.7754325866699, -24.6081638336182, 17.812744140625, -43.4739456176758, -9.55503273010254, 106.614074707031, 162.807403564453, 106.99144744873, 385.612945556641
InChI%3D1S%2FC8H15N7O2S3%2Fc9-6%2815-20%2812%2C16%2917%291-2-18-3-5-4-19-8%2813-5%2914-7%2810%2911%2Fh4H%2C1-3H2%2C%28H2%2C9%2C15%29%28H2%2C12%2C16%2C17%29%28H4%2C10%2C11%2C13%2C14%29, 444.104248046875, 0.120473213493824, 435.575347900391, 77.5286102294922, 32.4669342041016, 15.9300193786621, 9.0, 0.201347693800926, 4.43528652191162, 0.115477949380875, 44.7530670166016, 0.418939024209976, 0.581060945987701, 7.0, 0.0696546584367752, -1.01563584804535, 1.40866887569427, 232.958206176758, 323.10888671875, 0.798652291297913, -0.0879047811031342, 0.0515183471143246, -564.761657714844, 783.314392089844, 129.540390014648, -48.8809547424316, 28.6476573944092, -314.045379638672, -27.1810894012451, 111.962829589844, 90.1506729125977, 179.670211791992, 1348.07604980469
InChI%3D1S%2FC16H24N2O2%2Fc1-3-13-11%282%2917-14-5-4-12%2816%2819%2915%2813%2914%2910-18-6-8-20-9-7-18%2Fh12%2C17H%2C3-10H2%2C1-2H3, 503.436431884766, 0.245282933115959, 413.398773193359, 43.9435844421387, 36.1237945556641, 10.7677335739136, 4.0, 0.125090047717094, 5.93757247924805, 0.0919685512781143, 50.634204864502, 0.190729320049286, 0.809270679950714, 1.0, 0.13882976770401, -0.294259339570999, 1.24855196475983, 109.74853515625, 465.666595458984, 0.874909937381744, -0.0438476502895355, 0.0325208380818367, -169.321273803711, 718.435668945312, 63.1509704589844, -25.2306003570557, 18.7129821777344, -97.4300308227539, -14.5180692672729, 71.9787063598633, 355.918060302734, 267.951599121094, 887.756958007812
InChI%3D1S%2FC4H10N2%2Fc1-2-6-4-3-5-1%2Fh5-6H%2C1-4H2, 226.934097290039, 0.5, 36.7280044555664, 21.8456554412842, 12.2520704269409, 3.11839985847473, 2.0, 0.120633102953434, 7.56927490234375, 0.19457320868969, 15.9079303741455, 0.120633102953434, 0.879366874694824, 2.0, 3.26700758934021, -0.0756544470787048, 0.551490545272827, 31.1312198638916, 226.934097290039, 0.879366874694824, -0.0378272235393524, 0.046824436634779, -19.5237884521484, 142.320571899414, 8.03388786315918, -9.76189422607422, 12.0837621688843, -5.03841257095337, -2.51920628547668, 31.1312198638916, 195.802871704102, 58.5638160705566, 161.844360351562
InChI%3D1S%2FC23H31NO7%2Fc1-15%285-7-19%2825%2930-13-10-24-8-11-29-12-9-24%294-6-17-21%2826%2920-18%2814-31-23%2820%2927%2916%282%2922%2817%2928-3%2Fh4%2C26H%2C5-14H2%2C1-3H3, 524.356506347656, 0.13466277718544, 1008.80218505859, 74.3568115234375, 45.4494171142578, 21.6858348846436, 6.0, 0.244009509682655, 3.12172484397888, 0.105615399777889, 67.8645858764648, 0.253028243780136, 0.746971786022186, 1.0, 2.54423975944519, -0.710313677787781, 2.09693694114685, 175.500869750977, 518.10107421875, 0.755990505218506, -0.0621268190443516, 0.0450770519673824, -492.674957275391, 1454.43969726562, 121.727752685547, -43.0912818908691, 31.265531539917, -341.720336914062, -29.8881988525391, 169.245468139648, 342.600219726562, 359.355926513672, 1947.11462402344
InChI%3D1S%2FC20H25NOS%2Fc1-3-21%284-2%2915-16-23-20%2822%2919%2817-11-7-5-8-12-17%2918-13-9-6-10-14-18%2Fh5-14%2C19H%2C3-4%2C15-16H2%2C1-2H3, 690.493774414062, 0.208207681775093, 527.25439453125, 38.9440841674805, 32.5481758117676, 17.1409072875977, 2.0, 0.0241288803517818, 0.913701176643372, 0.138113439083099, 56.6718254089355, 0.27527979016304, 0.724720180034637, 0.0, 0.807887554168701, -0.400027304887772, 1.05313885211945, 194.778778076172, 512.787780761719, 0.97587114572525, -0.0208021868020296, 0.0342372767627239, -283.045928955078, 745.165832519531, 137.818954467773, -14.7189311981201, 24.2251510620117, -200.273834228516, -10.414623260498, 17.0727882385254, 318.009002685547, 362.831481933594, 1028.21179199219
InChI%3D1S%2FC26H28ClNO%2Fc1-3-28%284-2%2919-20-29-24-17-15-22%2816-18-24%2925%2821-11-7-5-8-12-21%2926%2827%2923-13-9-6-10-14-23%2Fh5-18H%2C3-4%2C19-20H2%2C1-2H3, 772.158325195312, 0.206358551979065, 716.221801757812, 49.1290092468262, 34.9257965087891, 21.8144245147705, 1.0, 0.0209115874022245, 2.49766445159912, 0.0528358593583107, 68.51220703125, 0.309467047452927, 0.690532922744751, 0.0, 0.0199393983930349, -0.516070008277893, 1.15153896808624, 244.061279296875, 544.588989257812, 0.979088425636292, -0.0272218938916922, 0.0350731536746025, -406.998779296875, 908.161499023438, 192.478988647461, -21.4685554504395, 27.6604537963867, -320.979705810547, -16.9311809539795, 16.4919300079346, 300.527709960938, 429.490264892578, 1315.16027832031
InChI%3D1S%2FC12H16N2O3%2Fc1-12%288-6-4-3-5-7-8%299%2815%2913-11%2817%2914%282%2910%2812%2916%2Fh6H%2C3-5%2C7H2%2C1-2H3%2C%28H%2C13%2C15%2C17%29, 328.462890625, 0.222732871770859, 226.959457397461, 45.7748222351074, 22.707311630249, 7.52251386642456, 5.0, 0.266716986894608, 4.13575267791748, 0.212263241410255, 36.3946876525879, 0.273624837398529, 0.726375162601471, 1.0, 1.15484297275543, -0.426101863384247, 1.13114655017853, 122.566062927246, 325.368621826172, 0.733283042907715, -0.0646992772817612, 0.0374915674328804, -190.865814208984, 506.679809570312, 54.9015922546387, -28.981050491333, 16.793773651123, -85.4954223632812, -12.9816179275513, 119.471794128418, 202.80256652832, 145.743896484375, 697.545593261719
InChI%3D1S%2FC18H20N2%2Fc1-19-10-11-20-17-9-5-3-7-15%2817%2912-14-6-2-4-8-16%2814%2918%2820%2913-19%2Fh2-9%2C18H%2C10-13H2%2C1H3, 530.630554199219, 0.268084973096848, 233.745132446289, 29.5522956848145, 25.8241405487061, 10.52490234375, 2.0, 0.0137402284890413, 1.93445992469788, 0.0561619251966476, 47.2158584594727, 0.28390645980835, 0.71609354019165, 0.0, 0.536724090576172, -0.32014462351799, 0.807496607303619, 152.748229980469, 385.274871826172, 0.986259758472443, -0.0185682009905577, 0.0363593585789204, -172.245193481445, 434.451843261719, 82.1820755004883, -9.99012088775635, 19.5621757507324, -92.6718978881836, -5.374915599823, 7.39256000518799, 232.526641845703, 207.28678894043, 606.697021484375
InChI%3D1S%2FC25H43N13O10%2Fc26-3-1-2-10%2827%294-16%2841%2932-12-6-30-23%2847%2918%2811-5-17%2842%2937-24%2828%2936-11%2938-20%2844%2913%287-31-25%2829%2948%2933-21%2845%2914%288-39%2935-22%2846%2915%289-40%2934-19%2812%2943%2Fh7%2C10-12%2C14-15%2C17-18%2C39-40%2C42H%2C1-6%2C8-9%2C26-27H2%2C%28H%2C30%2C47%29%28H%2C32%2C41%29%28H%2C33%2C45%29%28H%2C34%2C43%29%28H%2C35%2C46%29%28H%2C38%2C44%29%28H3%2C28%2C36%2C37%29%28H3%2C29%2C31%2C48%29%2Ft10%3F%2C11-%2C12%3F%2C14%3F%2C15%3F%2C17%2B%2C18%3F%2Fm1%2Fs1, 440.733978271484, 0.0556365922093391, 3574.88891601562, 161.60954284668, 55.5879020690918, 57.318603515625, 23.0, 0.502916693687439, 0.568823635578156, 0.0312260296195745, 94.9920959472656, 0.356805592775345, 0.643194377422333, 17.0, 0.681112766265869, -2.52265167236328, 4.54744958877563, 316.358123779297, 570.281921386719, 0.497083336114883, -0.109359554946423, 0.0729123279452324, -2236.68383789062, 4031.95068359375, 280.495758056641, -96.9625625610352, 64.6469879150391, -1983.13342285156, -85.9708862304688, 445.906036376953, 253.923782348633, 505.634735107422, 6268.634765625
InChI%3D1S%2FC18H13ClN2O%2Fc1-2-10-21-16-9-8-14%2819%2911-15%2816%2918%2820-12-17%2821%2922%2913-6-4-3-5-7-13%2Fh1%2C3-9%2C11H%2C10%2C12H2, 563.418334960938, 0.187273696064949, 337.519744873047, 66.2413024902344, 18.8896903991699, 17.8902225494385, 3.0, 0.117489688098431, 8.45334720611572, 0.154633224010468, 45.5303077697754, 0.441816300153732, 0.55818372964859, 0.0, 1.590203166008, -0.655452787876129, 0.828088641166687, 282.067413330078, 356.359497070312, 0.882510304450989, -0.0598642565310001, 0.0438928119838238, -418.458679199219, 528.674072265625, 180.07942199707, -38.2189521789551, 28.0223522186279, -267.155303955078, -24.4000072479248, 75.0085754394531, 74.2920837402344, 227.509490966797, 947.132751464844
InChI%3D1S%2FC22H29NO5%2Fc1-7-22%2823%282%293%2C17-11-9-8-10-12-17%2915-28-21%2824%2916-13-18%2825-4%2920%2827-6%2919%2814-16%2926-5%2Fh8-14H%2C7%2C15H2%2C1-6H3, 689.953308105469, 0.145494341850281, 1102.22546386719, 56.5727691650391, 42.305004119873, 23.8398056030273, 3.0, 0.0968010053038597, 1.68226647377014, 0.123446822166443, 63.1669960021973, 0.205444857478142, 0.794555127620697, 0.0, 0.465868353843689, -0.48839271068573, 1.8888521194458, 156.939239501953, 606.960327148438, 0.903199017047882, -0.0332042798399925, 0.0408535860478878, -373.082977294922, 1442.89331054688, 119.885810852051, -25.3647327423096, 31.2080364227295, -284.997924804688, -19.3761081695557, 73.9462432861328, 450.021087646484, 463.656707763672, 1815.97619628906
InChI%3D1S%2FC12H9F3N2O2%2Fc1-7-10%286-16-19-7%2911%2818%2917-9-4-2-8%283-5-9%2912%2813%2C14%2915%2Fh2-6H%2C1H3%2C%28H%2C17%2C18%29, 426.244323730469, 0.172519579529762, 224.803253173828, 57.1921501159668, 20.6946907043457, 7.25154542922974, 2.0, 0.165862917900085, 3.11494469642639, 0.241445124149323, 35.2633094787598, 0.500645816326141, 0.499354153871536, 2.0, 0.0, -0.86314183473587, 0.860914945602417, 255.830184936523, 255.170135498047, 0.834137082099915, -0.0841511562466621, 0.0277707893401384, -441.065765380859, 439.927795410156, 130.729309082031, -43.0012664794922, 14.1908826828003, -225.384750366211, -21.9736614227295, 84.7560043334961, -0.660053551197052, 130.392028808594, 880.993591308594
InChI%3D1S%2FC9H13NO%2Fc1-7%2810%296-8-2-4-9%2811%295-3-8%2Fh2-5%2C7%2C11H%2C6%2C10H2%2C1H3, 296.563049316406, 0.370687186717987, 96.1524887084961, 37.9108047485352, 13.5516910552979, 6.78600788116455, 1.0, 0.194056138396263, 12.8897914886475, 0.224002927541733, 26.4103088378906, 0.269601583480835, 0.730398416519165, 2.0, 4.86125087738037, -0.262119114398956, 0.710127055644989, 99.2052536010742, 268.764587402344, 0.805943846702576, -0.0529093742370605, 0.0501175560057163, -96.4519271850586, 261.305328369141, 36.5045433044434, -19.4690551757812, 18.4417495727539, -35.4914016723633, -7.16402530670166, 71.4068069458008, 169.559341430664, 98.8972625732422, 357.757263183594
InChI%3D1S%2FC21H22N2O5S%2Fc1-4-28-13-10-9-11-7-5-6-8-12%2811%2914%2813%2917%2824%2922-15-18%2825%2923-16%2820%2826%2927%2921%282%2C3%2929-19%2815%2923%2Fh5-10%2C15-16%2C19H%2C4H2%2C1-3H3%2C%28H%2C22%2C24%29%28H%2C26%2C27%29%2Ft15%3F%2C16-%2C19%2B%2Fm0%2Fs1, 518.332397460938, 0.131452366709709, 740.492248535156, 69.3259124755859, 33.4625549316406, 16.9505805969238, 6.0, 0.233205422759056, 0.404310315847397, 0.105998381972313, 60.739444732666, 0.382400006055832, 0.61760002374649, 2.0, 0.180009335279465, -1.00339615345001, 1.62054777145386, 258.492065429688, 417.480926513672, 0.766794562339783, -0.0654613301157951, 0.0370958968997002, -678.268676757812, 1095.44653320312, 174.733657836914, -44.2500915527344, 25.0758247375488, -458.491302490234, -29.911865234375, 157.640563964844, 158.988845825195, 282.205810546875, 1773.71520996094
InChI%3D1S%2FC10H20N2S4%2Fc1-5-11%286-2%299%2813%2915-16-10%2814%2912%287-3%298-4%2Fh5-8H2%2C1-4H3, 501.504180908203, 0.306871801614761, 130.621307373047, 16.5669689178467, 30.3841400146484, 4.66871356964111, 2.0, 0.0021097541321069, 0.325372338294983, 0.126143962144852, 44.7358589172363, 0.395758301019669, 0.604241669178009, 0.0, 0.333232849836349, -0.338726997375488, 0.517166554927826, 198.894073486328, 303.67041015625, 0.99789023399353, -0.0144801083952188, 0.0184847544878721, -170.232147216797, 259.909545898438, 99.9570922851562, -7.27718782424927, 9.28978061676025, -85.5526275634766, -3.65725612640381, 1.06028747558594, 104.776336669922, 152.613952636719, 430.141693115234
InChI%3D1S%2FC20H25NO3%2Fc1-3-21%284-2%2915-16-24-19%2822%2920%2823%2C17-11-7-5-8-12-17%2918-13-9-6-10-14-18%2Fh5-14%2C23H%2C3-4%2C15-16H2%2C1-2H3, 514.202392578125, 0.189904391765594, 487.759002685547, 45.6674461364746, 32.1841735839844, 13.2183322906494, 4.0, 0.118865840137005, 3.68302583694458, 0.155120983719826, 55.3758239746094, 0.266734719276428, 0.733265280723572, 1.0, 0.0, -0.521002352237701, 1.43225789070129, 155.658050537109, 427.910705566406, 0.881134152412415, -0.0394410900771618, 0.0388143733143806, -304.040679931641, 835.820983886719, 90.8371810913086, -23.0165882110596, 22.6508560180664, -177.428649902344, -13.4317617416382, 69.3663940429688, 272.252655029297, 249.715316772461, 1139.86169433594
InChI%3D1S%2FC5H8N4O3S2%2Fc1-3%2810%297-4-9%282%298-5%2813-4%2914%286%2C11%2912%2Fh1-2H3%2C%28H2%2C6%2C11%2C12%29, 280.460479736328, 0.172420144081116, 159.927307128906, 54.1292762756348, 22.626070022583, 6.86234569549561, 7.0, 0.352334886789322, 5.31788730621338, 0.155019626021385, 28.0739307403564, 0.459437638521194, 0.540562391281128, 2.0, 0.492390960454941, -0.724871516227722, 0.852864980697632, 198.951736450195, 234.081436157227, 0.647665083408356, -0.088404580950737, 0.0365957170724869, -313.893432617188, 369.31884765625, 86.152702331543, -38.2821197509766, 15.8471593856812, -135.92626953125, -16.5774269104004, 152.572692871094, 35.1297073364258, 101.365028381348, 683.212280273438
InChI%3D1S%2FC5H9N3%2Fc6-2-1-5-3-7-4-8-5%2Fh3-4H%2C1-2%2C6H2%2C%28H%2C7%2C8%29, 301.1708984375, 0.342948466539383, 103.409942626953, 40.1754150390625, 14.8716907501221, 7.43765735626221, 3.0, 0.173527583479881, 7.73711013793945, 0.128405928611755, 20.7683086395264, 0.191133052110672, 0.808866918087006, 3.0, 1.42598235607147, -0.184014350175858, 0.778740882873535, 69.6498947143555, 294.75537109375, 0.826472401618958, -0.054239097982645, 0.0560101680457592, -67.0558013916016, 283.777282714844, 25.3807888031006, -19.7650127410889, 20.410400390625, -24.4354877471924, -7.20247507095337, 63.2343711853027, 225.105484008789, 107.410415649414, 350.833099365234
InChI%3D1S%2FC5H6N2OS%2Fc1-3-2-4%288%297-5%289%296-3%2Fh2H%2C1H3%2C%28H2%2C6%2C7%2C8%2C9%29, 289.510711669922, 0.384486794471741, 70.4034576416016, 46.3202781677246, 11.4792423248291, 7.00024223327637, 2.0, 0.199615254998207, 14.4208173751831, 0.244868621230125, 18.7027587890625, 0.39959591627121, 0.60040408372879, 1.0, 5.22198343276978, -0.358129173517227, 0.53809916973114, 144.539611816406, 217.174835205078, 0.800384759902954, -0.0745541825890541, 0.0535033978521824, -129.540496826172, 194.638229370117, 52.2820663452148, -26.9673252105713, 19.3529529571533, -46.8566703796387, -9.75447082519531, 72.2037200927734, 72.6352157592773, 78.5552749633789, 324.178741455078
InChI%3D1S%2FC12H14N2O2%2Fc1-3-12%289-7-5-4-6-8-9%2910%2815%2914%282%2911%2816%2913-12%2Fh4-8H%2C3H2%2C1-2H3%2C%28H%2C13%2C16%29, 344.445220947266, 0.237911805510521, 192.734710693359, 40.6273231506348, 19.5628986358643, 8.28165340423584, 4.0, 0.210050106048584, 6.7686824798584, 0.17163772881031, 34.2591018676758, 0.280690759420395, 0.719309270381927, 1.0, 0.156535476446152, -0.395577102899551, 1.01372158527374, 122.390785217285, 313.643493652344, 0.789949893951416, -0.0496158190071583, 0.0435587875545025, -172.48518371582, 442.017364501953, 53.3665771484375, -21.6341972351074, 18.9931259155273, -75.2094497680664, -9.43325138092041, 91.5890426635742, 191.252700805664, 136.759307861328, 614.502502441406
InChI%3D1S%2FC12H17NO3%2Fc1-4-13%285-2%2912%2815%299-6-7-10%2814%2911%288-9%2916-3%2Fh6-8%2C14H%2C4-5H2%2C1-3H3, 380.613708496094, 0.252613365650177, 245.059677124023, 46.0906219482422, 23.4385185241699, 8.85241889953613, 2.0, 0.203429907560349, 9.07900714874268, 0.1650151014328, 35.9614791870117, 0.242067262530327, 0.757932722568512, 1.0, 0.0934110432863235, -0.342812329530716, 1.07337391376495, 115.663543701172, 362.152160644531, 0.796570062637329, -0.0576870404183865, 0.0387740433216095, -163.801116943359, 512.874877929688, 55.2658576965332, -27.5637741088867, 18.5268478393555, -78.2667465209961, -13.1704034805298, 97.2020034790039, 246.488616943359, 173.0419921875, 676.676025390625
InChI%3D1S%2FC10H13N3%2Fc11-10%2812%2913-6-5-8-3-1-2-4-9%288%297-13%2Fh1-4H%2C5-7H2%2C%28H3%2C11%2C12%29, 363.033050537109, 0.247436106204987, 132.694549560547, 40.120662689209, 15.5316905975342, 8.80638885498047, 3.0, 0.124137707054615, 8.8034143447876, 0.168153017759323, 29.5683097839355, 0.315263748168945, 0.684736251831055, 2.0, 2.40676832199097, -0.355617493391037, 0.772382497787476, 130.672546386719, 283.813903808594, 0.875862300395966, -0.0455362387001514, 0.0512598343193531, -147.398635864258, 320.14208984375, 54.1620025634766, -18.8741550445557, 21.2465076446533, -61.0947380065918, -7.82308149337769, 51.4533958435059, 153.141357421875, 117.637016296387, 467.540710449219
InChI%3D1S%2FC32H38N2O8%2Fc1-37-24-12-17%2813-25%2838-2%2929%2824%2939-3%2931%2835%2942-26-14-18-16-34-11-10-20-19-8-6-7-9-22%2819%2933-28%2820%2923%2834%2915-21%2818%2927%2830%2826%2940-4%2932%2836%2941-5%2Fh6-9%2C12-13%2C18%2C21%2C23%2C26-27%2C30%2C33H%2C10-11%2C14-16H2%2C1-5H3%2Ft18%3F%2C21-%2C23%2B%2C26%3F%2C27%3F%2C30-%2Fm0%2Fs1, 812.167602539062, 0.106258913874626, 2420.39038085938, 74.2766494750977, 59.7802810668945, 35.7380447387695, 7.0, 0.122606597840786, 0.196698650717735, 0.0827590823173523, 91.6077194213867, 0.204144954681396, 0.795855045318604, 1.0, 0.312319397926331, -0.724582016468048, 2.82476854324341, 188.968734741211, 736.690795898438, 0.877393424510956, -0.0385330133140087, 0.0417088493704796, -670.716247558594, 2614.77392578125, 174.920700073242, -35.6684532165527, 38.6081924438477, -620.854919433594, -33.0168418884277, 113.491966247559, 547.722106933594, 681.924865722656, 3285.490234375
InChI%3D1S%2FC27H22Cl2N4%2Fc1-17%282%2930-24-16-27-25%2815-23%2824%2931-20-11-7-18%2828%298-12-20%2932-22-5-3-4-6-26%2822%2933%2827%2921-13-9-19%2829%2910-14-21%2Fh3-17%2C31H%2C1-2H3, 826.011291503906, 0.146945774555206, 809.789123535156, 57.4585609436035, 36.0697975158691, 21.2158584594727, 4.0, 0.018753319978714, 0.640530705451965, 0.065412774682045, 74.9502029418945, 0.418737053871155, 0.581262946128845, 2.0, 0.0, -0.823237478733063, 1.14276349544525, 352.491943359375, 489.305877685547, 0.981246709823608, -0.0383174270391464, 0.0299395341426134, -692.99951171875, 961.975830078125, 296.726928710938, -32.2555274963379, 25.2030334472656, -583.365478515625, -27.1526317596436, 15.7865028381348, 136.813934326172, 411.896606445312, 1654.97534179688
InChI%3D1S%2FC24H31N3OS%2Fc1-3-7-22%2828%2919-10-11-24-21%2818-19%2927%2820-8-4-5-9-23%2820%2929-24%2913-6-12-26-16-14-25%282%2915-17-26%2Fh4-5%2C8-11%2C18H%2C3%2C6-7%2C12-17H2%2C1-2H3, 709.382568359375, 0.176577180624008, 771.372680664062, 46.0203628540039, 43.0674171447754, 18.6856136322021, 4.0, 0.0654033124446869, 1.24294996261597, 0.0945719033479691, 69.9125823974609, 0.22130124270916, 0.778698742389679, 0.0, 0.499658674001694, -0.380510032176971, 1.33891105651855, 167.973251342773, 591.052062988281, 0.934596717357635, -0.0281972903758287, 0.0324335768818855, -288.816741943359, 1016.26739501953, 127.495948791504, -21.402458190918, 24.6179046630859, -219.219223022461, -16.2450065612793, 49.6427688598633, 423.078826904297, 448.623504638672, 1305.08410644531
InChI%3D1S%2FC16H24N2O3%2Fc1-16%282%2C3%2917-9-11%2819%2910-21-14-6-4-5-13-12%2814%297-8-15%2820%2918-13%2Fh4-6%2C11%2C17%2C19H%2C7-10H2%2C1-3H3%2C%28H%2C18%2C20%29, 480.415405273438, 0.201221331954002, 538.919128417969, 63.9939384460449, 27.94655418396, 20.680736541748, 3.0, 0.235956609249115, 4.69332456588745, 0.113573543727398, 47.4354476928711, 0.294568687677383, 0.705431282520294, 3.0, 4.59783744812012, -0.569190561771393, 1.36309409141541, 185.218978881836, 443.561279296875, 0.764043390750885, -0.0494667179882526, 0.0523080118000507, -357.895782470703, 857.086669921875, 116.462036132812, -31.1036949157715, 32.8902435302734, -225.037796020508, -19.5573883056641, 148.364852905273, 258.34228515625, 278.902557373047, 1214.982421875
InChI%3D1S%2FC19H29IO2%2Fc1-3-22-19%2821%2911-9-7-5-4-6-8-10-16%282%2917-12-14-18%2820%2915-13-17%2Fh12-16H%2C3-11H2%2C1-2H3, 571.987426757812, 0.233028799295425, 378.026977539062, 30.8279132843018, 38.1670036315918, 9.72812080383301, 2.0, 0.0616583600640297, 0.988822937011719, 0.192860290408134, 59.7309951782227, 0.249515295028687, 0.750484704971313, 0.0, 0.509476482868195, -0.338241666555405, 1.01735329627991, 152.097717285156, 457.475006103516, 0.938341617584229, -0.0243924874812365, 0.026180500164628, -206.182891845703, 620.150756835938, 92.7146148681641, -14.8689947128296, 15.9589185714722, -125.683464050293, -9.06373310089111, 37.5852546691895, 305.377288818359, 278.8642578125, 826.333679199219
InChI%3D1S%2FC18H28N2O%2Fc1-4-5-12-20-13-7-6-11-16%2820%2918%2821%2919-17-14%282%299-8-10-15%2817%293%2Fh8-10%2C16H%2C4-7%2C11-13H2%2C1-3H3%2C%28H%2C19%2C21%29, 580.292297363281, 0.239385008811951, 428.642059326172, 29.8390159606934, 33.909797668457, 10.8711452484131, 3.0, 0.0501559115946293, 3.74957752227783, 0.151292398571968, 53.3522033691406, 0.207267552614212, 0.79273247718811, 1.0, 0.960559666156769, -0.300268977880478, 1.14843332767487, 126.626846313477, 484.307434082031, 0.949844062328339, -0.0197152458131313, 0.0291263666003942, -183.444610595703, 701.617309570312, 77.3606872558594, -12.0447196960449, 17.7942962646484, -112.072601318359, -7.3585319519043, 30.6419658660889, 357.680572509766, 295.880004882812, 885.061889648438
InChI%3D1S%2FC6H8O6%2Fc7-1-2%288%295-3%289%294%2810%296%2811%2912-5%2Fh2%2C5%2C7-10H%2C1H2%2Ft2-%2C5%2B%2Fm0%2Fs1, 88.5331573486328, 0.191934525966644, 139.266647338867, 86.8676681518555, 11.6196556091309, 10.3802118301392, 6.0, 0.75558078289032, 4.84294462203979, 0.155998602509499, 20.7063446044922, 0.481568604707718, 0.51843136548996, 4.0, 1.40310049057007, -0.985990643501282, 1.06146562099457, 174.433044433594, 187.785430908203, 0.24441921710968, -0.160705074667931, 0.0791161209344864, -357.144012451172, 384.482452392578, 63.1828727722168, -58.2103462219238, 28.6573219299316, -129.364166259766, -21.0848636627197, 273.685302734375, 13.3523826599121, 68.0193481445312, 741.62646484375
InChI%3D1S%2FC27H33N3O6S%2Fc1-27%282%2923-14-11-20%2836-3%2917-22%2823%2924%2831%2930%2825%2827%2932%2916-15-18-9-12-21%2813-10-18%2937%2834%2C35%2929-26%2833%2928-19-7-5-4-6-8-19%2Fh9-14%2C17%2C19H%2C4-8%2C15-16H2%2C1-3H3%2C%28H2%2C28%2C29%2C33%29, 624.222473144531, 0.119598850607872, 1427.47705078125, 81.0924682617188, 50.3438301086426, 29.6290969848633, 8.0, 0.242675140500069, 3.6853346824646, 0.0849686563014984, 80.5361709594727, 0.279202103614807, 0.720797896385193, 2.0, 3.16907501220703, -0.813879132270813, 2.10113883018494, 230.131393432617, 594.115234375, 0.757324874401093, -0.0547719411551952, 0.0436118021607399, -670.837158203125, 1731.85656738281, 189.685028076172, -45.1455917358398, 35.9468803405762, -552.935302734375, -37.2111015319824, 200.024169921875, 363.983856201172, 489.697509765625, 2402.69384765625
InChI%3D1S%2FC23H32N2O5%2Fc1-3-30-23%2829%2918%2813-12-16-8-5-4-6-9-16%2924-15%282%2921%2826%2925-19-11-7-10-17%2819%2914-20%2825%2922%2827%2928%2Fh4-6%2C8-9%2C15%2C17-20%2C24H%2C3%2C7%2C10-14H2%2C1-2H3%2C%28H%2C27%2C28%29%2Ft15-%2C17-%2C18-%2C19%3F%2C20-%2Fm0%2Fs1, 612.500610351562, 0.125119790434837, 1010.17999267578, 62.5375061035156, 42.4126243591309, 16.4206085205078, 7.0, 0.175968199968338, 4.27948665618896, 0.105570882558823, 68.0273742675781, 0.307370662689209, 0.692629337310791, 2.0, 0.0, -0.811400353908539, 1.8284102678299, 228.467788696289, 514.829528808594, 0.824031829833984, -0.0544142052531242, 0.0297210495918989, -603.111694335938, 1359.05249023438, 169.819488525391, -40.445930480957, 22.0915756225586, -448.291290283203, -30.0633525848389, 130.796676635742, 286.361724853516, 382.67138671875, 1962.16418457031
InChI%3D1S%2FC21H22N2O2%2Fc24-18-10-16-19-13-9-17-21%286-7-22%2817%2911-12%2813%295-8-25-16%2914-3-1-2-4-15%2814%2923%2818%2920%2819%2921%2Fh1-5%2C13%2C16-17%2C19-20H%2C6-11H2%2Ft13%3F%2C16%3F%2C17-%2C19-%2C20-%2C21%3F%2Fm0%2Fs1, 516.629577636719, 0.236002594232559, 454.151916503906, 49.5359115600586, 30.8845539093018, 16.1618556976318, 4.0, 0.146137192845345, 3.86462426185608, 0.132955268025398, 55.4334449768066, 0.214071080088615, 0.785928905010223, 0.0, 3.33246731758118, -0.337904155254364, 1.24056303501129, 129.523681640625, 475.526184082031, 0.853862822055817, -0.0377230122685432, 0.0441477820277214, -204.448867797852, 750.602478027344, 78.3682861328125, -22.8243026733398, 26.7116107940674, -123.701759338379, -13.8098411560059, 88.4202880859375, 346.002502441406, 287.717071533203, 955.051330566406
InChI%3D1S%2FC23H25N5O5%2Fc1-30-18-11-14-15%2812-19%2818%2931-2%2925-23%2826-21%2814%2924%2928-9-7-27%288-10-28%2922%2829%2920-13-32-16-5-3-4-6-17%2816%2933-20%2Fh3-6%2C11-12%2C20H%2C7-10%2C13H2%2C1-2H3%2C%28H2%2C24%2C25%2C26%29, 550.8837890625, 0.110021382570267, 1103.71081542969, 76.2840347290039, 43.4185905456543, 23.3393459320068, 6.0, 0.19860365986824, 2.17136573791504, 0.0746082961559296, 67.993408203125, 0.257209181785583, 0.742790818214417, 3.0, 0.251057356595993, -0.808816373348236, 2.33576965332031, 176.806854248047, 510.598083496094, 0.801396369934082, -0.0615811757743359, 0.0493927709758282, -555.984375, 1605.61962890625, 121.537902832031, -42.3312034606934, 33.9528350830078, -382.186401367188, -29.0986785888672, 136.521133422852, 333.791229248047, 350.987640380859, 2161.60400390625
InChI%3D1S%2FC14H20ClN3O3S%2Fc1-9-4-3-5-10%282%2918%289%2917-14%2819%2911-6-7-12%2815%2913%288-11%2922%2816%2C20%2921%2Fh6-10H%2C3-5H2%2C1-2H3%2C%28H%2C17%2C19%29%28H2%2C16%2C20%2C21%29, 421.191619873047, 0.190356701612473, 343.018157958984, 62.8496322631836, 30.0801391601562, 10.5112972259521, 6.0, 0.272763639688492, 8.69009208679199, 0.133180603384972, 48.7618598937988, 0.433169364929199, 0.566830635070801, 2.0, 0.0535551011562347, -0.78147166967392, 1.02260708808899, 250.877593994141, 328.289855957031, 0.727236330509186, -0.077180877327919, 0.031336322426796, -452.602935791016, 592.2607421875, 145.300140380859, -44.7006530761719, 18.1489791870117, -262.132904052734, -25.8891620635986, 157.975814819336, 77.4122619628906, 190.134796142578, 1044.86364746094
InChI%3D1S%2FC9H13N3O3%2Fc10-7-3-4-12%289%2814%2911-7%298-2-1-6%285-13%2915-8%2Fh3-4%2C6%2C8%2C13H%2C1-2%2C5H2%2C%28H2%2C10%2C11%2C14%29%2Ft6-%2C8%2B%2Fm0%2Fs1, 397.418243408203, 0.205298200249672, 394.354400634766, 64.6253128051758, 23.1405181884766, 14.6041088104248, 6.0, 0.230436354875565, 4.33237457275391, 0.11142436414957, 32.8814811706543, 0.228309378027916, 0.771690607070923, 4.0, 0.207054555416107, -0.437482535839081, 1.4787003993988, 117.903587341309, 398.516662597656, 0.769563615322113, -0.0703802928328514, 0.05476064234972, -225.924835205078, 763.630798339844, 60.8877983093262, -36.3458061218262, 28.279504776001, -116.672164916992, -18.7697105407715, 119.001998901367, 280.613067626953, 205.802062988281, 989.5556640625
InChI%3D1S%2FC16H16ClNO2S%2Fc1-20-16%2819%2915%2812-4-2-3-5-13%2812%2917%2918-8-6-14-11%2810-18%297-9-21-14%2Fh2-5%2C7%2C9%2C15H%2C6%2C8%2C10H2%2C1H3%2Ft15-%2Fm0%2Fs1, 562.5908203125, 0.217774584889412, 374.502807617188, 46.7176818847656, 29.418140411377, 13.2730855941772, 3.0, 0.0638744905591011, 2.82189774513245, 0.194320917129517, 49.2798614501953, 0.288708001375198, 0.711291968822479, 0.0, 1.16722595691681, -0.420870900154114, 1.03690254688263, 173.50715637207, 427.470825195312, 0.936125516891479, -0.0409863106906414, 0.0367497839033604, -252.934143066406, 623.155639648438, 104.273979187012, -24.6318702697754, 22.0858116149902, -152.007843017578, -14.8032121658325, 38.3871612548828, 253.963653564453, 256.900543212891, 876.089782714844
InChI%3D1S%2FC29H38FN3O3%2Fc1-20%282%2928-23-12-11-22%2830%2918-21%2823%2913-14-29%2828%2C36-27%2834%2919-35-4%2915-17-33%283%2916-7-10-26-31-24-8-5-6-9-25%2824%2932-26%2Fh5-6%2C8-9%2C11-12%2C18%2C20%2C28H%2C7%2C10%2C13-17%2C19H2%2C1-4H3%2C%28H%2C31%2C32%29%2Ft28-%2C29%3F%2Fm0%2Fs1, 733.36572265625, 0.139627411961555, 1314.20593261719, 58.9181747436523, 53.0212783813477, 24.2220153808594, 6.0, 0.116739802062511, 0.906626045703888, 0.107648998498917, 83.9747161865234, 0.287600785493851, 0.712399244308472, 2.0, 0.0, -0.769601941108704, 1.90633630752563, 238.793228149414, 591.500854492188, 0.883260190486908, -0.0358250886201859, 0.0351355187594891, -638.995910644531, 1582.81970214844, 198.268615722656, -29.7453575134277, 29.172815322876, -530.554565429688, -24.697395324707, 96.9283676147461, 352.707641601562, 491.119689941406, 2221.81567382812
InChI%3D1S%2FC18H33ClN2O5S%2Fc1-5-6-10-7-11%2821%283%298-10%2917%2825%2920-12%289%282%2919%2916-14%2823%2913%2822%2915%2824%2918%2826-16%2927-4%2Fh9-16%2C18%2C22-24H%2C5-8H2%2C1-4H3%2C%28H%2C20%2C25%29%2Ft9-%2C10%2B%2C11-%2C12%2B%2C13-%2C14%2B%2C15%3F%2C16%3F%2C18%2B%2Fm0%2Fs1, 518.413879394531, 0.128778547048569, 937.173400878906, 69.4837188720703, 43.9918327331543, 18.6782379150391, 7.0, 0.211443886160851, 0.506110429763794, 0.0729279294610023, 64.9741668701172, 0.27847495675087, 0.721525073051453, 4.0, 1.58104884624481, -0.836886703968048, 2.16836261749268, 183.075469970703, 474.34619140625, 0.788556098937988, -0.0624749176204205, 0.0432163327932358, -550.187438964844, 1425.52856445312, 120.357780456543, -41.0723648071289, 28.4113521575928, -361.705139160156, -27.0018615722656, 139.007797241211, 291.270721435547, 311.845458984375, 1975.71606445312
InChI%3D1S%2FC10H16N2O4S3%2Fc1-3-12-8-4-6%282%2918%2813%2C14%2910-7%288%295-9%2817-10%2919%2811%2C15%2916%2Fh5-6%2C8%2C12H%2C3-4H2%2C1-2H3%2C%28H2%2C11%2C15%2C16%29%2Ft6-%2C8-%2Fm0%2Fs1, 371.641479492188, 0.186042174696922, 281.200592041016, 54.3172645568848, 37.0961418151855, 8.88583564758301, 6.0, 0.28359642624855, 0.0, 0.131562173366547, 45.0438613891602, 0.379920929670334, 0.620079100131989, 2.0, 0.0484955981373787, -0.640220403671265, 1.04492080211639, 197.087753295898, 321.672180175781, 0.716403543949127, -0.0716868564486504, 0.0330191142857075, -332.120697021484, 542.063049316406, 102.241233825684, -37.1882705688477, 17.1289939880371, -172.290924072266, -19.291784286499, 147.118469238281, 124.584426879883, 166.870651245117, 874.183776855469
InChI%3D1S%2F2C26H28N3.C23H16O6%2Fc2%2A1-19-17-21%2820%282%2929%2819%2924-9-7-6-8-10-24%2911-13-23-14-12-22-18-25%2827%283%294%2915-16-26%2822%2928%2823%295%3B24-20-16%2814-7-3-1-5-12%2814%299-18%2820%2922%2826%2927%2911-17-15-8-4-2-6-13%2815%2910-19%2821%2817%2925%2923%2828%2929%2Fh2%2A6-18H%2C1-5H3%3B1-10%2C24-25H%2C11H2%2C%28H%2C26%2C27%29%28H%2C28%2C29%29%2Fq2%2A%2B1%3B%2Fp-2, , , , , 93.1029052734375, , 8.0, , , , 191.421096801758, , , 4.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC43H66O14%2Fc1-21-38%2848%2933%2854-24%284%2944%2919-37%2851-21%2957-40-23%283%2953-36%2818-32%2840%2946%2956-39-22%282%2952-35%2817-31%2839%2945%2955-27-9-12-41%285%2926%2816-27%297-8-30-29%2841%2910-13-42%286%2928%2811-14-43%2830%2C42%2949%2925-15-34%2847%2950-20-25%2Fh15%2C21-23%2C26-33%2C35-40%2C45-46%2C48-49H%2C7-14%2C16-20H2%2C1-6H3%2Ft21-%2C22-%2C23-%2C26-%2C27%2B%2C28-%2C29%2B%2C30%3F%2C31%2B%2C32%2B%2C33%3F%2C35%2B%2C36%2B%2C37%2B%2C38-%2C39%3F%2C40%3F%2C41%3F%2C42-%2C43%2B%2Fm1%2Fs1, 821.111938476562, 0.0709994286298752, 5807.9208984375, 144.542129516602, 89.3956604003906, 66.2758026123047, 14.0, 0.311297118663788, 2.16554403305054, 0.0521757379174232, 130.91633605957, 0.255324214696884, 0.744675815105438, 4.0, 0.999281704425812, -1.40089154243469, 4.08582496643066, 304.412475585938, 887.846130371094, 0.688702881336212, -0.0746093913912773, 0.0466244854032993, -1670.22497558594, 4871.35986328125, 362.938385009766, -88.9536895751953, 55.5884437561035, -1991.34008789062, -106.055801391602, 371.146667480469, 583.433654785156, 1058.54211425781, 6541.5849609375
InChI%3D1S%2FC21H25ClN2O3%2Fc22-19-8-6-18%287-9-19%2921%2817-4-2-1-3-5-17%2924-12-10-23%2811-13-24%2914-15-27-16-20%2825%2926%2Fh1-9%2C21H%2C10-16H2%2C%28H%2C25%2C26%29, 564.980712890625, 0.166622489690781, 731.247253417969, 78.412841796875, 34.5841751098633, 24.8477516174316, 5.0, 0.209972143173218, 2.8945837020874, 0.128619939088821, 60.4158248901367, 0.354575872421265, 0.645424127578735, 1.0, 1.30651032924652, -0.785499334335327, 1.42982161045074, 253.57145690918, 461.568756103516, 0.790027856826782, -0.0610615275800228, 0.0485852807760239, -561.7421875, 1022.52294921875, 181.339141845703, -43.667552947998, 34.745288848877, -401.724395751953, -31.2284240722656, 150.159515380859, 207.997283935547, 330.086364746094, 1584.26513671875
InChI%3D1S%2FC19H18N6O6S2.Na%2Fc1-24-19%2821-22-23-24%2933-8-11-7-32-17-12%2816%2828%2925%2817%2913%2811%2918%2829%2930%2920-15%2827%2914%2831-9-26%2910-5-3-2-4-6-10%3B%2Fh2-6%2C9%2C12%2C14%2C17H%2C7-8H2%2C1H3%2C%28H%2C20%2C27%29%28H%2C29%2C30%29%3B%2Fq%3B%2B1%2Fp-1%2Ft12%3F%2C14-%2C17-%3B%2Fm1.%2Fs1, , , , , 34.1725196838379, , 12.0, , , , 85.5874786376953, , , 1.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC17H15N5O%2Fc1-3-21%2812%282%2923%2915-6-4-5-13%289-15%2916-7-8-19-17-14%2810-18%2911-20-22%2816%2917%2Fh4-9%2C11H%2C3H2%2C1-2H3, 460.403289794922, 0.160936400294304, 413.908325195312, 58.2104606628418, 25.9157257080078, 12.7627153396606, 6.0, 0.222534462809563, 5.7016077041626, 0.116708606481552, 48.2242736816406, 0.323436141014099, 0.676563858985901, 1.0, 0.352351516485214, -0.564247131347656, 1.18029236793518, 191.533966064453, 400.650848388672, 0.777465522289276, -0.0619038976728916, 0.0363938957452774, -334.138580322266, 698.951232910156, 113.42350769043, -36.6585464477539, 21.5519123077393, -197.871795654297, -21.7086353302002, 131.781539916992, 209.116882324219, 237.259353637695, 1033.08984375
InChI%3D1S%2FC12H13NO2%2Fc1-12%289-6-4-3-5-7-9%298-10%2814%2913%282%2911%2812%2915%2Fh3-7H%2C8H2%2C1-2H3, 338.675384521484, 0.248685017228127, 132.472732543945, 37.1990966796875, 18.1076908111572, 5.61884784698486, 3.0, 0.186419025063515, 10.7508811950684, 0.195282801985741, 32.4923095703125, 0.320616334676743, 0.679383635520935, 0.0, 0.147393137216568, -0.36077082157135, 0.76447069644928, 133.46533203125, 282.812072753906, 0.813580989837646, -0.0569361969828606, 0.032425120472908, -150.180740356445, 318.231872558594, 55.5586013793945, -23.7012519836426, 13.4978446960449, -62.516845703125, -9.86629581451416, 77.6020278930664, 149.346725463867, 117.728271484375, 468.41259765625
InChI%3D1S%2FC14H16N2O4%2Fc1-4-20-14%2819%2911-7%282%295-9-10%286-17%2915-16-13%2818%2912%289%298%2811%293%2Fh5%2C17H%2C4%2C6H2%2C1-3H3%2C%28H%2C16%2C18%29, 383.321136474609, 0.215580120682716, 366.640533447266, 67.1478958129883, 21.6853122711182, 14.9634962081909, 5.0, 0.30336132645607, 6.49556684494019, 0.162624105811119, 40.7166862487793, 0.32959508895874, 0.67040491104126, 2.0, 0.669974446296692, -0.595351755619049, 1.21096086502075, 181.357666015625, 368.886169433594, 0.696638643741608, -0.0726107060909271, 0.0494222715497017, -327.588653564453, 666.32373046875, 99.7909393310547, -39.9535942077637, 27.194299697876, -180.253631591797, -21.9842185974121, 166.922714233398, 187.528503417969, 202.977340698242, 993.912414550781
InChI%3D1S%2FC25H22O10%2Fc1-32-17-6-11%282-4-14%2817%2928%2924-20%2810-26%2933-16-5-3-12%287-18%2816%2934-24%2925-23%2831%2922%2830%2921-15%2829%298-13%2827%299-19%2821%2935-25%2Fh2-9%2C20%2C23-29%2C31H%2C10H2%2C1H3%2Ft20%3F%2C23-%2C24-%2C25%3F%2Fm0%2Fs1, 438.018524169922, 0.105438403785229, 1439.73205566406, 128.587951660156, 32.6725540161133, 41.3332977294922, 3.0, 0.441114783287048, 2.62141466140747, 0.0584696345031261, 66.6894454956055, 0.371068894863129, 0.628931105136871, 5.0, 0.888612568378448, -1.38290846347809, 2.3439154624939, 290.820098876953, 492.916015625, 0.558885216712952, -0.0967789441347122, 0.0672915205359459, -1083.83520507812, 1837.01123046875, 227.926208496094, -75.8491592407227, 52.7387924194336, -849.440856933594, -59.4457206726074, 345.717590332031, 202.095932006836, 386.316070556641, 2920.84643554688
InChI%3D1S%2FC20H22ClN%2Fc21-20-10-8-17%289-11-20%2916-19%2818-6-2-1-3-7-18%2912-15-22-13-4-5-14-22%2Fh1-3%2C6-12H%2C4-5%2C13-16H2, 625.3876953125, 0.257143557071686, 301.454620361328, 38.8550033569336, 26.450553894043, 12.7013645172119, 1.0, 0.00946968700736761, 1.53742110729218, 0.0624151863157749, 53.1494445800781, 0.350038230419159, 0.649961769580841, 0.0, 0.294431030750275, -0.407273799180984, 0.756238520145416, 221.00244140625, 410.364135742188, 0.99053031206131, -0.0296780727803707, 0.0318630412220955, -257.139038085938, 477.463714599609, 139.533554077148, -18.7377433776855, 20.117259979248, -162.348999023438, -11.8303842544556, 5.97884368896484, 189.361694335938, 259.090179443359, 734.602722167969
InChI%3D1S%2FC18H27NO2%2Fc1-4-14%282%2917%2815-8-6-5-7-9-15%2918%2820%2921-16-10-12-19%283%2913-11-16%2Fh5-9%2C14%2C16-17H%2C4%2C10-13H2%2C1-3H3, 576.183776855469, 0.212756752967834, 424.289520263672, 31.952112197876, 34.3705902099609, 11.9325580596924, 3.0, 0.0417362563312054, 0.945214986801147, 0.183964446187019, 52.3874092102051, 0.198958873748779, 0.801041126251221, 0.0, 0.277700811624527, -0.291486769914627, 1.17357361316681, 119.629776000977, 481.649139404297, 0.958263754844666, -0.0201351102441549, 0.0330051407217979, -175.264846801758, 705.645080566406, 71.9308624267578, -12.1068172454834, 19.8452949523926, -105.383056640625, -7.27957391738892, 25.0951328277588, 362.019378662109, 289.605499267578, 880.909912109375
InChI%3D1S%2FC17H21N4O9P%2Fc1-7-3-9-10%284-8%287%292%2921%2815-13%2818-9%2916%2825%2920-17%2826%2919-15%295-11%2822%2914%2824%2912%2823%296-30-31%2827%2C28%2929%2Fh3-4%2C11-12%2C14%2C22-24H%2C5-6H2%2C1-2H3%2C%28H%2C20%2C25%2C26%29%28H2%2C27%2C28%2C29%29%2Ft11-%2C12%2B%2C14-%2Fm0%2Fs1, 341.395355224609, 0.0942174047231674, 1130.79382324219, 104.86141204834, 44.7885894775391, 27.084156036377, 13.0, 0.478055268526077, 1.52406024932861, 0.108798392117023, 63.1714096069336, 0.359336107969284, 0.640663862228394, 9.0, 0.071922242641449, -1.48247647285461, 2.64312195777893, 235.035781860352, 419.047607421875, 0.5219447016716, -0.0970114916563034, 0.0633066147565842, -969.663269042969, 1728.82214355469, 153.733001708984, -63.4536056518555, 41.4078025817871, -634.240600585938, -41.5039482116699, 312.688018798828, 184.011825561523, 274.092071533203, 2698.4853515625
InChI%3D1S%2FC21H25N5O8S2%2Fc1-21%282%2914%2818%2829%2930%2926-16%2828%2913%2817%2826%2935-21%2922-15%2827%2912%2811-7-5-4-6-8-11%2923-19%2831%2924-9-10-25%2820%2824%2932%2936%283%2C33%2934%2Fh4-8%2C12-14%2C17H%2C9-10H2%2C1-3H3%2C%28H%2C22%2C27%29%28H%2C23%2C31%29%28H%2C29%2C30%29%2Ft12-%2C13%3F%2C14%2B%2C17-%2Fm1%2Fs1, 565.53271484375, 0.0921445339918137, 1584.46716308594, 100.511657714844, 47.5401763916016, 26.51780128479, 13.0, 0.327303379774094, 1.58762395381927, 0.0793184340000153, 71.3458251953125, 0.403583347797394, 0.596416652202606, 3.0, 0.404102146625519, -1.51701462268829, 2.2418487071991, 339.290496826172, 501.404510498047, 0.672696590423584, -0.082038015127182, 0.0375198051333427, -1275.3466796875, 1884.71105957031, 285.239837646484, -68.9689483642578, 31.5427131652832, -1072.17761230469, -57.9818496704102, 275.162322998047, 162.113998413086, 421.528259277344, 3160.0576171875
InChI%3D1S%2FC23H32N2O%2Fc1-18%282%2925%285%2C19%283%294%2917-16-23%2822%2824%2926%2C20-12-8-6-9-13-20%2921-14-10-7-11-15-21%2Fh6-15%2C18-19H%2C16-17H2%2C1-5H3%2C%28H-%2C24%2C26%29%2Fp%2B1, 644.148071289062, 0.182628005743027, 739.261169433594, 57.3232650756836, 38.7158317565918, 25.543083190918, 2.0, 0.10479561239481, 5.6899356842041, 0.115177564322948, 65.4861679077148, 0.249579817056656, 0.750420153141022, 2.0, 3.85506892204285, -0.474871158599854, 1.42781138420105, 179.586212158203, 539.968017578125, 0.895204365253448, -0.0303309746086597, 0.049333993345499, -341.695556640625, 1027.3876953125, 129.222015380859, -21.8247814178467, 35.4984817504883, -245.86848449707, -15.7041139602661, 75.4061279296875, 360.381805419922, 388.536254882812, 1369.08325195312
InChI%3D1S%2FC29H44O3%2Fc1-3-4-5-6-7-8-9-10-11-28%2831%2932-27-17-16-26-25-14-12-21-20-22%2830%2913-15-23%2821%2924%2825%2918-19-29%2826%2C27%292%2Fh13%2C15%2C20%2C24-27%2C30H%2C3-12%2C14%2C16-19H2%2C1-2H3%2Ft24-%2C25%3F%2C26%2B%2C27%2B%2C29%2B%2Fm1%2Fs1, 709.25537109375, 0.181301772594452, 1116.05151367188, 54.3152847290039, 50.9751091003418, 24.4292259216309, 2.0, 0.132260620594025, 6.72773933410645, 0.131669551134109, 82.7848892211914, 0.159597367048264, 0.840402662754059, 1.0, 2.32714653015137, -0.317245811223984, 1.67054271697998, 130.448486328125, 686.911376953125, 0.867739379405975, -0.029885632917285, 0.036566473543644, -259.304016113281, 1365.4345703125, 106.623352050781, -24.427318572998, 29.8879680633545, -211.944686889648, -19.9659099578857, 108.104530334473, 556.462890625, 561.453796386719, 1624.73864746094
InChI%3D1S%2FC19H21N%2Fc1-20-14-6-11-19-17-9-4-2-7-15%2817%2912-13-16-8-3-5-10-18%2816%2919%2Fh2-5%2C7-10%2C12-13%2C19-20H%2C6%2C11%2C14H2%2C1H3, 584.222534179688, 0.28889462351799, 275.527435302734, 32.5438194274902, 23.6173477172852, 13.4069299697876, 1.0, 0.0101795699447393, 1.73576438426971, 0.110164158046246, 48.542652130127, 0.283675849437714, 0.716324150562286, 1.0, 2.03981637954712, -0.313208729028702, 0.790899097919464, 167.434219360352, 422.796600341797, 0.989820420742035, -0.0166529677808285, 0.0384844765067101, -184.865432739258, 466.813018798828, 98.824836730957, -9.82909393310547, 22.7147235870361, -109.113273620605, -5.80143404006958, 6.00829601287842, 255.362365722656, 249.547576904297, 651.678466796875
InChI%3D1S%2FC22H28NO3.BrH%2Fc1-3-23%282%2916-10-15-20%2817-23%2926-21%2824%2922%2825%2C18-11-6-4-7-12-18%2919-13-8-5-9-14-19%3B%2Fh4-9%2C11-14%2C20%2C25H%2C3%2C10%2C15-17H2%2C1-2H3%3B1H%2Fq%2B1%3B%2Fp-1, , , , , 36.1237945556641, , 3.0, , , , 63.9462051391602, , , 1.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC10H12N4OS%2Fc1-7%2815%2913-9-4-2-8%283-5-9%296-12-14-10%2811%2916%2Fh2-6H%2C1H3%2C%28H%2C13%2C15%29%28H3%2C11%2C14%2C16%29, 371.850646972656, 0.230304032564163, 204.775299072266, 54.087474822998, 17.3784847259521, 10.2245979309082, 5.0, 0.205940991640091, 7.26058864593506, 0.144929900765419, 33.7035140991211, 0.382361710071564, 0.617638289928436, 3.0, 0.823979616165161, -0.578077673912048, 0.933783054351807, 179.056533813477, 289.234436035156, 0.794058978557587, -0.0688751637935638, 0.0466245524585247, -270.708557128906, 437.282165527344, 83.8505554199219, -32.2536163330078, 21.8338565826416, -126.770370483398, -15.104076385498, 96.4403076171875, 110.177886962891, 135.445861816406, 707.99072265625
InChI%3D1S%2FC22H29N3S2%2Fc1-3-26-18-9-10-22-20%2817-18%2925%2819-7-4-5-8-21%2819%2927-22%2912-6-11-24-15-13-23%282%2914-16-24%2Fh4-5%2C7-10%2C17H%2C3%2C6%2C11-16H2%2C1-2H3, 713.2255859375, 0.203493982553482, 584.75634765625, 39.7086791992188, 42.2030029296875, 16.9154529571533, 3.0, 0.0207051169127226, 1.36050009727478, 0.0434892661869526, 67.1569976806641, 0.260543465614319, 0.739456534385681, 0.0, 0.0, -0.388432592153549, 1.10242259502411, 189.755172729492, 538.550048828125, 0.979294896125793, -0.0226318631321192, 0.0318901687860489, -282.897491455078, 802.900085449219, 138.199676513672, -16.4829044342041, 23.2257766723633, -206.035705566406, -12.004584312439, 15.0796451568604, 348.794860839844, 392.228790283203, 1085.79760742188
InChI%3D1S%2FC18H19N3O5S%2Fc1-2-3-10-8-27-17-13%2816%2824%2921%2817%2914%2810%2918%2825%2926%2920-15%2823%2912%2819%299-4-6-11%2822%297-5-9%2Fh2-7%2C12-13%2C17%2C22H%2C8%2C19H2%2C1H3%2C%28H%2C20%2C23%29%28H%2C25%2C26%29%2Fb3-2%2B%2Ft12-%2C13-%2C17-%2Fm1%2Fs1, , , , , 27.60693359375, , 7.0, , , , 54.5590667724609, , , 4.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC25H28O3%2Fc1-25-14-13-20-19-10-8-18%2828-24%2827%2916-5-3-2-4-6-16%2915-17%2819%297-9-21%2820%2922%2825%2911-12-23%2825%2926%2Fh2-6%2C8%2C10%2C15%2C20-23%2C26H%2C7%2C9%2C11-14H2%2C1H3%2Ft20-%2C21%3F%2C22%2B%2C23%2B%2C25%3F%2Fm1%2Fs1, 625.436950683594, 0.226369380950928, 593.244567871094, 55.154468536377, 29.1109676361084, 19.6626453399658, 2.0, 0.126708015799522, 5.42815732955933, 0.172272309660912, 62.4090309143066, 0.331915467977524, 0.668084561824799, 1.0, 1.03478682041168, -0.574621319770813, 1.15660655498505, 237.71223449707, 478.470855712891, 0.873291969299316, -0.0386768318712711, 0.0383348576724529, -411.534057617188, 828.342102050781, 170.245483398438, -27.6996917724609, 27.4547748565674, -294.733734130859, -19.8380508422852, 90.7461395263672, 240.758605957031, 342.672729492188, 1239.87609863281
InChI%3D1S%2FC16H19ClO2%2Fc17-15-9-13-11%286-7-12%2813%2916%2818%2919%298-14%2815%2910-4-2-1-3-5-10%2Fh8-10%2C12H%2C1-7H2%2C%28H%2C18%2C19%29, 423.521606445312, 0.269332200288773, 244.357040405273, 53.4462852478027, 22.1489334106445, 10.9778347015381, 2.0, 0.219543874263763, 9.03558444976807, 0.216745004057884, 44.6130676269531, 0.324902355670929, 0.675097644329071, 1.0, 6.44825553894043, -0.39935302734375, 0.829794764518738, 176.311218261719, 366.347869873047, 0.780456125736237, -0.0612107627093792, 0.0372788533568382, -216.712554931641, 450.295684814453, 95.676887512207, -33.2165756225586, 20.2297077178955, -117.601036071777, -18.025276184082, 119.137474060059, 190.036636352539, 198.801986694336, 667.008239746094
InChI%3D1S%2FC22H23ClN6O%2Fc1-2-3-8-20-24-21%2823%2919%2814-30%2929%2820%2913-15-9-11-16%2812-10-15%2917-6-4-5-7-18%2817%2922-25-27-28-26-22%2Fh4-7%2C9-12%2C30H%2C2-3%2C8%2C13-14H2%2C1H3%2C%28H%2C25%2C26%2C27%2C28%29, 702.652893066406, 0.154204562306404, 1069.48999023438, 82.9823226928711, 33.4430046081543, 31.3675632476807, 7.0, 0.124786786735058, 4.28178119659424, 0.0831378325819969, 67.6389999389648, 0.343856781721115, 0.656143248081207, 6.0, 1.67181372642517, -0.869564354419708, 1.65929186344147, 276.060668945312, 526.775573730469, 0.875213205814362, -0.0546953193843365, 0.0486661344766617, -698.117736816406, 1332.1396484375, 221.631500244141, -43.9113845825195, 39.0709381103516, -560.474243164062, -35.2536506652832, 100.183349609375, 250.714874267578, 422.914489746094, 2030.25732421875
InChI%3D1S%2FC21H21ClN2O8%2Fc1-24%282%2914-7-5-6-10%2816%2827%2912-9%2825%294-3-8%2822%2911%2812%2915%286%2926%2918%2829%2921%287%2C32%2919%2830%2913%2817%2814%2928%2920%2823%2931%2Fh3-4%2C6-7%2C14-15%2C25-26%2C28-29%2C32H%2C5H2%2C1-2H3%2C%28H2%2C23%2C31%29%2Ft6-%2C7-%2C14%3F%2C15-%2C21%3F%2Fm0%2Fs1, 396.199554443359, 0.107386030256748, 930.009216308594, 133.372543334961, 22.9005184173584, 29.093017578125, 9.0, 0.459395885467529, 2.63007974624634, 0.0615347102284431, 59.091480255127, 0.514509797096252, 0.485490202903748, 7.0, 0.398853242397308, -1.83497905731201, 1.73148190975189, 377.075469970703, 355.807525634766, 0.540604114532471, -0.127818301320076, 0.0541650913655758, -1344.82495117188, 1268.9736328125, 276.352203369141, -93.6758575439453, 39.6966743469238, -985.599365234375, -68.6534423828125, 336.683441162109, -21.267951965332, 260.765289306641, 2613.79858398438
InChI%3D1S%2FC19H28O2%2Fc1-18-9-7-15-14-6-4-13%2820%2911-12%2814%293-5-16%2815%2917%2818%298-10-19%2818%2C2%2921%2Fh11%2C14-17%2C21H%2C3-10H2%2C1-2H3%2Ft14%3F%2C15-%2C16%3F%2C17%2B%2C18%2B%2C19%2B%2Fm1%2Fs1, 440.468688964844, 0.311105579137802, 277.952087402344, 39.3912506103516, 31.5677967071533, 9.08139610290527, 2.0, 0.160800859332085, 5.19192123413086, 0.168385460972786, 53.7142028808594, 0.19369412958622, 0.806305885314941, 1.0, 3.27802777290344, -0.242374286055565, 1.00895059108734, 101.663833618164, 423.204071044922, 0.839199125766754, -0.0420848727226257, 0.032964963465929, -127.214485168457, 529.565795898438, 53.3600845336914, -22.0889987945557, 17.3022499084473, -66.7708053588867, -11.593807220459, 84.3992156982422, 321.540252685547, 222.126235961914, 656.7802734375
InChI%3D1S%2FC18H29NO2%2Fc1-18%282%2C3%2919-12-15%2820%2913-21-17-11-7-6-10-16%2817%2914-8-4-5-9-14%2Fh6-7%2C10-11%2C14-15%2C19-20H%2C4-5%2C8-9%2C12-13H2%2C1-3H3, 535.494750976562, 0.24053318798542, 437.337951660156, 36.9043998718262, 34.2790031433105, 11.6667861938477, 2.0, 0.077860489487648, 7.58307409286499, 0.130091264843941, 53.7209968566895, 0.197712868452072, 0.802287101745605, 2.0, 1.58283698558807, -0.319598764181137, 1.29688048362732, 114.813659667969, 465.895416259766, 0.922139525413513, -0.0289539322257042, 0.0345966480672359, -185.593887329102, 753.110229492188, 66.6733322143555, -16.8138103485107, 20.0905876159668, -107.776054382324, -9.76393222808838, 45.2142906188965, 351.081756591797, 270.549682617188, 938.7041015625
InChI%3D1S%2FC15H11N3O3%2Fc19-14-9-16-15%2810-4-2-1-3-5-10%2912-8-11%2818%2820%2921%296-7-13%2812%2917-14%2Fh1-8H%2C9H2%2C%28H%2C17%2C19%29, 458.043121337891, 0.235188916325569, 245.12532043457, 64.4687271118164, 15.9212770462036, 15.0047378540039, 3.0, 0.189431950449944, 8.58002662658691, 0.148735821247101, 39.4407234191895, 0.479096323251724, 0.520903646945953, 1.0, 5.56725692749023, -0.706024587154388, 0.767634332180023, 270.732086181641, 294.356964111328, 0.810568034648895, -0.0670971274375916, 0.0469888299703598, -398.966766357422, 433.781768798828, 152.987731933594, -37.9158515930176, 26.5528736114502, -225.451751708984, -21.4258327484131, 107.045913696289, 23.6248664855957, 166.337890625, 832.74853515625
InChI%3D1S%2FC17H19N3%2Fc1-3-7-15%288-4-1%2913-20%2814-17-18-11-12-19-17%2916-9-5-2-6-10-16%2Fh1-10H%2C11-14H2%2C%28H%2C18%2C19%29, 570.896911621094, 0.193937480449677, 374.673522949219, 41.0587196350098, 24.7309322357178, 14.7954120635986, 3.0, 0.054255299270153, 4.71234226226807, 0.0911981537938118, 45.8890686035156, 0.273899048566818, 0.726100981235504, 1.0, 0.349025756120682, -0.387863516807556, 1.02821850776672, 165.338623046875, 438.309417724609, 0.945744693279266, -0.0274145174771547, 0.0406031273305416, -234.133041381836, 620.682067871094, 99.8063278198242, -16.5487194061279, 24.5099983215332, -141.333953857422, -9.98960208892822, 32.7511024475098, 272.970794677734, 264.584625244141, 854.815124511719
InChI%3D1S%2FC18H18ClN3O%2Fc1-21-8-10-22%2811-9-21%2918-14-12-13%2819%296-7-16%2814%2923-17-5-3-2-4-15%2817%2920-18%2Fh2-7%2C12H%2C8-11H2%2C1H3, 581.55908203125, 0.203027307987213, 374.182373046875, 44.1313362121582, 27.2937259674072, 13.3509788513184, 3.0, 0.0500355735421181, 3.31886076927185, 0.0789462327957153, 49.9642753601074, 0.339655846357346, 0.660344123840332, 0.0, 0.148965150117874, -0.51354569196701, 0.998413145542145, 207.934051513672, 404.25634765625, 0.94996440410614, -0.0364638119935989, 0.0356237888336182, -314.387725830078, 611.218933105469, 127.295227050781, -22.3227958679199, 21.8085403442383, -192.465148925781, -13.6658010482788, 30.6312980651855, 196.322296142578, 247.481857299805, 925.606689453125
InChI%3D1S%2FC16H16ClN3O4.H2O%2Fc17-9-6-7-10-12%2815%2822%2920%2810%2913%289%2916%2823%2924%2919-14%2821%2911%2818%298-4-2-1-3-5-8%3B%2Fh1-5%2C10-12H%2C6-7%2C18H2%2C%28H%2C19%2C21%29%28H%2C23%2C24%29%3B1H2%2Ft10-%2C11-%2C12%3F%3B%2Fm1.%2Fs1, , , , , 22.7377262115479, , 8.0, , , , 49.6522750854492, , , 4.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC13H8F2O3%2Fc14-8-2-3-9%2811%2815%296-8%297-1-4-12%2816%2910%285-7%2913%2817%2918%2Fh1-6%2C16H%2C%28H%2C17%2C18%29, 230.339706420898, 0.229325607419014, 210.162658691406, 88.0661697387695, 12.1096563339233, 17.6090507507324, 2.0, 0.550962567329407, 7.69996976852417, 0.187000125646591, 31.7343444824219, 0.490618973970413, 0.509381055831909, 2.0, 7.80395698547363, -0.769280314445496, 0.798698842525482, 251.669509887695, 261.293762207031, 0.449037432670593, -0.104760095477104, 0.0669211521744728, -394.612518310547, 409.703155517578, 129.097213745117, -53.7380790710449, 34.3280944824219, -202.421722412109, -27.5656604766846, 282.62353515625, 9.62425231933594, 134.034088134766, 804.315673828125
InChI%3D1S%2FC22H25N2OS.C10H16O4S%2Fc25-22-23%2814-17-8-3-1-4-9-17%2919-16-26-13-7-12-20%2826%2921%2819%2924%2822%2915-18-10-5-2-6-11-18%3B1-9%282%297-3-4-10%289%2C8%2811%295-7%296-15%2812%2C13%2914%2Fh1-6%2C8-11%2C19-21H%2C7%2C12-16H2%3B7H%2C3-6H2%2C1-2H3%2C%28H%2C12%2C13%2C14%29%2Fq%2B1%3B%2Fp-1, , , , , 60.4582786560059, , 7.0, , , , 95.0017166137695, , , 0.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC10H11I2NO3%2Fc1-2-3-16-9%2814%296-13-4-7%2811%2910%2815%298%2812%295-13%2Fh4-5H%2C2-3%2C6H2%2C1H3, 487.014953613281, 0.223944500088692, 223.567199707031, 44.2369346618652, 29.3901042938232, 6.61140441894531, 4.0, 0.11649414151907, 2.78067064285278, 0.195883467793465, 41.8078956604004, 0.476608395576477, 0.523391604423523, 0.0, 0.443539500236511, -0.670003771781921, 0.735770463943481, 262.720855712891, 288.509185791016, 0.883505880832672, -0.0584928616881371, 0.0217584501951933, -369.326202392578, 405.578765869141, 144.819625854492, -32.2430229187012, 11.9939117431641, -203.583694458008, -17.7733211517334, 64.2150726318359, 25.7883205413818, 159.034927368164, 774.904968261719
InChI%3D1S%2FC20H14O4%2Fc21-15-9-5-13%286-10-15%2920%2814-7-11-16%2822%2912-8-14%2918-4-2-1-3-17%2818%2919%2823%2924-20%2Fh1-12%2C21-22H, 427.216125488281, 0.195106759667397, 407.178161621094, 80.3035278320312, 18.178897857666, 21.0556354522705, 2.0, 0.312894374132156, 6.88440275192261, 0.159760817885399, 47.7431030273438, 0.429803252220154, 0.570196747779846, 2.0, 1.26108980178833, -0.79392808675766, 1.05326151847839, 267.235290527344, 354.526641845703, 0.687105596065521, -0.0746894553303719, 0.0544653236865997, -493.63427734375, 654.8779296875, 166.15673828125, -46.4390640258789, 33.8644638061523, -306.923004150391, -28.8740406036377, 194.545822143555, 87.2913360595703, 220.431167602539, 1148.51220703125
InChI%3D1S%2FC13H16N2O2%2Fc1-2-13%288-7-11%2816%2915-12%2813%2917%299-3-5-10%2814%296-4-9%2Fh3-6H%2C2%2C7-8%2C14H2%2C1H3%2C%28H%2C15%2C16%2C17%29, 344.316986083984, 0.228686317801476, 202.972640991211, 55.1123733520508, 16.9228973388672, 10.0722675323486, 4.0, 0.249503880739212, 7.71758127212524, 0.174144014716148, 36.019100189209, 0.360093355178833, 0.639906644821167, 2.0, 0.26287654042244, -0.542645275592804, 0.964311897754669, 165.20573425293, 293.580108642578, 0.750496089458466, -0.0722737982869148, 0.0478527881205082, -248.957946777344, 442.412628173828, 75.7940444946289, -33.1581916809082, 21.9541816711426, -114.218383789062, -15.2125091552734, 114.468841552734, 128.374374389648, 134.690383911133, 691.370544433594
InChI%3D1S%2FC9H5I2NO%2Fc10-6-4-7%2811%299%2813%298-5%286%292-1-3-12-8%2Fh1-4%2C13H, 399.804779052734, 0.436405926942825, 77.0377655029297, 39.5559501647949, 13.9660348892212, 7.78621196746826, 1.0, 0.151699364185333, 12.117636680603, 0.266212046146393, 31.7759647369385, 0.576334834098816, 0.423665165901184, 1.0, 7.88557958602905, -0.471801578998566, 0.346822530031204, 271.627075195312, 199.673736572266, 0.848300635814667, -0.0488759316504002, 0.035053376108408, -222.360473632812, 163.457733154297, 128.018051147461, -23.0352649688721, 16.5206851959229, -104.798667907715, -10.8565397262573, 71.4960327148438, -71.9533309936523, 94.1063919067383, 385.818206787109
InChI%3D1S%2FC20H26N2%2Fc1-20%282%2916-10-5-7-12-18%2816%2922%2815-9-14-21%283%294%2919-13-8-6-11-17%2819%2920%2Fh5-8%2C10-13H%2C9%2C14-15H2%2C1-4H3, 626.420776367188, 0.259041488170624, 358.156951904297, 29.5628414154053, 32.3833808898926, 12.7967624664307, 2.0, 0.011433937586844, 1.23596298694611, 0.053398922085762, 54.7366180419922, 0.251840174198151, 0.748159825801849, 0.0, 0.163018509745598, -0.300250083208084, 0.891974627971649, 159.582565307617, 474.083465576172, 0.988566040992737, -0.014783869497478, 0.0318697951734066, -190.258270263672, 565.214050292969, 101.122055053711, -9.3680362701416, 20.1948051452637, -120.560211181641, -5.93620634078979, 7.24529790878296, 314.500915527344, 300.410614013672, 755.472290039062
InChI%3D1S%2FC18H18N6O5S2%2Fc1-23-18%2820-21-22-23%2931-8-10-7-30-16-11%2815%2827%2924%2816%2912%2810%2917%2828%2929%2919-14%2826%2913%2825%299-5-3-2-4-6-9%2Fh2-6%2C11%2C13%2C16%2C25H%2C7-8H2%2C1H3%2C%28H%2C19%2C26%29%28H%2C28%2C29%29%2Ft11%3F%2C13-%2C16-%2Fm1%2Fs1, , , , , 31.4337253570557, , 11.0, , , , 60.0922737121582, , , 3.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC10H13NO4%2Fc1-10%2811%2C9%2814%2915%295-6-2-3-7%2812%298%2813%294-6%2Fh2-4%2C12-13H%2C5%2C11H2%2C1H3%2C%28H%2C14%2C15%29%2Ft10-%2Fm0%2Fs1, 217.60954284668, 0.196810781955719, 171.573211669922, 70.0946960449219, 14.5096912384033, 9.01586246490479, 3.0, 0.467702567577362, 5.89640474319458, 0.153535559773445, 30.5763092041016, 0.435236930847168, 0.564763069152832, 4.0, 0.342822521924973, -0.791155338287354, 1.02660250663757, 177.930053710938, 230.881896972656, 0.532297432422638, -0.11751339584589, 0.0539461076259613, -323.433746337891, 419.687377929688, 72.7399368286133, -48.0408782958984, 22.0538139343262, -132.223587036133, -19.6396865844727, 191.202407836914, 52.9518394470215, 94.3872756958008, 743.12109375
InChI%3D1S%2FC19H21NO%2Fc1-20%282%2913-7-11-17-16-9-4-3-8-15%2816%2914-21-19-12-6-5-10-18%2817%2919%2Fh3-6%2C8-12H%2C7%2C13-14H2%2C1-2H3, 650.732177734375, 0.273071020841599, 408.633758544922, 40.7321357727051, 26.8533477783203, 16.8802070617676, 1.0, 0.0395405441522598, 4.33165121078491, 0.0672272071242332, 49.344654083252, 0.285319536924362, 0.71468049287796, 0.0, 0.583520531654358, -0.355391710996628, 0.890200257301331, 193.310195922852, 484.211578369141, 0.960459470748901, -0.0233461167663336, 0.0367731861770153, -240.785629272461, 603.130065917969, 130.971862792969, -15.8175020217896, 24.9146327972412, -163.137496948242, -10.7167015075684, 26.7895793914795, 290.901397705078, 328.063873291016, 843.915710449219
InChI%3D1S%2FC17H19N3O%2Fc1-13-5-7-14%288-6-13%2920%2812-17-18-9-10-19-17%2915-3-2-4-16%2821%2911-15%2Fh2-8%2C11%2C21H%2C9-10%2C12H2%2C1H3%2C%28H%2C18%2C19%29, 473.141418457031, 0.227332293987274, 359.703277587891, 49.0357933044434, 24.7309322357178, 13.813982963562, 3.0, 0.151415020227432, 7.96322393417358, 0.137396737933159, 46.6910667419434, 0.270042598247528, 0.729957401752472, 2.0, 3.01518130302429, -0.428043454885483, 1.15705263614655, 150.566345214844, 406.998840332031, 0.848584949970245, -0.0435110479593277, 0.0444352515041828, -238.662124633789, 645.132263183594, 83.9505462646484, -24.2602443695068, 24.7755489349365, -133.069686889648, -13.5266675949097, 84.4237442016602, 256.432495117188, 226.928375244141, 883.794372558594
InChI%3D1S%2FC24H31FO6%2Fc1-13-9-18-17-6-5-15-10-16%2827%297-8-21%2815%2C3%2923%2817%2C25%2919%2828%2911-22%2818%2C4%2924%2813%2C30%2920%2829%2912-31-14%282%2926%2Fh7-8%2C10%2C13%2C17-19%2C28%2C30H%2C5-6%2C9%2C11-12H2%2C1-4H3%2Ft13-%2C17-%2C18%3F%2C19-%2C21-%2C22-%2C23%3F%2C24-%2Fm0%2Fs1, 500.857421875, 0.14699375629425, 821.006530761719, 63.3816947937012, 39.8824157714844, 14.397744178772, 6.0, 0.236116200685501, 1.87961077690125, 0.0975240096449852, 68.2795867919922, 0.279181867837906, 0.720818161964417, 2.0, 0.404843807220459, -0.739664077758789, 1.90973460674286, 183.051803588867, 472.620452880859, 0.763883829116821, -0.0631762966513634, 0.0334904380142689, -484.977203369141, 1252.16003417969, 120.021987915039, -41.4229431152344, 21.9587516784668, -317.986083984375, -27.1598739624023, 154.814834594727, 289.568634033203, 309.884124755859, 1737.13720703125
InChI%3D1S%2FC3H9O6P%2Fc4-1-3%285%292-9-10%286%2C7%298%2Fh3-5H%2C1-2H2%2C%28H2%2C6%2C7%2C8%29, 119.942993164062, 0.208977982401848, 127.879753112793, 70.749885559082, 20.1928634643555, 8.54805755615234, 6.0, 0.651246666908264, 6.40971755981445, 0.238493755459785, 19.7231369018555, 0.425544321537018, 0.574455678462982, 4.0, 0.621875703334808, -0.800897657871246, 1.08115708827972, 146.352890014648, 197.566375732422, 0.348753362894058, -0.133447155356407, 0.072269394993782, -275.444152832031, 371.830718994141, 50.3335762023926, -45.8950462341309, 24.8548374176025, -94.7305450439453, -15.7841901779175, 223.976257324219, 51.2134895324707, 67.9468841552734, 647.27490234375
InChI%3D1S%2FC25H30NO3.ClH%2Fc27-24%2825%2828%2C19-9-3-1-4-10-19%2920-11-5-2-6-12-20%2929-23-17-21-13-14-22%2818-23%2926%2821%2915-7-8-16-26%3B%2Fh1-6%2C9-12%2C21-23%2C28H%2C7-8%2C13-18H2%3B1H%2Fq%2B1%3B%2Fp-1%2Ft21-%2C22%2B%2C23%2B%3B, , , , , 38.3102111816406, , 3.0, , , , 69.6897888183594, , , 1.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC17H22I3N3O8%2Fc1-6%2828%2915%2829%2923-14-12%2819%299%2816%2830%2921-7%282-24%293-25%2911%2818%2910%2813%2814%2920%2917%2831%2922-8%284-26%295-27%2Fh6-8%2C24-28H%2C2-5H2%2C1H3%2C%28H%2C21%2C30%29%28H%2C22%2C31%29%28H%2C23%2C29%29, 427.939636230469, 0.101485304534435, 1153.86901855469, 113.015739440918, 38.7805557250977, 32.1385192871094, 11.0, 0.425139129161835, 3.76880288124084, 0.0566073842346668, 70.3554458618164, 0.462939381599426, 0.537060618400574, 8.0, 1.26604628562927, -1.79480719566345, 2.0821738243103, 344.622711181641, 399.800262451172, 0.574860870838165, -0.0938221365213394, 0.0579944364726543, -1336.095703125, 1550.01806640625, 256.545043945312, -69.8433532714844, 43.1723899841309, -994.620300292969, -51.9929962158203, 316.483337402344, 55.1775588989258, 297.620483398438, 2886.11376953125
InChI%3D1S%2FC7H4ClNO2%2Fc8-4-1-2-6-5%283-4%299-7%2810%2911-6%2Fh1-3H%2C%28H%2C9%2C10%29, 243.431182861328, 0.322178721427917, 68.9336013793945, 53.8651924133301, 9.55524158477783, 7.42358922958374, 2.0, 0.321631610393524, 11.0378675460815, 0.2025026679039, 21.2047576904297, 0.514191091060638, 0.485808908939362, 2.0, 2.15889978408813, -0.566589832305908, 0.53531539440155, 184.516479492188, 174.331588745117, 0.678368389606476, -0.092456728219986, 0.0576491244137287, -203.319671630859, 192.096893310547, 66.21337890625, -33.1779174804688, 20.68727684021, -72.9608688354492, -11.9058313369751, 115.416885375977, -10.1848878860474, 62.5585556030273, 395.416564941406
InChI%3D1S%2FC15H15NO2%2Fc1-10-6-5-9-13%2811%2810%292%2916-14-8-4-3-7-12%2814%2915%2817%2918%2Fh3-9%2C16H%2C1-2H3%2C%28H%2C17%2C18%29, 447.577270507812, 0.238590553402901, 256.833923339844, 47.3332595825195, 18.0161056518555, 12.4683713912964, 3.0, 0.173468187451363, 4.27392148971558, 0.212772443890572, 39.1058959960938, 0.362194299697876, 0.637805700302124, 2.0, 1.75983989238739, -0.497380495071411, 0.875861644744873, 196.132736206055, 345.379730224609, 0.826531827449799, -0.0448894016444683, 0.042519960552454, -269.337738037109, 474.289978027344, 106.208312988281, -24.3081703186035, 23.0250873565674, -145.849731445312, -13.1631774902344, 93.9351806640625, 149.246994018555, 187.027420043945, 743.627746582031
InChI%3D1S%2FC10H15NO.ClH%2Fc1-4-11%282%2C3%299-6-5-7-10%2812%298-9%3B%2Fh5-8H%2C4H2%2C1-3H3%3B1H, , , , , 21.5093116760254, , 0.0, , , , 32.3506889343262, , , 0.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC4H13NO7P2%2Fc5-3-1-2-4%286%2C13%287%2C8%299%2914%2810%2C11%2912%2Fh6H%2C1-3%2C5H2%2C%28H2%2C7%2C8%2C9%29%28H2%2C10%2C11%2C12%29, 140.991806030273, 0.146023988723755, 252.295593261719, 80.0440139770508, 30.4276905059814, 13.078311920166, 8.0, 0.659722089767456, 1.06460094451904, 0.141210898756981, 29.6823081970215, 0.415845513343811, 0.584154486656189, 6.0, 0.0, -1.0461493730545, 1.46956706047058, 172.302719116211, 242.040390014648, 0.340277880430222, -0.117004588246346, 0.0761783272027969, -433.464782714844, 608.904968261719, 71.3924407958984, -48.4800453186035, 31.5639667510986, -179.603149414062, -20.0873718261719, 273.351318359375, 69.7376708984375, 100.28776550293, 1042.36975097656
InChI%3D1S%2FC21H21ClN4OS%2Fc22-17-13-18-15%2812-20%2827%2923-18%2911-14%2817%295-6-25-7-9-26%2810-8-25%2921-16-3-1-2-4-19%2816%2928-24-21%2Fh1-4%2C11%2C13H%2C5-10%2C12H2%2C%28H%2C23%2C27%29, 621.799011230469, 0.182772293686867, 661.521606445312, 71.9759902954102, 33.7837600708008, 25.4450206756592, 5.0, 0.168335974216461, 7.15707731246948, 0.115179412066936, 62.578239440918, 0.377978771924973, 0.62202125787735, 2.0, 4.46665191650391, -0.719120979309082, 1.18342232704163, 282.598297119141, 465.058227539062, 0.831664025783539, -0.0507491789758205, 0.0455196127295494, -537.655517578125, 884.79345703125, 211.28645324707, -37.9429550170898, 34.0330352783203, -401.981658935547, -28.3682994842529, 125.857498168945, 182.459945678711, 347.703826904297, 1422.44897460938
InChI%3D1S%2FC16H20N2%2Fc1-18%282%2913-11-15%2814-8-4-3-5-9-14%2916-10-6-7-12-17-16%2Fh3-10%2C12%2C15H%2C11%2C13H2%2C1-2H3, 499.271240234375, 0.278888195753098, 229.617279052734, 32.4399108886719, 25.1641407012939, 10.8187780380249, 2.0, 0.0460868813097477, 1.66742897033691, 0.0753794983029366, 43.6958618164062, 0.243109330534935, 0.756890654563904, 0.0, 2.50465846061707, -0.269226372241974, 0.838202834129333, 127.241668701172, 396.151092529297, 0.95391309261322, -0.0224868133664131, 0.03949324041605, -140.911148071289, 438.709320068359, 66.5973663330078, -11.7694358825684, 20.6704769134521, -73.7518768310547, -6.16003751754761, 24.1215419769287, 268.909423828125, 207.342620849609, 579.620483398438
InChI%3D1S%2FC19H35N%2Fc1-3-9-16%2810-4-1%2919%2817-11-5-2-6-12-17%2915-18-13-7-8-14-20-18%2Fh16-20H%2C1-15H2, 554.217651367188, 0.283082276582718, 329.523529052734, 18.186243057251, 38.9222450256348, 8.60253429412842, 1.0, 0.0107247726991773, 1.70084202289581, 0.110431544482708, 57.8777542114258, 0.0511424466967583, 0.948857545852661, 1.0, 0.117262654006481, -0.056590098887682, 1.04992914199829, 28.6513252258301, 531.574645996094, 0.989275217056274, -0.00505290552973747, 0.027409428730607, -31.7032413482666, 588.197509765625, 16.0512161254883, -2.83076858520508, 15.3554735183716, -17.7609786987305, -1.58587002754211, 6.00829601287842, 502.923309326172, 297.801910400391, 619.900756835938
InChI%3D1S%2FC20H22N4O10S%2Fc1-9%2825%2933-10%282%2934-19%2828%2915-11%287-32-20%2821%2929%298-35-18-14%2817%2827%2924%2815%2918%2922-16%2826%2913%2823-30-3%2912-5-4-6-31-12%2Fh4-6%2C10%2C14%2C18H%2C7-8H2%2C1-3H3%2C%28H2%2C21%2C29%29%28H%2C22%2C26%29%2Fb23-13-%2Ft10%3F%2C14%3F%2C18-%2Fm1%2Fs1, , , , , 42.0845527648926, , 11.0, , , , 65.1894454956055, , , 3.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC2H6O3S2%2Fc3-7%284%2C5%292-1-6%2Fh6H%2C1-2H2%2C%28H%2C3%2C4%2C5%29, 245.118560791016, 0.331362515687943, 40.335075378418, 52.4010696411133, 15.3152418136597, 5.53791475296021, 3.0, 0.229327693581581, 8.52145576477051, 0.308970779180527, 15.7267580032349, 0.53691166639328, 0.46308833360672, 1.0, 7.11299896240234, -0.462284117937088, 0.398721814155579, 170.769088745117, 147.288986206055, 0.77067232131958, -0.110009543597698, 0.0547436065971851, -147.033203125, 126.816696166992, 54.3144874572754, -34.9894218444824, 17.4116458892822, -46.7650985717773, -11.1286687850952, 72.9395294189453, -23.4801006317139, 46.8464546203613, 273.849914550781
InChI%3D1S%2FC16H17N3O5S%2Fc1-7-6-25-15-11%2814%2822%2919%2815%2912%287%2916%2823%2924%2918-13%2821%2910%2817%298-2-4-9%2820%295-3-8%2Fh2-5%2C10-11%2C15%2C20H%2C6%2C17H2%2C1H3%2C%28H%2C18%2C21%29%28H%2C23%2C24%29%2Ft10-%2C11%3F%2C15-%2Fm1%2Fs1, , , , , 25.4205188751221, , 7.0, , , , 49.7054824829102, , , 4.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC5H4N4O%2Fc10-5-3-1-8-9-4%283%296-2-7-5%2Fh1-2H%2C%28H2%2C6%2C7%2C8%2C9%2C10%29, 188.264221191406, 0.278675228357315, 95.3396148681641, 57.8021469116211, 9.19924163818359, 9.72422409057617, 4.0, 0.446396827697754, 9.1585521697998, 0.177615687251091, 18.002758026123, 0.332817226648331, 0.667182803153992, 3.0, 6.86042308807373, -0.411240518093109, 0.824394226074219, 113.18138885498, 226.88932800293, 0.553603172302246, -0.0858863592147827, 0.0840846076607704, -139.850860595703, 280.352325439453, 38.4896774291992, -29.2074356079102, 28.5947132110596, -47.5591812133789, -9.93259334564209, 151.806488037109, 113.707931518555, 77.1584167480469, 420.203186035156
InChI%3D1S%2FC6H12O6%2Fc7-1-2-3%288%294%289%295%2810%296%2811%2912-2%2Fh2-11H%2C1H2%2Ft2%3F%2C3-%2C4%3F%2C5%2B%2C6%3F%2Fm0%2Fs1, 124.013648986816, 0.17404505610466, 159.589691162109, 74.6259689331055, 15.0344839096069, 8.884446144104, 6.0, 0.63269978761673, 1.20941174030304, 0.0943442583084106, 23.3735160827637, 0.379987359046936, 0.620012640953064, 5.0, 1.34825909137726, -0.857979238033295, 1.39993607997894, 128.297286987305, 209.338394165039, 0.367300182580948, -0.143089920282364, 0.077935203909874, -289.684387207031, 472.668365478516, 43.317741394043, -48.3122634887695, 26.3137073516846, -97.8077850341797, -16.3119430541992, 213.622024536133, 81.0411071777344, 70.6801071166992, 762.352783203125
InChI%3D1S%2FC8H15N3O7%2Fc1-11%2810-17%298%2816%299-4-6%2814%295%2813%293%282-12%2918-7%284%2915%2Fh3-7%2C12-15H%2C2H2%2C1H3%2C%28H%2C9%2C16%29%2Ft3%3F%2C4%3F%2C5-%2C6-%2C7%2B%2Fm1%2Fs1, 224.146347045898, 0.147000581026077, 433.133514404297, 107.84642791748, 21.2521057128906, 19.9942359924316, 8.0, 0.578842520713806, 2.83001279830933, 0.088468462228775, 32.9958953857422, 0.427998572587967, 0.572001397609711, 5.0, 1.00159704685211, -1.14417552947998, 1.5291405916214, 227.787307739258, 304.427795410156, 0.421157449483871, -0.13204899430275, 0.0705879330635071, -608.947448730469, 813.831726074219, 121.231842041016, -70.2784652709961, 37.5679626464844, -324.091033935547, -37.403263092041, 308.068725585938, 76.6404876708984, 162.021057128906, 1422.77917480469
InChI%3D1S%2FC6H14O6%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-12H%2C1-2H2%2Ft3-%2C4%2B%2C5-%2C6-%2Fm1%2Fs1, 126.04239654541, 0.168317168951035, 196.079864501953, 80.1626663208008, 15.3048982620239, 10.8855390548706, 6.0, 0.65099561214447, 3.235600233078, 0.0901009887456894, 24.7071018218994, 0.356115430593491, 0.643884539604187, 6.0, 1.359375, -0.831465363502502, 1.50335443019867, 128.610549926758, 232.537933349609, 0.349004358053207, -0.138505950570107, 0.0834599882364273, -300.282470703125, 542.934143066406, 46.4475059509277, -50.0212173461914, 30.1414489746094, -108.446556091309, -18.0650863647461, 235.106094360352, 103.927383422852, 83.9807281494141, 843.216613769531
InChI%3D1S%2FC26H29N3O6%2Fc1-17-22%2825%2830%2934-4%2924%2820-11-8-12-21%2815-20%2929%2832%2933%2923%2818%282%2927-17%2926%2831%2935-14-13-28%283%2916-19-9-6-5-7-10-19%2Fh5-12%2C15%2C24%2C27H%2C13-14%2C16H2%2C1-4H3, 738.794738769531, 0.122307345271111, 1200.80627441406, 60.3358879089355, 41.3470039367676, 26.4408702850342, 6.0, 0.0800864025950432, 0.518992960453033, 0.113019719719887, 73.2089996337891, 0.277853071689606, 0.722146928310394, 1.0, 1.57456278800964, -0.716323256492615, 1.86174166202545, 223.1474609375, 579.965698242188, 0.919913589954376, -0.0341333150863647, 0.0409941822290421, -575.288696289062, 1495.18933105469, 179.212677001953, -27.4129161834717, 32.9229698181152, -462.021911621094, -22.0156745910645, 64.3184509277344, 356.818267822266, 465.778106689453, 2070.47802734375
InChI%3D1S%2FC13H14Cl2O3%2Fc1-12%282%2C11%2816%2917%2918-9-5-3-8%284-6-9%2910-7-13%2810%2C14%2915%2Fh3-6%2C10H%2C7H2%2C1-2H3%2C%28H%2C16%2C17%29, 511.287170410156, 0.224032878875732, 291.803375244141, 63.3698463439941, 19.0188980102539, 12.2363586425781, 2.0, 0.161692067980766, 3.4835901260376, 0.198114201426506, 38.9811019897461, 0.466298162937164, 0.533701837062836, 1.0, 0.112147636711597, -0.685382008552551, 0.78445440530777, 284.397003173828, 325.506774902344, 0.838307917118073, -0.0710064098238945, 0.0328949727118015, -418.017059326172, 478.441680908203, 173.454803466797, -43.3070755004883, 20.0627689361572, -254.950180053711, -26.4131488800049, 98.6166000366211, 41.1097602844238, 198.527801513672, 896.458740234375
InChI%3D1S%2FC12H12N2O3%2Fc1-2-12%288-6-4-3-5-7-8%299%2815%2913-11%2817%2914-10%2812%2916%2Fh3-7H%2C2H2%2C1H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29, 284.65087890625, 0.204258933663368, 181.258605957031, 55.2349853515625, 16.7164840698242, 9.20225429534912, 5.0, 0.331003159284592, 2.68166565895081, 0.218649342656136, 33.7275161743164, 0.410376787185669, 0.589623212814331, 2.0, 1.27210199832916, -0.696834981441498, 1.00120210647583, 174.610855102539, 250.878265380859, 0.668996870517731, -0.0789855942130089, 0.0508296750485897, -296.495697021484, 426.000579833984, 74.2950134277344, -33.6075096130371, 21.6274738311768, -126.155693054199, -14.2996301651001, 140.838241577148, 76.2674102783203, 106.745971679688, 722.496276855469
InChI%3D1S%2FC15H17N7O5S3%2Fc1-21-14%2818-19-20-21%2930-6-8-5-29-13-15%2827-2%2C17-9%2823%297-28-4-3-16%2912%2826%2922%2813%2910%288%2911%2824%2925%2Fh13H%2C4-7H2%2C1-2H3%2C%28H%2C17%2C23%29%28H%2C24%2C25%29%2Ft13-%2C15%3F%2Fm1%2Fs1, , , , , 35.1965179443359, , 12.0, , , , 58.1454811096191, , , 2.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC21H29NO2%2Fc23-17-7-6-16-12-19-21%2824%299-2-1-8-20%2821%2C18%2816%2913-17%2910-11-22%2819%2914-15-4-3-5-15%2Fh6-7%2C13%2C15%2C19%2C23-24H%2C1-5%2C8-12%2C14H2%2Ft19-%2C20%2B%2C21-%2Fm1%2Fs1, 524.580505371094, 0.229592874646187, 439.957916259766, 56.8481636047363, 24.9373474121094, 18.7333354949951, 2.0, 0.170367941260338, 6.17892456054688, 0.138624310493469, 53.6666526794434, 0.299567073583603, 0.700432956218719, 2.0, 5.32064437866211, -0.470636248588562, 1.10041844844818, 189.417770385742, 442.887268066406, 0.829632043838501, -0.0430505983531475, 0.0468556359410286, -297.585662841797, 695.800109863281, 119.769805908203, -27.2211093902588, 29.6270561218262, -188.164916992188, -17.212043762207, 107.724510192871, 253.469497680664, 280.039855957031, 993.385803222656
InChI%3D1S%2FC19H17ClF3NO4%2Fc1-12%2825%2924-10-11-27-18%2826%2917%2813-2-6-15%2820%297-3-13%2928-16-8-4-14%285-9-16%2919%2821%2C22%2923%2Fh2-9%2C17H%2C10-11H2%2C1H3%2C%28H%2C24%2C25%29, 625.148254394531, 0.139991104602814, 678.247436523438, 80.9730682373047, 28.723518371582, 20.370433807373, 4.0, 0.142796814441681, 3.36086201667786, 0.167383253574371, 52.9344825744629, 0.487689793109894, 0.512310206890106, 1.0, 0.0, -1.21394884586334, 1.27523350715637, 355.666473388672, 373.621826171875, 0.857203185558319, -0.0727299973368645, 0.0383002683520317, -885.318664550781, 930.012817382812, 259.383392333984, -53.0411338806152, 27.9319362640381, -645.652526855469, -38.6822776794434, 104.14005279541, 17.9553642272949, 272.47802734375, 1815.33154296875
InChI%3D1S%2FC22H28N2O2%2Fc1-2-26-21%2825%2922%2819-6-4-3-5-7-19%2913-16-24%2817-14-22%2915-12-18-8-10-20%2823%2911-9-18%2Fh3-11H%2C2%2C12-17%2C23H2%2C1H3, 660.500915527344, 0.16900360584259, 703.344177246094, 50.5467185974121, 34.8037948608398, 21.1081523895264, 4.0, 0.0699833035469055, 0.0, 0.145944893360138, 61.1942024230957, 0.252333253622055, 0.747666716575623, 1.0, 0.0, -0.470618456602097, 1.39444851875305, 179.207916259766, 530.995422363281, 0.930016696453094, -0.0293232034891844, 0.0418489761650562, -334.234771728516, 990.341979980469, 127.274063110352, -20.8254375457764, 29.7212829589844, -237.374649047852, -14.7902946472168, 49.7023773193359, 351.787475585938, 377.114685058594, 1324.57678222656
InChI%3D1S%2FC15H22N2O4%2Fc1-19-12-7-10%288-13%2820-2%2914%2812%2921-3%2915%2818%2917-11-5-4-6-16-9-11%2Fh7-8%2C11%2C16H%2C4-6%2C9H2%2C1-3H3%2C%28H%2C17%2C18%29, 459.684478759766, 0.168138712644577, 549.994750976562, 58.4330101013184, 31.7785549163818, 15.9348564147949, 3.0, 0.201316207647324, 2.74854135513306, 0.106686986982822, 46.4774475097656, 0.192885428667068, 0.807114601135254, 2.0, 2.60794878005981, -0.396782785654068, 1.66030776500702, 111.015693664551, 464.536834716797, 0.798683822154999, -0.0534214004874229, 0.0481036715209484, -228.369338989258, 955.594360351562, 63.8953628540039, -30.7468223571777, 27.6861896514893, -131.438552856445, -17.6964111328125, 115.868049621582, 353.521148681641, 267.365356445312, 1183.96374511719
InChI%3D1S%2FC41H67NO15%2Fc1-19-17-41%2818-49-41%2938%2846%2923%285%2934%2853-27%289%2943%2921%283%2925%287%2952-39%2847%2924%286%2935%2856-32-16-31%2848-14%2936%2826%288%2951-32%2954-28%2810%2944%2922%284%2933%2819%2957-40-37%2855-29%2811%2945%2930%2842%2812%2913%2915-20%282%2950-40%2Fh19-26%2C30-37%2C40H%2C15-18H2%2C1-14H3%2Ft19-%2C20%2B%2C21-%2C22%2B%2C23%2B%2C24%2B%2C25%2B%2C26-%2C30-%2C31%3F%2C32-%2C33-%2C34-%2C35%3F%2C36-%2C37%2B%2C40%3F%2C41-%2Fm0%2Fs1, 874.079528808594, 0.0690514743328094, 4580.73583984375, 75.6746978759766, 99.1748657226562, 31.2587089538574, 16.0, 0.143601030111313, 1.35099065303802, 0.0487344451248646, 129.965133666992, 0.196875870227814, 0.803124129772186, 0.0, 0.0551747716963291, -1.07794213294983, 4.39729499816895, 200.9404296875, 819.704833984375, 0.85639899969101, -0.0441370606422424, 0.0300069190561771, -1100.19641113281, 4488.078125, 205.088882446289, -45.048282623291, 30.6264190673828, -1122.91027832031, -45.9783134460449, 146.565704345703, 618.764404296875, 836.627807617188, 5588.27490234375
InChI%3D1S%2FC7H10N4O2S%2Fc8-5-1-3-6%284-2-5%2914%2812%2C13%2911-7%289%2910%2Fh1-4H%2C8H2%2C%28H4%2C9%2C10%2C11%29, 301.671691894531, 0.190012469887733, 180.385635375977, 65.7298965454102, 16.7480697631836, 13.1534414291382, 6.0, 0.315130025148392, 3.58165049552917, 0.155107632279396, 27.8919296264648, 0.415898114442825, 0.584101915359497, 4.0, 0.218303680419922, -0.661983847618103, 0.929713368415833, 183.194900512695, 257.285339355469, 0.684870004653931, -0.0814300030469894, 0.0677932575345039, -291.5908203125, 409.520385742188, 80.693733215332, -35.8683090209961, 29.8615913391113, -128.439987182617, -15.7992811203003, 138.808547973633, 74.090446472168, 113.329109191895, 701.111206054688
InChI%3D1S%2FC31H48O6%2Fc1-17%282%299-8-10-20%2828%2835%2936%2926-22-15-24%2834%2927-29%285%2913-12-23%2833%2918%283%2921%2829%2911-14-30%2827%2C6%2931%2822%2C7%2916-25%2826%2937-19%284%2932%2Fh9%2C18%2C21-25%2C27%2C33-34H%2C8%2C10-16H2%2C1-7H3%2C%28H%2C35%2C36%29%2Fb26-20-%2Ft18-%2C21-%2C22-%2C23%2B%2C24%2B%2C25-%2C27-%2C29%3F%2C30-%2C31-%2Fm0%2Fs1, 713.883850097656, 0.138462290167809, 1854.81323242188, 78.8871917724609, 56.3059349060059, 34.9509887695312, 6.0, 0.22277744114399, 3.4385130405426, 0.101187504827976, 91.3780670166016, 0.223806291818619, 0.776193737983704, 3.0, 0.32140326499939, -0.633925199508667, 2.19854760169983, 205.567489624023, 712.938842773438, 0.777222573757172, -0.0444582737982273, 0.0414281152188778, -582.264343261719, 2019.3798828125, 188.815032958984, -40.835205078125, 38.0519866943359, -534.8134765625, -37.5073928833008, 204.622497558594, 507.371337890625, 654.838806152344, 2601.64428710938
InChI%3D1S%2FC22H30O5%2Fc1-12-8-14-15-5-7-22%2827%2C18%2826%2911-23%2921%2815%2C3%2910-17%2825%2919%2814%2920%282%296-4-13%2824%299-16%2812%2920%2Fh4%2C6%2C9%2C12%2C14-15%2C17%2C19%2C23%2C25%2C27H%2C5%2C7-8%2C10-11H2%2C1-3H3%2Ft12-%2C14%3F%2C15-%2C17-%2C19%2B%2C20%3F%2C21%3F%2C22-%2Fm0%2Fs1, 439.175354003906, 0.172711744904518, 632.267944335938, 75.9770050048828, 34.7122116088867, 17.6330680847168, 5.0, 0.309172332286835, 1.09193682670593, 0.093012273311615, 62.7337913513184, 0.311502367258072, 0.688497602939606, 3.0, 2.15227270126343, -0.707821249961853, 1.56446087360382, 198.029357910156, 437.694091796875, 0.690827667713165, -0.0758820399641991, 0.043630626052618, -449.978576660156, 994.564453125, 125.891906738281, -48.2399940490723, 27.7370109558105, -286.061920166016, -30.6672954559326, 196.548095703125, 239.66471862793, 278.252380371094, 1444.54309082031
InChI%3D1S%2FC19H23NO2%2Fc1-14%282%2912-16-7-9-17%2810-8-16%2915%283%2919%2821%2922-13-18-6-4-5-11-20-18%2Fh4-11%2C14-15H%2C12-13H2%2C1-3H3, 551.615844726562, 0.201819479465485, 415.512451171875, 41.9235191345215, 29.337760925293, 11.9973917007446, 3.0, 0.0995694249868393, 1.885209441185, 0.175867155194283, 51.4802398681641, 0.276367962360382, 0.723632037639618, 0.0, 0.0, -0.422844797372818, 1.1071617603302, 169.306716918945, 443.306671142578, 0.900430560112, -0.0364660136401653, 0.0319678820669651, -259.040374755859, 678.262084960938, 103.719566345215, -22.3395671844482, 19.5839519500732, -158.691604614258, -13.6855182647705, 60.9975624084473, 273.999938964844, 271.575592041016, 937.302490234375
InChI%3D1S%2FC20H17FO3S%2Fc1-12-17%289-13-3-6-15%287-4-13%2925%282%2924%2916-8-5-14%2821%2910-19%2816%2918%2812%2911-20%2822%2923%2Fh3-10H%2C11H2%2C1-2H3%2C%28H%2C22%2C23%29, 469.916412353516, 0.21217654645443, 351.188995361328, 68.44580078125, 25.1235198974609, 12.8949184417725, 3.0, 0.278484016656876, 7.11812019348145, 0.168358162045479, 52.3984794616699, 0.469905018806458, 0.530094981193542, 1.0, 0.502990484237671, -0.733918726444244, 0.827926099300385, 306.044616699219, 345.245758056641, 0.721516013145447, -0.0746929049491882, 0.0303996987640858, -477.994201660156, 539.220275878906, 199.323913574219, -48.6467704772949, 19.7990303039551, -311.313018798828, -31.6831741333008, 181.373947143555, 39.2011299133301, 224.855239868164, 1017.21447753906
InChI%3D1S%2FC25H36O3%2Fc1-3-4-5-6-7-24%2827%2928-23-13-12-22-21-10-8-17-16-18%2826%299-11-19%2817%2920%2821%2914-15-25%2822%2C23%292%2Fh9%2C11%2C16%2C20-23%2C26H%2C3-8%2C10%2C12-15H2%2C1-2H3%2Ft20-%2C21%3F%2C22%2B%2C23%2B%2C25%2B%2Fm1%2Fs1, 598.801025390625, 0.203030467033386, 667.848999023438, 47.9075126647949, 42.2294502258301, 15.8057508468628, 2.0, 0.135067403316498, 7.0599160194397, 0.147449910640717, 70.4105453491211, 0.215005412697792, 0.784994602203369, 1.0, 0.690928041934967, -0.381645739078522, 1.39340603351593, 148.850280761719, 543.459228515625, 0.864932596683502, -0.0362223014235497, 0.0329772606492043, -264.216979980469, 964.668273925781, 103.050468444824, -25.0770416259766, 22.8304691314697, -182.919921875, -17.3610744476318, 93.5084533691406, 394.608917236328, 376.241973876953, 1228.88525390625
InChI%3D1S%2FC16H23NO%2Fc1-16-8-4-2-3-5-12%2815%2816%2917%299-11-6-7-13%2818%2910-14%2811%2916%2Fh6-7%2C10%2C12%2C15%2C18H%2C2-5%2C8-9%2C17H2%2C1H3%2Ft12%3F%2C15-%2C16%2B%2Fm0%2Fs1, 444.187469482422, 0.29349359869957, 242.215179443359, 37.6166305541992, 24.4837608337402, 10.3468294143677, 1.0, 0.120498292148113, 10.2557134628296, 0.177360564470291, 45.3982391357422, 0.226662784814835, 0.773337185382843, 2.0, 3.8490309715271, -0.278325796127319, 0.949603140354156, 114.474784851074, 390.569671630859, 0.879501700401306, -0.0339171402156353, 0.0405646823346615, -140.566909790039, 479.591827392578, 57.8148536682129, -17.1296634674072, 20.4869689941406, -70.9925384521484, -8.65124130249023, 60.8569946289062, 276.094879150391, 197.25505065918, 620.15869140625
InChI%3D1S%2FC18H26N2O4%2Fc1-3-12-20%2813-4-2%2918%2824%2915%2810-11-16%2821%2922%2919-17%2823%2914-8-6-5-7-9-14%2Fh5-9%2C15H%2C3-4%2C10-13H2%2C1-2H3%2C%28H%2C19%2C23%29%28H%2C21%2C22%29, 430.498168945312, 0.1549002379179, 542.122009277344, 64.9634094238281, 33.6393814086914, 12.7247943878174, 6.0, 0.27666300535202, 6.85528945922852, 0.116431094706059, 54.424617767334, 0.311813414096832, 0.688186585903168, 2.0, 0.549240171909332, -0.693464696407318, 1.53050851821899, 185.577545166016, 409.578216552734, 0.72333699464798, -0.0732292309403419, 0.0359243974089622, -412.719512939453, 910.890991210938, 110.447547912598, -43.5827980041504, 21.3806133270264, -245.632385253906, -25.9385528564453, 164.657592773438, 224.00065612793, 243.762832641602, 1323.61047363281
InChI%3D1S%2FC47H74O19%2Fc1-20-41%2864-36-16-30%2850%2942%2821%282%2960-36%2965-37-17-31%2851%2943%2822%283%2961-37%2966-44-40%2856%2939%2855%2938%2854%2932%2818-48%2963-44%2929%2849%2915-35%2859-20%2962-25-8-10-45%284%2924%2813-25%296-7-27-28%2845%2914-33%2852%2946%285%2926%289-11-47%2827%2C46%2957%2923-12-34%2853%2958-19-23%2Fh12%2C20-22%2C24-33%2C35-44%2C48-52%2C54-57H%2C6-11%2C13-19H2%2C1-5H3%2Ft20-%2C21-%2C22-%2C24-%2C25%2B%2C26-%2C27-%2C28%2B%2C29%2B%2C30%2B%2C31%2B%2C32%3F%2C33-%2C35%2B%2C36%2B%2C37%2B%2C38-%2C39%2B%2C40-%2C41%3F%2C42%3F%2C43%3F%2C44%3F%2C45%3F%2C46%2B%2C47%3F%2Fm1%2Fs1, , , , , 99.0993194580078, , 19.0, , , , 147.300674438477, , , 9.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC14H19NO2%2Fc1-17-14%2816%2913%2811-7-3-2-4-8-11%2912-9-5-6-10-15-12%2Fh2-4%2C7-8%2C12-13%2C15H%2C5-6%2C9-10H2%2C1H3, 427.809661865234, 0.233708947896957, 244.458114624023, 35.6923713684082, 24.3049335479736, 8.77494049072266, 3.0, 0.106927633285522, 3.51424407958984, 0.198366895318031, 40.0130653381348, 0.218139603734016, 0.781860411167145, 1.0, 0.486592978239059, -0.297222644090652, 1.06531143188477, 104.495704650879, 374.53564453125, 0.893072366714478, -0.0362696088850498, 0.0382398627698421, -142.378967285156, 510.317596435547, 50.0567169189453, -17.3742809295654, 18.3180923461914, -68.203987121582, -8.32282447814941, 51.2216873168945, 270.039947509766, 179.414306640625, 652.696533203125
InChI%3D1S%2FC18H18N2O%2Fc1-12%282%2920-16-11-13%283%299-10-15%2816%2917%2819-18%2820%2921%2914-7-5-4-6-8-14%2Fh4-12H%2C1-3H3, 564.828796386719, 0.198947474360466, 313.522766113281, 36.9791717529297, 23.9357261657715, 11.4278879165649, 3.0, 0.0592691898345947, 5.96608543395996, 0.258581161499023, 46.6842727661133, 0.312808394432068, 0.687191605567932, 0.0, 1.44750106334686, -0.395882874727249, 0.869693338871002, 187.814819335938, 412.60009765625, 0.940730810165405, -0.0298890899866819, 0.0317002758383751, -237.693969726562, 522.176879882812, 112.766822814941, -17.9458560943604, 19.033317565918, -142.71501159668, -10.774959564209, 35.5861053466797, 224.785263061523, 247.731246948242, 759.870849609375
InChI%3D1S%2FC27H38O6%2Fc1-24%282%2C3%2914-22%2831%2933-15-21%2830%2927%2832%2911-9-19-18-7-6-16-12-17%2828%298-10-25%2816%2C4%2923%2818%2920%2829%2913-26%2819%2C27%295%2Fh8%2C10%2C12%2C18-20%2C23%2C29%2C32H%2C6-7%2C9%2C11%2C13-15H2%2C1-5H3%2Ft18%3F%2C19-%2C20-%2C23%2B%2C25%3F%2C26-%2C27-%2Fm0%2Fs1, 598.383911132812, 0.149675145745277, 1088.4443359375, 61.6358451843262, 46.3318672180176, 20.3278732299805, 6.0, 0.191095441579819, 0.690537691116333, 0.0999397560954094, 77.6701354980469, 0.241411000490189, 0.758588969707489, 2.0, 0.411729127168655, -0.632982194423676, 1.98902833461761, 178.582824707031, 561.163146972656, 0.808904588222504, -0.0461730323731899, 0.0371472537517548, -468.246032714844, 1471.37573242188, 132.105926513672, -34.1563148498535, 27.4795322418213, -346.383117675781, -25.266996383667, 141.362075805664, 382.580352783203, 415.118194580078, 1939.62182617188
InChI%3D1S%2FC19H32N2O5%2Fc1-4-8-14%2819%2825%2926-5-2%2920-12%283%2917%2822%2921-15-10-7-6-9-13%2815%2911-16%2821%2918%2823%2924%2Fh12-16%2C20H%2C4-11H2%2C1-3H3%2C%28H%2C23%2C24%29%2Ft12-%2C13-%2C14-%2C15%3F%2C16-%2Fm0%2Fs1, 558.935485839844, 0.135362908244133, 919.427612304688, 57.4372444152832, 42.4126243591309, 15.623496055603, 7.0, 0.207694500684738, 2.02386569976807, 0.114208951592445, 60.987377166748, 0.242852553725243, 0.757147431373596, 2.0, 0.215503051877022, -0.592572867870331, 1.84747910499573, 171.321426391602, 534.133056640625, 0.792305529117584, -0.0500252470374107, 0.0313935354351997, -418.033203125, 1303.31237792969, 120.859474182129, -35.2905349731445, 22.1467094421387, -294.903381347656, -24.895866394043, 146.519012451172, 362.811614990234, 376.806549072266, 1721.34558105469
InChI%3D1S%2FC19H25NO2%2Fc1-14%288-9-16-6-4-3-5-7-16%2920-15%282%2919%2822%2917-10-12-18%2821%2913-11-17%2Fh3-7%2C10-15%2C19-22H%2C8-9H2%2C1-2H3, 539.951293945312, 0.22054249048233, 500.653106689453, 61.5233039855957, 27.9901752471924, 18.4328708648682, 2.0, 0.172607481479645, 3.74963736534119, 0.124359257519245, 52.8138236999512, 0.328727185726166, 0.671272814273834, 3.0, 2.69605994224548, -0.575688302516937, 1.17557644844055, 214.525360107422, 438.068542480469, 0.827392518520355, -0.0509930588304996, 0.0432819612324238, -375.690704345703, 767.174011230469, 139.997940063477, -33.277759552002, 28.2455444335938, -245.173461914062, -21.7168636322021, 112.642593383789, 223.543197631836, 285.880859375, 1142.86474609375
InChI%3D1S%2FC17H23NO4%2Fc1-18%2821%2913-7-8-14%2818%2910-15%289-13%2922-17%2820%2916%2811-19%2912-5-3-2-4-6-12%2Fh2-6%2C13-16%2C19H%2C7-11H2%2C1H3%2Ft13-%2C14-%2C15-%2C16%3F%2C18-%2Fm1%2Fs1, , , , , 30.2957611083984, , 3.0, , , , 49.5642395019531, , , 1.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC11H16ClN5%2Fc1-7%282%2915-10%2813%2917-11%2814%2916-9-5-3-8%2812%294-6-9%2Fh3-7H%2C1-2H3%2C%28H5%2C13%2C14%2C15%2C16%2C17%29, 486.340728759766, 0.169480130076408, 304.983917236328, 55.8779716491699, 19.8913116455078, 12.8540658950806, 5.0, 0.132540062069893, 5.70040941238403, 0.115248523652554, 37.7086868286133, 0.409616678953171, 0.590383291244507, 5.0, 2.48834466934204, -0.673190653324127, 0.970274209976196, 229.651275634766, 330.997955322266, 0.867459952831268, -0.058772686868906, 0.0408938601613045, -377.423797607422, 543.983459472656, 128.753799438477, -32.9508590698242, 22.9271106719971, -211.602355957031, -18.4738731384277, 74.3084869384766, 101.346664428711, 185.57373046875, 921.407287597656
InChI%3D1S%2FC10H12N2O3%2Fc1-3-5-10%286-4-2%297%2813%2911-9%2815%2912-8%2810%2914%2Fh3-4H%2C1-2%2C5-6H2%2C%28H2%2C11%2C12%2C13%2C14%2C15%29, 290.993225097656, 0.20506277680397, 201.438140869141, 70.8337173461914, 16.7164840698242, 13.6372308731079, 5.0, 0.360916048288345, 5.7231559753418, 0.219347044825554, 30.2075157165527, 0.425945073366165, 0.574054896831512, 2.0, 8.08465385437012, -0.720928013324738, 0.971609473228455, 193.94499206543, 261.383636474609, 0.639083921909332, -0.0897888019680977, 0.0657773315906525, -328.259185791016, 442.401641845703, 88.3087158203125, -40.883415222168, 29.9503021240234, -149.465805053711, -18.6153907775879, 164.335418701172, 67.4386520385742, 119.015464782715, 770.660827636719
InChI%3D1S%2FC8H13N3O4S%2Fc1-3-16%2814%2C15%295-4-10-7%282%299-6-8%2810%2911%2812%2913%2Fh6H%2C3-5H2%2C1-2H3, 392.675170898438, 0.218686580657959, 187.555557250977, 43.7031745910645, 28.9565181732178, 5.60635709762573, 4.0, 0.182581827044487, 3.3170382976532, 0.129699110984802, 34.8234825134277, 0.403550446033478, 0.596449553966522, 1.0, 0.0244731716811657, -0.549889922142029, 0.81274002790451, 193.859451293945, 286.525238037109, 0.817418158054352, -0.0666811764240265, 0.0242941919714212, -264.15869140625, 390.427856445312, 93.1271057128906, -32.0326156616211, 11.670557975769, -126.89778137207, -15.3879776000977, 87.7095108032227, 92.6657867431641, 137.642333984375, 654.586547851562
InChI%3D1S%2FC10H17N3S%2Fc1-2-5-12-7-3-4-8-9%286-7%2914-10%2811%2913-8%2Fh7%2C12H%2C2-6H2%2C1H3%2C%28H2%2C11%2C13%29, 441.004974365234, 0.271065503358841, 207.848220825195, 37.8048706054688, 24.3709335327148, 8.87912940979004, 3.0, 0.103141777217388, 0.143703699111938, 0.163276985287666, 36.469066619873, 0.256949871778488, 0.743050098419189, 3.0, 3.52172088623047, -0.297260522842407, 0.859620869159698, 126.347915649414, 365.374145507812, 0.896858215332031, -0.040160208940506, 0.0367223955690861, -146.169555664062, 422.694549560547, 62.128059387207, -19.7476596832275, 18.0572109222412, -71.8747940063477, -9.71035957336426, 50.7170867919922, 239.026214599609, 179.662521362305, 568.864074707031
InChI%3D1S%2FC10H15N5%2Fc11-9%2812%2915-10%2813%2914-7-6-8-4-2-1-3-5-8%2Fh1-5H%2C6-7H2%2C%28H6%2C11%2C12%2C13%2C14%2C15%29, 372.757141113281, 0.166862040758133, 235.267486572266, 57.3076515197754, 17.05810546875, 13.0422658920288, 5.0, 0.197409600019455, 4.64911031723022, 0.113383643329144, 33.1018943786621, 0.34705463051796, 0.652945399284363, 5.0, 2.56596899032593, -0.579720854759216, 1.09068143367767, 161.186935424805, 303.255615234375, 0.802590429782867, -0.0629272758960724, 0.0604629069566727, -269.247009277344, 506.558868408203, 74.8620758056641, -29.2261028289795, 28.0815467834473, -125.049774169922, -13.5738458633423, 91.685417175293, 142.06867980957, 140.844818115234, 775.805908203125
InChI%3D1S%2FC21H36NO.ClH%2Fc1-4-22%285-2%2C6-3%2918-17-21%2823%2C19-13-9-7-10-14-19%2920-15-11-8-12-16-20%3B%2Fh7%2C9-10%2C13-14%2C20%2C23H%2C4-6%2C8%2C11-12%2C15-18H2%2C1-3H3%3B1H%2Fq%2B1%3B%2Fp-1, , , , , 41.9954528808594, , 1.0, , , , 65.0465469360352, , , 1.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC20H24N.CH4O4S%2Fc1-21%282%2915-13-19%2814-16-21%2920%2817-9-5-3-6-10-17%2918-11-7-4-8-12-18%3B1-5-6%282%2C3%294%2Fh3-12H%2C13-16H2%2C1-2H3%3B1H3%2C%28H%2C2%2C3%2C4%29%2Fq%2B1%3B%2Fp-1, , , , , 41.5065879821777, , 4.0, , , , 62.1714096069336, , , 0.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC18H13ClFN3%2Fc1-11-21-9-13-10-22-18%2814-4-2-3-5-16%2814%2920%2915-8-12%2819%296-7-17%2815%2923%2811%2913%2Fh2-9H%2C10H2%2C1H3, 525.663757324219, 0.190393835306168, 295.721069335938, 45.8940811157227, 21.9811058044434, 12.5762147903442, 3.0, 0.0769755467772484, 2.45050430297852, 0.0907767936587334, 47.7188949584961, 0.374461024999619, 0.625539004802704, 1.0, 0.39110866189003, -0.545814216136932, 0.911785364151001, 213.256088256836, 356.245361328125, 0.923024475574493, -0.0418106578290462, 0.0387757569551468, -310.841979980469, 519.263061523438, 121.449645996094, -23.8112316131592, 22.0828495025635, -177.024948120117, -13.5605297088623, 43.8376846313477, 142.9892578125, 202.882232666016, 830.105041503906
InChI%3D1S%2FC4H6N4O3S2%2Fc1-2%289%296-3-7-8-4%2812-3%2913%285%2C10%2911%2Fh1H3%2C%28H2%2C5%2C10%2C11%29%28H%2C6%2C7%2C9%29, 251.812454223633, 0.225850835442543, 146.642654418945, 63.603874206543, 17.7284488677979, 8.95784378051758, 7.0, 0.41761976480484, 8.88898944854736, 0.170987233519554, 24.3135509490967, 0.491156965494156, 0.508843004703522, 3.0, 0.0343790240585804, -0.757104098796844, 0.78436666727066, 212.368896484375, 220.016067504883, 0.58238023519516, -0.0991861149668694, 0.0479139909148216, -327.360443115234, 339.148345947266, 91.8251113891602, -42.8865852355957, 20.7172889709473, -141.54573059082, -18.543514251709, 180.572509765625, 7.6471848487854, 95.1316452026367, 666.5087890625
InChI%3D1S%2FC22H28O3%2Fc1-4-22%2825-14%282%2923%2912-10-20-19-7-5-15-13-16%2824%296-8-17%2815%2918%2819%299-11-21%2820%2C22%293%2Fh1%2C13%2C17-20H%2C5-12H2%2C2-3H3%2Ft17-%2C18%2B%2C19%3F%2C20-%2C21-%2C22-%2Fm0%2Fs1, 544.725402832031, 0.189779549837112, 469.985229492188, 47.7147254943848, 34.4417953491211, 12.8782014846802, 3.0, 0.127012863755226, 0.643160045146942, 0.166522175073624, 59.7962036132812, 0.225242853164673, 0.774757146835327, 0.0, 0.345635235309601, -0.350937694311142, 1.20710372924805, 140.546752929688, 483.432006835938, 0.872987151145935, -0.0433923080563545, 0.0330761969089508, -218.977661132812, 753.207092285156, 87.6981887817383, -27.0758800506592, 20.6388454437256, -136.637405395508, -16.8947734832764, 79.2533340454102, 342.88525390625, 301.651306152344, 972.184753417969
InChI%3D1S%2FC27H30Cl2O6%2Fc1-15-11-19-18-7-6-16-12-17%2830%298-9-24%2816%2C2%2926%2818%2C29%2921%2831%2913-25%2819%2C3%2927%2815%2C22%2832%2914-28%2935-23%2833%2920-5-4-10-34-20%2Fh4-5%2C8-10%2C12%2C15%2C18-19%2C21%2C31H%2C6-7%2C11%2C13-14H2%2C1-3H3%2Ft15-%2C18%2B%2C19%2B%2C21%2B%2C24%2B%2C25%3F%2C26%2B%2C27%2B%2Fm1%2Fs1, , , , , 40.3422088623047, , 5.0, , , , 76.6957931518555, , , 1.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC23H30O3%2Fc1-8-26-23%2824%2914-17%283%2911-9-10-16%282%2912-13-21-18%284%2915-22%2825-7%2920%286%2919%2821%295%2Fh9-15H%2C8H2%2C1-7H3, 715.916625976562, 0.206487149000168, 773.946655273438, 37.648681640625, 37.5862083435059, 18.3981990814209, 2.0, 0.0438104011118412, 2.11110639572144, 0.169621959328651, 62.8897895812988, 0.181665286421776, 0.818334698677063, 0.0, 0.858835518360138, -0.306489199399948, 1.38062012195587, 136.016128540039, 612.7021484375, 0.956189572811127, -0.0174641869962215, 0.0328199937939644, -229.474060058594, 1033.69543457031, 101.837753295898, -13.075756072998, 24.5729274749756, -171.811416625977, -9.79005718231201, 32.8016471862793, 476.686004638672, 458.741271972656, 1263.16955566406
InChI%3D1S%2FC9H5Cl2NO%2Fc10-6-4-7%2811%299%2813%298-5%286%292-1-3-12-8%2Fh1-4%2C13H, 351.15625, 0.368455201387405, 84.2621459960938, 52.584056854248, 7.62603521347046, 8.22181701660156, 1.0, 0.174625635147095, 11.028338432312, 0.225226372480392, 25.4359645843506, 0.518960177898407, 0.481039822101593, 1.0, 6.82099962234497, -0.502211451530457, 0.465514928102493, 220.792068481445, 204.658828735352, 0.825374364852905, -0.0781737938523293, 0.0454222783446312, -213.666320800781, 198.053756713867, 93.9361877441406, -33.2591094970703, 19.3249492645264, -90.9045257568359, -14.1501178741455, 74.2946319580078, -16.1332473754883, 87.0722808837891, 411.720062255859
InChI%3D1S%2FC29H34O6%2Fc1-2-32-29-26%2830%2928%2834-20-24-16-10-5-11-17-24%2927%2835-29%2925%2833-19-23-14-8-4-9-15-23%2921-31-18-22-12-6-3-7-13-22%2Fh3-17%2C25-30H%2C2%2C18-21H2%2C1H3%2Ft25%3F%2C26%3F%2C27-%2C28-%2C29-%2Fm1%2Fs1, 772.6201171875, 0.120693393051624, 1631.81323242188, 64.6692581176758, 46.7490386962891, 31.8833618164062, 6.0, 0.0766983181238174, 2.34761500358582, 0.0660639032721519, 78.5229644775391, 0.268585920333862, 0.731414079666138, 1.0, 1.34455132484436, -0.85574746131897, 2.33037447929382, 224.753067016602, 612.048278808594, 0.923301696777344, -0.0317492187023163, 0.0455322749912739, -716.090637207031, 1950.06042480469, 188.073669433594, -26.5677890777588, 38.1014709472656, -599.225646972656, -22.2319622039795, 64.1812591552734, 387.295227050781, 512.162841796875, 2666.15112304688
InChI%3D1S%2FC27H33N3O8%2Fc1-26%2837%2913-7-6-8-16%2831%2917%2813%2921%2832%2918-14%2826%2911-15-20%2829%282%293%2922%2833%2919%2824%2835%2927%2815%2C38%2923%2818%2934%2925%2836%2928-12-30-9-4-5-10-30%2Fh6-8%2C14-15%2C20%2C31%2C33-34%2C37-38H%2C4-5%2C9-12H2%2C1-3H3%2C%28H%2C28%2C36%29%2Ft14%3F%2C15-%2C20%3F%2C26%2B%2C27%3F%2Fm0%2Fs1, 526.204406738281, 0.0981858596205711, 1667.08801269531, 107.467720031738, 38.8990020751953, 30.7572135925293, 10.0, 0.353927880525589, 1.67214059829712, 0.05669329687953, 76.572998046875, 0.350810170173645, 0.649189829826355, 6.0, 1.27549278736115, -1.35803842544556, 2.51311039924622, 285.723297119141, 528.74365234375, 0.646072149276733, -0.0855824872851372, 0.0463660433888435, -1106.07739257812, 2046.84545898438, 232.712188720703, -69.7041015625, 37.7636108398438, -900.863525390625, -56.7716903686523, 288.262542724609, 243.020355224609, 430.644226074219, 3152.9228515625
InChI%3D1S%2FC16H10ClNO2S%2Fc17-12-8-6-10%287-9-12%2913-14%2816%2819%2920%2921-15%2818-13%2911-4-2-1-3-5-11%2Fh1-9H%2C%28H%2C19%2C20%29, 501.448669433594, 0.197633132338524, 444.909057617188, 91.9554901123047, 19.6228981018066, 29.6871719360352, 3.0, 0.28174763917923, 10.9809446334839, 0.163774311542511, 45.2791023254395, 0.454348027706146, 0.545651972293854, 2.0, 6.61836862564087, -0.760055482387543, 0.912793219089508, 317.203552246094, 380.947540283203, 0.71825236082077, -0.0708054900169373, 0.0609073899686337, -530.633605957031, 637.267578125, 221.456024169922, -49.4329299926758, 42.5225601196289, -370.46240234375, -34.5116539001465, 196.702407836914, 63.7439613342285, 265.958923339844, 1167.90112304688
InChI%3D1S%2FC16H14ClN3O%2Fc1-18-15-10-20%2821%2916%2811-5-3-2-4-6-11%2913-9-12%2817%297-8-14%2813%2919-15%2Fh2-9H%2C10H2%2C1H3%2C%28H%2C18%2C19%29, 560.519897460938, 0.202684596180916, 267.953186035156, 49.2438125610352, 19.3228988647461, 11.9859771728516, 2.0, 0.0444358214735985, 4.38762235641479, 0.0984562933444977, 43.7771034240723, 0.433456480503082, 0.566543519496918, 1.0, 1.21099853515625, -0.595811367034912, 0.778747320175171, 254.259201049805, 332.326110839844, 0.955564200878143, -0.0491153374314308, 0.0348346196115017, -349.494201660156, 456.8017578125, 149.144714355469, -28.8103351593018, 20.4334754943848, -205.008163452148, -16.8997192382812, 26.0654010772705, 78.0669097900391, 194.937622070312, 806.295959472656
InChI%3D1S%2FC12H15NO3%2Fc1-8-3-9%282%295-10%284-8%2915-7-11-6-13-12%2814%2916-11%2Fh3-5%2C11H%2C6-7H2%2C1-2H3%2C%28H%2C13%2C14%29, 361.974578857422, 0.229063212871552, 256.429077148438, 52.0507965087891, 21.5501041412354, 11.6394453048706, 3.0, 0.263328373432159, 1.36340320110321, 0.186175584793091, 34.6278953552246, 0.290731966495514, 0.709268033504486, 1.0, 2.3419885635376, -0.435352891683578, 1.06208443641663, 142.85546875, 348.509399414062, 0.736671626567841, -0.0577225014567375, 0.048208549618721, -213.917129516602, 521.870971679688, 70.1941604614258, -28.3628101348877, 23.68798828125, -105.111358642578, -13.9364891052246, 129.390319824219, 205.653930664062, 171.24528503418, 735.788146972656
InChI%3D1S%2FC18H18N6O5S2%2Fc19-12%288-1-3-10%2825%294-2-8%2915%2826%2921-13-16%2827%2924-14%2818%2828%2929%299%287-31-17%2813%2924%296-30-11-5-20-23-22-11%2Fh1-5%2C12-13%2C17%2C25H%2C6-7%2C19H2%2C%28H%2C21%2C26%29%28H%2C28%2C29%29%28H%2C20%2C22%2C23%29%2Ft12-%2C13%3F%2C17-%2Fm1%2Fs1, , , , , 29.0205192565918, , 10.0, , , , 59.425479888916, , , 4.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC13H20N2O2%2Fc16-11-13%2817%2910-14-6-8-15%289-7-14%2912-4-2-1-3-5-12%2Fh1-5%2C13%2C16-17H%2C6-11H2%2Ft13-%2Fm0%2Fs1, 398.59130859375, 0.242279142141342, 327.464202880859, 56.5220909118652, 25.8241405487061, 15.6878728866577, 4.0, 0.230540260672569, 6.27194976806641, 0.129626899957657, 40.0198593139648, 0.247757956385612, 0.752242028713226, 2.0, 2.60665988922119, -0.401929616928101, 1.22033762931824, 128.342224121094, 389.672302246094, 0.76945972442627, -0.05065006762743, 0.0584628842771053, -208.205368041992, 632.152587890625, 66.4831314086914, -26.2374706268311, 30.2846221923828, -107.853401184082, -13.5913906097412, 119.423202514648, 261.330078125, 201.855895996094, 840.357971191406
InChI%3D1S%2FC14H19N5O4%2Fc1-9%2820%2922-6-11%287-23-10%282%2921%293-4-19-8-17-12-5-16-14%2815%2918-13%2812%2919%2Fh5%2C8%2C11H%2C3-4%2C6-7H2%2C1-2H3%2C%28H2%2C15%2C16%2C18%29, 435.292602539062, 0.123551160097122, 680.486450195312, 71.6646118164062, 37.0381736755371, 16.4475326538086, 9.0, 0.288344204425812, 0.0844463184475899, 0.101177409291267, 50.0178260803223, 0.287624388933182, 0.712375581264496, 4.0, 0.668197572231293, -0.734367728233337, 1.81885015964508, 175.928833007812, 435.732879638672, 0.711655795574188, -0.0732017382979393, 0.0439620725810528, -449.184631347656, 1112.52099609375, 107.608924865723, -44.7747001647949, 26.8899154663086, -274.7490234375, -27.3869686126709, 176.369110107422, 259.804046630859, 266.521118164062, 1561.70556640625
InChI%3D1S%2FC21H25N%2Fc1-21%282%2C3%2915-8-5-9-16-22%284%2917-19-13-10-12-18-11-6-7-14-20%2818%2919%2Fh5-7%2C9-14H%2C16-17H2%2C1-4H3, 628.836486816406, 0.257143557071686, 346.657043457031, 29.2547359466553, 29.3101749420166, 13.3166980743408, 1.0, 0.00168327195569873, 0.272646099328995, 0.0612956397235394, 54.7298240661621, 0.244876116514206, 0.755123913288116, 0.0, 1.93092274665833, -0.283327996730804, 0.873697876930237, 154.246673583984, 475.650085449219, 0.998316705226898, -0.0128809278830886, 0.0335627719759941, -178.467391967773, 550.339477539062, 97.1594772338867, -8.11365509033203, 21.1410808563232, -112.416030883789, -5.11076498031616, 1.06028747558594, 321.403411865234, 299.610443115234, 728.806884765625
InChI%3D1S%2FC27H37FO6%2Fc1-5-6-7-23%2832%2934-15-22%2831%2927%2833%2916%282%2912-20-19-9-8-17-13-18%2829%2910-11-24%2817%2C3%2926%2819%2C28%2921%2830%2914-25%2820%2C27%294%2Fh10-11%2C13%2C16%2C19-21%2C30%2C33H%2C5-9%2C12%2C14-15H2%2C1-4H3%2Ft16-%2C19%2B%2C20%3F%2C21%2B%2C24%2B%2C25%2B%2C26%3F%2C27%2B%2Fm1%2Fs1, 537.235168457031, 0.138394683599472, 1083.68432617188, 73.8612289428711, 46.4416580200195, 17.0163440704346, 6.0, 0.263746440410614, 2.68404126167297, 0.0929340049624443, 77.5603408813477, 0.276727467775345, 0.723272562026978, 2.0, 0.15782305598259, -0.778715968132019, 2.03530168533325, 201.924621582031, 527.763061523438, 0.736253559589386, -0.069264143705368, 0.0319589301943779, -568.219421386719, 1485.13452148438, 147.341903686523, -50.5411911010742, 23.3200378417969, -414.622711181641, -36.8792839050293, 192.452514648438, 325.838439941406, 385.102203369141, 2053.35400390625
InChI%3D1S%2FC48H74O14%2Fc1-11-25%282%2943-28%285%2917-18-47%2862-43%2923-34-20-33%2861-47%2916-15-27%284%2942%2826%283%2913-12-14-32-24-55-45-40%2849%2929%286%2919-35%2846%2851%2958-34%2948%2832%2C45%2952%2959-39-22-37%2854-10%2944%2831%288%2957-39%2960-38-21-36%2853-9%2941%2850%2930%287%2956-38%2Fh12-15%2C19%2C25-26%2C28%2C30-31%2C33-45%2C49-50%2C52H%2C11%2C16-18%2C20-24H2%2C1-10H3%2Fb13-12%2B%2C27-15%2B%2C32-14%2B%2Ft25-%2C26-%2C28-%2C30-%2C31-%2C33%2B%2C34-%2C35-%2C36-%2C37%3F%2C38-%2C39-%2C40%2B%2C41-%2C42-%2C43%2B%2C44-%2C45%2B%2C47%2B%2C48%3F%2Fm0%2Fs1, , , , , 101.015319824219, , 14.0, , , , 145.050674438477, , , 3.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC16H16N4O%2Fc17-15%2818%2912-5-2-10%283-6-12%291-4-11-7-8-13%2816%2819%2920%299-14%2811%2921%2Fh1-9%2C21H%2C%28H3%2C17%2C18%29%28H3%2C19%2C20%29, 449.879150390625, 0.18204328417778, 450.938171386719, 79.8378524780273, 16.1713123321533, 23.0135231018066, 4.0, 0.242433711886406, 3.50464510917664, 0.110213935375214, 44.030689239502, 0.352978825569153, 0.647021174430847, 5.0, 2.24798178672791, -0.697584331035614, 1.27869379520416, 209.615737915039, 384.232147216797, 0.757566273212433, -0.0691837444901466, 0.0652578324079514, -414.258972167969, 759.349609375, 124.479866027832, -41.0846214294434, 38.7532272338867, -246.006820678711, -24.3980159759521, 143.96875, 174.616424560547, 228.17546081543, 1173.60864257812
InChI%3D1S%2FC18H18N6O8S3%2Fc25-13%289-4-2-1-3-5-9%2914%2826%2919-11-15%2827%2924-12%2817%2828%2929%2910%286-33-16%2811%2924%297-34-18-20-21-22-23%2818%298-35%2830%2C31%2932%2Fh1-5%2C11%2C13%2C16%2C25H%2C6-8H2%2C%28H%2C19%2C26%29%28H%2C28%2C29%29%28H%2C30%2C31%2C32%29%2Ft11%3F%2C13-%2C16-%2Fm1%2Fs1, , , , , 37.909725189209, , 14.0, , , , 65.3982772827148, , , 4.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC15H13NO3%2Fc1-9%2815%2817%2918%2910-4-5-13-12%287-10%298-11-3-2-6-16-14%2811%2919-13%2Fh2-7%2C9H%2C8H2%2C1H3%2C%28H%2C17%2C18%29, , , , , 18.4056911468506, , 3.0, , , , 38.5743103027344, , , 1.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC13H17N5O8S2%2Fc1-5-7%2810%2820%2918%285%2928%2823%2C24%2925%2916-9%2819%298%286-4-27-12%2814%2915-6%2917-26-13%282%2C3%2911%2821%2922%2Fh4-5%2C7H%2C1-3H3%2C%28H2%2C14%2C15%29%28H%2C16%2C19%29%28H%2C21%2C22%29%28H%2C23%2C24%2C25%29%2Fb17-8-%2Ft5-%2C7%3F%2Fm0%2Fs1, 445.629577636719, 0.10427287966013, 831.564086914062, 104.940940856934, 37.3189315795898, 20.1278896331787, 11.0, 0.363854736089706, 2.25390601158142, 0.104213029146194, 53.2650680541992, 0.485569715499878, 0.514430284500122, 5.0, 0.188579455018044, -1.59950411319733, 1.69457304477692, 340.149078369141, 360.366363525391, 0.636145234107971, -0.108788430690765, 0.0410168953239918, -1120.47729492188, 1187.07458496094, 238.279678344727, -76.2079772949219, 28.7329692840576, -784.911682128906, -53.3848609924316, 254.885864257812, 20.21728515625, 252.442199707031, 2307.55200195312
InChI%3D1S%2FC15H10BrClN4S%2Fc1-8-19-20-13-7-18-14%289-4-2-3-5-11%289%2917%2910-6-12%2816%2922-15%2810%2921%288%2913%2Fh2-6H%2C7H2%2C1H3, 532.046752929688, 0.19492743909359, 210.510635375977, 46.5682907104492, 21.0684833526611, 8.99905395507812, 4.0, 0.0257784612476826, 2.64664125442505, 0.106725998222828, 46.9315147399902, 0.501279473304749, 0.498720526695251, 1.0, 1.95018398761749, -0.709435045719147, 0.705813407897949, 273.761260986328, 272.363739013672, 0.974221527576447, -0.0550977848470211, 0.0301726013422012, -387.440216064453, 385.462371826172, 149.507873535156, -30.0902786254883, 16.4780120849609, -211.590789794922, -16.4330539703369, 14.0782623291016, -1.39751780033112, 148.744659423828, 772.902587890625
InChI%3D1S%2FC23H28ClN3O2S%2Fc1-18%2828%2929-16-15-26-13-11-25%2812-14-26%299-4-10-27-20-5-2-3-6-22%2820%2930-23-8-7-19%2824%2917-21%2823%2927%2Fh2-3%2C5-8%2C17H%2C4%2C9-16H2%2C1H3, 724.019104003906, 0.165257513523102, 777.702758789062, 48.7884330749512, 42.1237945556641, 18.4249782562256, 4.0, 0.0356612205505371, 0.204423889517784, 0.125861138105392, 69.1342010498047, 0.327892452478409, 0.672107517719269, 0.0, 0.09499591588974, -0.673078119754791, 1.37966239452362, 246.179473876953, 504.613861083984, 0.964338779449463, -0.0322961769998074, 0.0326863303780556, -505.342559814453, 1035.84130859375, 184.82991027832, -24.2477550506592, 24.540678024292, -379.407836914062, -18.2050514221191, 26.774206161499, 258.434387207031, 378.860717773438, 1541.18383789062
InChI%3D1S%2FC21H25N3O2S%2Fc25-14-16-26-15-13-23-9-11-24%2812-10-23%2921-17-5-1-3-7-19%2817%2927-20-8-4-2-6-18%2820%2922-21%2Fh1-8%2C25H%2C9-16H2, 647.975830078125, 0.190226793289185, 773.160217285156, 57.4667587280273, 36.8061752319336, 22.9210739135742, 5.0, 0.0906510800123215, 5.83458662033081, 0.101469814777374, 61.4338264465332, 0.263661742210388, 0.736338257789612, 1.0, 1.86536240577698, -0.545233845710754, 1.52269530296326, 187.877746582031, 524.693420410156, 0.909348905086517, -0.0355052836239338, 0.045141763985157, -388.517883300781, 1085.02880859375, 133.876266479492, -25.3000411987305, 32.1667175292969, -276.846649169922, -18.0280799865723, 64.595344543457, 336.815643310547, 373.881378173828, 1473.54663085938
InChI%3D1S%2FC23H30O6%2Fc1-13%2824%2929-12-19%2827%2923%2828%299-7-17-16-5-4-14-10-15%2825%296-8-21%2814%2C2%2920%2816%2918%2826%2911-22%2817%2C23%293%2Fh6%2C8%2C10%2C16-18%2C20%2C26%2C28H%2C4-5%2C7%2C9%2C11-12H2%2C1-3H3%2Ft16%3F%2C17-%2C18-%2C20%2B%2C21-%2C22%3F%2C23-%2Fm0%2Fs1, 481.596832275391, 0.162519156932831, 746.150817871094, 73.405403137207, 37.5862083435059, 17.1212825775146, 6.0, 0.283210158348083, 2.12904596328735, 0.106998890638351, 65.2957916259766, 0.315515697002411, 0.684484302997589, 2.0, 0.625884532928467, -0.76190459728241, 1.65288662910461, 211.988723754883, 459.891357421875, 0.716789841651917, -0.0713263601064682, 0.037927370518446, -511.908508300781, 1110.54162597656, 142.430999755859, -47.9227600097656, 25.48264503479, -343.941131591797, -32.1983489990234, 190.283264160156, 247.902648925781, 308.991851806641, 1622.4501953125
InChI%3D1S%2FC12H21N5O2S2%2Fc1-13-11%286-17%2818%2919%2914-4-5-20-8-10-9-21-12%2815-10%297-16%282%293%2Fh6%2C9%2C13-14H%2C4-5%2C7-8H2%2C1-3H3, 591.692626953125, 0.174807131290436, 446.061553955078, 46.4419822692871, 37.1061744689941, 12.3518514633179, 4.0, 0.0337168797850609, 0.0, 0.0735120922327042, 50.6938247680664, 0.321603685617447, 0.678396284580231, 3.0, 0.437458068132401, -0.563960671424866, 1.18962812423706, 196.930419921875, 415.408386230469, 0.966283142566681, -0.0429017134010792, 0.0329418890178204, -345.334991455078, 728.455505371094, 120.58814239502, -26.2703838348389, 20.1715965270996, -211.462020874023, -16.0863761901855, 20.6461544036865, 218.477951049805, 254.370666503906, 1073.79052734375
InChI%3D1S%2FC21H28O5%2Fc1-20-7-6-13%2824%298-12%2820%292-3-14-15-4-5-16%2818%2826%2910-22%2921%2815%2C11-23%299-17%2825%2919%2814%2920%2Fh8%2C11%2C14-17%2C19%2C22%2C25H%2C2-7%2C9-10H2%2C1H3%2Ft14%3F%2C15-%2C16-%2C17-%2C19%2B%2C20-%2C21%3F%2Fm0%2Fs1, 418.121185302734, 0.187786549329758, 544.493408203125, 80.3527221679688, 33.4837951660156, 16.4576148986816, 5.0, 0.328309953212738, 2.4279682636261, 0.100728005170822, 59.6402053833008, 0.327632367610931, 0.672367632389069, 2.0, 2.3486385345459, -0.684709131717682, 1.40516114234924, 203.948287963867, 418.54296875, 0.671690046787262, -0.0866107195615768, 0.0424717701971531, -426.225463867188, 874.700500488281, 126.956024169922, -53.9144134521484, 26.4383068084717, -265.321624755859, -33.5612525939941, 204.370071411133, 214.594680786133, 260.539337158203, 1300.92602539062
InChI%3D1S%2FC32H24N6O6S2.2Na%2Fc33-31-25-7-3-1-5-23%2825%2929%2845%2839%2C40%2941%2917-27%2831%2937-35-21-13-9-19%2810-14-21%2920-11-15-22%2816-12-20%2936-38-28-18-30%2846%2842%2C43%2944%2924-6-2-4-8-26%2824%2932%2828%2934%3B%3B%2Fh1-18H%2C33-34H2%2C%28H%2C39%2C40%2C41%29%28H%2C42%2C43%2C44%29%3B%3B%2Fq%3B2%2A%2B1%2Fp-2%2Fb37-35%2B%2C38-36%2B%3B%3B, , , , , 40.2385520935059, , 12.0, , , , 135.401443481445, , , 2.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC49H76O20%2Fc1-21-43%2867-38-17-32%2853%2944%2822%282%2962-38%2968-39-18-33%2864-24%284%2951%2945%2823%283%2963-39%2969-46-42%2858%2941%2857%2940%2856%2934%2819-50%2966-46%2931%2852%2916-37%2861-21%2965-27-9-11-47%285%2926%2814-27%297-8-29-30%2847%2915-35%2854%2948%286%2928%2810-12-49%2829%2C48%2959%2925-13-36%2855%2960-20-25%2Fh13%2C21-23%2C26-35%2C37-46%2C50%2C52-54%2C56-59H%2C7-12%2C14-20H2%2C1-6H3%2Ft21-%2C22-%2C23-%2C26-%2C27%2B%2C28-%2C29-%2C30%2B%2C31%2B%2C32%3F%2C33%2B%2C34%3F%2C35-%2C37%2B%2C38%2B%2C39%2B%2C40-%2C41%2B%2C42-%2C43%3F%2C44%3F%2C45%3F%2C46%2B%2C47%3F%2C48%2B%2C49%3F%2Fm1%2Fs1, , , , , 104.159729003906, , 20.0, , , , 152.956268310547, , , 8.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC6H12O6%2Fc7-1-2-3%288%294%289%295%2810%296%2811%2912-2%2Fh2-11H%2C1H2%2Ft2%3F%2C3-%2C4%3F%2C5-%2C6%3F%2Fm1%2Fs1, 124.013648986816, 0.17404505610466, 159.589691162109, 74.6259689331055, 15.0344839096069, 8.884446144104, 6.0, 0.63269978761673, 1.20941174030304, 0.0943442583084106, 23.3735160827637, 0.379987359046936, 0.620012640953064, 5.0, 1.34825909137726, -0.857979238033295, 1.39993607997894, 128.297286987305, 209.338394165039, 0.367300182580948, -0.143089920282364, 0.077935203909874, -289.684387207031, 472.668365478516, 43.317741394043, -48.3122634887695, 26.3137073516846, -97.8077850341797, -16.3119430541992, 213.622024536133, 81.0411071777344, 70.6801071166992, 762.352783203125
InChI%3D1S%2FC35H42N2O11%2Fc1-7-46-35%2840%2948-31-26%2842-3%2912-18%2813-27%2831%2943-4%2933%2838%2947-28-14-19-17-37-11-10-22-21-9-8-20%2841-2%2915-24%2821%2936-30%2822%2925%2837%2916-23%2819%2929%2832%2828%2944-5%2934%2839%2945-6%2Fh8-9%2C12-13%2C15%2C19%2C23%2C25%2C28-29%2C32%2C36H%2C7%2C10-11%2C14%2C16-17H2%2C1-6H3%2Ft19%3F%2C23-%2C25%2B%2C28%3F%2C29-%2C32-%2Fm0%2Fs1, 746.949768066406, 0.0888971015810966, 2721.34106445312, 82.9841995239258, 68.9431076049805, 32.9054756164551, 9.0, 0.182884395122528, 1.21014714241028, 0.0968742594122887, 101.960891723633, 0.232390061020851, 0.76760995388031, 1.0, 0.106629766523838, -0.985925734043121, 3.25662112236023, 212.434677124023, 701.695129394531, 0.817115604877472, -0.0514015592634678, 0.0393778905272484, -901.264099121094, 2976.974609375, 194.192886352539, -46.9876976013184, 35.9965019226074, -823.872375488281, -42.9528541564941, 167.180068969727, 489.260467529297, 641.4404296875, 3878.23852539062
InChI%3D1S%2FC26H36O3%2Fc1-26-15-14-21-20-10-8-19%2827%2916-18%2820%297-9-22%2821%2923%2826%2911-12-24%2826%2929-25%2828%2913-6-17-4-2-3-5-17%2Fh8%2C10%2C16-17%2C21-24%2C27H%2C2-7%2C9%2C11-15H2%2C1H3%2Ft21-%2C22%3F%2C23%2B%2C24%2B%2C26%3F%2Fm1%2Fs1, 620.544372558594, 0.204521507024765, 635.739685058594, 54.8344535827637, 34.5770034790039, 17.2758178710938, 2.0, 0.145923301577568, 7.04186916351318, 0.148707643151283, 67.5029983520508, 0.316548615694046, 0.683451414108276, 1.0, 0.33204248547554, -0.557776391506195, 1.20427966117859, 229.993942260742, 496.573577880859, 0.854076683521271, -0.0427450276911259, 0.0327255241572857, -405.262237548828, 874.990539550781, 167.10612487793, -31.057149887085, 23.7773036956787, -294.450378417969, -22.5651168823242, 106.023132324219, 266.579650878906, 360.794250488281, 1280.25280761719
InChI%3D1S%2FC7H17NO5%2Fc1-8-2-4%2810%296%2812%297%2813%295%2811%293-9%2Fh4-13H%2C2-3H2%2C1H3%2Ft4-%2C5%2B%2C6%2B%2C7%2B%2Fm0%2Fs1, 261.258514404297, 0.172689318656921, 281.617095947266, 64.2327651977539, 19.2445182800293, 10.6698579788208, 6.0, 0.380689859390259, 0.973763167858124, 0.0924414247274399, 28.7654819488525, 0.30462634563446, 0.69537365436554, 6.0, 1.92024898529053, -0.693240225315094, 1.58246648311615, 128.507873535156, 293.346221923828, 0.619310140609741, -0.0923067852854729, 0.0599562041461468, -292.446228027344, 667.569946289062, 54.2115707397461, -38.9399948120117, 25.2927684783936, -123.369636535645, -16.4269962310791, 160.595581054688, 164.838348388672, 123.749298095703, 960.016174316406
InChI%3D1S%2FC9H11N3O4%2Fc10-5-1-2-12-8-7%2816-9%2812%2911-5%296%2814%294%283-13%2915-8%2Fh1-2%2C4%2C6-8%2C10%2C13-14H%2C3H2%2Ft4%3F%2C6-%2C7%3F%2C8-%2Fm1%2Fs1, 280.131439208984, 0.175681740045547, 302.785339355469, 71.0410690307617, 22.8701057434082, 13.1305913925171, 7.0, 0.352091938257217, 3.47223210334778, 0.0940464735031128, 32.3498954772949, 0.275906562805176, 0.724093437194824, 4.0, 0.534688651561737, -0.617170810699463, 1.61971259117126, 119.291770935059, 313.071166992188, 0.647908091545105, -0.0940684154629707, 0.0702404677867889, -266.841766357422, 700.303649902344, 51.5773391723633, -40.6716957092285, 30.3693733215332, -115.372497558594, -17.5849342346191, 152.231506347656, 193.779388427734, 135.360366821289, 967.145446777344
InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29, 443.121734619141, 0.222920119762421, 208.702270507812, 55.542552947998, 30.232105255127, 9.65050029754639, 4.0, 0.109419763088226, 2.95840644836426, 0.242071062326431, 34.115894317627, 0.379494369029999, 0.620505630970001, 1.0, 2.76484966278076, -0.515568971633911, 0.842999160289764, 188.823196411133, 308.742004394531, 0.890580236911774, -0.0726479738950729, 0.0389807187020779, -256.529174804688, 419.447052001953, 93.9518585205078, -36.1471061706543, 19.3954486846924, -127.639999389648, -17.9855422973633, 54.4434661865234, 119.918807983398, 153.619277954102, 675.976257324219
InChI%3D1S%2FC4H11NO3%2Fc5-4%281-6%2C2-7%293-8%2Fh6-8H%2C1-3%2C5H2, 158.974182128906, 0.262389689683914, 101.412063598633, 65.7229995727539, 11.3652772903442, 7.22979211807251, 4.0, 0.506280779838562, 8.8026762008667, 0.139845967292786, 17.8807239532471, 0.348056674003601, 0.651943325996399, 4.0, 2.29551005363464, -0.522199690341949, 0.978129744529724, 112.071853637695, 209.921249389648, 0.493719190359116, -0.134380966424942, 0.069732092320919, -168.14469909668, 314.951019287109, 36.0863647460938, -43.2697448730469, 22.4532508850098, -54.1414337158203, -13.932559967041, 163.018920898438, 97.8494033813477, 67.5931930541992, 483.095733642578
InChI%3D1S%2FC9H8N2O2%2Fc10-9-11-8%2812%297%2813-9%296-4-2-1-3-5-6%2Fh1-5%2C7H%2C%28H2%2C10%2C11%2C12%29, 286.989562988281, 0.247856751084328, 131.835708618164, 61.6727333068848, 11.9816560745239, 11.7150974273682, 4.0, 0.311207830905914, 6.29634141921997, 0.188655465841293, 24.978343963623, 0.455452710390091, 0.544547259807587, 2.0, 3.90388774871826, -0.635162711143494, 0.759411692619324, 189.767227172852, 226.889022827148, 0.688792169094086, -0.080535925924778, 0.0674823373556137, -264.644500732422, 316.413635253906, 79.0677032470703, -33.5557975769043, 28.1169376373291, -110.26579284668, -13.9812326431274, 129.666687011719, 37.1218032836914, 94.5347290039062, 581.05810546875
InChI%3D1S%2FC24H36O3%2Fc1-6-7-8-9-12-23%282%2C3%2916-13-20%2826%2922-18-15-17%2825%2910-11-19%2818%2924%284%2C5%2927-21%2822%2914-16%2Fh13-14%2C18-19%2C26H%2C6-12%2C15H2%2C1-5H3%2Ft18-%2C19%3F%2Fm1%2Fs1, , , , , 42.2294502258301, , 1.0, , , , 68.6505508422852, , , 1.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC15H15NO2S%2Fc16-14%2817%2911-19%2818%2915%2812-7-3-1-4-8-12%2913-9-5-2-6-10-13%2Fh1-10%2C15H%2C11H2%2C%28H2%2C16%2C17%29, 456.682006835938, 0.225346103310585, 317.702484130859, 70.6749496459961, 20.7761058807373, 17.8695106506348, 3.0, 0.210015118122101, 10.5120306015015, 0.142093375325203, 42.0058937072754, 0.384293168783188, 0.61570680141449, 2.0, 2.03063416481018, -0.593361139297485, 0.950671315193176, 222.155868530273, 355.933685302734, 0.789984881877899, -0.0687845498323441, 0.0534715093672276, -343.015869140625, 549.573181152344, 128.425979614258, -39.7636299133301, 30.911319732666, -198.293884277344, -22.9869384765625, 121.40754699707, 133.777816772461, 205.761535644531, 892.589050292969
InChI%3D1S%2FC29H38F3N3O2S%2Fc1-2-3-4-5-11-28%2836%2937-21-20-34-18-16-33%2817-19-34%2914-8-15-35-24-9-6-7-10-26%2824%2938-27-13-12-23%2822-25%2827%2935%2929%2830%2C31%2932%2Fh6-7%2C9-10%2C12-13%2C22H%2C2-5%2C8%2C11%2C14-21H2%2C1H3, 808.378784179688, 0.124799884855747, 1389.04663085938, 55.478832244873, 56.2448654174805, 21.2561988830566, 4.0, 0.0300382059067488, 0.132323756814003, 0.153287082910538, 85.8531341552734, 0.264366000890732, 0.735633969306946, 0.0, 0.0, -0.718687474727631, 1.99984467029572, 220.326065063477, 613.0869140625, 0.969961822032928, -0.035965159535408, 0.0306030716747046, -598.963500976562, 1666.69653320312, 183.622619628906, -29.9738330841064, 25.5049991607666, -499.183990478516, -24.980583190918, 25.0342311859131, 392.760864257812, 510.954650878906, 2265.66015625
InChI%3D1S%2FC15H14ClN3O4S3%2Fc16-11-6-12-14%287-13%2811%2925%2817%2C20%2921%2926%2822%2C23%2919-15%2818-12%299-24-8-10-4-2-1-3-5-10%2Fh1-7H%2C8-9H2%2C%28H%2C18%2C19%29%28H2%2C17%2C20%2C21%29, 444.649108886719, 0.113315410912037, 417.830993652344, 76.8971481323242, 32.2768974304199, 16.1211967468262, 7.0, 0.297758400440216, 1.19479429721832, 0.118172690272331, 53.1231002807617, 0.503490388393402, 0.496509611606598, 2.0, 1.54044198989868, -1.05682349205017, 1.04217076301575, 318.802764892578, 314.382598876953, 0.702241599559784, -0.0812347829341888, 0.040210135281086, -669.165161132812, 659.887329101562, 201.861236572266, -51.4366760253906, 25.4604682922363, -423.70556640625, -32.5689506530762, 188.536254882812, -4.42013883590698, 199.062469482422, 1329.05249023438
InChI%3D1S%2FC6H18N4%2Fc7-1-3-9-5-6-10-4-2-8%2Fh9-10H%2C1-8H2, 358.723327636719, 0.255915373563766, 186.250350952148, 38.5528030395508, 19.6777267456055, 9.63902378082275, 4.0, 0.112376317381859, 3.33903694152832, 0.0949825718998909, 26.9622745513916, 0.112376317381859, 0.88762366771698, 4.0, 1.30695199966431, -0.144371524453163, 1.14034342765808, 45.4156494140625, 358.723327636719, 0.88762366771698, -0.0363786593079567, 0.0590162537992001, -58.3461608886719, 460.857177734375, 18.3542327880859, -14.702033996582, 23.8507671356201, -23.5799560546875, -5.94166469573975, 45.4156494140625, 313.307678222656, 144.974060058594, 519.203369140625
InChI%3D1S%2FC10H14N2O5%2Fc1-5-3-12%2810%2816%2911-9%285%2915%298-2-6%2814%297%284-13%2917-8%2Fh3%2C6-8%2C13-14H%2C2%2C4H2%2C1H3%2C%28H%2C11%2C15%2C16%29%2Ft6-%2C7%3F%2C8%2B%2Fm0%2Fs1, 270.409545898438, 0.174365222454071, 316.341766357422, 69.9990692138672, 25.1917266845703, 10.8785057067871, 7.0, 0.393356680870056, 6.26674318313599, 0.123726516962051, 35.8122749328613, 0.293572694063187, 0.706427335739136, 4.0, 0.0700385794043541, -0.661648750305176, 1.59213304519653, 130.859191894531, 314.887969970703, 0.606643319129944, -0.102286607027054, 0.0547509975731373, -294.928070068359, 709.688781738281, 58.3301162719727, -45.5939636230469, 24.4051036834717, -131.463363647461, -20.3233814239502, 175.337631225586, 184.028793334961, 140.360427856445, 1004.61688232422
InChI%3D1S%2FC10H12O3%2Fc1-2-7-13-10%2812%298-3-5-9%2811%296-4-8%2Fh3-6%2C11H%2C2%2C7H2%2C1H3, 289.987152099609, 0.304835230112076, 128.655014038086, 46.1598167419434, 15.9924840927124, 6.56616449356079, 2.0, 0.288189917802811, 10.5999422073364, 0.248006895184517, 28.0075168609619, 0.344339221715927, 0.655660808086395, 1.0, 0.889141023159027, -0.407103389501572, 0.775170862674713, 140.28173828125, 267.112274169922, 0.711810052394867, -0.0737427100539207, 0.0395623855292797, -165.851486206055, 315.799957275391, 57.1499366760254, -30.0423374176025, 16.1174793243408, -67.5669021606445, -12.2390689849854, 117.406845092773, 126.830543518066, 108.819946289062, 481.651458740234
InChI%3D1S%2FC23H27N5O7S%2Fc1-4-26-10-11-27%2819%2832%2918%2826%2931%2922%2835%2925-13%2812-8-6-5-7-9-12%2916%2829%2924-14-17%2830%2928-15%2821%2833%2934%2923%282%2C3%2936-20%2814%2928%2Fh5-9%2C13-15%2C20H%2C4%2C10-11H2%2C1-3H3%2C%28H%2C24%2C29%29%28H%2C25%2C35%29%28H%2C33%2C34%29%2Ft13-%2C14%3F%2C15%2B%2C20-%2Fm1%2Fs1, 578.566772460938, 0.0914802923798561, 1681.2646484375, 102.095817565918, 44.2085876464844, 30.1236972808838, 12.0, 0.311167597770691, 1.71425771713257, 0.0773377045989037, 72.4974136352539, 0.370555222034454, 0.629444777965546, 3.0, 0.0437789969146252, -1.40298008918762, 2.38317632675171, 311.238189697266, 528.685729980469, 0.688832402229309, -0.0788535997271538, 0.0427000522613525, -1178.39660644531, 2001.68688964844, 261.416412353516, -66.2310256958008, 35.8647956848145, -989.763427734375, -55.629020690918, 261.357116699219, 217.447509765625, 444.055755615234, 3180.08349609375
InChI%3D1S%2FC9H13N%2Fc1-8%2810%297-9-5-3-2-4-6-9%2Fh2-6%2C8H%2C7%2C10H2%2C1H3, 337.962677001953, 0.443858057260513, 70.8882064819336, 23.77170753479, 13.5516910552979, 5.31414747238159, 1.0, 0.0424737744033337, 6.65400362014771, 0.160715565085411, 25.6083087921143, 0.228071749210358, 0.771928250789642, 1.0, 3.70112729072571, -0.16812501847744, 0.56903350353241, 80.4988250732422, 272.455139160156, 0.957526206970215, -0.0246930252760649, 0.0426577031612396, -59.3403968811035, 200.842620849609, 28.4123821258545, -8.71550178527832, 15.0562057495117, -20.944429397583, -3.07617092132568, 14.9912872314453, 191.956314086914, 96.1641235351562, 260.183013916016
InChI%3D1S%2FC17H20N2O5S%2Fc1-2-3-9-19-14-10-12%2817%2820%2921%2911-15%2825%2818%2C22%2923%2916%2814%2924-13-7-5-4-6-8-13%2Fh4-8%2C10-11%2C19H%2C2-3%2C9H2%2C1H3%2C%28H%2C20%2C21%29%28H2%2C18%2C22%2C23%29, 444.883514404297, 0.143902227282524, 585.753234863281, 72.0292892456055, 31.2141399383545, 16.7019081115723, 6.0, 0.30606746673584, 4.99977016448975, 0.127663984894753, 52.3658599853516, 0.374151706695557, 0.625848293304443, 3.0, 0.843120634555817, -0.851991295814514, 1.4251366853714, 239.870468139648, 401.234405517578, 0.69393253326416, -0.0717160925269127, 0.0406357198953629, -546.215759277344, 913.662109375, 153.782135009766, -45.9775352478027, 26.0517578125, -350.181579589844, -29.4764213562012, 196.221343994141, 161.363922119141, 257.233337402344, 1459.87780761719
InChI%3D1S%2FC47H72O14%2Fc1-24%282%2941-27%285%2916-17-46%2861-41%2922-33-19-32%2860-46%2915-14-26%284%2942%2825%283%2912-11-13-31-23-54-44-39%2848%2928%286%2918-34%2845%2850%2957-33%2947%2831%2C44%2951%2958-38-21-36%2853-10%2943%2830%288%2956-38%2959-37-20-35%2852-9%2940%2849%2929%287%2955-37%2Fh11-14%2C18%2C24-25%2C27%2C29-30%2C32-44%2C48-49%2C51H%2C15-17%2C19-23H2%2C1-10H3%2Fb12-11%2B%2C26-14%2B%2C31-13%2B%2Ft25-%2C27-%2C29-%2C30-%2C32%2B%2C33-%2C34-%2C35-%2C36%3F%2C37-%2C38-%2C39%2B%2C40-%2C41%2B%2C42-%2C43-%2C44%2B%2C46%2B%2C47%3F%2Fm0%2Fs1, , , , , 98.8289031982422, , 14.0, , , , 141.957092285156, , , 3.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC4H9NO%2Fc1-4%286%295%282%293%2Fh1-3H3, 277.316528320312, 0.516490638256073, 44.4506912231445, 23.5038719177246, 12.7768630981445, 3.20599460601807, 2.0, 0.148247793316841, 23.6668891906738, 0.365085035562515, 14.9431371688843, 0.229674533009529, 0.770325481891632, 0.0, 3.08850502967834, -0.125023648142815, 0.419327706098557, 74.7782592773438, 250.805313110352, 0.85175222158432, -0.0419460833072662, 0.0302438996732235, -40.7056465148926, 136.526214599609, 24.3465728759766, -13.6569557189941, 9.84691715240479, -13.2530899047852, -4.44648027420044, 48.2670440673828, 176.027053833008, 81.6580963134766, 177.231857299805
InChI%3D1S%2FC18H26O5%2Fc1-12-6-5-9-14%2819%298-4-2-3-7-13-10-15%2820%2911-16%2821%2917%2813%2918%2822%2923-12%2Fh10-12%2C14%2C19-21H%2C2-9H2%2C1H3%2Ft12-%2C14%2B%2Fm0%2Fs1, 401.237152099609, 0.1882134526968, 479.024597167969, 61.7197341918945, 31.2973823547363, 14.0510063171387, 3.0, 0.278319925069809, 4.90449666976929, 0.142104625701904, 53.0266189575195, 0.256833165884018, 0.743166863918304, 3.0, 0.0, -0.535561978816986, 1.54969048500061, 142.793197631836, 413.183288574219, 0.721680104732513, -0.065555065870285, 0.0454563535749912, -297.759857177734, 861.591491699219, 79.3896560668945, -36.4470710754395, 25.2726631164551, -165.547470092773, -20.2637157440186, 154.739318847656, 270.390075683594, 229.720184326172, 1159.35131835938
InChI%3D1S%2FC7H8N4O2%2Fc1-10-5-4%288-3-9-5%296%2812%2911%282%297%2810%2913%2Fh3H%2C1-2H3%2C%28H%2C8%2C9%29, 270.220458984375, 0.193355321884155, 152.328521728516, 43.1069793701172, 20.3144836425781, 6.55393314361572, 6.0, 0.27430859208107, 2.08429098129272, 0.189216941595078, 26.3255157470703, 0.270375400781631, 0.729624569416046, 2.0, 1.28533339500427, -0.407114386558533, 1.09862303733826, 100.677734375, 271.685028076172, 0.725691378116608, -0.0684978365898132, 0.0472682490944862, -151.59423828125, 409.086334228516, 37.488639831543, -25.5060443878174, 17.6009349822998, -56.4480514526367, -9.49750137329102, 102.142311096191, 171.007293701172, 101.165390014648, 560.680541992188
InChI%3D1S%2FC15H12N2O2%2Fc18-13-15%2817-14%2819%2916-13%2C11-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H%2C%28H2%2C16%2C17%2C18%2C19%29, 416.821868896484, 0.204854264855385, 297.963684082031, 72.1516342163086, 15.7584838867188, 18.8839092254639, 4.0, 0.266965419054031, 5.93319511413574, 0.156459599733353, 38.2055168151855, 0.453653663396835, 0.546346366405487, 2.0, 2.20927906036377, -0.76518714427948, 0.92153388261795, 257.958862304688, 310.666229248047, 0.733034610748291, -0.0684842467308044, 0.0584036335349083, -435.104614257812, 524.007263183594, 146.681884765625, -38.9418601989746, 33.2097702026367, -247.411407470703, -22.1433200836182, 151.80322265625, 52.7073822021484, 176.652618408203, 959.111877441406
InChI%3D1S%2FC15H18N4O5%2Fc1-5-9%2816%2912%2821%298-6%284-24-14%2817%2922%2915%2823-2%2913-7%2818-13%293-19%2815%2910%288%2911%285%2920%2Fh6-7%2C13%2C18H%2C3-4%2C16H2%2C1-2H3%2C%28H2%2C17%2C22%29%2Ft6-%2C7%2B%2C13%3F%2C15%3F%2Fm1%2Fs1, 345.978790283203, 0.133460089564323, 576.312377929688, 83.7849426269531, 27.405725479126, 17.7603950500488, 9.0, 0.384545534849167, 1.97641170024872, 0.101959869265556, 46.8122749328613, 0.324832022190094, 0.675167977809906, 4.0, 0.631680548191071, -0.877400457859039, 1.8236893415451, 182.604873657227, 379.546844482422, 0.615454494953156, -0.0928421020507812, 0.0562011934816837, -493.232147216797, 1025.19006347656, 102.651641845703, -52.191349029541, 31.5935974121094, -277.271301269531, -29.3394546508789, 216.172927856445, 196.941955566406, 213.362899780273, 1518.42224121094
InChI%3D1S%2FC6H14O6S2%2Fc1-13%287%2C8%2911-5-3-4-6-12-14%282%2C9%2910%2Fh3-6H2%2C1-2H3, 440.363494873047, 0.194447576999664, 184.163833618164, 42.980770111084, 32.0888977050781, 5.86343336105347, 6.0, 0.0150405131280422, 0.265807032585144, 0.190717726945877, 30.50710105896, 0.336329191923141, 0.663670837879181, 0.0, 0.0383460745215416, -0.466906905174255, 0.921336889266968, 150.368713378906, 296.719207763672, 0.984959483146667, -0.0668012872338295, 0.0293336510658264, -208.748443603516, 411.918609619141, 67.2280349731445, -29.8660507202148, 13.1147212982178, -93.3289108276367, -13.3527498245239, 6.72443199157715, 146.350494384766, 132.659576416016, 620.667053222656
InChI%3D1S%2FC10H9N3O%2Fc11-9-5-8%286-13-10%289%2914%297-1-3-12-4-2-7%2Fh1-6H%2C11H2%2C%28H%2C13%2C14%29, 307.940246582031, 0.274150103330612, 160.235641479492, 56.1064872741699, 11.8188629150391, 11.3927383422852, 3.0, 0.288519650697708, 8.59603881835938, 0.175178974866867, 27.7031364440918, 0.317375630140305, 0.682624399662018, 2.0, 4.58837652206421, -0.397689193487167, 0.855366051197052, 137.365325927734, 295.450927734375, 0.711480319499969, -0.068814754486084, 0.0608164444565773, -172.126342773438, 370.21630859375, 59.4539451599121, -29.7841415405273, 26.3223438262939, -74.4990768432617, -12.8910608291626, 124.875991821289, 158.085586547852, 127.875953674316, 542.342651367188
InChI%3D1S%2FC7H9N3O%2Fc8-7%2811%2910-9-6-4-2-1-3-5-6%2Fh1-5%2C9H%2C%28H3%2C8%2C10%2C11%29, 282.937805175781, 0.262751519680023, 118.219528198242, 55.1929359436035, 9.83886337280273, 11.1020450592041, 4.0, 0.287441968917847, 8.50801753997803, 0.173533409833908, 22.4231376647949, 0.412243485450745, 0.587756514549255, 4.0, 2.87604546546936, -0.525901138782501, 0.749804079532623, 163.690887451172, 233.382446289062, 0.712558031082153, -0.0685849487781525, 0.0704144090414047, -208.821319580078, 297.727203369141, 64.9972915649414, -27.2332534790039, 27.9596843719482, -82.9173812866211, -10.8135986328125, 114.135543823242, 69.6915435791016, 92.6699447631836, 506.548522949219
InChI%3D1S%2FC21H19N3O3S%2Fc1-27-20-13-14%2824-28%282%2C25%2926%2911-12-19%2820%2923-21-15-7-3-5-9-17%2815%2922-18-10-6-4-8-16%2818%2921%2Fh3-13%2C24H%2C1-2H3%2C%28H%2C22%2C23%29, 578.021118164062, 0.174956470727921, 580.225708007812, 58.8028907775879, 32.4629325866699, 17.5188770294189, 5.0, 0.159072816371918, 1.75884425640106, 0.107673466205597, 58.2350654602051, 0.379749029874802, 0.620250999927521, 1.0, 0.0865961387753487, -0.75189208984375, 1.22807908058167, 261.024932861328, 426.336761474609, 0.840927183628082, -0.0484690368175507, 0.0370796471834183, -516.821838378906, 844.134521484375, 179.418548583984, -33.3157577514648, 25.4871311187744, -355.243530273438, -22.8999767303467, 109.340560913086, 165.311828613281, 293.047576904297, 1360.95629882812
InChI%3D1S%2FC23H29N3O2S%2Fc1-18%2828%2919-7-8-23-21%2817-19%2926%2820-5-2-3-6-22%2820%2929-23%2910-4-9-24-11-13-25%2814-12-24%2915-16-27%2Fh2-3%2C5-8%2C17%2C27H%2C4%2C9-16H2%2C1H3, 665.989440917969, 0.199031889438629, 765.087341308594, 54.1579933166504, 40.8810043334961, 19.342830657959, 5.0, 0.0822481736540794, 6.92087507247925, 0.105859339237213, 67.6209945678711, 0.267444312572479, 0.732555687427521, 1.0, 0.55969625711441, -0.530419588088989, 1.45287024974823, 194.07763671875, 531.597290039062, 0.917751848697662, -0.037899948656559, 0.0367312617599964, -384.912170410156, 1054.31140136719, 140.837265014648, -27.5030403137207, 26.6549530029297, -279.321105957031, -19.9582653045654, 59.685432434082, 337.519653320312, 385.766784667969, 1439.2236328125
InChI%3D1S%2FC20H4Cl4I4O5.2Na%2Fc21-10-8%289%2820%2831%2932%2911%2822%2913%2824%2912%2810%2923%297-3-1-5%2825%2916%2829%2914%2827%2918%283%2933-19-4%287%292-6%2826%2917%2830%2915%2819%2928%3B%3B%2Fh1-2%2C29H%2C%28H%2C31%2C32%29%3B%3B%2Fq%3B2%2A%2B1%2Fp-2, , , , , 30.533655166626, , 3.0, , , , 121.86434173584, , , 0.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC14H22N2O2%2Fc1-6-16%285%2914%2817%2918-13-9-7-8-12%2810-13%2911%282%2915%283%294%2Fh7-11H%2C6H2%2C1-5H3, 557.111755371094, 0.221669718623161, 373.912017822266, 36.5038642883301, 30.8845539093018, 13.5843420028687, 3.0, 0.0826132073998451, 1.01847910881042, 0.252948373556137, 43.1134452819824, 0.256303369998932, 0.743696630001068, 0.0, 3.23763847351074, -0.349420368671417, 1.01388728618622, 155.648223876953, 451.632995605469, 0.917386770248413, -0.023275462910533, 0.0368348471820354, -212.196426391602, 615.714721679688, 94.5222473144531, -14.1347522735596, 22.3691120147705, -128.862899780273, -8.58376979827881, 50.1694526672363, 295.984771728516, 274.268249511719, 827.9111328125
InChI%3D1S%2FC28H29F2N3O%2Fc29-22-11-7-20%288-12-22%2925%2821-9-13-23%2830%2914-10-21%294-3-17-32-18-15-24%2816-19-32%2933-27-6-2-1-5-26%2827%2931-28%2833%2934%2Fh1-2%2C5-14%2C24-25H%2C3-4%2C15-19H2%2C%28H%2C31%2C34%29, 663.165649414062, 0.158256828784943, 899.977111816406, 66.5651016235352, 40.9154167175293, 24.9055576324463, 4.0, 0.167521268129349, 1.08167397975922, 0.0927276909351349, 75.1665802001953, 0.384105026721954, 0.615894973278046, 2.0, 1.06668972969055, -0.884457647800446, 1.41818761825562, 305.984130859375, 490.631622314453, 0.832478761672974, -0.044313583523035, 0.039246279746294, -704.572875976562, 1129.75061035156, 243.751770019531, -35.300895690918, 31.2642040252686, -561.273864746094, -28.1212501525879, 133.450073242188, 184.647506713867, 390.844879150391, 1834.32348632812
InChI%3D1S%2FC9H13NO2%2Fc1-10-6-9%2812%297-3-2-4-8%2811%295-7%2Fh2-5%2C9-12H%2C6H2%2C1H3%2Ft9-%2Fm0%2Fs1, 293.208465576172, 0.304697543382645, 140.153732299805, 48.6326026916504, 14.8716907501221, 8.74617481231689, 2.0, 0.267785876989365, 7.15888786315918, 0.171687260270119, 27.212308883667, 0.310974031686783, 0.689025938510895, 3.0, 3.76768922805786, -0.394472181797028, 0.874033033847809, 124.526718139648, 275.914184570312, 0.732214093208313, -0.0669043585658073, 0.0545432865619659, -157.962799072266, 349.998565673828, 49.8655891418457, -26.7912406921387, 21.8413619995117, -63.2547607421875, -10.7283086776733, 107.232414245605, 151.387451171875, 110.487319946289, 507.961364746094
InChI%3D1S%2FC21H27NO4%2Fc23-14-5-4-13-10-16-21%2825%297-6-15%2824%2919-20%2821%2C17%2813%2918%2814%2926-19%298-9-22%2816%2911-12-2-1-3-12%2Fh4-5%2C12%2C15-16%2C19%2C23-25H%2C1-3%2C6-11H2%2Ft15%3F%2C16-%2C19%2B%2C20%2B%2C21-%2Fm1%2Fs1, 456.473022460938, 0.181752979755402, 665.973754882812, 70.7628707885742, 33.4125900268555, 21.7210807800293, 3.0, 0.276865512132645, 5.17094230651855, 0.101607322692871, 59.271411895752, 0.220671594142914, 0.779328405857086, 3.0, 3.91335368156433, -0.473250359296799, 1.67134082317352, 139.297225952148, 491.945007324219, 0.723134458065033, -0.0575893260538578, 0.0545116513967514, -298.735626220703, 1055.02099609375, 87.930290222168, -36.3528137207031, 34.4100570678711, -188.57453918457, -22.9474315643311, 174.76921081543, 352.647766113281, 310.536468505859, 1353.75659179688
InChI%3D1S%2FC8H12N2%2Fc1-9-7-5-8-4-2-3-6-10-8%2Fh2-4%2C6%2C9H%2C5%2C7H2%2C1H3, 368.060333251953, 0.431899398565292, 89.5130462646484, 27.116828918457, 15.0984840393066, 6.44730377197266, 2.0, 0.076008677482605, 5.92774724960327, 0.164861977100372, 24.28151512146, 0.236197769641876, 0.763802230358124, 1.0, 3.16202235221863, -0.174453228712082, 0.564136385917664, 94.0864105224609, 304.251007080078, 0.923991322517395, -0.0274423025548458, 0.0406327210366726, -69.4912490844727, 224.716644287109, 37.4781379699707, -10.9312963485718, 16.1855335235596, -27.680965423584, -4.35434436798096, 30.277099609375, 210.164596557617, 121.194564819336, 294.207885742188
InChI%3D1S%2FC26H34O8.Na%2Fc1-14-10-16-17-7-9-26%2833%2C20%2829%2913-34-22%2832%295-4-21%2830%2931%2925%2817%2C3%2912-19%2828%2923%2816%2924%282%298-6-15%2827%2911-18%2814%2924%3B%2Fh6%2C8%2C11%2C14%2C16-17%2C19%2C23%2C28%2C33H%2C4-5%2C7%2C9-10%2C12-13H2%2C1-3H3%2C%28H%2C30%2C31%29%3B%2Fq%3B%2B1%2Fp-1%2Ft14-%2C16%3F%2C17-%2C19-%2C23%2B%2C24-%2C25-%2C26-%3B%2Fm0.%2Fs1, , , , , 42.7818298339844, , 8.0, , , , 97.7801666259766, , , 2.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC16H13ClN2O2%2Fc1-19-13-8-7-11%2817%299-12%2813%2914%2818-15%2820%2916%2819%2921%2910-5-3-2-4-6-10%2Fh2-9%2C15%2C20H%2C1H3, 441.460418701172, 0.224958568811417, 321.701232910156, 70.6918869018555, 18.8896903991699, 17.9301929473877, 4.0, 0.254197776317596, 8.23884201049805, 0.159499868750572, 42.8123092651367, 0.432861149311066, 0.567138850688934, 1.0, 0.842697381973267, -0.700770378112793, 0.918156087398529, 256.22216796875, 335.704772949219, 0.745802223682404, -0.0682527795433998, 0.0511739253997803, -414.804870605469, 543.481323242188, 151.664810180664, -40.4006614685059, 30.2912254333496, -245.5341796875, -23.9142398834229, 150.466522216797, 79.4825897216797, 198.712692260742, 958.286193847656
InChI%3D1S%2FC21H39N7O12%2Fc1-5-21%2836%2C4-30%2916%2840-17-9%2826-2%2913%2834%2910%2831%296%283-29%2938-17%2918%2837-5%2939-15-8%2828-20%2824%2925%2911%2832%297%2827-19%2822%2923%2912%2833%2914%2815%2935%2Fh4-18%2C26%2C29%2C31-36H%2C3H2%2C1-2H3%2C%28H4%2C22%2C23%2C27%29%28H4%2C24%2C25%2C28%29%2Ft5-%2C6%3F%2C7%2B%2C8%3F%2C9-%2C10-%2C11%2B%2C12-%2C13-%2C14%2B%2C15%2B%2C16-%2C17%3F%2C18%3F%2C21%2B%2Fm0%2Fs1, 447.070922851562, 0.0618221238255501, 2495.62060546875, 143.598785400391, 51.9170722961426, 40.8721389770508, 19.0, 0.429186254739761, 1.39089286327362, 0.0332566946744919, 80.2889251708984, 0.360481172800064, 0.639518797397614, 14.0, 0.421559661626816, -2.29321002960205, 4.06831502914429, 282.334930419922, 500.881896972656, 0.570813775062561, -0.116715870797634, 0.0666290074586868, -1796.08068847656, 3186.37280273438, 221.129455566406, -91.4138259887695, 52.1849594116211, -1406.72058105469, -71.5968475341797, 336.145874023438, 218.546966552734, 392.299102783203, 4982.45361328125
InChI%3D1S%2FC19H21N%2Fc1-20-14-6-11-19-17-9-4-2-7-15%2817%2912-13-16-8-3-5-10-18%2816%2919%2Fh2-5%2C7-11%2C20H%2C6%2C12-14H2%2C1H3, 556.615600585938, 0.298446655273438, 255.674285888672, 31.3974151611328, 23.6173477172852, 11.8897905349731, 1.0, 0.0192529242485762, 3.26108241081238, 0.113919749855995, 48.542652130127, 0.256637841463089, 0.743362128734589, 1.0, 0.544349849224091, -0.274037897586823, 0.79376208782196, 145.652877807617, 421.889587402344, 0.980747103691101, -0.0184088628739119, 0.036912839859724, -155.528137207031, 450.493682861328, 82.664192199707, -10.447811126709, 20.9496040344238, -88.2688217163086, -5.92957639694214, 10.9268522262573, 276.236694335938, 239.440246582031, 606.021789550781
InChI%3D1S%2FC27H34N2O7%2Fc1-5-36-27%2833%2921%2812-11-18-9-7-6-8-10-18%2928-17%282%2925%2830%2929-16-20-15-24%2835-4%2923%2834-3%2914-19%2820%2913-22%2829%2926%2831%2932%2Fh6-10%2C14-15%2C17%2C21-22%2C28H%2C5%2C11-13%2C16H2%2C1-4H3%2C%28H%2C31%2C32%29%2Ft17-%2C21-%2C22-%2Fm0%2Fs1, 702.746887207031, 0.10597986727953, 1793.18041992188, 88.4795761108398, 48.431037902832, 30.7318515777588, 7.0, 0.210096642374992, 1.4276020526886, 0.0853654369711876, 78.0049591064453, 0.306032419204712, 0.693967580795288, 2.0, 0.0, -0.999084651470184, 2.26555204391479, 272.265350341797, 617.396484375, 0.789903342723846, -0.0606256015598774, 0.0388274453580379, -888.847473144531, 2015.5751953125, 242.224105834961, -53.9362831115723, 34.5432968139648, -790.773681640625, -47.9850540161133, 186.914962768555, 345.131134033203, 549.274108886719, 2904.42260742188
InChI%3D1S%2FC29H41NO4%2Fc1-25%282%2C3%2926%284%2C32%2920-15-27-10-11-29%2820%2C33-5%2924-28%2827%2912-13-30%2816-17-6-7-17%2921%2827%2914-18-8-9-19%2831%2923%2834-24%2922%2818%2928%2Fh8-9%2C17%2C20-21%2C24%2C31-32H%2C6-7%2C10-16H2%2C1-5H3%2Ft20-%2C21-%2C24-%2C26%2B%2C27%3F%2C28%2B%2C29%3F%2Fm1%2Fs1, 738.233520507812, 0.164897277951241, 1263.7109375, 53.5301856994629, 48.4470748901367, 23.834981918335, 3.0, 0.103067822754383, 2.41378879547119, 0.0924673080444336, 81.3529281616211, 0.208414539694786, 0.791585445404053, 2.0, 2.00874614715576, -0.491144895553589, 1.86543190479279, 171.538726806641, 651.526306152344, 0.896932184696198, -0.0298535078763962, 0.0351841039955616, -404.244201660156, 1535.37182617188, 141.187530517578, -24.5713787078857, 28.9588069915771, -332.719268798828, -20.2238426208496, 84.8315277099609, 479.987609863281, 536.24853515625, 1939.61596679688
InChI%3D1S%2FC9H13NO%2Fc1-7%2810%299%2811%298-5-3-2-4-6-8%2Fh2-7%2C9%2C11H%2C10H2%2C1H3%2Ft7-%2C9-%2Fm1%2Fs1, 336.3544921875, 0.359530329704285, 108.009429931641, 35.5520286560059, 13.5516910552979, 7.00340890884399, 2.0, 0.119932889938354, 8.15025615692139, 0.196102246642113, 26.4103088378906, 0.311693906784058, 0.688306093215942, 2.0, 2.46408820152283, -0.334846287965775, 0.739432990550995, 119.12686920166, 263.065002441406, 0.880067110061646, -0.0450760535895824, 0.047945361584425, -127.975524902344, 282.605255126953, 45.5293197631836, -17.2277011871338, 18.3243274688721, -48.911205291748, -6.58428716659546, 45.8373756408691, 143.938125610352, 100.541297912598, 410.580780029297
InChI%3D1S%2FC16H16N4O8S%2Fc1-26-19-9%288-3-2-4-27-8%2912%2821%2918-10-13%2822%2920-11%2815%2823%2924%297%285-28-16%2817%2925%296-29-14%2810%2920%2Fh2-4%2C10%2C14H%2C5-6H2%2C1H3%2C%28H2%2C17%2C25%29%28H%2C18%2C21%29%28H%2C23%2C24%29%2Fb19-9-%2Ft10%3F%2C14-%2Fm1%2Fs1, , , , , 30.7353115081787, , 9.0, , , , 52.5446891784668, , , 4.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC17H26ClN%2Fc1-13%282%2912-16%2819%283%294%2917%2810-5-11-17%2914-6-8-15%2818%299-7-14%2Fh6-9%2C13%2C16H%2C5%2C10-12H2%2C1-4H3, 562.699340820312, 0.296695828437805, 231.798614501953, 27.6062488555908, 30.8233814239502, 7.95486450195312, 1.0, 0.0, 0.0, 0.0706279501318932, 50.5366172790527, 0.288013607263565, 0.711986362934113, 0.0, 0.306519240140915, -0.296141535043716, 0.732079029083252, 162.065078735352, 400.63427734375, 1.0, -0.0239368975162506, 0.0251234881579876, -166.638641357422, 411.940399169922, 91.1939163208008, -13.469277381897, 14.1369705200195, -93.767463684082, -7.5791540145874, 0.0, 238.569213867188, 225.436660766602, 578.579040527344
InChI%3D1S%2FC8H11N3O3S%2Fc9-5-1-2-11%288%2813%2910-5%296-4-15-7%283-12%2914-6%2Fh1-2%2C6-7%2C12H%2C3-4H2%2C%28H2%2C9%2C10%2C13%29%2Ft6-%2C7%2B%2Fm1%2Fs1, 374.592437744141, 0.196636319160461, 330.285217285156, 67.9936065673828, 23.2341041564941, 13.3552303314209, 6.0, 0.23726125061512, 3.61198663711548, 0.106969252228737, 32.6878967285156, 0.313936114311218, 0.686063885688782, 4.0, 0.269767194986343, -0.626613080501556, 1.36937606334686, 154.178741455078, 336.936279296875, 0.762738764286041, -0.0830760896205902, 0.0553713291883469, -307.739074707031, 672.521118164062, 75.7194900512695, -40.7999153137207, 27.1936912536621, -151.135284423828, -20.0374507904053, 116.522560119629, 182.757537841797, 165.474456787109, 980.260192871094
InChI%3D1S%2FC14H15N7.2C4H7NO3%2Fc15-13%2816%299-1-5-11%286-2-9%2919-21-20-12-7-3-10%284-8-12%2914%2817%2918%3B2%2A1-3%286%295-2-4%287%298%2Fh1-8H%2C%28H3%2C15%2C16%29%28H3%2C17%2C18%29%28H%2C19%2C20%29%3B2%2A2H2%2C1H3%2C%28H%2C5%2C6%29%28H%2C7%2C8%29, , , , , 35.5990028381348, , 15.0, , , , 72.7689971923828, , , 9.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC28H38O3%2Fc1-26-11-14-28%2815-12-26%2C16-13-26%2925%2830%2931-24-8-7-23-22-5-3-18-17-19%2829%294-6-20%2818%2921%2822%299-10-27%2823%2C24%292%2Fh11%2C14%2C17%2C20-24H%2C3-10%2C12-13%2C15-16H2%2C1-2H3%2Ft20%3F%2C21-%2C22%3F%2C23%2B%2C24%2B%2C26%3F%2C27%3F%2C28%3F%2Fm1%2Fs1, 632.901062011719, 0.174368932843208, 726.945434570312, 40.846019744873, 45.3738670349121, 13.3943433761597, 3.0, 0.0952263325452805, 0.148974865674973, 0.152104437351227, 77.0241317749023, 0.167608574032784, 0.832391440868378, 0.0, 0.0, -0.299142926931381, 1.48562800884247, 117.24439239502, 582.268676757812, 0.904773652553558, -0.0310186091810465, 0.0273734610527754, -209.25439453125, 1039.21630859375, 82.0139923095703, -21.6979236602783, 19.1480941772461, -146.376190185547, -15.1779823303223, 66.6120681762695, 465.024322509766, 407.304595947266, 1248.470703125
InChI%3D1S%2FC19H17N3O4S2%2Fc23-14%289-13-5-4-8-27-13%2920-15-17%2824%2922-16%2819%2825%2926%2912%2811-28-18%2815%2922%2910-21-6-2-1-3-7-21%2Fh1-8%2C15%2C18H%2C9-11H2%2C%28H-%2C20%2C23%2C25%2C26%29%2Ft15%3F%2C18-%2Fm1%2Fs1, , , , , 31.731725692749, , 6.0, , , , 57.7502746582031, , , 2.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC8H11Cl3O6%2Fc9-8%2810%2C11%297-16-5-3%2814%294%282%2813%291-12%2915-6%285%2917-7%2Fh2-7%2C12-14H%2C1H2%2Ft2-%2C3%2B%2C4%3F%2C5%3F%2C6-%2C7%2B%2Fm1%2Fs1, 277.406646728516, 0.157797574996948, 226.690704345703, 85.5069198608398, 19.0332775115967, 11.3491182327271, 6.0, 0.405588030815125, 5.78364372253418, 0.127349451184273, 32.7667236328125, 0.582079410552979, 0.417920559644699, 3.0, 0.0, -1.44965136051178, 1.04081857204437, 271.651184082031, 195.03971862793, 0.594411969184875, -0.131111711263657, 0.0521078854799271, -676.5390625, 485.740570068359, 126.777130126953, -61.1886444091797, 24.3182754516602, -315.734619140625, -28.5561847686768, 189.284240722656, -76.6114501953125, 91.0232620239258, 1162.27966308594
InChI%3D1S%2FC20H24N2O2S%2Fc1-3-22%284-2%2912-11-21-16-10-9-14%2813-23%2920-18%2816%2919%2824%2915-7-5-6-8-17%2815%2925-20%2Fh5-10%2C21%2C23H%2C3-4%2C11-13H2%2C1-2H3, 603.411804199219, 0.21815687417984, 593.967224121094, 59.0106811523438, 32.1149673461914, 18.353235244751, 4.0, 0.124916300177574, 7.95246076583862, 0.117271400988102, 57.9070320129395, 0.303050488233566, 0.696949541568756, 2.0, 1.58251297473907, -0.543184876441956, 1.2492059469223, 208.967712402344, 480.579833984375, 0.875083684921265, -0.0469791144132614, 0.0385997258126736, -374.551818847656, 861.386901855469, 144.093170166016, -32.3943328857422, 26.6163463592529, -258.271270751953, -22.3374328613281, 86.1357269287109, 271.612121582031, 331.382659912109, 1235.93872070312
InChI%3D1S%2FC33H47NO13%2Fc1-18-10-8-6-4-3-5-7-9-11-21%2845-32-30%2839%2928%2834%2929%2838%2919%282%2944-32%2915-25-27%2831%2840%2941%2922%2836%2917-33%2842%2C47-25%2916-20%2835%2914-24-23%2846-24%2912-13-26%2837%2943-18%2Fh3-9%2C11-13%2C18-25%2C27-30%2C32%2C35-36%2C38-39%2C42H%2C10%2C14-17%2C34H2%2C1-2H3%2C%28H%2C40%2C41%29%2Fb4-3%2B%2C7-5%2B%2C8-6%2B%2C11-9%2B%2C13-12%2B%2Ft18-%2C19-%2C20%2B%2C21%2B%2C22%2B%2C23-%2C24%3F%2C25%3F%2C27-%2C28%2B%2C29-%2C30%2B%2C32%3F%2C33-%2Fm1%2Fs1, 614.850158691406, 0.0719523280858994, 3062.06396484375, 123.386199951172, 62.2167282104492, 42.1720275878906, 14.0, 0.323682397603989, 0.942595422267914, 0.0523610673844814, 100.945274353027, 0.320838809013367, 0.679161190986633, 7.0, 0.167961865663528, -1.75021386146545, 3.70490503311157, 291.679229736328, 617.435302734375, 0.676317632198334, -0.0846957936882973, 0.051025502383709, -1591.14477539062, 3368.18286132812, 265.169830322266, -76.998176574707, 46.3880271911621, -1446.53283691406, -70.0001602172852, 294.264373779297, 325.756072998047, 561.319396972656, 4959.32763671875
InChI%3D1S%2FC11H12ClNO3S%2Fc1-13-10%2814%296-7-17%2815%2C16%2911%2813%298-2-4-9%2812%295-3-8%2Fh2-5%2C11H%2C6-7H2%2C1H3, 414.932708740234, 0.217143654823303, 210.591461181641, 58.0401496887207, 22.9524841308594, 10.2603645324707, 4.0, 0.242501139640808, 8.57103061676025, 0.158649310469627, 35.9475173950195, 0.45617601275444, 0.543824017047882, 0.0, 3.34283566474915, -0.588739812374115, 0.701858162879944, 249.878067016602, 297.888732910156, 0.757498860359192, -0.0717620775103569, 0.0341956913471222, -322.492126464844, 384.45458984375, 136.874908447266, -39.3088836669922, 18.7312641143799, -176.650482177734, -21.5321006774902, 132.834075927734, 48.0106620788574, 163.173553466797, 706.946716308594
InChI%3D1S%2FC9H14N2O3%2Fc1-4-9%285-2%296%2812%2910-8%2814%2911%283%297%289%2913%2Fh4-5H2%2C1-3H3%2C%28H%2C10%2C12%2C14%29, 316.310760498047, 0.244973570108414, 197.288833618164, 49.2460327148438, 20.5208988189697, 9.70960712432861, 5.0, 0.291608452796936, 3.16736221313477, 0.233284473419189, 29.7811012268066, 0.301606148481369, 0.698393881320953, 1.0, 6.48545026779175, -0.427327752113342, 0.989512622356415, 134.673080444336, 311.846588134766, 0.708391547203064, -0.0615895614027977, 0.0486990474164486, -190.810241699219, 441.836853027344, 60.1341781616211, -27.5009498596191, 21.7450828552246, -85.2005310058594, -12.2797145843506, 130.208908081055, 177.173522949219, 139.245635986328, 632.647094726562
InChI%3D1S%2FC11H12N4O2S%2Fc1-8-6-7-13-11%2814-8%2915-18%2816%2C17%2910-4-2-9%2812%293-5-10%2Fh2-7H%2C12H2%2C1H3%2C%28H%2C13%2C14%2C15%29, 392.787994384766, 0.198785156011581, 256.696228027344, 51.8726615905762, 22.2344837188721, 11.3619060516357, 6.0, 0.235390573740005, 3.96363615989685, 0.162566676735878, 36.2655143737793, 0.360671937465668, 0.639328062534332, 2.0, 0.228801786899567, -0.548745512962341, 0.972707688808441, 185.281021118164, 328.429626464844, 0.764609396457672, -0.05792236328125, 0.0430540554225445, -281.896392822266, 499.690307617188, 95.1808242797852, -29.7553329467773, 22.1173267364502, -144.813171386719, -15.2856311798096, 120.922645568848, 143.14860534668, 168.717788696289, 781.586669921875
InChI%3D1S%2FC10H21N%2Fc1-9%2811-2%298-10-6-4-3-5-7-10%2Fh9-11H%2C3-8H2%2C1-2H3, 378.530517578125, 0.442455351352692, 97.4908981323242, 12.9073905944824, 23.6173477172852, 4.58435010910034, 1.0, 0.000466625846456736, 0.0781883150339127, 0.170388773083687, 32.7026519775391, 0.049710601568222, 0.9502894282341, 1.0, 3.01924824714661, -0.0355590358376503, 0.679761946201324, 18.8257656097412, 359.881469726562, 0.999533355236053, -0.00211807200685143, 0.0319646932184696, -13.4664649963379, 257.430786132812, 7.12945365905762, -0.802129209041595, 12.105260848999, -5.0998477935791, -0.303772121667862, 0.176714584231377, 341.055725097656, 136.28971862793, 270.897247314453
InChI%3D1S%2FC22H31NO3%2Fc1-3-23%284-2%2917-11-12-18-26-21%2824%2922%2825%2C19-13-7-5-8-14-19%2920-15-9-6-10-16-20%2Fh5%2C7-8%2C13-14%2C20%2C25H%2C3-4%2C6%2C9-10%2C15-18H2%2C1-2H3, 700.718566894531, 0.182338178157806, 877.878845214844, 45.1901550292969, 38.7434158325195, 18.5725708007812, 4.0, 0.0667207166552544, 2.05114984512329, 0.145861759781837, 62.8965835571289, 0.241224780678749, 0.758775234222412, 1.0, 0.165137603878975, -0.495084524154663, 1.55729377269745, 181.114791870117, 569.698608398438, 0.933279275894165, -0.0272418614476919, 0.0329464040696621, -371.716094970703, 1169.23706054688, 135.983413696289, -20.4535541534424, 24.7366008758545, -279.089416503906, -15.3568029403687, 50.0948066711426, 388.583801269531, 427.737335205078, 1540.953125
InChI%3D1S%2FC8H9NO%2Fc1-7%2810%299-8-5-3-2-4-6-8%2Fh2-6H%2C1H3%2C%28H%2C9%2C10%29, 288.914428710938, 0.418721497058868, 72.8051528930664, 31.676399230957, 11.158863067627, 5.63060998916626, 2.0, 0.178895741701126, 10.1360063552856, 0.263500660657883, 21.9831371307373, 0.292816430330276, 0.707183539867401, 1.0, 5.61349534988403, -0.243491351604462, 0.588058054447174, 103.030639648438, 248.830200195312, 0.821104288101196, -0.0445460826158524, 0.045479279011488, -85.6750717163086, 206.914611816406, 36.2524490356445, -15.6740217208862, 16.0023765563965, -30.1457023620605, -5.51507472991943, 62.9464073181152, 145.799560546875, 87.5536041259766, 292.589691162109
InChI%3D1S%2FC21H27NO%2Fc1-5-20%2823%2921%2816-17%282%2922%283%294%2C18-12-8-6-9-13-18%2919-14-10-7-11-15-19%2Fh6-15%2C17H%2C5%2C16H2%2C1-4H3, 600.207153320312, 0.216190502047539, 406.267730712891, 32.564582824707, 32.45458984375, 12.5984649658203, 2.0, 0.0262883976101875, 0.0, 0.103897988796234, 56.8654098510742, 0.245618715882301, 0.75438129901886, 0.0, 0.0, -0.348129838705063, 1.06922888755798, 151.402221679688, 465.009368896484, 0.973711609840393, -0.0196722242981195, 0.0331570580601692, -214.591278076172, 659.085144042969, 93.3260879516602, -12.1261873245239, 20.4383964538574, -132.276550292969, -7.47472238540649, 16.2044734954834, 313.607147216797, 286.637176513672, 873.676391601562
InChI%3D1S%2FC30H32N2O2%2Fc1-2-34-28%2833%2929%2825-12-6-3-7-13-25%2918-21-32%2822-19-29%2923-20-30%2824-31%2C26-14-8-4-9-15-26%2927-16-10-5-11-17-27%2Fh3-17H%2C2%2C18-23H2%2C1H3, 722.323608398438, 0.142148166894913, 932.29296875, 57.7819747924805, 40.4966239929199, 21.5903034210205, 4.0, 0.0922548994421959, 0.0, 0.122535392642021, 77.9413757324219, 0.336419105529785, 0.663580894470215, 0.0, 0.0, -0.746454656124115, 1.47236883640289, 267.700134277344, 528.033874511719, 0.907745122909546, -0.0385171584784985, 0.0340975299477577, -593.979309082031, 1171.61389160156, 213.018081665039, -30.6494121551514, 27.1325626373291, -472.649536132812, -24.3887786865234, 73.4103546142578, 260.333740234375, 420.174468994141, 1765.59326171875
InChI%3D1S%2FC22H20N4O8S2%2Fc23-18%2827%2913-6-8-25%289-7-13%2910-14-11-35-21-15%2820%2829%2926%2821%2916%2814%2922%2830%2931%2924-19%2828%2917%2836%2832%2C33%2934%2912-4-2-1-3-5-12%2Fh1-9%2C15%2C17%2C21H%2C10-11H2%2C%28H4-%2C23%2C24%2C27%2C28%2C30%2C31%2C32%2C33%2C34%29%2Ft15-%2C17%3F%2C21-%2Fm1%2Fs1, , , , , 39.207347869873, , 11.0, , , , 69.3386535644531, , , 5.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC19H17Cl2N3O5S%2Fc1-7-10%2812%2823-29-7%2911-8%2820%295-4-6-9%2811%2921%2915%2825%2922-13-16%2826%2924-14%2818%2827%2928%2919%282%2C3%2930-17%2813%2924%2Fh4-6%2C13-14%2C17H%2C1-3H3%2C%28H%2C22%2C25%29%28H%2C27%2C28%29%2Ft13%3F%2C14-%2C17%2B%2Fm0%2Fs1, 520.922668457031, 0.122960560023785, 752.901123046875, 85.0443115234375, 32.5493469238281, 20.1216793060303, 6.0, 0.252891808748245, 1.3201699256897, 0.0981320142745972, 62.0126533508301, 0.453003168106079, 0.546996831893921, 3.0, 2.03066658973694, -1.2825516462326, 1.54866850376129, 315.857330322266, 381.394622802734, 0.747108221054077, -0.0805817246437073, 0.0413889810442924, -894.261657714844, 1079.81213378906, 220.232147216797, -56.1857681274414, 28.858549118042, -623.525695800781, -39.1756362915039, 176.329299926758, 65.5372695922852, 265.928131103516, 1974.07385253906
InChI%3D1S%2FC21H40O7S.Na%2Fc1-5-9-11-13-18%288-4%2915-27-20%2822%2914-19%2829%2824%2C25%2926%2921%2823%2928-16-17%287-3%2912-10-6-2%3B%2Fh17-19H%2C5-16H2%2C1-4H3%2C%28H%2C24%2C25%2C26%29%3B%2Fq%3B%2B1%2Fp-1, , , , , 55.8170738220215, , 7.0, , , , 95.0789260864258, , , 0.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC21H27ClN2O2%2Fc22-20-8-6-19%287-9-20%2921%2818-4-2-1-3-5-18%2924-12-10-23%2811-13-24%2914-16-26-17-15-25%2Fh1-9%2C21%2C25H%2C10-17H2, 635.216491699219, 0.194404870271683, 734.35107421875, 65.5101470947266, 35.8125877380371, 23.526647567749, 4.0, 0.112680397927761, 7.22504138946533, 0.103698462247849, 60.9474105834961, 0.291858315467834, 0.708141684532166, 1.0, 3.37680101394653, -0.590571224689484, 1.43291485309601, 208.936218261719, 506.946166992188, 0.887319624423981, -0.0456028804183006, 0.0459067635238171, -422.779541015625, 1025.79846191406, 149.573760986328, -32.6463012695312, 32.863842010498, -302.660430908203, -23.3709125518799, 80.6659164428711, 298.009948730469, 362.913848876953, 1448.57800292969
InChI%3D1S%2FC20H22N8O5%2Fc1-28%289-11-8-23-17-15%2824-11%2916%2821%2926-20%2822%2927-17%2912-4-2-10%283-5-12%2918%2831%2925-13%2819%2832%2933%296-7-14%2829%2930%2Fh2-5%2C8%2C13H%2C6-7%2C9H2%2C1H3%2C%28H%2C25%2C31%29%28H%2C29%2C30%29%28H%2C32%2C33%29%28H4%2C21%2C22%2C23%2C26%2C27%29%2Ft13-%2Fm0%2Fs1, 373.078002929688, 0.091005265712738, 871.104858398438, 95.3363876342773, 33.5245552062988, 20.5984916687012, 13.0, 0.409151941537857, 2.63837766647339, 0.0759011879563332, 62.6794471740723, 0.400238543748856, 0.599761426448822, 6.0, 0.186185225844383, -1.45801889896393, 2.18485569953918, 252.721817016602, 378.706176757812, 0.590848088264465, -0.0993213951587677, 0.0516639687120914, -920.633911132812, 1379.5791015625, 159.575637817383, -62.7143096923828, 32.6220741271973, -581.314025878906, -39.5995712280273, 258.349975585938, 125.984344482422, 239.125671386719, 2300.21313476562
InChI%3D1S%2FC24H25NO4%2Fc1-17-21%2826%2919-11-8-12-20%2823%2819%2929-22%2817%2918-9-4-2-5-10-18%2924%2827%2928-16-15-25-13-6-3-7-14-25%2Fh2%2C4-5%2C8-12H%2C3%2C6-7%2C13-16H2%2C1H3, 652.485595703125, 0.155414387583733, 915.243957519531, 64.3571548461914, 37.2445907592773, 25.1655654907227, 4.0, 0.145043477416039, 1.24813914299011, 0.13692219555378, 64.5514144897461, 0.272168278694153, 0.727831721305847, 0.0, 3.00990700721741, -0.587610602378845, 1.57138669490814, 207.713348388672, 555.466491699219, 0.8549565076828, -0.0411207601428032, 0.0432068817317486, -448.452545166016, 1199.25073242188, 158.522644042969, -31.3825340270996, 32.9746208190918, -342.249938964844, -23.9505176544189, 110.69425201416, 347.753143310547, 423.920837402344, 1647.70324707031
InChI%3D1S%2FC9H13N2O2.BrH%2Fc1-10%282%299%2812%2913-8-5-4-6-11%283%297-8%3B%2Fh4-7H%2C1-3H3%3B1H%2Fq%2B1%3B%2Fp-1, , , , , 21.4788970947266, , 3.0, , , , 32.0291023254395, , , 1.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC13H15NO2%2Fc1-2-13%2810-6-4-3-5-7-10%299-8-11%2815%2914-12%2813%2916%2Fh3-7H%2C2%2C8-9H2%2C1H3%2C%28H%2C14%2C15%2C16%29, 351.941833496094, 0.264052212238312, 157.017623901367, 46.8999671936035, 16.4896907806396, 7.82846212387085, 3.0, 0.211298301815987, 8.73061180114746, 0.201075032353401, 34.2523078918457, 0.395799726247787, 0.60420024394989, 1.0, 0.0, -0.516567170619965, 0.788555383682251, 176.617446899414, 269.611877441406, 0.788701713085175, -0.0657876580953598, 0.0393151789903641, -230.507415771484, 351.876525878906, 78.8118896484375, -29.3563823699951, 17.5435848236084, -102.859169006348, -13.0996789932251, 94.2874984741211, 92.9944229125977, 120.308723449707, 582.383911132812
InChI%3D1S%2FC20H41N5O7%2Fc1-8%2821%2912-5-4-9%2822%2918%2830-12%2931-15-10%2823%296-11%2824%2916%2813%2815%2926%2932-19-14%2827%2917%2825-3%2920%282%2C28%297-29-19%2Fh8-19%2C25-28H%2C4-7%2C21-24H2%2C1-3H3%2Ft8%3F%2C9-%2C10%2B%2C11-%2C12%2B%2C13%2B%2C14-%2C15-%2C16%3F%2C17-%2C18%3F%2C19-%2C20%3F%2Fm1%2Fs1, 547.498779296875, 0.0897552743554115, 1597.54467773438, 73.2472991943359, 50.505485534668, 23.7443389892578, 12.0, 0.18863545358181, 2.46155166625977, 0.0488562881946564, 73.6525115966797, 0.186426043510437, 0.813573956489563, 8.0, 0.776015222072601, -0.803948521614075, 3.50847768783569, 125.797996520996, 548.989685058594, 0.811364531517029, -0.0564020834863186, 0.0521465763449669, -542.494567871094, 2367.4775390625, 84.8869323730469, -38.0594329833984, 35.1878662109375, -366.068664550781, -25.682035446167, 127.288871765137, 423.191680908203, 370.451477050781, 2909.97216796875
InChI%3D1S%2FC22H30O%2Fc1-4-21-14-15%283%2920-17-9-7-6-8-16%2817%2910-11-18%2820%2919%2821%2912-13-22%2821%2C23%295-2%2Fh2%2C8%2C17-20%2C23H%2C3-4%2C6-7%2C9-14H2%2C1H3%2Ft17-%2C18%3F%2C19-%2C20%2B%2C21%3F%2C22-%2Fm0%2Fs1, 578.017395019531, 0.274780124425888, 403.919036865234, 40.6632232666016, 32.7962112426758, 14.030179977417, 1.0, 0.0601254552602768, 5.75951385498047, 0.154591411352158, 59.5257911682129, 0.220577150583267, 0.77942281961441, 1.0, 2.47599196434021, -0.302231460809708, 1.06795334815979, 135.653671264648, 479.340545654297, 0.939874529838562, -0.0290241856127977, 0.0370954945683479, -185.87060546875, 656.785095214844, 83.4262237548828, -17.8497066497803, 22.8135147094727, -114.309349060059, -10.977466583252, 36.976806640625, 343.686859130859, 294.791656494141, 842.655700683594
InChI%3D1S%2FC3H6N2O2%2Fc4-2-1-7-5-3%282%296%2Fh2H%2C1%2C4H2%2C%28H%2C5%2C6%29, 169.820663452148, 0.337579280138016, 48.5653266906738, 51.4053649902344, 7.81524181365967, 5.18100595474243, 2.0, 0.417349636554718, 16.1032390594482, 0.214441746473312, 13.0847578048706, 0.440843224525452, 0.559156775474548, 2.0, 5.36534023284912, -0.450725257396698, 0.57169097661972, 128.489212036133, 162.973159790039, 0.582650363445282, -0.115381844341755, 0.0609886571764946, -131.369445800781, 166.626403808594, 37.4497680664062, -33.629467010498, 17.775899887085, -38.2892532348633, -9.80172348022461, 121.641716003418, 34.4839553833008, 47.500545501709, 297.995849609375
InChI%3D1S%2FC11H12N2S%2Fc1-2-4-9%285-3-1%2910-8-13-6-7-14-11%2813%2912-10%2Fh1-5%2C10H%2C6-8H2%2Ft10-%2Fm1%2Fs1, 439.338714599609, 0.279147356748581, 119.327438354492, 32.1383285522461, 18.6984844207764, 6.76270914077759, 2.0, 0.0524079352617264, 6.59369802474976, 0.151020407676697, 32.4615173339844, 0.397664844989777, 0.602335155010223, 0.0, 0.308710217475891, -0.36649090051651, 0.555116593837738, 184.372116088867, 279.264831542969, 0.947592079639435, -0.0378574430942535, 0.0314604267477989, -169.918731689453, 257.372589111328, 85.4817276000977, -17.5521106719971, 14.5862159729004, -78.7806015014648, -8.13780689239502, 24.2982559204102, 94.8927230834961, 129.477508544922, 427.291320800781
InChI%3D1S%2FC8H16O2%2Fc1-3-5-7%286-4-2%298%289%2910%2Fh7H%2C3-6H2%2C1-2H3%2C%28H%2C9%2C10%29, 287.598266601562, 0.359737694263458, 101.730842590332, 31.1031894683838, 18.449312210083, 4.84780073165894, 2.0, 0.227964207530022, 8.76965236663818, 0.284457713365555, 26.3526878356934, 0.204003781080246, 0.795996248722076, 1.0, 0.912472784519196, -0.187880679965019, 0.733086049556732, 75.9953536987305, 296.523986816406, 0.772035777568817, -0.0485602580010891, 0.034933902323246, -69.9891891479492, 273.088745117188, 28.3097400665283, -18.089635848999, 13.0135545730591, -26.0723285675049, -6.73873949050903, 84.9210815429688, 220.52864074707, 110.460929870605, 343.077911376953
InChI%3D1S%2FC13H8Cl2O4S%2Fc14-11-7%2813%2818%299-2-1-5-20-9%293-4-8%2812%2811%2915%2919-6-10%2816%2917%2Fh1-5H%2C6H2%2C%28H%2C16%2C17%29, 392.763031005859, 0.189612329006195, 210.586776733398, 82.4958343505859, 15.6976556777954, 13.0436515808105, 3.0, 0.311356991529465, 0.9071906208992, 0.16250929236412, 38.6823425292969, 0.631480157375336, 0.368519872426987, 1.0, 3.35772848129272, -1.10932040214539, 0.647378385066986, 360.160552978516, 210.182891845703, 0.688642978668213, -0.104544050991535, 0.0400983281433582, -632.693603515625, 369.22802734375, 205.415222167969, -59.6260147094727, 22.8698196411133, -360.852661132812, -34.0073051452637, 177.580429077148, -149.977676391602, 119.876434326172, 1001.92163085938
InChI%3D1S%2FC15H11I4NO4%2Fc16-8-4-7%285-9%2817%2913%288%2921%2924-14-10%2818%291-6%282-11%2814%2919%293-12%2820%2915%2822%2923%2Fh1-2%2C4-5%2C12%2C21H%2C3%2C20H2%2C%28H%2C22%2C23%29, 604.793151855469, 0.188124284148216, 356.054382324219, 71.0529174804688, 28.5992774963379, 17.285213470459, 3.0, 0.18616895377636, 4.961106300354, 0.145027592778206, 59.4427223205566, 0.661456942558289, 0.338543057441711, 3.0, 0.301020860671997, -1.25967574119568, 0.644719958305359, 491.557373046875, 251.586044311523, 0.813831031322479, -0.0643123760819435, 0.0312989316880703, -936.119689941406, 479.119354248047, 365.297607421875, -47.7933197021484, 23.259593963623, -695.671203613281, -35.5172882080078, 138.350219726562, -239.971328735352, 186.964508056641, 1415.23901367188
InChI%3D1S%2FC11H14N2S%2Fc1-13-8-3-7-12-11%2813%296-5-10-4-2-9-14-10%2Fh2%2C4-6%2C9H%2C3%2C7-8H2%2C1H3, 415.949798583984, 0.381420344114304, 122.139739990234, 26.9045257568359, 18.6984844207764, 7.69269800186157, 1.0, 0.0452924072742462, 0.404415220022202, 0.150444597005844, 32.4615173339844, 0.268954187631607, 0.731045782566071, 0.0, 0.364308536052704, -0.236727997660637, 0.643451571464539, 117.178756713867, 318.504180908203, 0.954707622528076, -0.0212261788547039, 0.0405263565480709, -103.13835144043, 280.340881347656, 51.0527839660645, -9.24788379669189, 17.6566429138184, -44.935619354248, -4.02914524078369, 19.7331295013428, 201.325424194336, 138.766845703125, 383.479217529297
InChI%3D1S%2FC24H34O5%2Fc1-13%284-7-21%2828%2929%2916-5-6-17-22-18%2812-20%2827%2924%2816%2C17%293%2923%282%299-8-15%2825%2910-14%2823%2911-19%2822%2926%2Fh13-14%2C16-18%2C22H%2C4-12H2%2C1-3H3%2C%28H%2C28%2C29%29%2Ft13-%2C14%2B%2C16-%2C17%3F%2C18%2B%2C22%3F%2C23%2B%2C24-%2Fm1%2Fs1, 470.860748291016, 0.166102930903435, 590.517211914062, 69.3188629150391, 41.0010375976562, 11.3193111419678, 5.0, 0.273147732019424, 4.89598751068115, 0.129464879631996, 68.9209594726562, 0.295241981744766, 0.704758048057556, 1.0, 0.61072438955307, -0.58949202299118, 1.40714824199677, 191.260131835938, 456.547912597656, 0.726852297782898, -0.0800323709845543, 0.0269728768616915, -381.877685546875, 911.56201171875, 123.899856567383, -51.8456153869629, 17.4732475280762, -247.383453369141, -33.5860061645508, 176.947296142578, 265.287780761719, 295.755432128906, 1293.43969726562
InChI%3D1S%2FC9H17NO5%2Fc1-9%282%2C5-11%297%2814%298%2815%2910-4-3-6%2812%2913%2Fh7%2C11%2C14H%2C3-5H2%2C1-2H3%2C%28H%2C10%2C15%29%28H%2C12%2C13%29%2Ft7-%2Fm0%2Fs1, 216.625900268555, 0.188577473163605, 348.134368896484, 78.8015441894531, 20.8625183105469, 18.9450035095215, 6.0, 0.546158313751221, 3.30821084976196, 0.12443134188652, 32.2854804992676, 0.270597666501999, 0.729402363300323, 4.0, 4.02276754379272, -0.566880822181702, 1.52804064750671, 129.160598754883, 348.155426025391, 0.453841686248779, -0.081939123570919, 0.0831539109349251, -270.581298828125, 729.358276367188, 61.6504211425781, -39.1108551025391, 39.6906929016113, -129.152786254883, -18.6682376861572, 260.690124511719, 218.994827270508, 166.180160522461, 999.939514160156
InChI%3D1S%2FC16H12O3%2Fc1-19-11-8-6-10%287-9-11%2914-15%2817%2912-4-2-3-5-13%2812%2916%2814%2918%2Fh2-9%2C14H%2C1H3, 419.411102294922, 0.256539613008499, 228.211776733398, 55.1823387145996, 16.9504833221436, 10.1865739822388, 2.0, 0.195156872272491, 5.11416959762573, 0.131141975522041, 38.5675163269043, 0.382300525903702, 0.617699444293976, 0.0, 0.371181458234787, -0.52012574672699, 0.840389668941498, 199.220291137695, 321.888824462891, 0.804843127727509, -0.0683819726109505, 0.0375120490789413, -271.042297363281, 437.934722900391, 103.81551361084, -35.6344680786133, 19.5478706359863, -141.242599487305, -18.5694465637207, 101.698028564453, 122.668533325195, 167.739196777344, 708.976989746094
InChI%3D1S%2FC21H27N%2Fc1-16%2815-22%282%293%2914-21-19-10-6-4-8-17%2819%2912-13-18-9-5-7-11-20%2818%2921%2Fh4-11%2C16%2C21H%2C12-15H2%2C1-3H3, 586.078308105469, 0.267576724290848, 304.982604980469, 27.5179290771484, 31.4965896606445, 11.7378368377686, 1.0, 0.00210619764402509, 0.330992966890335, 0.0540400817990303, 56.0634117126465, 0.233426868915558, 0.766573131084442, 0.0, 0.457867801189423, -0.269233852624893, 0.88416314125061, 137.095169067383, 450.220123291016, 0.997893810272217, -0.012825052253902, 0.0340287052094936, -158.12516784668, 519.282531738281, 80.5180969238281, -7.53234958648682, 19.9855804443359, -92.8693313598633, -4.42386436462402, 1.23700213432312, 313.124969482422, 264.421173095703, 677.40771484375
InChI%3D1S%2FC22H27ClN2O%2Fc1-17%282%2924-14-12-21%2813-15-24%2925%2820-10-8-19%2823%299-11-20%2922%2826%2916-18-6-4-3-5-7-18%2Fh3-11%2C17%2C21H%2C12-16H2%2C1-2H3, 739.622741699219, 0.192047521471977, 610.879760742188, 50.3205490112305, 34.8545875549316, 18.6760940551758, 3.0, 0.0386414565145969, 0.271500796079636, 0.135333850979805, 61.9054107666016, 0.340021431446075, 0.659978568553925, 0.0, 0.0510728061199188, -0.531719326972961, 1.03206241130829, 261.596038818359, 507.755584716797, 0.961358547210693, -0.033853754401207, 0.0315526835620403, -409.079132080078, 794.018920898438, 201.259338378906, -26.0454425811768, 24.2751083374023, -314.725708007812, -20.0381031036377, 29.7288665771484, 246.159545898438, 390.642608642578, 1203.09802246094
InChI%3D1S%2FC29H33FO6%2Fc1-17-13-22-21-10-9-19-14-20%2832%2911-12-26%2819%2C2%2928%2821%2C30%2923%2833%2915-27%2822%2C3%2929%2817%2C24%2834%2916-31%2936-25%2835%2918-7-5-4-6-8-18%2Fh4-8%2C11-12%2C14%2C17%2C21-23%2C31%2C33H%2C9-10%2C13%2C15-16H2%2C1-3H3%2Ft17-%2C21-%2C22%3F%2C23-%2C26-%2C27-%2C28%3F%2C29-%2Fm0%2Fs1, 605.458374023438, 0.133357271552086, 1085.15124511719, 75.0080413818359, 42.0688323974609, 22.0215606689453, 6.0, 0.214680552482605, 0.865912973880768, 0.100640930235386, 78.4131698608398, 0.374849140644073, 0.625150859355927, 2.0, 0.0189901292324066, -1.09467709064484, 1.82563662528992, 288.997772216797, 481.973083496094, 0.785319447517395, -0.060241736471653, 0.0370486304163933, -843.964111328125, 1407.5126953125, 222.808853149414, -46.4446258544922, 28.5634155273438, -650.671752929688, -35.8074531555176, 165.512451171875, 192.975341796875, 371.587219238281, 2251.47680664062
InChI%3D1S%2FC12H13ClN4%2Fc1-2-9-10%2811%2814%2917-12%2815%2916-9%297-3-5-8%2813%296-4-7%2Fh3-6H%2C2H2%2C1H3%2C%28H4%2C14%2C15%2C16%2C17%29, 419.237640380859, 0.201644018292427, 224.282440185547, 49.6829605102539, 19.6645183563232, 10.870509147644, 4.0, 0.112258650362492, 2.76753044128418, 0.121292099356651, 39.0354804992676, 0.355929553508759, 0.644070446491241, 4.0, 2.63224840164185, -0.555748522281647, 1.0056517124176, 168.088455200195, 304.16357421875, 0.887741327285767, -0.0564624629914761, 0.04874187707901, -262.453369140625, 474.921081542969, 79.3801193237305, -26.6645126342773, 23.0184497833252, -123.944137573242, -12.5923700332642, 53.0143775939941, 136.075103759766, 143.641860961914, 737.374450683594
InChI%3D1S%2FC11H12N2O.2C2H3Cl3O2%2Fc1-9-8-11%2814%2913%2812%289%292%2910-6-4-3-5-7-10%3B2%2A3-2%284%2C5%291%286%297%2Fh3-8H%2C1-2H3%3B2%2A1%2C6-7H, , , , , 27.9821395874023, , 7.0, , , , 59.0258598327637, , , 4.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC18H24O2%2Fc1-18-9-8-14-13-5-3-12%2819%2910-11%2813%292-4-15%2814%2916%2818%296-7-17%2818%2920%2Fh3%2C5%2C10%2C14-17%2C19-20H%2C2%2C4%2C6-9H2%2C1H3%2Ft14-%2C15%3F%2C16%2B%2C17%2B%2C18%3F%2Fm1%2Fs1, 462.757781982422, 0.306727588176727, 279.792327880859, 49.1900749206543, 21.8641395568848, 13.5243806838989, 1.0, 0.179247036576271, 6.06226587295532, 0.170455738902092, 46.6198616027832, 0.311134934425354, 0.688865065574646, 2.0, 3.77082991600037, -0.397528141736984, 0.880142986774445, 175.424423217773, 388.396606445312, 0.82075297832489, -0.0447004660964012, 0.0425436608493328, -224.134719848633, 496.243133544922, 98.9079818725586, -25.2030620574951, 23.9870109558105, -126.371871948242, -14.2100162506104, 101.063255310059, 212.972183227539, 218.986175537109, 720.377868652344
InChI%3D1S%2FC16H12ClNO3%2Fc1-9%2816%2819%2920%2911-4-7-14-13%288-11%2918-15%2821-14%2910-2-5-12%2817%296-3-10%2Fh2-9H%2C1H3%2C%28H%2C19%2C20%29, 501.750915527344, 0.244297429919243, 373.460144042969, 65.8999328613281, 18.1656913757324, 16.6537170410156, 4.0, 0.185733452439308, 2.87337040901184, 0.16112408041954, 42.5143089294434, 0.404533803462982, 0.595466196537018, 2.0, 0.699264645576477, -0.668188214302063, 0.983560502529144, 249.273681640625, 366.926177978516, 0.814266562461853, -0.0630857720971107, 0.0438599362969398, -411.737487792969, 606.06982421875, 153.602401733398, -38.8734436035156, 27.0264854431152, -253.71257019043, -23.9538116455078, 114.448921203613, 117.652496337891, 226.099853515625, 1017.80731201172
InChI%3D1S%2FC26H28N2%2Fc1-4-11-23%2812-5-1%2913-10-18-27-19-21-28%2822-20-27%2926%2824-14-6-2-7-15-24%2925-16-8-3-9-17-25%2Fh1-17%2C26H%2C18-22H2, 701.873168945312, 0.17648346722126, 600.225524902344, 42.0199394226074, 34.5697975158691, 20.1786460876465, 2.0, 0.00894129276275635, 1.11754143238068, 0.0371338501572609, 66.6302032470703, 0.287189990282059, 0.712809979915619, 0.0, 0.555318355560303, -0.482160270214081, 1.19672930240631, 203.389526367188, 504.815948486328, 0.991058707237244, -0.0191008057445288, 0.0402321703732014, -341.468536376953, 847.530212402344, 144.041564941406, -13.5272951126099, 28.4926433563232, -241.829895019531, -9.58010482788086, 6.33227252960205, 301.426422119141, 357.513427734375, 1188.99877929688
InChI%3D1S%2FC23H16O11%2Fc24-11%289-31-14-3-1-5-16-20%2814%2912%2825%297-18%2833-16%2922%2827%2928%2910-32-15-4-2-6-17-21%2815%2913%2826%298-19%2834-17%2923%2829%2930%2Fh1-8%2C11%2C24H%2C9-10H2%2C%28H%2C27%2C28%29%28H%2C29%2C30%29, 385.982604980469, 0.103636935353279, 1182.16418457031, 122.230026245117, 33.3601417541504, 33.0312995910645, 7.0, 0.470112830400467, 3.05771470069885, 0.0771386921405792, 62.6378593444824, 0.404920935630798, 0.595079064369202, 3.0, 0.582217931747437, -1.51601922512054, 2.22796893119812, 294.954193115234, 433.469940185547, 0.529887199401855, -0.105548091232777, 0.0622525326907635, -1104.30505371094, 1622.90637207031, 214.851760864258, -76.8837814331055, 45.346248626709, -804.402404785156, -56.0040016174316, 342.441528320312, 138.515762329102, 315.749969482422, 2727.21142578125
InChI%3D1S%2FC5H11NO2%2Fc1-5%282%293-4-8-6-7%2Fh5H%2C3-4H2%2C1-2H3, 303.195251464844, 0.410653352737427, 39.9034576416016, 19.770133972168, 13.5792770385742, 2.86211657524109, 0.0, 0.0525925867259502, 6.91171026229858, 0.193448409438133, 18.8387222290039, 0.262002676725388, 0.73799729347229, 0.0, 5.48671770095825, -0.138321682810783, 0.389618247747421, 83.8477401733398, 236.178527832031, 0.947407424449921, -0.0338308289647102, 0.0279457699507475, -44.2665710449219, 124.68807220459, 26.8334789276123, -10.826753616333, 8.94338035583496, -14.1664657592773, -3.46484565734863, 16.8310089111328, 152.330780029297, 75.5833282470703, 168.954650878906
InChI%3D1S%2FC21H26N2OS2%2Fc1-22-13-6-5-7-16%2822%2912-14-23-18-8-3-4-9-20%2818%2925-21-11-10-17%2826%282%2924%2915-19%2821%2923%2Fh3-4%2C8-11%2C15-16H%2C5-7%2C12-14H2%2C1-2H3, 658.826538085938, 0.232543706893921, 516.070251464844, 35.9236679077148, 39.0413818359375, 15.4349269866943, 2.0, 0.0299345497041941, 0.534220218658447, 0.0449570305645466, 63.0986175537109, 0.233414173126221, 0.766585826873779, 0.0, 0.0, -0.34067103266716, 1.11884200572968, 158.524826049805, 520.631958007812, 0.970065474510193, -0.0194315426051617, 0.033462967723608, -231.369033813477, 759.869140625, 107.663208007812, -13.1970634460449, 22.7266025543213, -157.135848999023, -8.96287536621094, 20.3302516937256, 362.107147216797, 353.590728759766, 991.238159179688
InChI%3D1S%2FC12H21N%2Fc1-8%2813%2912-5-9-2-10%286-12%294-11%283-9%297-12%2Fh8-11H%2C2-7%2C13H2%2C1H3, 383.117309570312, 0.418624222278595, 110.170104980469, 18.4812335968018, 22.2973461151123, 5.26450300216675, 1.0, 0.0303391646593809, 5.01810693740845, 0.151686072349548, 36.2226524353027, 0.0964832678437233, 0.903516709804535, 1.0, 2.18785548210144, -0.0753625705838203, 0.705732107162476, 38.1209678649902, 356.983489990234, 0.969660818576813, -0.0130519950762391, 0.0337235666811466, -29.776086807251, 278.837921142578, 15.0617647171021, -5.15690183639526, 13.3243322372437, -11.7646646499634, -2.03751492500305, 11.9871397018433, 318.862518310547, 141.045776367188, 308.614013671875
InChI%3D1S%2FC19H30O3%2Fc1-17-11-22-16%2820%2910-12%2817%294-5-13-14%2817%296-8-18%282%2915%2813%297-9-19%2818%2C3%2921%2Fh12-15%2C21H%2C4-11H2%2C1-3H3%2Ft12-%2C13%3F%2C14-%2C15-%2C17%3F%2C18-%2C19-%2Fm0%2Fs1, 404.187622070312, 0.258916676044464, 312.939727783203, 42.6276817321777, 35.6702117919922, 8.6079626083374, 3.0, 0.208556845784187, 3.96702527999878, 0.174244165420532, 55.8497886657715, 0.201297089457512, 0.798702895641327, 1.0, 0.915117263793945, -0.302403181791306, 1.19986987113953, 102.801811218262, 407.895172119141, 0.791443169116974, -0.0504650734364986, 0.0330045484006405, -154.436386108398, 612.769897460938, 52.5005760192871, -25.7723598480225, 16.8553237915039, -78.8702011108398, -13.1618661880493, 106.509353637695, 305.093353271484, 208.310821533203, 767.206298828125
InChI%3D1S%2FC10H13NO2%2Fc1-2-3-4-8-5-6-9%2810%2812%2913%2911-7-8%2Fh5-7H%2C2-4H2%2C1H3%2C%28H%2C12%2C13%29, 327.441375732422, 0.284943878650665, 177.500595092773, 54.9651374816895, 16.4896907806396, 11.2471599578857, 3.0, 0.316148072481155, 11.2553358078003, 0.269841462373734, 28.9723091125488, 0.324327081441879, 0.675672948360443, 1.0, 6.00819444656372, -0.37162384390831, 0.774206638336182, 155.293991088867, 323.525115966797, 0.683851897716522, -0.0657362341880798, 0.0490568801760674, -177.94059753418, 370.704925537109, 74.3577346801758, -31.4757652282715, 23.4893703460693, -85.2013549804688, -15.0711975097656, 151.377746582031, 168.231109619141, 154.910003662109, 548.6455078125
InChI%3D1S%2FC6H8O7%2Fc7-3%288%291-6%2813%2C5%2811%2912%292-4%289%2910%2Fh13H%2C1-2H2%2C%28H%2C7%2C8%29%28H%2C9%2C10%29%28H%2C11%2C12%29, 65.8326644897461, 0.17460435628891, 164.767852783203, 94.6840972900391, 11.6196556091309, 12.7338161468506, 7.0, 0.836978852748871, 2.38184380531311, 0.134910181164742, 21.5083446502686, 0.533217549324036, 0.466782450675964, 4.0, 0.203651681542397, -1.15416383743286, 1.01036322116852, 215.328689575195, 188.500274658203, 0.163021147251129, -0.156381547451019, 0.0780842825770378, -466.084808349609, 408.013946533203, 86.9559631347656, -63.1513977050781, 31.5326957702637, -188.218551635742, -25.5023632049561, 337.996307373047, -26.8284244537354, 76.1218719482422, 874.098754882812
InChI%3D1S%2FC9H10N2O3%2Fc10-7-3-1-6%282-4-7%299%2814%2911-5-8%2812%2913%2Fh1-4H%2C5%2C10H2%2C%28H%2C11%2C14%29%28H%2C12%2C13%29, 242.694778442383, 0.206479623913765, 180.493103027344, 72.2027282714844, 12.8480701446533, 13.0447092056274, 5.0, 0.450558543205261, 5.38635969161987, 0.170737504959106, 27.1139297485352, 0.422088772058487, 0.577911198139191, 3.0, 2.21221923828125, -0.675655424594879, 0.925087034702301, 186.441589355469, 255.270202636719, 0.549441456794739, -0.0966027081012726, 0.0668584629893303, -298.444976806641, 408.621887207031, 82.3534545898438, -42.6705551147461, 29.5321731567383, -131.826675415039, -18.8480892181396, 199.017028808594, 68.82861328125, 112.755867004395, 707.06689453125
InChI%3D1S%2FC19H26NO4.BrH%2Fc1-3-20%282%2915-9-13%2810-16%2820%2918-17%2815%2924-18%2923-19%2822%2914%2811-21%2912-7-5-4-6-8-12%3B%2Fh4-8%2C13-18%2C21H%2C3%2C9-11H2%2C1-2H3%3B1H%2Fq%2B1%3B%2Fp-1%2Ft13-%2C14-%2C15-%2C16%2B%2C17%3F%2C18%2B%2C20%3F%3B%2Fm1.%2Fs1, , , , , 35.8533821105957, , 4.0, , , , 58.1346168518066, , , 1.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC13H16N2O2%2Fc1-2-3-9-11-12%2816%2914-15%2813%2811%2917%2910-7-5-4-6-8-10%2Fh4-8%2C11H%2C2-3%2C9H2%2C1H3%2C%28H%2C14%2C16%29, 405.334899902344, 0.25389689207077, 218.411148071289, 44.1808128356934, 20.4293117523193, 8.58214664459229, 4.0, 0.16990439593792, 8.17791652679443, 0.174364119768143, 37.3526878356934, 0.32884556055069, 0.67115443944931, 1.0, 0.559318721294403, -0.448820382356644, 0.916015982627869, 160.574966430664, 327.724060058594, 0.830095589160919, -0.0544854998588562, 0.0359935089945793, -219.158569335938, 447.289733886719, 78.4086074829102, -26.6052169799805, 17.5755958557129, -107.014915466309, -12.9913024902344, 82.9641494750977, 167.14909362793, 160.027359008789, 666.448303222656
InChI%3D1S%2FC24H36O5%2Fc1-5-15%283%2924%2827%2929-21-11-14%282%2910-17-7-6-16%284%2920%2823%2817%2921%299-8-19-12-18%2825%2913-22%2826%2928-19%2Fh6-7%2C10%2C14-16%2C18-21%2C23%2C25H%2C5%2C8-9%2C11-13H2%2C1-4H3%2Ft14-%2C15-%2C16-%2C18%2B%2C19%2B%2C20-%2C21%3F%2C23-%2Fm0%2Fs1, 586.715148925781, 0.173713371157646, 834.161010742188, 48.217845916748, 45.1034507751465, 14.9088935852051, 5.0, 0.131249859929085, 5.23904180526733, 0.117290712893009, 70.2545471191406, 0.189225688576698, 0.810774326324463, 1.0, 0.0, -0.426840007305145, 1.8288791179657, 127.794609069824, 547.560852050781, 0.868750154972076, -0.0387088358402252, 0.0326874144375324, -288.268737792969, 1235.1435546875, 86.3067855834961, -26.1422233581543, 22.0756244659424, -194.683883666992, -17.655294418335, 88.6403121948242, 419.766265869141, 369.798248291016, 1523.41235351562
InChI%3D1S%2FC53H72N2O12.2C6H6O3S%2Fc1-54%2822-18-38-32-48%2862-7%2950%2864-9%2934-40%2838%2942%2854%2928-36-14-16-44%2858-3%2946%2830-36%2960-5%2924-20-52%2856%2966-26-12-11-13-27-67-53%2857%2921-25-55%282%2923-19-39-33-49%2863-8%2951%2865-10%2935-41%2839%2943%2855%2929-37-15-17-45%2859-4%2947%2831-37%2961-6%3B2%2A7-10%288%2C9%296-4-2-1-3-5-6%2Fh14-17%2C30-35%2C42-43H%2C11-13%2C18-29H2%2C1-10H3%3B2%2A1-5H%2C%28H%2C7%2C8%2C9%29%2Fq%2B2%3B%3B%2Fp-2, , , , , 130.866973876953, , 10.0, , , , 191.513031005859, , , 0.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC17H19N3%2Fc1-19-9-10-20-16%2812-19%2915-7-3-2-5-13%2815%2911-14-6-4-8-18-17%2814%2920%2Fh2-8%2C16H%2C9-12H2%2C1H3, 535.63037109375, 0.249306425452232, 281.820892333984, 31.5600490570068, 26.0509338378906, 11.7611742019653, 3.0, 0.0289920270442963, 2.19546127319336, 0.0928330942988396, 45.8890686035156, 0.237310692667961, 0.762689292430878, 0.0, 0.175168544054031, -0.28817617893219, 0.926165103912354, 130.906036376953, 420.716979980469, 0.971007943153381, -0.01856161467731, 0.0386514626443386, -158.964614868164, 510.894012451172, 72.2107849121094, -10.239013671875, 21.3210353851318, -87.6885375976562, -5.64807558059692, 15.9926700592041, 289.810943603516, 232.077178955078, 669.858642578125
InChI%3D1S%2FC19H23NO%2Fc1-20-14-12-18%2813-15-20%2921-19%2816-8-4-2-5-9-16%2917-10-6-3-7-11-17%2Fh2-11%2C18-19H%2C12-15H2%2C1H3, 593.766662597656, 0.273289561271667, 358.6474609375, 33.0742301940918, 29.0397605895996, 13.7462425231934, 2.0, 0.0127528822049499, 0.607072114944458, 0.0812455415725708, 50.6782379150391, 0.257152676582336, 0.742847323417664, 0.0, 0.0, -0.343225389719009, 0.991489052772522, 154.661041259766, 446.775634765625, 0.987247109413147, -0.0169902388006449, 0.0380017980933189, -206.428344726562, 596.317932128906, 93.0188293457031, -10.2185535430908, 22.855676651001, -124.153579711914, -6.14581298828125, 7.67005109786987, 292.114593505859, 268.707275390625, 802.746276855469
InChI%3D1S%2FC17H14F3N3O2S%2Fc1-11-2-4-12%285-3-11%2915-10-16%2817%2818%2C19%2920%2922-23%2815%2913-6-8-14%289-7-13%2926%2821%2C24%2925%2Fh2-10H%2C1H3%2C%28H2%2C21%2C24%2C25%29, 570.64306640625, 0.115750081837177, 412.479705810547, 67.6103515625, 26.7098979949951, 13.8709363937378, 5.0, 0.142489239573479, 1.83069813251495, 0.223920494318008, 48.7301025390625, 0.520345330238342, 0.479654669761658, 1.0, 0.0, -1.01045191287994, 0.931435167789459, 346.271423339844, 319.193206787109, 0.85751074552536, -0.0702762603759766, 0.0313224568963051, -672.419982910156, 619.837158203125, 230.431381225586, -46.7663650512695, 20.8439884185791, -447.471740722656, -31.1213607788086, 94.8215560913086, -27.0782127380371, 212.41178894043, 1292.25720214844
InChI%3D1S%2FC5H9N3%2Fc6-3-1-5-2-4-7-8-5%2Fh2%2C4H%2C1%2C3%2C6H2%2C%28H%2C7%2C8%29, 292.091766357422, 0.369633466005325, 89.4563293457031, 38.3227386474609, 13.5516910552979, 7.28403902053833, 3.0, 0.175501197576523, 8.53509712219238, 0.158053129911423, 20.7683086395264, 0.202043831348419, 0.797956168651581, 3.0, 3.69925355911255, -0.180475816130638, 0.712775051593781, 71.5772323608398, 282.688629150391, 0.824498772621155, -0.0501369163393974, 0.058038167655468, -63.9364204406738, 252.511856079102, 25.3573684692383, -17.7617969512939, 20.5609397888184, -22.6504898071289, -6.29239797592163, 62.1740837097168, 211.111389160156, 100.146926879883, 316.448272705078
InChI%3D1S%2FC15H18I3NO3.Na%2Fc1-3-5-12%2820%2919-14-11%2817%297-10%2816%299%2813%2814%2918%296-8%284-2%2915%2821%2922%3B%2Fh7-8H%2C3-6H2%2C1-2H3%2C%28H%2C19%2C20%29%28H%2C21%2C22%29%3B%2Fq%3B%2B1%2Fp-1, , , , , 32.590518951416, , 4.0, , , , 80.8914794921875, , , 1.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC6H13NO5%2Fc7-3-5%2810%294%289%292%281-8%2912-6%283%2911%2Fh2-6%2C8-11H%2C1%2C7H2%2Ft2%3F%2C3-%2C4-%2C5-%2C6-%2Fm1%2Fs1, 167.281753540039, 0.178835839033127, 193.65348815918, 71.0842590332031, 15.4676914215088, 10.9393939971924, 6.0, 0.53054267168045, 2.1288914680481, 0.0969255194067955, 24.3383083343506, 0.305926293134689, 0.694073736667633, 5.0, 2.4636754989624, -0.672251224517822, 1.52517759799957, 109.010726928711, 247.3193359375, 0.46945732831955, -0.113333381712437, 0.0861565619707108, -239.543319702148, 543.466613769531, 38.8437995910645, -40.384090423584, 30.7001724243164, -85.3564834594727, -14.3900651931763, 189.048294067383, 138.30859375, 88.127311706543, 783.009948730469
InChI%3D1S%2FC14H20N2O2%2Fc1-14%282%2C3%2916-9-12%2817%2910-18-13-7-5-4-6-11%2813%298-15%2Fh4-7%2C12%2C16-17H%2C9-10H2%2C1-3H3, 433.692504882812, 0.238706439733505, 363.042907714844, 54.3305740356445, 25.1001396179199, 14.018482208252, 3.0, 0.217029675841331, 7.36232948303223, 0.129103288054466, 41.7798614501953, 0.273553371429443, 0.726446628570557, 2.0, 4.69531202316284, -0.445577293634415, 1.18327224254608, 151.523040771484, 402.383666992188, 0.782970309257507, -0.0523954518139362, 0.045690692961216, -246.808258056641, 655.422485351562, 83.9296340942383, -29.0221920013428, 25.3083801269531, -136.708740234375, -16.0755863189697, 120.214195251465, 250.860610961914, 222.883010864258, 902.230712890625
InChI%3D1S%2FC22H43N5O13%2Fc23-2-1-8%2829%2920%2836%2927-7-3-6%2825%2918%2839-22-16%2834%2915%2833%2913%2831%299%284-24%2937-22%2917%2835%2919%287%2940-21-14%2832%2911%2826%2912%2830%2910%285-28%2938-21%2Fh6-19%2C21-22%2C28-35H%2C1-5%2C23-26H2%2C%28H%2C27%2C36%29%2Ft6-%2C7%3F%2C8-%2C9%2B%2C10%2B%2C11-%2C12%2B%2C13%2B%2C14%2B%2C15-%2C16%2B%2C17-%2C18%2B%2C19-%2C21%3F%2C22%3F%2Fm0%2Fs1, 467.46240234375, 0.0614674016833305, 3343.86889648438, 158.607757568359, 53.3519020080566, 56.245231628418, 18.0, 0.458917856216431, 1.54921174049377, 0.0342861115932465, 83.3180999755859, 0.299259752035141, 0.700740277767181, 13.0, 0.689457416534424, -1.91325783729553, 4.48004388809204, 258.542419433594, 605.397399902344, 0.541082143783569, -0.108230419456959, 0.0753561556339264, -1652.93957519531, 3870.48803710938, 223.365081787109, -93.5045700073242, 65.1031799316406, -1428.04040527344, -80.7823181152344, 396.477416992188, 346.85498046875, 523.026916503906, 5523.427734375
InChI%3D1S%2FC12H15N3O2S%2Fc1-3-6-18-8-4-5-9-10%287-8%2914-11%2813-9%2915-12%2816%2917-2%2Fh4-5%2C7H%2C3%2C6H2%2C1-2H3%2C%28H2%2C13%2C14%2C15%2C16%29, 503.688323974609, 0.191090866923332, 408.709777832031, 53.026912689209, 25.4205188751221, 13.7557573318481, 5.0, 0.155854612588882, 3.93460273742676, 0.164804816246033, 40.2594795227051, 0.326345860958099, 0.673654139041901, 3.0, 0.98993182182312, -0.55611789226532, 1.14795744419098, 194.725448608398, 401.958862304688, 0.84414541721344, -0.0502330139279366, 0.0386362746357918, -331.826843261719, 684.968200683594, 116.18962097168, -29.9732513427734, 23.0536594390869, -197.995864868164, -17.8845691680908, 92.9960021972656, 207.233413696289, 239.842544555664, 1016.79504394531
InChI%3D1S%2FC24H20N6O3%2Fc1-2-33-24-25-20-9-5-8-19%2823%2831%2932%2921%2820%2930%2824%2914-15-10-12-16%2813-11-15%2917-6-3-4-7-18%2817%2922-26-28-29-27-22%2Fh3-13H%2C2%2C14H2%2C1H3%2C%28H%2C31%2C32%29%28H%2C26%2C27%2C28%2C29%29, , , , , 28.2649326324463, , 8.0, , , , 63.9150657653809, , , 1.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC12H17N4OS.ClH%2Fc1-8-11%283-4-17%2918-7-16%288%296-10-5-14-9%282%2915-12%2810%2913%3B%2Fh5%2C7%2C17H%2C3-4%2C6H2%2C1-2H3%2C%28H2%2C13%2C14%2C15%29%3B1H%2Fq%2B1%3B%2Fp-1, , , , , 28.9705543518066, , 4.0, , , , 46.0714454650879, , , 5.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC6H14N2O2%2Fc7-4-2-1-3-5%288%296%289%2910%2Fh5H%2C1-4%2C7-8H2%2C%28H%2C9%2C10%29%2Ft5-%2Fm0%2Fs1, 297.991577148438, 0.241001278162003, 163.826232910156, 57.3887481689453, 14.9428977966309, 9.14689540863037, 4.0, 0.304229080677032, 8.12631607055664, 0.201267719268799, 23.6991024017334, 0.348370105028152, 0.651629865169525, 3.0, 0.867155015468597, -0.477472007274628, 0.893116295337677, 149.203369140625, 279.08642578125, 0.695770919322968, -0.0841298550367355, 0.0498652793467045, -204.496383666992, 382.512573242188, 63.9022789001465, -36.0319595336914, 21.3567905426025, -87.5837173461914, -15.4321203231812, 130.298202514648, 129.883056640625, 119.52986907959, 587.008972167969
InChI%3D1S%2FC5H11NS2.Na%2Fc1-3-6%284-2%295%287%298%3B%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C8%29%3B%2Fq%3B%2B1%2Fp-1, , , , , 15.1920700073242, , 1.0, , , , 45.9679298400879, , , 0.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC17H23NO%2Fc1-18-9-8-17-7-3-2-4-14%2817%2916%2818%2910-12-5-6-13%2819%2911-15%2812%2917%2Fh5-6%2C11%2C14%2C16%2C19H%2C2-4%2C7-10H2%2C1H3%2Ft14-%2C16%3F%2C17%3F%2Fm0%2Fs1, 458.580535888672, 0.320937007665634, 239.589599609375, 35.4988479614258, 27.1237602233887, 10.1757917404175, 1.0, 0.115599140524864, 11.2512435913086, 0.193944826722145, 47.1582374572754, 0.206434205174446, 0.793565809726715, 1.0, 4.27758550643921, -0.231810852885246, 0.891117632389069, 107.040496826172, 411.480621337891, 0.884400844573975, -0.0306143835186958, 0.0378473326563835, -120.198822021484, 462.063323974609, 55.5027618408203, -15.8742046356201, 19.6246433258057, -62.3256301879883, -8.23111057281494, 59.9405975341797, 304.440124511719, 213.361404418945, 582.262145996094
InChI%3D1S%2FC19H25NO%2Fc1-2-10-20-11-9-19-8-4-3-5-16%2819%2918%2820%2912-14-6-7-15%2821%2913-17%2814%2919%2Fh2%2C6-7%2C13%2C16%2C18%2C21H%2C1%2C3-5%2C8-12H2%2Ft16-%2C18%2B%2C19%3F%2Fm0%2Fs1, 510.163696289062, 0.281134635210037, 324.981231689453, 40.2076416015625, 29.3101749420166, 12.6116628646851, 1.0, 0.101334482431412, 9.71976375579834, 0.169891938567162, 52.0118255615234, 0.213356748223305, 0.786643266677856, 1.0, 3.66439867019653, -0.273504137992859, 1.00840580463409, 121.120552062988, 446.569732666016, 0.898665487766266, -0.031693160533905, 0.0391335636377335, -155.265655517578, 572.462219238281, 68.7589645385742, -17.9918994903564, 22.2157440185547, -88.1427993774414, -10.2138261795044, 57.5266036987305, 325.449188232422, 253.513305664062, 727.727844238281
InChI%3D1S%2FC16H19ClN2O%2Fc1-19%282%2911-12-20-16%2815-5-3-4-10-18-15%2913-6-8-14%2817%299-7-13%2Fh3-10%2C16H%2C11-12H2%2C1-2H3, 559.28271484375, 0.257024705410004, 323.727905273438, 40.7139739990234, 26.4069328308105, 12.413028717041, 3.0, 0.0325378552079201, 1.40539610385895, 0.0879178196191788, 46.0110664367676, 0.318258970975876, 0.681740999221802, 0.0, 0.0, -0.452216655015945, 0.968691170215607, 183.983154296875, 394.109436035156, 0.967462122440338, -0.033284604549408, 0.0371435135602951, -261.423095703125, 559.9931640625, 106.359298706055, -19.241584777832, 21.4723892211914, -151.126754760742, -11.1234169006348, 18.8098926544189, 210.126281738281, 227.831741333008, 821.416259765625
InChI%3D1S%2FC6H15NO3%2Fc8-4-1-7%282-5-9%293-6-10%2Fh8-10H%2C1-6H2, 234.74755859375, 0.266599297523499, 143.147125244141, 47.4942779541016, 18.3781051635742, 7.47434091567993, 4.0, 0.322014600038528, 5.58803939819336, 0.141803056001663, 24.0678958892822, 0.19288943707943, 0.807110548019409, 3.0, 1.74729454517365, -0.285362273454666, 1.19404625892639, 66.7865753173828, 279.456207275391, 0.677985370159149, -0.0748240426182747, 0.0623464025557041, -98.8046340942383, 413.429931640625, 23.1243724822998, -25.9072856903076, 21.5869922637939, -34.210391998291, -8.97021102905273, 111.495239257812, 212.669647216797, 96.7597045898438, 512.234558105469
InChI%3D1S%2FC22H28O5%2Fc1-12-8-16-15-5-4-13-9-14%2824%296-7-20%2813%2C2%2919%2815%2917%2825%2910-21%2816%2C3%2922%2812%2C27%2918%2826%2911-23%2Fh6-7%2C9%2C12%2C15-16%2C19%2C23%2C27H%2C4-5%2C8%2C10-11H2%2C1-3H3%2Ft12-%2C15%3F%2C16-%2C19%2B%2C20-%2C21-%2C22-%2Fm0%2Fs1, 455.263885498047, 0.179949909448624, 633.31884765625, 77.440788269043, 33.4837951660156, 19.129861831665, 5.0, 0.287722319364548, 6.27784252166748, 0.0979733318090439, 61.400203704834, 0.281427025794983, 0.718572974205017, 2.0, 1.72522711753845, -0.607141077518463, 1.55022478103638, 179.878677368164, 459.287628173828, 0.712277710437775, -0.0743333846330643, 0.0468256771564484, -388.064117431641, 990.851440429688, 114.972389221191, -47.5113945007324, 29.9293956756592, -248.037506103516, -30.3676815032959, 183.902404785156, 279.408935546875, 293.561187744141, 1378.91552734375
InChI%3D1S%2FC18H20N2O6%2Fc1-5-26-18%2822%2915-11%283%2919-10%282%2914%2817%2821%2925-4%2916%2815%2912-7-6-8-13%289-12%2920%2823%2924%2Fh6-9%2C16%2C19H%2C5H2%2C1-4H3, 584.182739257812, 0.159703865647316, 571.682983398438, 52.3807487487793, 29.5281391143799, 13.3888139724731, 5.0, 0.110003478825092, 0.704968631267548, 0.14755029976368, 52.0278587341309, 0.327947050333023, 0.672052979469299, 1.0, 0.0556830950081348, -0.647492468357086, 1.32688868045807, 215.260391235352, 441.127258300781, 0.889996528625488, -0.0487258173525333, 0.0310757271945477, -425.006042480469, 870.953308105469, 141.29426574707, -31.983024597168, 20.3977241516113, -278.968719482422, -20.9932613372803, 72.2049255371094, 225.86686706543, 289.550476074219, 1295.95935058594
InChI%3D1S%2FC19H20N2O3%2Fc22-13-11-21%2812-14-23%2919-20-17%2815-7-3-1-4-8-15%2918%2824-19%2916-9-5-2-6-10-16%2Fh1-10%2C22-23H%2C11-14H2, 549.937744140625, 0.171415716409683, 675.383605957031, 67.7223815917969, 30.79296875, 20.9516201019287, 5.0, 0.164036452770233, 4.99888610839844, 0.0911716371774673, 54.0490303039551, 0.322292119264603, 0.677707850933075, 3.0, 2.9789662361145, -0.742173254489899, 1.56062352657318, 212.01953125, 445.829406738281, 0.835963547229767, -0.0545318201184273, 0.0484133660793304, -488.237915039062, 1026.65454101562, 139.476821899414, -35.8736991882324, 31.8486804962158, -321.186767578125, -23.5994758605957, 107.911201477051, 233.809875488281, 293.288391113281, 1514.89245605469
InChI%3D1S%2FC10H14O3%2Fc1-8-4-2-3-5-10%288%2913-7-9%2812%296-11%2Fh2-5%2C9%2C11-12H%2C6-7H2%2C1H3, 367.077911376953, 0.282701104879379, 201.739196777344, 50.7033157348633, 17.2208976745605, 10.7260894775391, 2.0, 0.217754453420639, 7.02852869033813, 0.151303887367249, 29.3411026000977, 0.340990036725998, 0.65900993347168, 2.0, 2.40325522422791, -0.47403421998024, 0.916136026382446, 160.013580322266, 309.248168945312, 0.782245576381683, -0.0593398958444595, 0.0487092100083828, -222.446136474609, 429.907623291016, 75.0882568359375, -27.8459453582764, 22.8573703765869, -104.385459899902, -13.0670366287231, 102.183837890625, 149.234588623047, 145.118347167969, 652.353759765625
InChI%3D1S%2FC19H24N4O2%2Fc20-18%2821%2914-4-8-16%289-5-14%2924-12-2-1-3-13-25-17-10-6-15%287-11-17%2919%2822%2923%2Fh4-11H%2C1-3%2C12-13H2%2C%28H3%2C20%2C21%29%28H3%2C22%2C23%29, 514.883911132812, 0.152177259325981, 608.262878417969, 68.7939834594727, 28.7489681243896, 20.7188987731934, 4.0, 0.168650984764099, 1.99356436729431, 0.0829867348074913, 55.4470329284668, 0.301384836435318, 0.698615193367004, 4.0, 1.40625083446503, -0.684105038642883, 1.58576703071594, 186.658309936523, 432.677154541016, 0.831349015235901, -0.0570620447397232, 0.0540150441229343, -423.690521240234, 982.121826171875, 115.604118347168, -35.3405456542969, 33.4534339904785, -262.406555175781, -21.8876552581787, 104.451538085938, 246.018844604492, 267.972320556641, 1405.81237792969
InChI%3D1S%2FC8H11N7S%2Fc9-7%2810%2914-12-5-1-3-6%284-2-5%2913-15-8%2811%2916%2Fh1-4H%2C%28H4%2C9%2C10%2C14%29%28H3%2C11%2C15%2C16%29, 414.043182373047, 0.158166572451591, 227.044708251953, 72.2750091552734, 14.9652767181396, 15.2733030319214, 7.0, 0.168657287955284, 4.17857599258423, 0.106223687529564, 32.0147247314453, 0.48672741651535, 0.51327258348465, 5.0, 1.19609177112579, -0.867996573448181, 0.915335476398468, 242.410461425781, 255.631072998047, 0.831342697143555, -0.0835437998175621, 0.0615746341645718, -432.29833984375, 455.875061035156, 120.730476379395, -41.608283996582, 30.6667251586914, -215.302520751953, -20.7226524353027, 83.9983367919922, 13.2206077575684, 127.314888000488, 888.173400878906
InChI%3D1S%2FC17H12Br2O3%2Fc1-2-13-15%2810-5-3-4-6-14%2810%2922-13%2916%2820%299-7-11%2818%2917%2821%2912%2819%298-9%2Fh3-8%2C21H%2C2H2%2C1H3, 475.846588134766, 0.231192022562027, 236.175979614258, 56.1852836608887, 20.7588977813721, 8.70924758911133, 1.0, 0.148009896278381, 6.34047508239746, 0.141125097870827, 47.761100769043, 0.510246813297272, 0.489753186702728, 1.0, 1.68274521827698, -0.788812756538391, 0.757130742073059, 284.978912353516, 273.532989501953, 0.851990103721619, -0.0726781561970711, 0.02792002633214, -440.561309814453, 422.866516113281, 159.164108276367, -40.5916175842285, 15.5936660766602, -246.058715820312, -22.6709003448486, 82.665283203125, -11.4459342956543, 152.771423339844, 863.427795410156
InChI%3D1S%2FC14H16ClN3O4S2%2Fc15-10-5-11-13%286-12%2810%2923%2816%2C19%2920%2924%2821%2C22%2918-14%2817-11%299-4-7-1-2-8%289%293-7%2Fh1-2%2C5-9%2C14%2C17-18H%2C3-4H2%2C%28H2%2C16%2C19%2C20%29, 419.202941894531, 0.137007877230644, 407.243408203125, 71.5700073242188, 31.5233116149902, 15.6581373214722, 7.0, 0.314814984798431, 0.266324192285538, 0.123520255088806, 49.796688079834, 0.448578178882599, 0.551421821117401, 3.0, 0.124176099896431, -0.885065376758575, 1.08798062801361, 274.444549560547, 337.365295410156, 0.685185015201569, -0.0751489400863647, 0.0418318584561348, -541.49169921875, 665.637268066406, 167.907867431641, -45.976863861084, 25.5931434631348, -331.289947509766, -28.1290969848633, 192.606903076172, 62.9207496643066, 206.403411865234, 1207.12890625
InChI%3D1S%2FC17H25NO4%2Fc1-11%282%2916%2819%2921-14-7-6-13%288-9-18-5%2910-15%2814%2922-17%2820%2912%283%294%2Fh6-7%2C10-12%2C18H%2C8-9H2%2C1-5H3, 538.969421386719, 0.177408054471016, 520.271484375, 43.0060539245605, 33.7381744384766, 11.3017473220825, 3.0, 0.12823911011219, 2.44012093544006, 0.149655729532242, 50.8978233337402, 0.243147432804108, 0.756852567195892, 1.0, 0.0282388255000114, -0.437275230884552, 1.36112022399902, 150.326812744141, 467.926940917969, 0.871760904788971, -0.0399931967258453, 0.029567327350378, -270.347045898438, 841.517700195312, 92.9401168823242, -24.7259426116943, 18.2801113128662, -167.143081665039, -15.2869071960449, 79.284309387207, 317.600128173828, 289.297576904297, 1111.86474609375
InChI%3D1S%2FC10H21N3O%2Fc1-4-12%285-2%2910%2814%2913-8-6-11%283%297-9-13%2Fh4-9H2%2C1-3H3, 437.662353515625, 0.265937596559525, 209.620300292969, 23.4426593780518, 29.8553466796875, 6.69385194778442, 4.0, 0.0566788949072361, 1.87196958065033, 0.243225514888763, 35.7046546936035, 0.146288350224495, 0.853711664676666, 0.0, 0.0, -0.166867837309837, 0.973809659481049, 67.8718032836914, 396.087219238281, 0.943321108818054, -0.0194305516779423, 0.0310968812555075, -77.4198379516602, 451.807769775391, 31.4897346496582, -9.01497936248779, 14.4276790618896, -35.9196319580078, -4.18258142471313, 26.2966842651367, 328.215423583984, 183.768249511719, 529.227600097656
InChI%3D1S%2FC19H30N2O5S%2Fc1-12%2817%2823%2921-10-6-9-15%2821%2918%2824%2925%2911-27-19%2826%2913%282%2920-16%2822%2914-7-4-3-5-8-14%2Fh12-15H%2C3-11H2%2C1-2H3%2C%28H%2C20%2C22%29%28H%2C24%2C25%29%2Ft12-%2C13-%2C15%2B%2Fm1%2Fs1, 491.966644287109, 0.140732273459435, 683.300598144531, 57.6958427429199, 41.2502098083496, 9.40496349334717, 7.0, 0.222315639257431, 3.8596031665802, 0.111891306936741, 62.5537910461426, 0.309562683105469, 0.690437316894531, 2.0, 0.08445193618536, -0.765546560287476, 1.70744705200195, 195.830749511719, 436.773773193359, 0.777684330940247, -0.0677023157477379, 0.0235013347119093, -484.288208007812, 1080.138671875, 123.883415222168, -42.8287925720215, 14.8670501708984, -306.362884521484, -27.0936870574951, 140.637878417969, 240.943008422852, 276.305053710938, 1564.42687988281
InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3, 300.188354492188, 0.324988603591919, 113.970123291016, 47.0338096618652, 19.4472770690918, 7.02333545684814, 3.0, 0.235403701663017, 11.9578561782837, 0.173536017537117, 25.6507225036621, 0.388561934232712, 0.611438035964966, 1.0, 5.80836486816406, -0.469867646694183, 0.739380061626434, 152.553405761719, 240.056854248047, 0.764596283435822, -0.0742338895797729, 0.0455638207495213, -184.474853515625, 290.288208007812, 59.8940277099609, -29.1449851989746, 17.8888244628906, -72.4267196655273, -11.4426202774048, 92.4219055175781, 87.5034484863281, 94.248779296875, 474.763031005859
InChI%3D1S%2FC15H21N3O3S%2Fc1-11-5-7-14%288-6-11%2922%2820%2C21%2917-15%2819%2916-18-9-12-3-2-4-13%2812%2910-18%2Fh5-8%2C12-13H%2C2-4%2C9-10H2%2C1H3%2C%28H2%2C16%2C17%2C19%29, 496.200836181641, 0.193143635988235, 451.860656738281, 53.092845916748, 32.0733451843262, 14.017749786377, 6.0, 0.201725661754608, 6.24308013916016, 0.143233194947243, 49.0086517333984, 0.323805660009384, 0.676194369792938, 2.0, 0.086396224796772, -0.56002414226532, 1.16948282718658, 201.274963378906, 420.316925048828, 0.798274338245392, -0.0491342842578888, 0.0362800285220146, -348.1064453125, 726.941040039062, 125.110877990723, -30.5414714813232, 22.5513725280762, -216.380142211914, -18.9843311309814, 125.391036987305, 219.041961669922, 261.265594482422, 1075.04748535156
InChI%3D1S%2FC20H16O3%2Fc21-18%289-10-19%2822%2923%2913-7-8-14-15-5-1-3-12-4-2-6-16%2820%2812%2915%2917%2814%2911-13%2Fh1-8%2C11%2C15%2C20H%2C9-10H2%2C%28H%2C22%2C23%29, 472.158020019531, 0.231462985277176, 320.2666015625, 67.3197708129883, 17.2208976745605, 19.1933364868164, 3.0, 0.242022782564163, 7.56738996505737, 0.180720537900925, 46.9411010742188, 0.423941224813461, 0.576058745384216, 1.0, 1.62545728683472, -0.607418596744537, 0.825371026992798, 264.080810546875, 358.837646484375, 0.757977187633514, -0.0586076900362968, 0.049463864415884, -378.372253417969, 514.138854980469, 164.500823974609, -36.5078125, 30.8119564056396, -235.695068359375, -22.7413921356201, 150.760467529297, 94.7568359375, 223.526611328125, 892.511108398438
InChI%3D1S%2FC10H17NOS.ClH.2H2O%2Fc1-8-12-10%287-13-8%296-11-4-2-9%2810%293-5-11%3B%3B%3B%2Fh8-9H%2C2-7H2%2C1H3%3B1H%3B2%2A1H2%2Ft8-%2C10-%3B%3B%3B%2Fm1...%2Fs1, , , , , 26.8145542144775, , 4.0, , , , 40.8554458618164, , , 2.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC11H16N4O4%2Fc1-7%2815-5-10%2818%2913-11%2819%296-15%292-14-3-8%2816%2912-9%2817%294-14%2Fh7H%2C2-6H2%2C1H3%2C%28H%2C12%2C16%2C17%29%28H%2C13%2C18%2C19%29, 257.984222412109, 0.155459687113762, 290.283203125, 82.4604644775391, 26.0073127746582, 11.1747236251831, 8.0, 0.467191606760025, 5.52971696853638, 0.117369838058949, 37.6366882324219, 0.445190608501434, 0.554809391498566, 2.0, 0.815738201141357, -0.993527591228485, 1.23816275596619, 215.559951782227, 268.637023925781, 0.532808363437653, -0.122639313340187, 0.0476642325520515, -481.063079833984, 599.5146484375, 104.373481750488, -59.3815879821777, 23.07887840271, -232.929290771484, -28.7523860931396, 226.212768554688, 53.077075958252, 130.0732421875, 1080.57775878906
InChI%3D1S%2FC15H18ClN3O3S%2Fc16-11-1-2-13-12%289-11%2919%2815%2822%2923-13%2910-14%2821%2918-5-3-17%284-6-18%297-8-20%2Fh1-2%2C9%2C20H%2C3-8%2C10H2, 525.927001953125, 0.203834563493729, 629.882568359375, 84.6135330200195, 30.2337265014648, 28.1118354797363, 6.0, 0.264850467443466, 7.15173149108887, 0.139930546283722, 49.1882743835449, 0.36395075917244, 0.636049211025238, 1.0, 6.16527843475342, -0.704225778579712, 1.23072218894958, 260.370880126953, 455.030517578125, 0.735149502754211, -0.063346728682518, 0.0549274757504463, -503.804107666016, 880.460327148438, 186.26969909668, -45.3183403015137, 39.2951927185059, -360.422180175781, -32.4208030700684, 189.474395751953, 194.659622192383, 325.529449462891, 1384.26452636719
InChI%3D1S%2FC23H30NO3.BrH%2Fc1-16%282%2924%285%2C17%283%294%2914-15-26-23%2825%2922-18-10-6-8-12-20%2818%2927-21-13-9-7-11-19%2821%2922%3B%2Fh6-13%2C16-17%2C22H%2C14-15H2%2C1-5H3%3B1H%2Fq%2B1%3B%2Fp-1, , , , , 40.2262115478516, , 2.0, , , , 67.0397872924805, , , 0.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC20H24ClN3S%2Fc1-22-11-13-23%2814-12-22%299-4-10-24-17-5-2-3-6-19%2817%2925-20-8-7-16%2821%2915-18%2820%2924%2Fh2-3%2C5-8%2C15H%2C4%2C9-14H2%2C1H3, 585.736755371094, 0.22761794924736, 363.350036621094, 36.8423042297363, 34.8769683837891, 11.8183917999268, 2.0, 0.0136880641803145, 0.281563878059387, 0.0501147620379925, 59.5830307006836, 0.308710306882858, 0.691289663314819, 0.0, 0.141843751072884, -0.460086911916733, 1.03026473522186, 183.332443237305, 410.533172607422, 0.986311912536621, -0.0285275336354971, 0.033510584384203, -273.229797363281, 611.838806152344, 108.874839782715, -16.941520690918, 19.9007835388184, -162.261795043945, -10.0609874725342, 8.12887096405029, 227.200729370117, 243.801544189453, 885.068603515625
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InChI%3D1S%2FC18H24N4O%2Fc1-21-13-6-5-7-14%2821%2911-12%2810-13%2919-18%2823%2917-15-8-3-4-9-16%2815%2922%282%2920-17%2Fh3-4%2C8-9%2C12-14H%2C5-7%2C10-11H2%2C1-2H3%2C%28H%2C19%2C23%29%2Ft12-%2C13%2B%2C14-, 515.002380371094, 0.178319960832596, 523.906005859375, 56.4408493041992, 33.341381072998, 19.8458423614502, 5.0, 0.181060761213303, 0.661746501922607, 0.132723525166512, 54.2186164855957, 0.212216094136238, 0.787783920764923, 2.0, 3.49361777305603, -0.356869578361511, 1.32476329803467, 133.455307006836, 495.409851074219, 0.81893926858902, -0.0395675711333752, 0.0501827485859394, -224.422836303711, 833.097473144531, 83.9253997802734, -24.8826675415039, 31.5581836700439, -141.131713867188, -15.6478424072266, 113.862800598145, 361.954528808594, 311.545989990234, 1057.52038574219
InChI%3D1S%2FC10H12N4O5S%2Fc1-10%285-13-3-2-11-12-13%298%289%2816%2917%2914-6%2815%294-7%2814%2920%2810%2C18%2919%2Fh2-3%2C7-8H%2C4-5H2%2C1H3%2C%28H%2C16%2C17%29%2Ft7-%2C8%2B%2C10%2B%2Fm1%2Fs1, 306.035705566406, 0.147414728999138, 392.774261474609, 77.4720687866211, 28.5233116149902, 14.0636177062988, 9.0, 0.428828686475754, 2.81699514389038, 0.124260351061821, 39.5786895751953, 0.389299958944321, 0.610700070858002, 3.0, 0.793287575244904, -0.872143685817719, 1.36814343929291, 208.588348388672, 327.21533203125, 0.571171343326569, -0.0956028625369072, 0.0489875450730324, -467.297821044922, 733.056335449219, 111.762405395508, -51.224365234375, 26.2477073669434, -250.3798828125, -27.4462032318115, 229.767990112305, 118.626983642578, 175.323181152344, 1200.35412597656
InChI%3D1S%2FC9H17NO2%2Fc10-7-9%286-8%2811%2912%294-2-1-3-5-9%2Fh1-7%2C10H2%2C%28H%2C11%2C12%29, 267.641448974609, 0.279419660568237, 122.940368652344, 43.4359817504883, 18.8825187683105, 5.95741271972656, 3.0, 0.288517981767654, 8.18832302093506, 0.218680948019028, 29.8794803619385, 0.267713010311127, 0.732286989688873, 2.0, 0.825266480445862, -0.317617058753967, 0.868791699409485, 100.706825256348, 275.467742919922, 0.711482048034668, -0.0733679309487343, 0.0420996844768524, -119.479461669922, 326.817321777344, 37.8833465576172, -27.5991497039795, 15.8368301391602, -44.9451370239258, -10.382098197937, 108.533126831055, 174.76091003418, 103.623954772949, 446.296813964844
InChI%3D1S%2FC20H26O2%2Fc1-3-20%2822%2911-9-18-17-6-4-13-12-14%2821%295-7-15%2813%2916%2817%298-10-19%2818%2C20%292%2Fh1%2C12%2C15-18%2C22H%2C4-11H2%2C2H3%2Ft15-%2C16%2B%2C17%3F%2C18-%2C19-%2C20-%2Fm0%2Fs1, 518.285705566406, 0.274115145206451, 355.673431396484, 50.1191291809082, 29.3813819885254, 13.3428163528442, 2.0, 0.14092706143856, 4.48873090744019, 0.154248058795929, 54.1406173706055, 0.289096057415009, 0.710903942584991, 1.0, 3.01987051963806, -0.397378385066986, 0.977176487445831, 174.414001464844, 428.894165039062, 0.859072923660278, -0.0464158169925213, 0.036658026278019, -239.741638183594, 589.53857421875, 105.225395202637, -28.0030422210693, 22.1160869598389, -144.638076782227, -16.8944625854492, 85.0224456787109, 254.48014831543, 258.755340576172, 829.280212402344
InChI%3D1S%2FC19H17NO7%2Fc1-3-5-9-16-10%2813%2821%297-12%2818%2823%2924%2920%2816%294-2%296-11-14%2822%298-15%2819%2825%2926%2927-17%289%2911%2Fh6-8H%2C3-5H2%2C1-2H3%2C%28H%2C23%2C24%29%28H%2C25%2C26%29, , , , , 30.6853466033936, , 7.0, , , , 54.1566543579102, , , 2.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC19H30O2%2Fc1-18-9-7-13%2820%2911-12%2818%293-4-14-15-5-6-17%2821%2919%2815%2C2%2910-8-16%2814%2918%2Fh3%2C13-17%2C20-21H%2C4-11H2%2C1-2H3%2Ft13-%2C14%3F%2C15-%2C16-%2C17-%2C18%3F%2C19%3F%2Fm0%2Fs1, 441.529937744141, 0.276840925216675, 348.826110839844, 48.0781898498535, 32.7962112426758, 12.7797727584839, 2.0, 0.192773520946503, 7.83681106567383, 0.148353576660156, 55.0477905273438, 0.17688824236393, 0.823111772537231, 2.0, 3.90872478485107, -0.25056454539299, 1.16594874858856, 96.7528381347656, 450.218719482422, 0.807226479053497, -0.0451825819909573, 0.0427163019776344, -137.051681518555, 637.740844726562, 52.9210510253906, -24.7135887145996, 23.3646030426025, -74.9633712768555, -13.5176305770874, 105.441635131836, 353.465881347656, 246.256851196289, 774.79248046875
InChI%3D1S%2FC8H17NO5%2Fc10-2-1-9-3-6%2812%298%2814%297%2813%295%289%294-11%2Fh5-8%2C10-14H%2C1-4H2%2Ft5-%2C6%2B%2C7-%2C8-%2Fm1%2Fs1, 192.89794921875, 0.175889551639557, 303.990234375, 82.2064819335938, 20.5645198822021, 15.9089651107788, 6.0, 0.552493393421173, 4.64346790313721, 0.0938151478767395, 30.5254802703857, 0.270380556583405, 0.729619443416595, 5.0, 1.38843131065369, -0.60629266500473, 1.63607513904572, 116.547676086426, 314.502838134766, 0.447506576776505, -0.105089895427227, 0.0856220424175262, -261.3427734375, 705.231079101562, 50.2379379272461, -45.2990531921387, 36.9074249267578, -112.65193939209, -19.526180267334, 238.152572631836, 197.955169677734, 135.566619873047, 966.573852539062
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InChI%3D1S%2FC24H31FO6%2Fc1-13-9-18-17-6-5-15-10-16%2827%297-8-21%2815%2C3%2923%2817%2C25%2919%2828%2911-22%2818%2C4%2924%2813%2C30%2920%2829%2912-31-14%282%2926%2Fh7-8%2C10%2C13%2C17-19%2C28%2C30H%2C5-6%2C9%2C11-12H2%2C1-4H3%2Ft13-%2C17%2B%2C18%3F%2C19%3F%2C21%2B%2C22%2B%2C23%3F%2C24%2B%2Fm1%2Fs1, 500.857421875, 0.14699375629425, 821.006530761719, 63.3816947937012, 39.8824157714844, 14.397744178772, 6.0, 0.236116200685501, 1.87961077690125, 0.0975240096449852, 68.2795867919922, 0.279181867837906, 0.720818161964417, 2.0, 0.404843807220459, -0.739664077758789, 1.90973460674286, 183.051803588867, 472.620452880859, 0.763883829116821, -0.0631762966513634, 0.0334904380142689, -484.977203369141, 1252.16003417969, 120.021987915039, -41.4229431152344, 21.9587516784668, -317.986083984375, -27.1598739624023, 154.814834594727, 289.568634033203, 309.884124755859, 1737.13720703125
InChI%3D1S%2FC19H19N7O6%2Fc20-19-25-15-14%2817%2830%2926-19%2923-11%288-22-15%297-21-10-3-1-9%282-4-10%2916%2829%2924-12%2818%2831%2932%295-6-13%2827%2928%2Fh1-4%2C8%2C12%2C21H%2C5-7H2%2C%28H%2C24%2C29%29%28H%2C27%2C28%29%28H%2C31%2C32%29%28H3%2C20%2C22%2C25%2C26%2C30%29%2Ft12-%2Fm0%2Fs1, 385.670867919922, 0.0983607098460197, 976.848571777344, 109.55199432373, 31.1113471984863, 26.0121326446533, 13.0, 0.419764131307602, 0.806745946407318, 0.0731799453496933, 59.9546546936035, 0.414803206920624, 0.585196793079376, 8.0, 0.0828507766127586, -1.5672664642334, 2.2110710144043, 275.711181640625, 388.968322753906, 0.580235838890076, -0.105941504240036, 0.0588777735829353, -1041.72998046875, 1469.65356445312, 183.259582519531, -70.4171447753906, 39.1348495483398, -692.41650390625, -46.8048324584961, 279.008636474609, 113.257118225098, 258.539276123047, 2511.38354492188
InChI%3D1S%2FC18H22O5S.C4H10N2%2Fc1-18-9-8-14-13-5-3-12%2823-24%2820%2C21%2922%2910-11%2813%292-4-15%2814%2916%2818%296-7-17%2818%2919%3B1-2-6-4-3-5-1%2Fh3%2C5%2C10%2C14-16H%2C2%2C4%2C6-9H2%2C1H3%2C%28H%2C20%2C21%2C22%29%3B5-6H%2C1-4H2%2Ft14-%2C15%3F%2C16%2B%2C18%2B%3B%2Fm1.%2Fs1, , , , , 45.6526222229004, , 6.0, , , , 69.1673736572266, , , 3.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC24H30N2O8%2Fc1-5-25-26-24%2829%2921-15%2810-27%2922%2828%2914-9-17-16%2833-11-34-17%298-13%2814%2920%2821%2912-6-18%2830-2%2923%2832-4%2919%287-12%2931-3%2Fh6-9%2C15%2C20-22%2C25%2C27-28H%2C5%2C10-11H2%2C1-4H3%2C%28H%2C26%2C29%29%2Ft15-%2C20%2B%2C21%3F%2C22-%2Fm0%2Fs1, 586.531982421875, 0.115761332213879, 1643.41162109375, 95.4252700805664, 43.0362091064453, 35.3074531555176, 5.0, 0.266347318887711, 2.0901403427124, 0.0641839727759361, 70.8597869873047, 0.247015595436096, 0.752984404563904, 4.0, 1.29209160804749, -0.843494653701782, 2.57124781608582, 197.48112487793, 601.987121582031, 0.733652651309967, -0.0641196146607399, 0.0552413091063499, -674.34716796875, 2055.630859375, 157.8798828125, -51.2615966796875, 44.1636734008789, -539.119140625, -40.9820213317871, 212.936218261719, 404.505981445312, 481.269561767578, 2729.97802734375
InChI%3D1S%2FC20H22ClN3O%2Fc1-3-24%284-2%2913-14-11-16%286-8-20%2814%2925%2923-18-9-10-22-19-12-15%2821%295-7-17%2818%2919%2Fh5-12%2C25H%2C3-4%2C13H2%2C1-2H3%2C%28H%2C22%2C23%29, 688.014831542969, 0.218537881970406, 601.018005371094, 55.1991348266602, 28.4305534362793, 18.6901950836182, 3.0, 0.0713256523013115, 5.62001085281372, 0.132189527153969, 56.1514472961426, 0.335402250289917, 0.664597749710083, 2.0, 0.0, -0.55261904001236, 1.09501171112061, 248.485076904297, 492.371856689453, 0.928674340248108, -0.0404549464583397, 0.0340521968901157, -409.411651611328, 811.247009277344, 184.091903686523, -29.9713287353516, 25.2278060913086, -303.315460205078, -22.2044677734375, 52.8421020507812, 243.886779785156, 364.777130126953, 1220.65869140625
InChI%3D1S%2FC42H50Cl4N2O4%2Fc1-42-17-16-36-35-13-11-34%2851-40%2849%2926-29-2-7-32%288-3-29%2947%2822-18-43%2923-19-44%2928-31%2835%296-12-37%2836%2938%2842%2914-15-39%2842%2952-41%2850%2927-30-4-9-33%2810-5-30%2948%2824-20-45%2925-21-46%2Fh2-5%2C7-11%2C13%2C28%2C36-39H%2C6%2C12%2C14-27H2%2C1H3%2Ft36-%2C37%3F%2C38%2B%2C39%2B%2C42%3F%2Fm1%2Fs1, 1108.97302246094, 0.0929680615663528, 2941.38208007812, 100.493797302246, 61.6755218505859, 43.9349060058594, 5.0, 0.0663115233182907, 0.0794287472963333, 0.0808625519275665, 118.720474243164, 0.377586305141449, 0.622413694858551, 0.0, 0.394167840480804, -1.26488363742828, 2.08503556251526, 448.471862792969, 739.261535644531, 0.933688461780548, -0.0534659139811993, 0.0311438087373972, -1502.34460449219, 2476.46655273438, 532.6650390625, -63.5032501220703, 36.9905433654785, -1784.38488769531, -75.424934387207, 78.7604141235352, 290.789672851562, 878.045654296875, 3978.81103515625
InChI%3D1S%2FC27H49N7O17%2Fc1-6-27%2845%2C5-37%2921%2824%2846-6%2950-20-10%2834-26%2830%2931%2913%2839%299%2833-25%2828%2929%2914%2840%2917%2820%2943%2951-22-11%2832-2%2915%2841%2919%288%284-36%2948-22%2949-23-18%2844%2916%2842%2912%2838%297%283-35%2947-23%2Fh5-24%2C32%2C35-36%2C38-45H%2C3-4H2%2C1-2H3%2C%28H4%2C28%2C29%2C33%29%28H4%2C30%2C31%2C34%29%2Ft6-%2C7%2B%2C8-%2C9%2B%2C10-%2C11-%2C12%2B%2C13%2B%2C14-%2C15-%2C16-%2C17%2B%2C18%3F%2C19%3F%2C20%3F%2C21-%2C22-%2C23-%2C24-%2C27%2B%2Fm0%2Fs1, 427.519134521484, 0.0479107089340687, 3548.7353515625, 158.043106079102, 66.6811447143555, 47.4600524902344, 24.0, 0.484060615301132, 0.416154980659485, 0.0257731657475233, 101.52685546875, 0.370367288589478, 0.629632711410522, 17.0, 0.371741205453873, -3.04022121429443, 5.16844463348389, 306.894775390625, 521.72802734375, 0.515939354896545, -0.121608152985573, 0.0691217109560966, -2519.19653320312, 4282.69091796875, 254.300003051758, -100.767288208008, 57.2758255004883, -2087.46362304688, -83.4980697631836, 401.103668212891, 214.833251953125, 432.315734863281, 6801.8876953125
InChI%3D1S%2FC29H50O%2Fc1-7-21%2819%282%293%299-8-20%284%2925-12-13-26-24-11-10-22-18-23%2830%2914-16-28%2822%2C5%2927%2824%2915-17-29%2825%2C26%296%2Fh10%2C19-21%2C23-27%2C30H%2C7-9%2C11-18H2%2C1-6H3%2Ft20-%2C21-%2C23%2B%2C24%3F%2C25-%2C26%2B%2C27%2B%2C28%2B%2C29-%2Fm1%2Fs1, 661.456726074219, 0.238891020417213, 700.571716308594, 31.4521656036377, 54.6603507995605, 12.3506240844727, 1.0, 0.043641921132803, 6.64006471633911, 0.128009617328644, 85.1816482543945, 0.107846319675446, 0.892153680324554, 1.0, 0.305838167667389, -0.177033916115761, 1.46450483798981, 74.5909652709961, 617.05029296875, 0.956358075141907, -0.0196564123034477, 0.0258182696998119, -122.443962097168, 1012.91198730469, 51.5901908874512, -13.5951852798462, 17.8569812774658, -84.6872940063477, -9.40299129486084, 30.1845531463623, 542.459350585938, 426.777435302734, 1135.35595703125
InChI%3D1S%2FC25H30N2O5%2Fc1-3-32-25%2831%2921%2814-13-18-9-5-4-6-10-18%2926-17%282%2923%2828%2927-16-20-12-8-7-11-19%2820%2915-22%2827%2924%2829%2930%2Fh4-12%2C17%2C21-22%2C26H%2C3%2C13-16H2%2C1-2H3%2C%28H%2C29%2C30%29%2Ft17-%2C21-%2C22-%2Fm0%2Fs1, 665.251770019531, 0.119350172579288, 1132.65893554688, 75.6802673339844, 40.2262115478516, 24.4948081970215, 7.0, 0.186834529042244, 3.27659511566162, 0.100705318152905, 70.2137908935547, 0.388466238975525, 0.611533761024475, 2.0, 0.338873982429504, -1.07502317428589, 1.69232964515686, 317.804748535156, 500.296569824219, 0.813165485858917, -0.0559089966118336, 0.0365982130169868, -879.477844238281, 1384.4970703125, 259.996490478516, -45.7392234802246, 29.9410457611084, -719.501953125, -37.419319152832, 152.849563598633, 182.491821289062, 409.293273925781, 2263.97485351562
InChI%3D1S%2FC16H25N3O%2Fc1-3-16%2820%2919%2815-9-5-6-10-17-15%2914%282%2913-18-11-7-4-8-12-18%2Fh5-6%2C9-10%2C14H%2C3-4%2C7-8%2C11-13H2%2C1-2H3, 505.038238525391, 0.217772111296654, 341.932250976562, 29.7632579803467, 33.5681762695312, 9.46428298950195, 4.0, 0.069732204079628, 0.73118668794632, 0.150487899780273, 48.9318237304688, 0.161489561200142, 0.838510453701019, 0.0, 0.227166786789894, -0.223431035876274, 1.16013216972351, 87.6719665527344, 455.223571777344, 0.930267810821533, -0.0227120742201805, 0.0321111008524895, -121.299713134766, 629.830627441406, 47.5967216491699, -12.3302841186523, 17.4329719543457, -65.8530731201172, -6.69405651092529, 37.8573036193848, 367.551605224609, 247.138854980469, 751.130310058594
InChI%3D1S%2FC15H32N4O5%2Fc1-6%2816%298-5-4-7%2817%2915%2823-8%2924-13-9%2818%2911%2820%2914%2822-3%2910%2819-2%2912%2813%2921%2Fh6-15%2C19-21H%2C4-5%2C16-18H2%2C1-3H3%2Ft6-%2C7%3F%2C8-%2C9-%2C10%3F%2C11-%2C12%2B%2C13%3F%2C14%2B%2C15%2B%2Fm0%2Fs1, 462.551025390625, 0.119713164865971, 870.050354003906, 67.2041244506836, 39.4106254577637, 18.3742961883545, 9.0, 0.205862522125244, 1.48645257949829, 0.0648766756057739, 56.1473770141602, 0.208914339542389, 0.791085660457611, 6.0, 0.0086112292483449, -0.677269041538239, 2.56458139419556, 121.683647155762, 460.773468017578, 0.794137477874756, -0.0612198673188686, 0.0541605167090893, -394.480163574219, 1493.75866699219, 70.8755035400391, -35.6579475402832, 31.546178817749, -229.767776489258, -20.7692260742188, 119.906089782715, 339.089813232422, 268.380767822266, 1888.23876953125
InChI%3D1S%2FC11H12N2O2%2Fc12-9%2811%2814%2915%295-7-6-13-10-4-2-1-3-8%287%2910%2Fh1-4%2C6%2C9%2C13H%2C5%2C12H2%2C%28H%2C14%2C15%29%2Ft9-%2Fm0%2Fs1, 325.169708251953, 0.22470511496067, 184.9619140625, 55.7115211486816, 16.2628974914551, 10.8285799026489, 4.0, 0.272958487272263, 6.66811895370483, 0.187673479318619, 32.4991035461426, 0.370975524187088, 0.62902444601059, 3.0, 0.885311663150787, -0.545328676700592, 0.924656867980957, 165.918991088867, 281.331512451172, 0.72704154253006, -0.0704305022954941, 0.0541339628398418, -243.898529052734, 413.553253173828, 74.2073593139648, -31.5000801086426, 24.2114429473877, -109.083740234375, -14.0884265899658, 122.08081817627, 115.412528991699, 125.825668334961, 657.451782226562
InChI%3D1S%2FC22H26N2O4%2Fc1-7-15-13%282%2923-24-22%2814-8-9-18%2825-3%2919%2810-14%2926-4%2917-12-21%2828-6%2920%2827-5%2911-16%2815%2917%2Fh8-12%2C15H%2C7H2%2C1-6H3, 715.852905273438, 0.173617541790009, 922.773681640625, 52.7957954406738, 37.4073829650879, 21.5205192565918, 2.0, 0.0626834481954575, 0.949330627918243, 0.0531151592731476, 61.4646186828613, 0.206140205264091, 0.793859779834747, 0.0, 0.158688008785248, -0.410808145999908, 1.58204984664917, 157.434600830078, 606.291259765625, 0.937316536903381, -0.0322333797812462, 0.036895863711834, -313.744812011719, 1208.25244140625, 120.236885070801, -24.6174659729004, 28.1783275604248, -239.615036010742, -18.8009967803955, 47.8729705810547, 448.856689453125, 463.040344238281, 1521.99731445312
InChI%3D1S%2FC10H14N2O4S2%2Fc11-18%2815%2C16%2910-5-3-9%284-6-10%2912-7-1-2-8-17%2812%2C13%2914%2Fh3-6H%2C1-2%2C7-8H2%2C%28H2%2C11%2C15%2C16%29, 369.043487548828, 0.152855306863785, 294.484832763672, 66.8470001220703, 29.5768985748291, 14.6729068756104, 6.0, 0.361993968486786, 3.12436056137085, 0.16206169128418, 38.1431007385254, 0.401460707187653, 0.598539292812347, 1.0, 3.24215126037598, -0.590347588062286, 0.880151450634003, 232.217956542969, 346.214630126953, 0.638006031513214, -0.0717116072773933, 0.043854147195816, -341.476257324219, 509.108276367188, 134.32243347168, -41.4803314208984, 25.3666667938232, -197.521011352539, -23.9935760498047, 209.389114379883, 113.996681213379, 200.261825561523, 850.584533691406
InChI%3D1S%2FC6H5NO2%2Fc8-6%289%295-2-1-3-7-4-5%2Fh1-4H%2C%28H%2C8%2C9%29, 169.142623901367, 0.348643213510513, 58.3553237915039, 51.7938041687012, 7.74403476715088, 7.16832685470581, 3.0, 0.479151666164398, 9.44244384765625, 0.310854643583298, 16.5979652404785, 0.411190271377563, 0.588809728622437, 1.0, 4.67290878295898, -0.386424630880356, 0.553346157073975, 133.531768798828, 191.212707519531, 0.520848333835602, -0.0915182903409004, 0.0679726526141167, -125.489265441895, 179.69612121582, 43.3637084960938, -29.7200603485107, 22.0737438201904, -40.7519454956055, -9.6514253616333, 155.601852416992, 57.6809349060059, 62.095272064209, 305.185394287109
InChI%3D1S%2FC8H10N2S%2Fc1-2-7-5-6%288%289%2911%293-4-10-7%2Fh3-5H%2C2H2%2C1H3%2C%28H2%2C9%2C11%29, 322.674163818359, 0.359598189592361, 74.1326217651367, 35.3586387634277, 14.5320701599121, 5.30164289474487, 2.0, 0.131374761462212, 11.1523656845093, 0.230515018105507, 25.8479309082031, 0.340839743614197, 0.659160256385803, 1.0, 4.05407428741455, -0.277782648801804, 0.537212193012238, 126.614067077637, 244.862762451172, 0.868625223636627, -0.0567648783326149, 0.0384190827608109, -103.189811706543, 199.561889648438, 47.0341949462891, -21.0868377685547, 14.2717990875244, -38.3326263427734, -7.83327198028564, 48.802677154541, 118.248695373535, 90.9608459472656, 302.751708984375
InChI%3D1S%2FC19H26I3N3O9%2Fc1-8%2829%2925%284-11%2832%297-28%2917-15%2821%2912%2818%2833%2923-2-9%2830%295-26%2914%2820%2913%2816%2817%2922%2919%2834%2924-3-10%2831%296-27%2Fh9-11%2C26-28%2C30-32H%2C2-7H2%2C1H3%2C%28H%2C23%2C33%29%28H%2C24%2C34%29, 398.08203125, 0.0943849161267281, 1300.27893066406, 133.477920532227, 44.7713813781738, 36.3263473510742, 12.0, 0.488006144762039, 4.16904973983765, 0.0527024902403355, 77.3446197509766, 0.483481913805008, 0.51651805639267, 8.0, 1.24749910831451, -2.01333284378052, 2.15090322494507, 375.913604736328, 401.599670410156, 0.511993885040283, -0.111582301557064, 0.0600905381143093, -1565.39306640625, 1672.35583496094, 292.27783203125, -86.756721496582, 46.72119140625, -1217.11389160156, -67.4545059204102, 379.431243896484, 25.6860542297363, 312.249084472656, 3237.74877929688
InChI%3D1S%2FC29H35NO2%2Fc1-5-15-29%2832%2916-14-26-24-12-8-20-17-22%2831%2911-13-23%2820%2927%2824%2925%2818-28%2826%2C29%292%2919-6-9-21%2810-7-19%2930%283%294%2Fh6-7%2C9-10%2C17%2C24-26%2C32H%2C8%2C11-14%2C16%2C18H2%2C1-4H3%2Ft24-%2C25%2B%2C26-%2C28-%2C29-%2Fm0%2Fs1, 739.9033203125, 0.208529070019722, 916.519836425781, 56.3617820739746, 39.0138320922852, 22.8145942687988, 3.0, 0.107462979853153, 4.08580589294434, 0.11734914034605, 75.7481689453125, 0.261855155229568, 0.738144874572754, 1.0, 1.89767837524414, -0.47311195731163, 1.33365774154663, 217.07502746582, 611.913940429688, 0.892536997795105, -0.0347903221845627, 0.0331982560455799, -392.204559326172, 1105.58752441406, 179.952789306641, -28.8407936096191, 27.5209884643555, -325.133239746094, -23.9086990356445, 89.0856170654297, 394.838897705078, 507.269866943359, 1497.79211425781
InChI%3D1S%2FC8H15Cl3O3%2Fc1-5%284-7%282%2C3%2913%2914-6%2812%298%289%2C10%2911%2Fh5-6%2C12-13H%2C4H2%2C1-3H3, 397.566833496094, 0.252998054027557, 177.393325805664, 56.2586784362793, 19.574104309082, 8.00301456451416, 3.0, 0.192301109433174, 4.69772338867188, 0.205713704228401, 33.0278968811035, 0.524679899215698, 0.475320070981979, 2.0, 2.47778725624084, -0.808209955692291, 0.732176721096039, 258.2587890625, 233.962814331055, 0.807698905467987, -0.0812636241316795, 0.033031802624464, -397.818420410156, 360.393218994141, 127.120559692383, -39.9997100830078, 16.2589664459229, -195.814819335938, -19.6887226104736, 94.6547622680664, -24.2959804534912, 115.161552429199, 758.211608886719
InChI%3D1S%2FC16H13ClN2O%2Fc17-12-7-5-11%286-8-12%2916%2820%2914-4-2-1-3-13%2814%2915-18-9-10-19%2815%2916%2Fh1-8%2C20H%2C9-10H2, 483.993133544922, 0.262934952974319, 250.309906005859, 52.2453689575195, 17.9316902160645, 13.0070648193359, 3.0, 0.129558771848679, 5.09938907623291, 0.152717262506485, 42.0103073120117, 0.419255048036575, 0.580744981765747, 1.0, 4.40545797348022, -0.584482312202454, 0.809614956378937, 233.119201660156, 322.912750244141, 0.870441198348999, -0.0518903881311417, 0.0420707054436207, -324.990844726562, 450.171783447266, 129.621734619141, -28.8527126312256, 23.3926563262939, -180.705307006836, -16.0430316925049, 72.038818359375, 89.7935485839844, 179.549819946289, 775.162658691406
InChI%3D1S%2FC10H14N2O3%2Fc1-4-5-10%286%282%293%297%2813%2911-9%2815%2912-8%2810%2914%2Fh4%2C6H%2C1%2C5H2%2C2-3H3%2C%28H2%2C11%2C12%2C13%2C14%2C15%29, 335.443603515625, 0.212382853031158, 214.504791259766, 56.9744911193848, 18.9028987884521, 9.66746425628662, 5.0, 0.290280759334564, 2.09880256652832, 0.227176487445831, 31.5411014556885, 0.412423372268677, 0.587576627731323, 2.0, 0.985926389694214, -0.673984527587891, 0.960220992565155, 194.928863525391, 277.713775634766, 0.709719240665436, -0.0772685781121254, 0.0432759672403336, -318.553833007812, 453.841400146484, 92.1316986083984, -36.5204277038574, 20.4540672302246, -150.562133789062, -17.2611103057861, 137.199066162109, 82.784912109375, 131.259384155273, 772.395202636719
InChI%3D1S%2FC17H25NO3%2Fc1-17%282%2C3%2918-10-12%2819%2911-21-16-9-5-6-13-14%2816%297-4-8-15%2813%2920%2Fh5-6%2C9%2C12%2C18-19H%2C4%2C7-8%2C10-11H2%2C1-3H3%2Ft12-%2Fm0%2Fs1, 493.152679443359, 0.230102777481079, 426.181274414062, 47.1094551086426, 30.8641757965088, 11.497597694397, 3.0, 0.141232281923294, 6.78242301940918, 0.124462939798832, 50.0958251953125, 0.235744535923004, 0.764255464076996, 2.0, 1.03802239894867, -0.398644804954529, 1.29235851764679, 135.37776184082, 438.87841796875, 0.858767747879028, -0.0471701212227345, 0.0348654873669147, -228.924240112305, 742.144836425781, 77.7415237426758, -27.0877342224121, 20.0217208862305, -131.461166381836, -15.5552997589111, 81.1035079956055, 303.500671386719, 252.028656005859, 971.069091796875
InChI%3D1S%2FC14H11Cl2NO2%2Fc15-10-5-3-6-11%2816%2914%2810%2917-12-7-2-1-4-9%2812%298-13%2818%2919%2Fh1-7%2C17H%2C8H2%2C%28H%2C18%2C19%29, 444.479888916016, 0.223750308156013, 288.164489746094, 82.5479202270508, 14.4832773208618, 19.7713356018066, 3.0, 0.286633938550949, 10.3292627334595, 0.177853509783745, 39.0387229919434, 0.498641014099121, 0.501358985900879, 2.0, 8.7310676574707, -0.738244652748108, 0.742268621921539, 310.690307617188, 312.3837890625, 0.713366031646729, -0.081556923687458, 0.0509280040860176, -459.981109619141, 462.488342285156, 193.583068847656, -50.8160018920898, 31.7319183349609, -286.602294921875, -31.6621341705322, 178.594177246094, 1.69348204135895, 194.638229370117, 922.469421386719
InChI%3D1S%2FC20H30NO3.BrH%2Fc1-21%282%2913-12-18%2815-21%2924-19%2822%2914-20%2823%2C17-10-6-7-11-17%2916-8-4-3-5-9-16%3B%2Fh3-5%2C8-9%2C17-18%2C23H%2C6-7%2C10-15H2%2C1-2H3%3B1H%2Fq%2B1%3B%2Fp-1, , , , , 38.3102111816406, , 3.0, , , , 61.7597885131836, , , 1.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC9H11NO3%2Fc10-8%289%2812%2913%295-6-1-3-7%2811%294-2-6%2Fh1-4%2C8%2C11H%2C5%2C10H2%2C%28H%2C12%2C13%29%2Ft8-%2Fm0%2Fs1, 222.162994384766, 0.240504518151283, 130.466461181641, 67.5038833618164, 12.3232774734497, 8.43460941314697, 3.0, 0.444133579730988, 12.2122945785522, 0.184309303760529, 26.6807231903076, 0.454950749874115, 0.545049250125885, 3.0, 0.55644279718399, -0.681749641895294, 0.816763460636139, 181.830047607422, 217.839706420898, 0.555866420269012, -0.116095684468746, 0.0528034642338753, -272.474731445312, 326.435668945312, 72.6719741821289, -46.3999328613281, 21.103946685791, -108.89990234375, -18.5446510314941, 177.506759643555, 36.0096549987793, 87.0639419555664, 598.910400390625
InChI%3D1S%2FC6H9NO3%2Fc1-6%282%294%288%297%283%295%289%2910-6%2Fh1-3H3, 231.879943847656, 0.280857414007187, 78.2531967163086, 35.0792617797852, 15.6508626937866, 3.1489405632019, 4.0, 0.309638738632202, 4.15922021865845, 0.3401820063591, 20.0671367645264, 0.320999264717102, 0.679000735282898, 0.0, 2.439204454422, -0.327915787696838, 0.693631052970886, 107.817878723145, 228.064147949219, 0.690361261367798, -0.0765272304415703, 0.0279119983315468, -110.141014099121, 232.978210449219, 36.2140884399414, -25.7041206359863, 9.37513828277588, -36.9943885803223, -8.63355255126953, 104.002090454102, 120.246269226074, 76.6026458740234, 343.119232177734
InChI%3D1S%2FC23H29N3O%2Fc27-19-18-25-16-14-24%2815-17-25%2912-5-13-26-22-8-3-1-6-20%2822%2910-11-21-7-2-4-9-23%2821%2926%2Fh1-4%2C6-11%2C27H%2C5%2C12-19H2, 600.618225097656, 0.216934993863106, 640.95263671875, 54.8214492797852, 37.6430015563965, 20.9553413391113, 4.0, 0.113663882017136, 8.13033008575439, 0.115386821329594, 63.9189987182617, 0.232270389795303, 0.767729580402374, 1.0, 3.2851870059967, -0.422290563583374, 1.39580833911896, 157.396087646484, 520.245544433594, 0.886336088180542, -0.0352657213807106, 0.045634638518095, -286.161651611328, 945.857849121094, 106.658134460449, -23.897518157959, 30.9239292144775, -193.9150390625, -16.1939525604248, 77.0233764648438, 362.849426269531, 352.540008544922, 1232.01953125
InChI%3D1S%2FC11H15NO4S%2Fc1-3-12%284-2%2917%2815%2C16%2910-7-5-9%286-8-10%2911%2813%2914%2Fh5-8H%2C3-4H2%2C1-2H3%2C%28H%2C13%2C14%29, 310.862182617188, 0.221528217196465, 263.291687011719, 70.4251251220703, 25.812105178833, 15.2477769851685, 5.0, 0.420100063085556, 9.74089908599854, 0.196464493870735, 36.569896697998, 0.380587249994278, 0.619412779808044, 1.0, 6.28357839584351, -0.562965214252472, 0.916236221790314, 204.018280029297, 332.043487548828, 0.579899966716766, -0.0783138424158096, 0.0530611723661423, -301.784118652344, 491.159210205078, 109.366401672363, -41.9810600280762, 28.4440670013428, -161.774932861328, -22.5044403076172, 225.199584960938, 128.02522277832, 177.995834350586, 792.943359375
InChI%3D1S%2FC12H15Cl2NO5S%2Fc1-21%2819%2C20%298-4-2-7%283-5-8%2910%2817%299%286-16%2915-12%2818%2911%2813%2914%2Fh2-5%2C9-11%2C16-17H%2C6H2%2C1H3%2C%28H%2C15%2C18%29%2Ft9-%2C10-%2Fm1%2Fs1, 423.538848876953, 0.170330300927162, 563.026672363281, 96.2196884155273, 25.0341053009033, 24.1610946655273, 6.0, 0.361791580915451, 2.61943936347961, 0.0961552783846855, 43.4918937683105, 0.446536868810654, 0.553463101387024, 3.0, 0.0, -1.03142154216766, 1.27840232849121, 296.338470458984, 367.298706054688, 0.638208448886871, -0.0901284664869308, 0.054859921336174, -684.489685058594, 848.395324707031, 196.661239624023, -59.8126029968262, 36.4070816040039, -454.252807617188, -39.6938705444336, 240.098342895508, 70.9602355957031, 243.75309753418, 1532.88500976562
InChI%3D1S%2FC23H32O4%2Fc1-14%2824%2927-13-21%2826%2920-7-6-18-17-5-4-15-12-16%2825%298-10-22%2815%2C2%2919%2817%299-11-23%2818%2C20%293%2Fh12%2C17-20H%2C4-11%2C13H2%2C1-3H3%2Ft17%3F%2C18-%2C19-%2C20%2B%2C22-%2C23-%2Fm0%2Fs1, 565.521606445312, 0.172965094447136, 712.840087890625, 62.968822479248, 39.7726249694824, 20.7207279205322, 4.0, 0.197583884000778, 2.70429134368896, 0.145035430788994, 65.0253753662109, 0.194415688514709, 0.805584311485291, 0.0, 3.79033136367798, -0.346348524093628, 1.43513584136963, 137.019027709961, 567.754455566406, 0.802416145801544, -0.0476298741996288, 0.0417163111269474, -244.097259521484, 1011.44567871094, 96.5673751831055, -33.5682716369629, 29.4005508422852, -172.033279418945, -23.6580276489258, 139.251876831055, 430.735412597656, 400.138275146484, 1255.54296875
InChI%3D1S%2FC15H21N3O2S3%2Fc1-15%282%2C3%2917-6-9%2819%297-21-14-18-10%288-22-14%2911-4-5-12%2823-11%2913%2816%2920%2Fh4-5%2C8-9%2C17%2C19H%2C6-7H2%2C1-3H3%2C%28H2%2C16%2C20%29, 543.911865234375, 0.185995489358902, 596.002319335938, 65.8989181518555, 36.8813819885254, 16.4988079071045, 5.0, 0.171100050210953, 4.11572265625, 0.111803777515888, 57.3406181335449, 0.340443968772888, 0.659556031227112, 4.0, 1.07591986656189, -0.714478313922882, 1.38418793678284, 223.394302368164, 432.790924072266, 0.82889997959137, -0.0621095933020115, 0.03831772133708, -468.830078125, 908.28369140625, 146.588043212891, -40.7553977966309, 25.1435222625732, -307.639373779297, -26.7430896759033, 112.273323059082, 209.396606445312, 283.990997314453, 1377.11376953125
InChI%3D1S%2FC9H13NO2%2Fc1-6%2810%299%2812%297-3-2-4-8%2811%295-7%2Fh2-6%2C9%2C11-12H%2C10H2%2C1H3%2Ft6-%2C9-%2Fm0%2Fs1, 261.947601318359, 0.295332938432693, 122.676834106445, 49.7926406860352, 13.5516910552979, 7.88992595672607, 2.0, 0.295260697603226, 7.14072370529175, 0.166529431939125, 27.212308883667, 0.321028709411621, 0.678971290588379, 3.0, 3.56976890563965, -0.419839411973953, 0.887954533100128, 119.324554443359, 252.369766235352, 0.704739332199097, -0.0768527239561081, 0.0571085438132286, -156.05192565918, 330.047637939453, 44.3522567749023, -28.5657215118408, 21.226921081543, -58.0036163330078, -10.6177158355713, 109.746719360352, 133.045211791992, 93.8044052124023, 486.099578857422
InChI%3D1S%2FC19H22N2%2Fc1-16-7-9-17%2810-8-16%2918%2819-6-2-3-12-20-19%2911-15-21-13-4-5-14-21%2Fh2-3%2C6-12H%2C4-5%2C13-15H2%2C1H3, 571.571533203125, 0.256788074970245, 318.335906982422, 30.7652740478516, 27.3505535125732, 12.6689682006836, 2.0, 0.0255089234560728, 1.30840480327606, 0.0716609507799149, 50.3094444274902, 0.205772086977959, 0.79422789812088, 0.0, 1.99270582199097, -0.239740535616875, 0.925337493419647, 120.692199707031, 465.841186523438, 0.974491059780121, -0.015626622363925, 0.036826103925705, -140.615829467773, 542.741333007812, 70.7900085449219, -9.16553497314453, 21.599739074707, -82.4758758544922, -5.375892162323, 14.9618349075317, 345.148986816406, 273.231414794922, 683.357177734375
InChI%3D1S%2FC21H28O2%2Fc1-4-21%2823%2910-8-18-19-13%282%2911-14-12-15%2822%295-6-16%2814%2917%2819%297-9-20%2818%2C21%293%2Fh1%2C13%2C17-19%2C23H%2C5-12H2%2C2-3H3%2Ft13-%2C17-%2C18%2B%2C19%3F%2C20%2B%2C21%2B%2Fm1%2Fs1, 539.796508789062, 0.265330523252487, 426.082153320312, 52.9936866760254, 31.5677967071533, 16.0376281738281, 2.0, 0.134593680500984, 4.38266086578369, 0.149304836988449, 57.234203338623, 0.228802964091301, 0.771197021007538, 1.0, 2.94621253013611, -0.324914842844009, 1.09514915943146, 142.715667724609, 481.033569335938, 0.865406334400177, -0.0437387749552727, 0.0412211455404758, -202.665390014648, 683.098449707031, 89.0187911987305, -27.2820262908936, 25.7116584777832, -126.412384033203, -17.0171432495117, 83.9527053833008, 338.317901611328, 300.044311523438, 885.763854980469
InChI%3D1S%2FC30H24N4O10%2Fc35-26%2819-5-1-9-31-13-19%2940-17-23-24%2842-28%2837%2921-7-3-11-33-15-21%2925%2843-29%2838%2922-8-4-12-34-16-22%2930%2839%2C44-23%2918-41-27%2836%2920-6-2-10-32-14-20%2Fh1-16%2C23-25%2C39H%2C17-18H2%2Ft23%3F%2C24%3F%2C25-%2C30%2B%2Fm0%2Fs1, 620.7490234375, 0.0827778950333595, 2221.1640625, 109.656692504883, 44.9289665222168, 41.8698234558105, 14.0, 0.294556230306625, 0.608214497566223, 0.0676720142364502, 81.223030090332, 0.342539012432098, 0.657460987567902, 1.0, 0.217075735330582, -1.49456024169922, 2.86862230300903, 301.414184570312, 578.526977539062, 0.705443739891052, -0.0705435425043106, 0.0540746711194515, -1315.12512207031, 2524.21875, 265.226745605469, -62.0741653442383, 47.5825271606445, -1157.23266601562, -54.6216125488281, 259.192169189453, 277.11279296875, 509.069702148438, 3839.34375
InChI%3D1S%2FC21H32O%2Fc1-3-12-21%2822%2914-11-19-18-9-8-15-6-4-5-7-16%2815%2917%2818%2910-13-20%2819%2C21%292%2Fh3%2C6%2C16-19%2C22H%2C1%2C4-5%2C7-14H2%2C2H3%2Ft16-%2C17%2B%2C18%3F%2C19-%2C20-%2C21-%2Fm0%2Fs1, 517.032531738281, 0.303370743989944, 338.395568847656, 30.4286365509033, 34.9826240539551, 10.2651815414429, 1.0, 0.0611243844032288, 6.15143394470215, 0.164473861455917, 59.0993766784668, 0.128363892436028, 0.871636092662811, 1.0, 2.20129179954529, -0.164328426122665, 1.11584794521332, 70.6891403198242, 480.004211425781, 0.938875615596771, -0.0214060489088297, 0.0338490903377533, -90.4945678710938, 614.490051269531, 38.9280395507812, -11.7881689071655, 18.6404685974121, -49.8347549438477, -6.49166584014893, 33.6607894897461, 409.315063476562, 264.335113525391, 704.984619140625
InChI%3D1S%2FC7H14N4%2Fc1-4-7%282%2C3%2911-6%289%2910-5-8%2Fh4H2%2C1-3H3%2C%28H3%2C9%2C10%2C11%29, 260.779693603516, 0.245156392455101, 105.211822509766, 39.3706398010254, 17.2848987579346, 6.00261783599854, 4.0, 0.276359885931015, 6.21680927276611, 0.186612144112587, 26.0551013946533, 0.2856684923172, 0.7143315076828, 3.0, 2.81110739707947, -0.323984980583191, 0.810144186019897, 102.94694519043, 257.425109863281, 0.723640143871307, -0.0630290731787682, 0.0462209060788155, -116.75513458252, 291.953338623047, 37.0992050170898, -22.7139167785645, 16.6567230224609, -42.0752868652344, -8.18546104431152, 99.5923843383789, 154.478164672852, 92.7688217163086, 408.708465576172
InChI%3D1S%2FC22H19NO4%2Fc1-15%2824%2926-19-10-6-17%287-11-19%2922%2821-5-3-4-14-23-21%2918-8-12-20%2813-9-18%2927-16%282%2925%2Fh3-14%2C22H%2C1-2H3, 595.369201660156, 0.146254032850266, 711.010070800781, 71.4510192871094, 27.8389339447021, 20.8024234771729, 3.0, 0.210136011242867, 1.99094116687775, 0.138453796505928, 55.6970672607422, 0.342061847448349, 0.657938182353973, 0.0, 0.910024702548981, -0.650619685649872, 1.25143301486969, 257.833099365234, 495.928588867188, 0.789864003658295, -0.0581787042319775, 0.0366138853132725, -490.412170410156, 943.282287597656, 194.3447265625, -43.8528785705566, 27.5981426239014, -369.653900146484, -33.0546188354492, 158.392471313477, 238.095458984375, 373.811950683594, 1433.69445800781
InChI%3D1S%2FC2H8O7P2%2Fc1-2%283%2C10%284%2C5%296%2911%287%2C8%299%2Fh3H%2C1H3%2C%28H2%2C4%2C5%2C6%29%28H2%2C7%2C8%2C9%29, 60.7980003356934, 0.17062771320343, 113.577964782715, 76.081787109375, 25.6216564178467, 8.03783321380615, 7.0, 0.820495545864105, 2.90585160255432, 0.164775475859642, 21.728343963623, 0.540392935276031, 0.459607064723969, 5.0, 0.0726176351308823, -1.16409611701965, 0.990069925785065, 183.030624389648, 155.668518066406, 0.179504439234734, -0.154562845826149, 0.0700665563344955, -394.278381347656, 335.335845947266, 61.992317199707, -52.3503036499023, 23.7314834594727, -133.541748046875, -17.7310028076172, 277.901153564453, -27.3621101379395, 52.7247924804688, 729.614196777344
InChI%3D1S%2FC22H27NO2%2Fc1-23-19%2815-21%2824%2917-9-4-2-5-10-17%2913-8-14-20%2823%2916-22%2825%2918-11-6-3-7-12-18%2Fh2-7%2C9-12%2C19-21%2C24H%2C8%2C13-16H2%2C1H3%2Ft19-%2C20%2B%2C21-%2Fm0%2Fs1, 514.279296875, 0.224148154258728, 458.615661621094, 50.5790863037109, 32.45458984375, 15.6820497512817, 3.0, 0.132254987955093, 6.06431102752686, 0.121742956340313, 59.4274101257324, 0.245842158794403, 0.754157841205597, 1.0, 2.59355497360229, -0.425627022981644, 1.30567502975464, 145.701248168945, 446.960510253906, 0.867744982242584, -0.0406955815851688, 0.0446466654539108, -252.252853393555, 773.823608398438, 86.3515548706055, -24.1187152862549, 26.4603710174561, -149.500625610352, -14.2942399978638, 78.3824768066406, 301.25927734375, 264.896392822266, 1026.07653808594
InChI%3D1S%2FC23H30ClN3O%2Fc1-5-27%286-2%2913-7-8-16%283%2925-23-19-11-9-17%2824%2914-22%2819%2926-21-12-10-18%2828-4%2915-20%2821%2923%2Fh9-12%2C14-16H%2C5-8%2C13H2%2C1-4H3%2C%28H%2C25%2C26%29, 689.46044921875, 0.200208351016045, 642.974731445312, 44.6542358398438, 39.0922088623047, 16.5157489776611, 3.0, 0.0338387861847878, 3.8144416809082, 0.076921708881855, 66.7657928466797, 0.274916142225266, 0.725083827972412, 1.0, 1.10778439044952, -0.478725284337997, 1.26262497901917, 196.182388305664, 517.425720214844, 0.96616119146347, -0.0301429219543934, 0.0324323736131191, -341.622253417969, 901.019348144531, 139.997344970703, -21.510232925415, 23.1440029144287, -243.784408569336, -15.3498764038086, 24.1476306915283, 321.243316650391, 369.239166259766, 1242.6416015625
InChI%3D1S%2FC21H23NO3%2Fc1-22%282%2911-5-8-18-17-7-4-3-6-16%2817%2914-25-20-10-9-15%2812-19%2818%2920%2913-21%2823%2924%2Fh3-4%2C6-10%2C12H%2C5%2C11%2C13-14H2%2C1-2H3%2C%28H%2C23%2C24%29, 528.958557128906, 0.187841892242432, 516.7216796875, 60.0685348510742, 29.9977607727051, 17.9237976074219, 3.0, 0.185291990637779, 1.59950768947601, 0.145386084914207, 55.8022384643555, 0.323046535253525, 0.676953494548798, 1.0, 0.795562207698822, -0.584956645965576, 1.22579383850098, 209.741668701172, 439.519805908203, 0.81470799446106, -0.0499984957277775, 0.0425197556614876, -379.789825439453, 795.860717773438, 136.177185058594, -32.4620971679688, 27.6064395904541, -246.582901000977, -21.0763893127441, 120.302947998047, 229.778137207031, 285.36328125, 1175.65051269531
InChI%3D1S%2FC21H26N2O7%2Fc1-12%282%2930-21%2825%2918-14%284%2922-13%283%2917%2820%2824%2929-10-9-28-5%2919%2818%2915-7-6-8-16%2811-15%2923%2826%2927%2Fh6-8%2C11-12%2C19%2C22H%2C9-10H2%2C1-5H3, 703.954162597656, 0.160105049610138, 1009.0341796875, 60.2030181884766, 38.0033836364746, 20.8527812957764, 6.0, 0.0976397693157196, 1.52290964126587, 0.122366160154343, 62.1106185913086, 0.304194092750549, 0.695805907249451, 1.0, 0.969759225845337, -0.724835813045502, 1.65797126293182, 237.309555053711, 542.81591796875, 0.902360260486603, -0.042907178401947, 0.0342637673020363, -565.462890625, 1293.42553710938, 185.131225585938, -33.4729804992676, 26.730037689209, -441.131988525391, -26.1131248474121, 76.1712646484375, 305.50634765625, 423.464508056641, 1858.88842773438
InChI%3D1S%2FC11H17N3O3%2Fc1-3-17-10-9%288-12-13%282%2911%2810%2915%2914-4-6-16-7-5-14%2Fh8H%2C3-7H2%2C1-2H3, 423.163055419922, 0.212100461125374, 367.399566650391, 42.9987678527832, 31.0473461151123, 10.4418039321899, 6.0, 0.143625989556313, 5.24305009841919, 0.138245493173599, 39.0686531066895, 0.155764907598495, 0.844235062599182, 1.0, 0.573887765407562, -0.27762359380722, 1.50470077991486, 76.9686508178711, 417.164794921875, 0.856374025344849, -0.0442536734044552, 0.0427648574113846, -137.18310546875, 743.52294921875, 38.0327835083008, -21.8672199249268, 21.1315460205078, -67.7867584228516, -10.8053245544434, 70.9704055786133, 340.196136474609, 206.135070800781, 880.7060546875
InChI%3D1S%2FC8H6N4O5%2Fc13-6-4-11%288%2814%2910-6%299-3-5-1-2-7%2817-5%2912%2815%2916%2Fh1-3H%2C4H2%2C%28H%2C10%2C13%2C14%29%2Fb9-3%2B, 313.363372802734, 0.211434304714203, 149.110305786133, 64.5783309936523, 13.9892416000366, 10.3177127838135, 5.0, 0.283801198005676, 7.41837596893311, 0.209901332855225, 26.490758895874, 0.525184988975525, 0.474815011024475, 1.0, 0.752526998519897, -0.86152172088623, 0.778894007205963, 229.787796020508, 207.749069213867, 0.716198801994324, -0.0936994850635529, 0.0538956969976425, -376.947509765625, 340.794830322266, 100.540634155273, -40.9969787597656, 23.581356048584, -164.928436279297, -17.9376888275146, 124.173492431641, -22.0387306213379, 90.8978805541992, 717.742370605469
InChI%3D1S%2FC11H12I3NO2%2Fc1-2-5%2811%2816%2917%293-6-7%2812%294-8%2813%2910%2815%299%286%2914%2Fh4-5H%2C2-3%2C15H2%2C1H3%2C%28H%2C16%2C17%29, 418.118743896484, 0.276503473520279, 117.697807312012, 45.3670654296875, 24.1864833831787, 6.7273998260498, 3.0, 0.192852303385735, 5.69326686859131, 0.218912035226822, 46.1155166625977, 0.633936285972595, 0.366063684225082, 2.0, 0.206534653902054, -0.759563446044922, 0.438606530427933, 328.391754150391, 189.628372192383, 0.807147681713104, -0.0625078305602074, 0.0250699780881405, -393.469146728516, 227.207015991211, 170.113540649414, -32.380313873291, 12.9867534637451, -203.824951171875, -16.7736549377441, 99.9013748168945, -138.763397216797, 98.2313079833984, 620.676147460938
InChI%3D1S%2FC37H67NO13%2Fc1-14-25-37%2810%2C45%2930%2841%2920%284%2927%2839%2918%282%2916-35%288%2C44%2932%2851-34-28%2840%2924%2838%2811%2912%2915-19%283%2947-34%2921%285%2929%2822%286%2933%2843%2949-25%2950-26-17-36%289%2C46-13%2931%2842%2923%287%2948-26%2Fh18-26%2C28-32%2C34%2C40-42%2C44-45H%2C14-17H2%2C1-13H3%2Ft18-%2C19-%2C20%2B%2C21%2B%2C22-%2C23%2B%2C24%3F%2C25-%2C26%2B%2C28-%2C29%2B%2C30-%2C31%2B%2C32-%2C34%3F%2C35-%2C36-%2C37-%2Fm1%2Fs1, 858.056213378906, 0.072124071419239, 4481.8017578125, 77.7226943969727, 88.6368713378906, 37.4753379821777, 14.0, 0.15748256444931, 1.31456744670868, 0.049488291144371, 121.321128845215, 0.198912411928177, 0.801087617874146, 5.0, 0.0186760816723108, -1.07290399074554, 4.32094764709473, 202.580993652344, 815.862243652344, 0.84251743555069, -0.0401848666369915, 0.0361303277313709, -1092.69177246094, 4400.6396484375, 206.317245483398, -40.9260063171387, 36.796688079834, -1112.84460449219, -41.6808166503906, 160.387054443359, 613.28125, 830.909423828125, 5493.33154296875
InChI%3D1S%2FC21H24O2%2Fc1-3-20-11-9-17-16-8-6-15%2822%2913-14%2816%295-7-18%2817%2919%2820%2910-12-21%2820%2C23%294-2%2Fh2%2C9%2C11%2C13%2C18-19%2C23H%2C3%2C5-8%2C10%2C12H2%2C1H3%2Ft18-%2C19%2B%2C20%3F%2C21%2B%2Fm1%2Fs1, 545.366943359375, 0.265470683574677, 402.072540283203, 52.7940444946289, 27.1949672698975, 15.044508934021, 2.0, 0.135089546442032, 4.42277765274048, 0.149530038237572, 54.5670318603516, 0.28684589266777, 0.713154137134552, 1.0, 2.96388792991638, -0.406756341457367, 1.01127457618713, 180.869888305664, 449.677398681641, 0.864910423755646, -0.0458880662918091, 0.0378392674028873, -256.479095458984, 637.656433105469, 114.047019958496, -28.9345970153809, 23.859447479248, -161.722198486328, -18.2446308135986, 85.1803512573242, 268.807495117188, 283.542846679688, 894.135559082031
InChI%3D1S%2FC25H28N6O%2Fc1-2-3-10-22-26-25%2815-6-7-16-25%2924%2832%2931%2822%2917-18-11-13-19%2814-12-18%2920-8-4-5-9-21%2820%2923-27-29-30-28-23%2Fh4-5%2C8-9%2C11-14H%2C2-3%2C6-7%2C10%2C15-17H2%2C1H3%2C%28H%2C27%2C28%2C29%2C30%29, 690.238708496094, 0.117484167218208, 935.88330078125, 54.659912109375, 37.9206237792969, 21.5453872680664, 7.0, 0.0715406686067581, 3.22202038764954, 0.100028820335865, 72.739372253418, 0.282216370105743, 0.717783629894257, 4.0, 0.0754985213279724, -0.665790379047394, 1.69335830211639, 209.806350708008, 533.617370605469, 0.928459346294403, -0.0345410108566284, 0.0389835573732853, -494.964385986328, 1258.88269042969, 155.975021362305, -25.6786079406738, 28.9813022613525, -367.96826171875, -19.0900859832764, 53.1850280761719, 323.81103515625, 396.703826904297, 1753.84716796875
InChI%3D1S%2FC17H19N3O3S%2Fc1-10-8-18-15%2811%282%2916%2810%2923-4%299-24%2821%2917-19-13-6-5-12%2822-3%297-14%2813%2920-17%2Fh5-8H%2C9H2%2C1-4H3%2C%28H%2C19%2C20%29, 545.194152832031, 0.184827923774719, 587.298522949219, 56.4920043945312, 33.8073463439941, 17.8073673248291, 4.0, 0.145692691206932, 3.68458271026611, 0.0763495489954948, 52.5286521911621, 0.236218854784966, 0.763781130313873, 2.0, 0.0, -0.445995420217514, 1.44206476211548, 150.748016357422, 487.422973632812, 0.854307293891907, -0.0447971597313881, 0.0437245741486549, -284.621337890625, 920.283935546875, 96.2030181884766, -28.5882472991943, 27.9037551879883, -181.637084960938, -18.2441902160645, 92.9768524169922, 336.674957275391, 311.059204101562, 1204.9052734375
InChI%3D1S%2FC16H19N3O4S%2Fc1-8-7-24-15-11%2814%2821%2919%2815%2912%288%2916%2822%2923%2918-13%2820%2910%2817%299-5-3-2-4-6-9%2Fh2-3%2C6%2C10-11%2C15H%2C4-5%2C7%2C17H2%2C1H3%2C%28H%2C18%2C20%29%28H%2C22%2C23%29%2Ft10-%2C11%3F%2C15-%2Fm1%2Fs1, 467.097747802734, 0.138597786426544, 666.037719726562, 71.5536193847656, 27.60693359375, 18.3138065338135, 7.0, 0.253904044628143, 0.852575182914734, 0.120729431509972, 50.2370681762695, 0.320891886949539, 0.679108142852783, 3.0, 0.0227806661278009, -0.802957355976105, 1.69931018352509, 200.896240234375, 425.159606933594, 0.746095955371857, -0.0675673708319664, 0.0467253364622593, -502.696136474609, 1063.86315917969, 125.772270202637, -42.3009490966797, 29.2526702880859, -314.715881347656, -26.4827575683594, 158.958114624023, 224.263381958008, 266.173675537109, 1566.55920410156
InChI%3D1S%2FC18H18ClNOS%2Fc1-20%282%299-10-21-16-11-13-5-3-4-6-17%2813%2922-18-8-7-14%2819%2912-15%2816%2918%2Fh3-8%2C11-12H%2C9-10H2%2C1-2H3, 588.316528320312, 0.272898614406586, 270.913421630859, 40.4323539733887, 26.2737255096436, 11.3818807601929, 2.0, 0.0208653304725885, 1.01811134815216, 0.067170724272728, 50.6642723083496, 0.403758674860001, 0.596241295337677, 0.0, 0.238704442977905, -0.508151352405548, 0.75040078163147, 242.599838256836, 358.253723144531, 0.979134678840637, -0.0357649549841881, 0.0315265730023384, -305.324523925781, 450.880981445312, 145.766967773438, -21.4895000457764, 18.9428539276123, -183.455322265625, -12.9120416641235, 12.5370082855225, 115.653877258301, 215.258010864258, 756.205505371094
InChI%3D1S%2FC38H59FO6%2Fc1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-34%2843%2945-26-33%2842%2938%2844%2927%282%2923-31-30-20-19-28-24-29%2840%2921-22-35%2828%2C3%2937%2830%2C39%2932%2841%2925-36%2831%2C38%294%2Fh21-22%2C24%2C27%2C30-32%2C41%2C44H%2C5-20%2C23%2C25-26H2%2C1-4H3%2Ft27-%2C30%2B%2C31%3F%2C32%2B%2C35%2B%2C36%2B%2C37%3F%2C38%2B%2Fm1%2Fs1, 750.094665527344, 0.114551201462746, 2121.8505859375, 66.9604110717773, 70.4922103881836, 21.3415470123291, 6.0, 0.160908162593842, 1.85297966003418, 0.0769228115677834, 111.589790344238, 0.218992739915848, 0.781007289886475, 2.0, 0.23223540186882, -0.744519889354706, 2.65522694587708, 195.765563964844, 698.170715332031, 0.839091837406158, -0.0481988899409771, 0.0267062410712242, -665.553344726562, 2373.60375976562, 175.001937866211, -43.0867347717285, 23.8736782073975, -594.962280273438, -38.5167961120605, 143.841644287109, 502.405181884766, 624.120178222656, 3039.1572265625
InChI%3D1S%2FC14H22ClNO%2Fc1-11%2810-16%283%294%2914%282%2C17%299-12-5-7-13%2815%298-6-12%2Fh5-8%2C11%2C17H%2C9-10H2%2C1-4H3, 531.3017578125, 0.328685790300369, 250.453948974609, 37.9784698486328, 26.450553894043, 9.54868125915527, 2.0, 0.0450306609272957, 6.88940000534058, 0.177945077419281, 43.3914451599121, 0.316094875335693, 0.683905124664307, 1.0, 0.72825425863266, -0.373977839946747, 0.809141099452972, 175.860885620117, 380.493865966797, 0.954969346523285, -0.0374141409993172, 0.0308489054441452, -208.064361572266, 450.169494628906, 97.8410415649414, -20.8155345916748, 17.162935256958, -115.757591247559, -11.5808219909668, 25.0530223846436, 204.632965087891, 211.689575195312, 658.233825683594
InChI%3D1S%2FC15H16N2O6S2%2Fc1-15%282%299%2814%2822%2923%2917-11%2819%298%2812%2817%2925-15%2916-10%2818%297%2813%2820%2921%296-3-4-24-5-6%2Fh3-5%2C7-9%2C12H%2C1-2H3%2C%28H%2C16%2C18%29%28H%2C20%2C21%29%28H%2C22%2C23%29%2Ft7-%2C8%3F%2C9%2B%2C12-%2Fm1%2Fs1, 346.663970947266, 0.127432808279991, 539.259521484375, 88.7390518188477, 32.5981407165527, 16.2507781982422, 8.0, 0.415353268384933, 3.73075771331787, 0.101957343518734, 52.5478591918945, 0.437746524810791, 0.562253475189209, 3.0, 0.343087047338486, -1.19414758682251, 1.53379535675049, 259.560089111328, 333.385986328125, 0.584646761417389, -0.103436410427094, 0.0462214723229408, -708.065124511719, 909.457946777344, 153.905136108398, -61.3322143554688, 27.4068393707275, -419.844421386719, -36.3666954040527, 246.282073974609, 73.8258895874023, 197.679901123047, 1617.52307128906
InChI%3D1S%2FC17H20N2S%2Fc1-13%2818%282%293%2912-19-14-8-4-6-10-16%2814%2920-17-11-7-5-9-15%2817%2919%2Fh4-11%2C13H%2C12H2%2C1-3H3, 546.994140625, 0.270503222942352, 241.019836425781, 30.343318939209, 28.1041393280029, 10.4822816848755, 2.0, 0.0133346635848284, 1.47389078140259, 0.0564989633858204, 48.3558616638184, 0.304359525442123, 0.695640444755554, 0.0, 1.04614353179932, -0.343106746673584, 0.784200608730316, 168.732879638672, 385.653839111328, 0.986665308475494, -0.0206271763890982, 0.0341059528291225, -190.213821411133, 434.750396728516, 93.5432662963867, -11.435432434082, 18.907886505127, -105.452011108398, -6.3396520614624, 7.39256000518799, 216.920944213867, 213.801361083984, 624.964233398438
InChI%3D1S%2FC21H28O5%2Fc1-19-7-5-13%2823%299-12%2819%293-4-14-15-6-8-21%2826%2C17%2825%2911-22%2920%2815%2C2%2910-16%2824%2918%2814%2919%2Fh5%2C7%2C9%2C14-16%2C18%2C22%2C24%2C26H%2C3-4%2C6%2C8%2C10-11H2%2C1-2H3%2Ft14%3F%2C15-%2C16-%2C18%2B%2C19-%2C20%3F%2C21-%2Fm0%2Fs1, 411.708068847656, 0.176106959581375, 572.751647949219, 82.9683532714844, 32.5257949829102, 17.6293258666992, 5.0, 0.339901149272919, 3.33519196510315, 0.0948407351970673, 59.6402053833008, 0.339309722185135, 0.660690248012543, 3.0, 1.49592483043671, -0.756142973899841, 1.47233128547668, 211.629760742188, 412.076934814453, 0.660098850727081, -0.0877061933279037, 0.0453184321522713, -471.611450195312, 918.302856445312, 131.994903564453, -54.702938079834, 28.2654113769531, -294.147216796875, -34.1185913085938, 211.998626708984, 200.447189331055, 257.015167236328, 1389.91430664062
InChI%3D1S%2FC16H22ClN3O4%2Fc1-16%282%2C24-13-5-3-12%2817%294-6-13%2914%2821%2919-15%2822%2918-11-20-7-9-23-10-8-20%2Fh3-6H%2C7-11H2%2C1-2H3%2C%28H2%2C18%2C19%2C21%2C22%29, 502.073760986328, 0.158072903752327, 601.105285644531, 67.8530349731445, 32.9225540161133, 16.2125701904297, 6.0, 0.191645041108131, 3.9345178604126, 0.110186651349068, 51.5174446105957, 0.348445773124695, 0.651554226875305, 2.0, 0.35345259308815, -0.833305656909943, 1.55818748474121, 216.421600341797, 404.683959960938, 0.80835497379303, -0.0672192946076393, 0.0420262850821018, -517.57080078125, 967.798950195312, 134.420654296875, -41.7502784729004, 26.1027603149414, -321.466094970703, -25.9313297271729, 119.031806945801, 188.262359619141, 251.351455688477, 1485.36975097656
InChI%3D1S%2FC19H39N5O7%2Fc1-19%2827%297-28-18%2813%2826%2916%2819%2924-2%2931-15-11%2823%295-10%2822%2914%2812%2815%2925%2930-17-9%2821%294-3-8%286-20%2929-17%2Fh8-18%2C24-27H%2C3-7%2C20-23H2%2C1-2H3%2Ft8-%2C9%2B%2C10-%2C11%2B%2C12-%2C13%2B%2C14%3F%2C15%3F%2C16%2B%2C17%3F%2C18%3F%2C19%3F%2Fm0%2Fs1, 503.438232421875, 0.0906929895281792, 1628.42492675781, 94.6720657348633, 48.3190727233887, 29.9970874786377, 12.0, 0.284982949495316, 3.19754767417908, 0.0493667088449001, 70.5589294433594, 0.2303376942873, 0.769662320613861, 8.0, 0.627953350543976, -0.983044028282166, 3.28479433059692, 162.179061889648, 541.913513183594, 0.715017080307007, -0.0739507377147675, 0.0605089366436005, -692.154052734375, 2312.79931640625, 114.189079284668, -52.0681686401367, 42.6038932800293, -487.340545654297, -36.6608123779297, 200.654388427734, 379.734466552734, 381.557312011719, 3004.95336914062
InChI%3D1S%2FC18H18N2%2Fc1-3-7-14%288-4-1%2918%2815-9-5-2-6-10-15%2913-16%2818%2917-19-11-12-20-17%2Fh1-10%2C16H%2C11-13H2%2C%28H%2C19%2C20%29, 589.225952148438, 0.219827130436897, 359.226745605469, 43.7302131652832, 21.6577262878418, 16.0835208892822, 2.0, 0.0620281621813774, 3.25664496421814, 0.102957606315613, 45.8822746276855, 0.27409166097641, 0.72590833902359, 1.0, 2.15464091300964, -0.343715041875839, 0.910299897193909, 172.182052612305, 456.009460449219, 0.937971830368042, -0.0288563556969166, 0.0407565087080002, -215.918869018555, 571.842712402344, 108.163307189941, -18.1273174285889, 25.6028938293457, -135.638397216797, -11.3874273300171, 38.9655647277832, 283.827423095703, 286.461273193359, 787.761535644531
InChI%3D1S%2FC25H38O5%2Fc1-6-25%284%2C5%2924%2828%2930-21-12-15%282%2911-17-8-7-16%283%2920%2823%2817%2921%2910-9-19-13-18%2826%2914-22%2827%2929-19%2Fh7-8%2C11%2C15-16%2C18-21%2C23%2C26H%2C6%2C9-10%2C12-14H2%2C1-5H3%2Ft15-%2C16-%2C18%2B%2C19%2B%2C20-%2C21-%2C23%3F%2Fm0%2Fs1, 563.274169921875, 0.170343548059464, 765.924621582031, 54.7539482116699, 47.289867401123, 11.5314073562622, 5.0, 0.164792358875275, 5.13741111755371, 0.116251461207867, 73.3481369018555, 0.267946749925613, 0.732053220272064, 1.0, 0.0, -0.616369426250458, 1.68397355079651, 180.70654296875, 493.705596923828, 0.835207641124725, -0.0558345392346382, 0.0253531262278557, -415.687042236328, 1135.69226074219, 121.87068939209, -37.6554908752441, 17.0984573364258, -280.344390869141, -25.395320892334, 111.137969970703, 312.999053955078, 332.961059570312, 1551.37927246094
InChI%3D1S%2FC17H28N4O3S2%2Fc1-12%2816%285-6-22%2926-25-10-15-4-3-7-24-15%2921%2811-23%299-14-8-19-13%282%2920-17%2814%2918%2Fh8%2C15%2C22-23H%2C3-7%2C9-11H2%2C1-2H3%2C%28H2%2C18%2C19%2C20%29, 555.737365722656, 0.156758069992065, 795.8564453125, 69.3328704833984, 42.4786224365234, 17.6070194244385, 7.0, 0.165033310651779, 4.69643497467041, 0.0838853418827057, 63.8633766174316, 0.287674129009247, 0.712325870990753, 5.0, 0.510321795940399, -0.725530982017517, 1.79652738571167, 191.470245361328, 474.110046386719, 0.834966659545898, -0.0644238293170929, 0.0397452265024185, -482.899108886719, 1195.73315429688, 127.438819885254, -42.8792343139648, 26.4536380767822, -321.408111572266, -28.539571762085, 109.842926025391, 282.639801025391, 315.558319091797, 1678.63232421875
InChI%3D1S%2FC17H19NO3%2Fc1-18-7-6-17-10-3-5-13%2820%2916%2817%2921-15-12%2819%294-2-9%2814%2815%2917%298-11%2810%2918%2Fh2%2C4%2C10-11%2C16%2C19H%2C3%2C5-8H2%2C1H3%2Ft10-%2C11%2B%2C16-%2C17%3F%2Fm0%2Fs1, 403.055023193359, 0.240277215838432, 257.587707519531, 56.7425842285156, 20.1588973999023, 11.5985584259033, 2.0, 0.23202820122242, 8.19085788726807, 0.146360799670219, 42.761100769043, 0.371880948543549, 0.628119051456451, 1.0, 3.17628240585327, -0.553667426109314, 0.935162365436554, 195.174468994141, 329.656036376953, 0.767971813678741, -0.0660078972578049, 0.0421081222593784, -290.58154296875, 490.801696777344, 102.43350982666, -34.6429557800293, 22.0996265411377, -152.506057739258, -18.1816806793213, 121.775466918945, 134.481552124023, 173.013534545898, 781.383239746094
InChI%3D1S%2FC18H14Cl4N2O%2Fc19-13-2-1-12%2816%2821%297-13%2910-25-18%289-24-6-5-23-11-24%2915-4-3-14%2820%298-17%2815%2922%2Fh1-8%2C11%2C18H%2C9-10H2, 651.493225097656, 0.218426033854485, 371.624420166016, 61.2309875488281, 25.9137268066406, 13.231011390686, 3.0, 0.0314582139253616, 0.66559624671936, 0.0734801664948463, 55.4042739868164, 0.510754346847534, 0.489245623350143, 1.0, 1.35894465446472, -0.857445061206818, 0.821336567401886, 343.560821533203, 329.092895507812, 0.9685418009758, -0.0617867931723595, 0.029242193326354, -576.763610839844, 552.47509765625, 231.097473144531, -41.5611152648926, 19.6698703765869, -387.962188720703, -27.9562397003174, 21.1604843139648, -14.467942237854, 221.36555480957, 1129.23864746094
InChI%3D1S%2FC12H17ClO2%2Fc1-11%282%2C14%298-12%283%2C15%299-4-6-10%2813%297-5-9%2Fh4-7%2C14-15H%2C8H2%2C1-3H3, 382.967102050781, 0.322777897119522, 158.498428344727, 40.3608283996582, 19.0045185089111, 7.75042676925659, 2.0, 0.145812332630157, 2.52789568901062, 0.174753591418266, 36.2394828796387, 0.346883296966553, 0.653116703033447, 2.0, 3.00380992889404, -0.418794691562653, 0.788512527942657, 155.521896362305, 292.818817138672, 0.854187667369843, -0.0514651387929916, 0.0385575331747532, -187.762710571289, 353.522277832031, 69.7267990112305, -23.073917388916, 17.2869129180908, -84.1816711425781, -10.3449764251709, 65.3736038208008, 137.296920776367, 131.282608032227, 541.284973144531
InChI%3D1S%2FC17H20N4O6%2Fc1-7-3-9-10%284-8%287%292%2921%285-11%2823%2914%2825%2912%2824%296-22%2915-13%2818-9%2916%2826%2920-17%2827%2919-15%2Fh3-4%2C11-12%2C14%2C22-25H%2C5-6H2%2C1-2H3%2C%28H%2C20%2C26%2C27%29%2Ft11-%2C12%2B%2C14-%2Fm0%2Fs1, 367.660980224609, 0.115039311349392, 863.537780761719, 96.5221176147461, 33.341381072998, 22.5848140716553, 10.0, 0.410680115222931, 2.80441784858704, 0.0806217789649963, 56.4686164855957, 0.350539207458496, 0.649460792541504, 8.0, 0.654145121574402, -1.19749057292938, 2.21864819526672, 218.692077636719, 405.181274414062, 0.589319884777069, -0.0966881364583969, 0.058026134967804, -747.08251953125, 1384.15551757812, 136.436157226562, -60.3211555480957, 36.2009620666504, -466.084869384766, -37.6327629089355, 256.212371826172, 186.489212036133, 252.781814575195, 2131.23803710938
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InChI%3D1S%2FC18H36N4O11%2Fc19-2-6-10%2825%2912%2827%2913%2828%2918%2830-6%2933-16-5%2821%291-4%2820%2915%2814%2816%2929%2932-17-11%2826%298%2822%299%2824%297%283-23%2931-17%2Fh4-18%2C23-29H%2C1-3%2C19-22H2%2Ft4-%2C5%2B%2C6-%2C7%3F%2C8%2B%2C9-%2C10-%2C11-%2C12%2B%2C13%3F%2C14-%2C15%3F%2C16%3F%2C17%3F%2C18-%2Fm1%2Fs1, 380.989807128906, 0.0728102549910545, 1647.23828125, 122.49739074707, 44.379451751709, 29.1160831451416, 15.0, 0.430211812257767, 0.858451068401337, 0.0389985777437687, 68.9065475463867, 0.317379832267761, 0.682620167732239, 11.0, 0.53230345249176, -1.71299779415131, 3.68431377410889, 212.216537475586, 456.435089111328, 0.569788217544556, -0.118077807128429, 0.0651228129863739, -1145.39880371094, 2463.5224609375, 141.898941040039, -78.9529190063477, 43.5444755554199, -765.872741699219, -52.7919998168945, 287.661834716797, 244.218551635742, 305.196075439453, 3608.92114257812
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InChI%3D1S%2FC16H22N6O4%2Fc17-14%2824%2912-2-1-5-22%2812%2916%2826%2911%286-9-7-18-8-19-9%2921-15%2825%2910-3-4-13%2823%2920-10%2Fh7-8%2C10-12H%2C1-6H2%2C%28H2%2C17%2C24%29%28H%2C18%2C19%29%28H%2C20%2C23%29%28H%2C21%2C25%29%2Ft10-%2C11-%2C12-%2Fm0%2Fs1, 443.068511962891, 0.115043468773365, 984.298828125, 96.3552627563477, 35.3213806152344, 24.802942276001, 10.0, 0.346119791269302, 6.03495788574219, 0.0753509253263474, 55.3046188354492, 0.29178249835968, 0.70821750164032, 6.0, 0.540288150310516, -0.883230805397034, 2.14378690719604, 197.711502075195, 479.887390136719, 0.65388023853302, -0.0881806313991547, 0.0540204048156738, -598.476196289062, 1452.62756347656, 133.969085693359, -59.7510986328125, 36.6041679382324, -405.526794433594, -40.4872779846191, 234.530364990234, 282.175872802734, 325.171142578125, 2051.10375976562
InChI%3D1S%2FC42H66O14%2Fc1-20-37%2849-6%2929%2843%2916-35%2851-20%2955-39-22%283%2953-36%2818-31%2839%2945%2956-38-21%282%2952-34%2817-30%2838%2944%2954-25-9-11-40%284%2924%2814-25%297-8-27-28%2840%2915-32%2846%2941%285%2926%2810-12-42%2827%2C41%2948%2923-13-33%2847%2950-19-23%2Fh13%2C20-22%2C24-32%2C34-39%2C43-46%2C48H%2C7-12%2C14-19H2%2C1-6H3%2Ft20-%2C21-%2C22-%2C24-%2C25%2B%2C26-%2C27%3F%2C28%2B%2C29%2B%2C30%3F%2C31%2B%2C32-%2C34%2B%2C35%2B%2C36%2B%2C37%3F%2C38%3F%2C39%3F%2C40%3F%2C41%3F%2C42%2B%2Fm1%2Fs1, 766.1689453125, 0.0699336230754852, 4399.33740234375, 101.071640014648, 88.4376602172852, 43.8456344604492, 14.0, 0.231095477938652, 0.0, 0.0511003546416759, 129.156341552734, 0.209092274308205, 0.790907740592957, 5.0, 0.239448562264442, -1.1713730096817, 4.43080902099609, 208.348373413086, 788.093872070312, 0.768904507160187, -0.0572732239961624, 0.0441592931747437, -1167.20556640625, 4415.04541015625, 207.607116699219, -57.0694580078125, 44.0021858215332, -1163.05285644531, -56.8664169311523, 230.273284912109, 579.745483398438, 785.289978027344, 5582.2509765625
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InChI%3D1S%2FC30H46NO7P%2Fc1-4-28%2833%2937-30%2822%282%293%2938-39%2836%2C18-12-11-15-23-13-7-5-8-14-23%2921-27%2832%2931-20-25%2819-26%2831%2929%2834%2935%2924-16-9-6-10-17-24%2Fh5%2C7-8%2C13-14%2C22%2C24-26%2C30H%2C4%2C6%2C9-12%2C15-21H2%2C1-3H3%2C%28H%2C34%2C35%29%2Ft25-%2C26%2B%2C30%3F%2C39%3F%2Fm1%2Fs1, 667.225830078125, 0.102529406547546, 1583.11010742188, 71.2606430053711, 67.4115219116211, 21.3225612640381, 8.0, 0.19867180287838, 2.62208914756775, 0.0857707113027573, 93.8164749145508, 0.291408538818359, 0.708591461181641, 1.0, 0.22657935321331, -0.939058482646942, 2.28342270851135, 242.64128112793, 590.008605957031, 0.801328182220459, -0.0548280477523804, 0.030754916369915, -781.906921386719, 1901.29150390625, 202.035232543945, -45.6525688171387, 25.6080760955811, -651.0546875, -38.0126037597656, 165.424057006836, 347.367309570312, 491.270568847656, 2683.19848632812
InChI%3D1S%2FC14H16N2O2%2Fc1-3-18-14%2817%2913-9-15-10-16%2813%2911%282%2912-7-5-4-6-8-12%2Fh4-11H%2C3H2%2C1-2H3, 485.026824951172, 0.209110677242279, 349.395965576172, 43.6405906677246, 24.098518371582, 15.0649662017822, 4.0, 0.10839007794857, 0.628199398517609, 0.200016975402832, 39.7794799804688, 0.240430608391762, 0.759569406509399, 1.0, 3.31496930122375, -0.373730421066284, 1.18069064617157, 130.791839599609, 413.198089599609, 0.891609907150269, -0.0293151121586561, 0.0509080477058887, -203.305587768555, 642.283874511719, 71.1494445800781, -15.9471254348755, 27.6934642791748, -110.59619140625, -8.67507553100586, 58.9631118774414, 282.406280517578, 224.775604248047, 845.589416503906
InChI%3D1S%2FC9H11NO2%2Fc1-2-12-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3, 362.686004638672, 0.284440249204636, 137.323913574219, 38.2538108825684, 14.2392768859863, 7.95685052871704, 3.0, 0.152731955051422, 1.54720222949982, 0.267242729663849, 25.8787231445312, 0.316930592060089, 0.683069407939911, 1.0, 1.89939963817596, -0.347716718912125, 0.7494215965271, 135.666976928711, 292.398284912109, 0.847268044948578, -0.0459412969648838, 0.0434231422841549, -148.845443725586, 320.801361083984, 58.0743179321289, -19.6658725738525, 18.5879383087158, -63.7155609130859, -8.4182767868042, 65.3792419433594, 156.731292724609, 125.165542602539, 469.646789550781
InChI%3D1S%2FC11H17N3O3S%2Fc1-2-3-8-13-11%2815%2914-18%2816%2C17%2910-6-4-9%2812%295-7-10%2Fh4-7H%2C2-3%2C8%2C12H2%2C1H3%2C%28H2%2C13%2C14%2C15%29, 569.398132324219, 0.189933240413666, 555.239196777344, 63.1983375549316, 26.3805198669434, 18.1141910552979, 6.0, 0.1903977394104, 3.46181321144104, 0.140396222472191, 39.3014793395996, 0.363725036382675, 0.636274933815002, 3.0, 0.310511708259583, -0.641682028770447, 1.12251329421997, 255.810012817383, 447.495971679688, 0.8096022605896, -0.0532379373908043, 0.0366210117936134, -451.298828125, 789.470336914062, 179.912704467773, -37.4425582885742, 25.7557773590088, -317.401184082031, -26.3335762023926, 133.907867431641, 191.685974121094, 314.726593017578, 1240.76916503906
InChI%3D1S%2FC20H28O2%2Fc1-3-20%2822%2911-9-18-17-6-4-13-12-14%2821%295-7-15%2813%2916%2817%298-10-19%2818%2C20%292%2Fh1%2C12%2C14-18%2C21-22H%2C4-11H2%2C2H3%2Ft14-%2C15%3F%2C16%2B%2C17%3F%2C18-%2C19%3F%2C20-%2Fm0%2Fs1, 549.269592285156, 0.252602130174637, 433.742218017578, 51.7834014892578, 30.6097965240479, 14.1990737915039, 2.0, 0.118103913962841, 7.9275918006897, 0.137754857540131, 55.4742050170898, 0.272825449705124, 0.727174520492554, 2.0, 1.36829137802124, -0.419509321451187, 1.11813795566559, 169.92333984375, 452.904693603516, 0.881896078586578, -0.0465387813746929, 0.0366035923361778, -261.282165527344, 696.407653808594, 105.833023071289, -28.9856586456299, 22.7977428436279, -162.733856201172, -18.0530815124512, 73.5584259033203, 282.981353759766, 282.081756591797, 957.689819335938
InChI%3D1S%2FC26H30Cl2F3NO%2Fc1-3-5-10-32%2811-6-4-2%2912-9-25%2833%2923-16-22-21%2814-18%2827%2915-24%2822%2928%2920-13-17%2826%2829%2C30%2931%297-8-19%2820%2923%2Fh7-8%2C13-16%2C25%2C33H%2C3-6%2C9-12H2%2C1-2H3, 838.454040527344, 0.188962608575821, 924.137817382812, 81.5436553955078, 39.2252082824707, 24.7211647033691, 2.0, 0.0726804062724113, 5.05317306518555, 0.203056126832962, 73.6967926025391, 0.449108779430389, 0.550891220569611, 1.0, 3.43558263778687, -0.921558320522308, 1.13041293621063, 406.070434570312, 498.098999023438, 0.927319586277008, -0.0599471256136894, 0.0302391294389963, -833.244873046875, 1022.08477783203, 367.156494140625, -54.2023582458496, 27.3412971496582, -753.39453125, -49.0081176757812, 65.7154006958008, 92.0285491943359, 450.365875244141, 1855.32958984375
InChI%3D1S%2FC12H13Cl2N3%2Fc1-2-8-17%2812-15-6-7-16-12%2911-9%2813%294-3-5-10%2811%2914%2Fh2-5H%2C1%2C6-8H2%2C%28H%2C15%2C16%29, 493.793090820312, 0.201120793819427, 217.218307495117, 41.9574317932129, 19.0116901397705, 9.93404674530029, 3.0, 0.039418388158083, 1.2439341545105, 0.119711697101593, 37.4483108520508, 0.367021471261978, 0.632978498935699, 1.0, 0.384006679058075, -0.476625710725784, 0.822005927562714, 188.669723510742, 325.386627197266, 0.960581600666046, -0.0440274886786938, 0.0375928059220314, -245.012466430664, 422.557373046875, 96.9868698120117, -22.6326103210449, 19.324821472168, -125.950218200684, -11.6344375610352, 20.2632732391357, 136.716903686523, 167.267059326172, 667.56982421875
InChI%3D1S%2FC20H27N5O3%2Fc1-4-24%2812-13-26%2910-11-25-16%2814-15-8-6-5-7-9-15%2921-18-17%2825%2919%2827%2923%283%2920%2828%2922%2818%292%2Fh5-9%2C26H%2C4%2C10-14H2%2C1-3H3, 563.762573242188, 0.152731314301491, 838.59619140625, 55.2825317382812, 44.3854179382324, 15.8986577987671, 8.0, 0.14393462240696, 4.11038541793823, 0.110329262912273, 63.7765846252441, 0.251218378543854, 0.748781621456146, 2.0, 0.478819489479065, -0.648739635944366, 1.93363380432129, 165.440078735352, 493.110809326172, 0.856065392494202, -0.0472866296768188, 0.0366590991616249, -427.228057861328, 1273.39624023438, 108.950706481934, -31.1406497955322, 24.141881942749, -281.351409912109, -20.5077018737793, 94.7882690429688, 327.670715332031, 324.738555908203, 1700.62426757812
InChI%3D1S%2FC19H27NO%2Fc1-13%282%297-9-20-10-8-19%284%2914%283%2918%2820%2911-15-5-6-16%2821%2912-17%2815%2919%2Fh5-7%2C12%2C14%2C18%2C21H%2C8-11H2%2C1-4H3%2Ft14-%2C18%2B%2C19%3F%2Fm0%2Fs1, 519.48193359375, 0.291671872138977, 318.95361328125, 39.1540374755859, 28.216968536377, 12.2973480224609, 1.0, 0.105814844369888, 11.5293989181519, 0.17626516520977, 51.3450317382812, 0.235148146748543, 0.764851868152618, 1.0, 3.86815190315247, -0.290539890527725, 0.945021152496338, 136.610656738281, 444.345031738281, 0.894185125827789, -0.030960351228714, 0.0364355593919754, -168.790802001953, 549.015380859375, 79.3647308349609, -17.9865913391113, 21.1674461364746, -98.0599746704102, -10.4494123458862, 61.4737358093262, 307.734375, 258.144775390625, 717.806213378906
InChI%3D1S%2FC15H10Cl2N2O2%2Fc16-8-5-6-12-10%287-8%2913%2819-15%2821%2914%2820%2918-12%299-3-1-2-4-11%289%2917%2Fh1-7%2C15%2C21H%2C%28H%2C18%2C20%29, 408.490844726562, 0.209580898284912, 312.721099853516, 84.1116714477539, 14.412070274353, 21.8876667022705, 4.0, 0.312246084213257, 4.28547334671021, 0.126002669334412, 41.2319297790527, 0.490623354911804, 0.509376645088196, 2.0, 6.58671379089355, -0.853823065757751, 0.886459052562714, 291.405334472656, 302.543823242188, 0.687753915786743, -0.0795701071619987, 0.0620441660284996, -507.127471923828, 526.511596679688, 173.079940795898, -47.2605972290039, 36.8510780334473, -301.207946777344, -28.0703907012939, 185.458282470703, 11.1384925842285, 179.69563293457, 1033.63903808594
InChI%3D1S%2FC19H22N2OS%2Fc1-14%2822%2915-9-10-19-17%2813-15%2921%2812-6-11-20%282%293%2916-7-4-5-8-18%2816%2923-19%2Fh4-5%2C7-10%2C13H%2C6%2C11-12H2%2C1-3H3, 591.625915527344, 0.233003035187721, 376.628601074219, 41.2372512817383, 31.2485542297363, 12.9924983978271, 3.0, 0.0712248980998993, 2.01071429252625, 0.120270021259785, 54.0114479064941, 0.300318986177444, 0.699681043624878, 0.0, 0.786724627017975, -0.398403137922287, 0.928196787834167, 191.301956176758, 445.693908691406, 0.928775131702423, -0.0327172204852104, 0.0320198610424995, -253.781158447266, 591.257507324219, 121.858551025391, -20.8407344818115, 20.3965187072754, -161.65754699707, -13.2754611968994, 45.3699645996094, 254.391967773438, 283.905181884766, 845.038696289062
InChI%3D1S%2FC29H55N5O18%2Fc30-3-11-23%2851-28-20%2843%2919%2842%2917%2840%2913%285-36%2947-28%2918%2841%2915%2834%2927%2845-11%2950-24-14%286-37%2948-29%2821%2824%2944%2952-25-16%2839%297%2831%291-8%2832%2922%2825%2949-26-9%2833%292-10%2838%2912%284-35%2946-26%2Fh7-29%2C35-44H%2C1-6%2C30-34H2%2Ft7%3F%2C8%3F%2C9-%2C10%2B%2C11%3F%2C12%2B%2C13%2B%2C14%3F%2C15%3F%2C16-%2C17%2B%2C18%2B%2C19-%2C20-%2C21-%2C22%2B%2C23%2B%2C24-%2C25%3F%2C26%3F%2C27%2B%2C28%3F%2C29%3F%2Fm1%2Fs1, 515.771728515625, 0.0475495718419552, 4681.041015625, 157.288757324219, 72.1543884277344, 58.3126983642578, 23.0, 0.418164521455765, 0.575517058372498, 0.0254684276878834, 107.649612426758, 0.279219120740891, 0.720780849456787, 15.0, 0.495804131031036, -2.30764865875244, 5.95700216293335, 247.515548706055, 638.940734863281, 0.581835448741913, -0.103227823972702, 0.0742076188325882, -2045.62963867188, 5280.6220703125, 219.411727905273, -91.506950378418, 65.7818069458008, -1813.361328125, -81.1169128417969, 370.6845703125, 391.425201416016, 566.39306640625, 7326.251953125
InChI%3D1S%2FC6H12O6%2Fc7-2-6%2811%295%2810%294%289%293%288%291-12-6%2Fh3-5%2C7-11H%2C1-2H2%2Ft3-%2C4-%2C5%3F%2C6-%2Fm1%2Fs1, 133.223785400391, 0.173220783472061, 182.208465576172, 77.9086380004883, 15.0344839096069, 10.1510105133057, 6.0, 0.627012014389038, 5.84576082229614, 0.0973155945539474, 23.3735160827637, 0.365892738103867, 0.634107291698456, 5.0, 0.0, -0.824110925197601, 1.42821848392487, 130.689514160156, 226.490341186523, 0.37298795580864, -0.138554155826569, 0.0795674398541451, -294.355834960938, 510.130859375, 46.6796607971191, -49.4887542724609, 28.419885635376, -105.137969970703, -17.6763858795166, 223.956069946289, 95.8008346557617, 80.8977890014648, 804.486694335938
InChI%3D1S%2FC18H37N5O8%2Fc19-4-6-1-2-7%2820%2917%2828-6%2930-15-8%2821%293-9%2822%2916%2814%2815%2927%2931-18-13%2826%2911%2823%2912%2825%2910%285-24%2929-18%2Fh6-18%2C24-27H%2C1-5%2C19-23H2%2Ft6-%2C7%3F%2C8-%2C9%2B%2C10%2B%2C11-%2C12%2B%2C13%2B%2C14-%2C15%3F%2C16-%2C17%2B%2C18%3F%2Fm0%2Fs1, 493.124053955078, 0.0850333273410797, 1752.25207519531, 113.650779724121, 44.8126602172852, 32.6442451477051, 13.0, 0.317852854728699, 1.80897438526154, 0.0455348156392574, 68.2673416137695, 0.274463206529617, 0.725536823272705, 9.0, 0.024175763130188, -1.26842558383942, 3.35305213928223, 198.409408569336, 524.490417480469, 0.682147145271301, -0.0947481468319893, 0.0624669641256332, -916.944641113281, 2423.9208984375, 143.430130004883, -68.4934158325195, 45.157356262207, -662.859130859375, -49.5138816833496, 229.775787353516, 326.081024169922, 379.154052734375, 3340.86547851562
InChI%3D1S%2FC9H13N%2Fc1-8%2810%297-9-5-3-2-4-6-9%2Fh2-6%2C8H%2C7%2C10H2%2C1H3%2Ft8-%2Fm0%2Fs1, 337.962677001953, 0.443858057260513, 70.8882064819336, 23.77170753479, 13.5516910552979, 5.31414747238159, 1.0, 0.0424737744033337, 6.65400362014771, 0.160715565085411, 25.6083087921143, 0.228071749210358, 0.771928250789642, 1.0, 3.70112729072571, -0.16812501847744, 0.56903350353241, 80.4988250732422, 272.455139160156, 0.957526206970215, -0.0246930252760649, 0.0426577031612396, -59.3403968811035, 200.842620849609, 28.4123821258545, -8.71550178527832, 15.0562057495117, -20.944429397583, -3.07617092132568, 14.9912872314453, 191.956314086914, 96.1641235351562, 260.183013916016
InChI%3D1S%2FC12H18N2O3S%2Fc1-3-4-9-13-12%2815%2914-18%2816%2C17%2911-7-5-10%282%296-8-11%2Fh5-8H%2C3-4%2C9H2%2C1-2H3%2C%28H2%2C13%2C14%2C15%29, 599.241394042969, 0.211494788527489, 519.437866210938, 55.0704803466797, 28.1337261199951, 14.6261367797852, 5.0, 0.16677688062191, 4.82452821731567, 0.156333401799202, 40.6282730102539, 0.366123557090759, 0.633876442909241, 2.0, 0.251461565494537, -0.580063700675964, 1.00427496433258, 263.310516357422, 455.874298095703, 0.833223104476929, -0.0482954829931259, 0.0282779969274998, -417.173004150391, 722.259216308594, 189.368911743164, -34.7333755493164, 20.3371047973633, -300.024475097656, -24.97971534729, 119.943397521973, 192.563781738281, 327.857849121094, 1139.43225097656
InChI%3D1S%2FC18H16O3%2Fc1-2-13%2812-8-4-3-5-9-12%2916-17%2819%2914-10-6-7-11-15%2814%2921-18%2816%2920%2Fh3-11%2C13%2C19H%2C2H2%2C1H3, 497.149810791016, 0.242530301213264, 362.421508789062, 53.1701393127441, 22.5517253875732, 13.4109172821045, 2.0, 0.162283942103386, 3.50874972343445, 0.171220436692238, 46.0882720947266, 0.354901671409607, 0.645098328590393, 1.0, 1.03385317325592, -0.566128790378571, 1.02904200553894, 210.619445800781, 382.839172363281, 0.837716042995453, -0.0515153743326664, 0.0380783081054688, -335.973999023438, 610.69384765625, 124.993927001953, -30.5722427368164, 22.5978984832764, -199.386657714844, -18.1433601379395, 96.3087997436523, 172.219711303711, 227.199188232422, 946.667846679688
InChI%3D1S%2FC11H15NO%2Fc1-9-11%2813-8-7-12-9%2910-5-3-2-4-6-10%2Fh2-6%2C9%2C11-12H%2C7-8H2%2C1H3, 389.055450439453, 0.355322062969208, 140.976425170898, 29.3408584594727, 18.9741058349609, 7.41323566436768, 2.0, 0.0553907379508018, 4.7155327796936, 0.117697410285473, 31.26389503479, 0.201688677072525, 0.798311293125153, 1.0, 2.2443962097168, -0.209960252046585, 0.831051349639893, 83.0693511962891, 328.799835205078, 0.94460928440094, -0.027537515386939, 0.0437007807195187, -86.4761581420898, 342.284454345703, 34.2137069702148, -11.341854095459, 17.9990062713623, -35.6168670654297, -4.6713604927063, 22.8137378692627, 245.730484008789, 135.42253112793, 428.760620117188
InChI%3D1S%2FC12H22O11%2Fc13-1-3-5%2815%296%2816%299%2819%2912%2822-3%2923-10-4%282-14%2921-11%2820%298%2818%297%2810%2917%2Fh3-20H%2C1-2H2%2Ft3-%2C4-%2C5%2B%2C6%2B%2C7-%2C8-%2C9-%2C10%3F%2C11-%2C12%3F%2Fm1%2Fs1, 233.179672241211, 0.0957586318254471, 901.650024414062, 124.993469238281, 29.7985534667969, 26.9767513275146, 11.0, 0.600077450275421, 3.3461480140686, 0.051907692104578, 44.6114463806152, 0.353725522756577, 0.646274447441101, 8.0, 1.72475326061249, -1.45163631439209, 2.65221309661865, 206.243942260742, 376.818145751953, 0.399922549724579, -0.135021820664406, 0.0793524011969566, -846.394104003906, 1546.40490722656, 120.253021240234, -78.7260971069336, 46.2673721313477, -493.500274658203, -45.9022026062012, 349.882385253906, 170.574203491211, 219.708358764648, 2392.79907226562
InChI%3D1S%2FC18H19N3O6S%2Fc1-9%2822%2927-7-11-8-28-17-13%2816%2824%2921%2817%2914%2811%2918%2825%2926%2920-15%2823%2912%2819%2910-5-3-2-4-6-10%2Fh2-6%2C12-13%2C17H%2C7-8%2C19H2%2C1H3%2C%28H%2C20%2C23%29%28H%2C25%2C26%29%2Ft12-%2C13-%2C17-%2Fm1%2Fs1, , , , , 30.4809322357178, , 9.0, , , , 55.3610687255859, , , 3.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC19H12O6%2Fc20-16-10-5-1-3-7-14%2810%2924-18%2822%2912%2816%299-13-17%2821%2911-6-2-4-8-15%2811%2925-19%2813%2923%2Fh1-8%2C20-21H%2C9H2, 400.310272216797, 0.168771281838417, 507.51025390625, 97.2526550292969, 23.2393112182617, 21.1812610626221, 4.0, 0.389269322156906, 6.61362600326538, 0.118887647986412, 48.9206886291504, 0.484710186719894, 0.515289843082428, 2.0, 3.28271579742432, -1.11117231845856, 1.1812744140625, 317.708740234375, 337.752502441406, 0.610730648040771, -0.099071629345417, 0.0493012331426144, -728.330322265625, 774.279602050781, 208.245758056641, -64.9376068115234, 32.3150482177734, -477.392303466797, -42.5640869140625, 255.150955200195, 20.0437622070312, 221.383666992188, 1502.60998535156
InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3, 338.500274658203, 0.492011576890945, 103.693992614746, 21.6882972717285, 21.8641395568848, 5.03120088577271, 1.0, 0.109179183840752, 9.13577938079834, 0.263627767562866, 31.7378597259521, 0.099019467830658, 0.900980532169342, 1.0, 6.04193782806396, -0.0789262503385544, 0.718151867389679, 37.6261024475098, 342.360809326172, 0.890820801258087, -0.0222319196909666, 0.0348445102572441, -29.9909439086914, 272.888336181641, 14.2974271774292, -8.44783878326416, 13.2404584884644, -11.3961668014526, -3.2100682258606, 41.4866600036621, 304.734710693359, 130.092636108398, 302.879272460938
InChI%3D1S%2FC9H18N2O4%2Fc1-3-4-9%282%2C5-14-7%2810%2912%296-15-8%2811%2913%2Fh3-6H2%2C1-2H3%2C%28H2%2C10%2C12%29%28H2%2C11%2C13%29, 300.002258300781, 0.16273058950901, 358.109954833984, 75.5004348754883, 23.5097255706787, 16.0706367492676, 6.0, 0.427259892225266, 5.98298788070679, 0.137528508901596, 33.2502746582031, 0.348205357789993, 0.651794612407684, 4.0, 0.722289383411407, -0.697279930114746, 1.30521631240845, 182.390579223633, 341.411163330078, 0.572740077972412, -0.0855661034584045, 0.0585732311010361, -365.236450195312, 683.674621582031, 95.536506652832, -44.8196754455566, 30.6807613372803, -191.311492919922, -23.4766254425049, 223.79948425293, 159.020599365234, 178.831771850586, 1048.9111328125
InChI%3D1S%2FC22H29NO2%2Fc1-5-21%2824%2925-22%2818%282%2917-23%283%294%2C20-14-10-7-11-15-20%2916-19-12-8-6-9-13-19%2Fh6-15%2C18H%2C5%2C16-17H2%2C1-4H3%2Ft18-%2C22%2B%2Fm0%2Fs1, 664.369384765625, 0.18382129073143, 610.657897949219, 41.8497695922852, 36.5570030212402, 15.9580793380737, 3.0, 0.0590366683900356, 0.514328479766846, 0.156136572360992, 60.7609977722168, 0.270118981599808, 0.729881048202515, 0.0, 0.112936548888683, -0.453343242406845, 1.22496628761292, 190.718139648438, 515.334228515625, 0.940963327884674, -0.0272613428533077, 0.0320115573704243, -320.084075927734, 864.890380859375, 134.656997680664, -19.2479362487793, 22.6018352508545, -225.996124267578, -13.5900506973267, 41.6829795837402, 324.616088867188, 363.852935791016, 1184.97448730469
InChI%3D1S%2FC9H9Cl2N3%2Fc10-6-2-1-3-7%2811%298%286%2914-9-12-4-5-13-9%2Fh1-3H%2C4-5H2%2C%28H2%2C12%2C13%2C14%29, 449.418579101562, 0.229522541165352, 133.500198364258, 42.9211349487305, 13.3188629150391, 7.6218113899231, 3.0, 0.0642089694738388, 2.42683887481689, 0.133794039487839, 29.5011367797852, 0.491734057664871, 0.508265912532806, 2.0, 0.201966837048531, -0.559985637664795, 0.578812122344971, 236.157867431641, 244.097396850586, 0.935791015625, -0.0563258789479733, 0.033045619726181, -268.936065673828, 277.977569580078, 113.416061401367, -27.0508003234863, 15.8703336715698, -129.157958984375, -12.9912891387939, 30.8366947174072, 7.93952465057373, 117.229057312012, 546.913635253906
InChI%3D1S%2FC14H18N2O%2Fc1-10%282%2913-11%283%2915%284%2916%2814%2813%2917%2912-8-6-5-7-9-12%2Fh5-10H%2C1-4H3, 476.36474609375, 0.246898755431175, 221.713638305664, 28.2441425323486, 25.4621391296387, 7.86813545227051, 3.0, 0.0584241412580013, 6.47591590881348, 0.200375899672508, 40.9778594970703, 0.231299728155136, 0.768700242042542, 0.0, 0.560838103294373, -0.260640531778336, 0.866211295127869, 117.019821166992, 388.903015136719, 0.941575884819031, -0.025087021291256, 0.0307399574667215, -131.863998413086, 438.236053466797, 59.2029991149902, -12.6920967102051, 15.5520458221436, -66.713005065918, -6.42122173309326, 29.5581073760986, 271.883209228516, 196.754928588867, 570.100036621094
InChI%3D1S%2FC13H14ClNO2%2Fc1-9%2813%2816%2917%2910-4-5-12%2811%2814%298-10%2915-6-2-3-7-15%2Fh2-5%2C8-9H%2C6-7H2%2C1H3%2C%28H%2C16%2C17%29, 425.276336669922, 0.245682120323181, 246.327026367188, 54.8574867248535, 18.6628971099854, 12.9088764190674, 3.0, 0.212320938706398, 5.4014892578125, 0.197488158941269, 37.0991020202637, 0.372896701097488, 0.627103328704834, 1.0, 1.63342368602753, -0.502478718757629, 0.84502238035202, 201.330917358398, 338.579772949219, 0.787679076194763, -0.0573209710419178, 0.0442837700247765, -271.293609619141, 456.236633300781, 108.700714111328, -30.9482040405273, 23.9092807769775, -146.474334716797, -16.7092666625977, 114.634346008301, 137.248870849609, 182.802841186523, 727.5302734375
InChI%3D1S%2FC20H26N4O%2Fc1-4-24%285-2%2920%2825%2922-14-10-16-15-7-6-8-17-19%2815%2913%2811-21-17%299-18%2816%2923%283%2912-14%2Fh6-8%2C10-11%2C14%2C18%2C21H%2C4-5%2C9%2C12H2%2C1-3H3%2C%28H%2C22%2C25%29%2Ft14-%2C18%2B%2Fm0%2Fs1, 569.589965820312, 0.197124898433685, 555.80810546875, 50.5892944335938, 31.08376121521, 15.7179727554321, 4.0, 0.131666257977486, 0.278678745031357, 0.124896563589573, 55.7382392883301, 0.268319636583328, 0.731680393218994, 2.0, 1.0278240442276, -0.473701298236847, 1.29173529148102, 176.006271362305, 479.951202392578, 0.868333756923676, -0.0405932068824768, 0.0365296229720116, -310.727905273438, 847.323425292969, 115.452621459961, -26.6274166107178, 23.961877822876, -203.824279785156, -17.4664516448975, 86.3674621582031, 303.944915771484, 314.827545166016, 1158.05126953125
InChI%3D1S%2FC23H36N2O2%2Fc1-21%282%2C3%2925-20%2827%2917-8-7-15-14-6-9-18-23%285%2C13-11-19%2826%2924-18%2916%2814%2910-12-22%2815%2C17%294%2Fh11%2C13-18H%2C6-10%2C12H2%2C1-5H3%2C%28H%2C24%2C26%29%28H%2C25%2C27%29%2Ft14%3F%2C15%3F%2C16-%2C17%2B%2C18%2B%2C22-%2C23%2B%2Fm0%2Fs1, 577.556884765625, 0.182485312223434, 762.328918457031, 54.7110633850098, 41.9954528808594, 21.7063732147217, 4.0, 0.183000430464745, 2.5776994228363, 0.11506749689579, 68.2885513305664, 0.200123175978661, 0.799876809120178, 2.0, 4.71941041946411, -0.381654888391495, 1.52544486522675, 141.471954345703, 565.452392578125, 0.816999554634094, -0.0339579358696938, 0.0434351600706577, -269.801116943359, 1078.37414550781, 100.009963989258, -24.0056896209717, 30.7053718566895, -190.728973388672, -16.9702072143555, 129.367462158203, 423.980438232422, 399.732055664062, 1348.17517089844
InChI%3D1S%2FC27H29NO11%2Fc1-10-22%2831%2913%2828%296-17%2838-10%2939-15-8-27%2836%2C16%2830%299-29%297-12-19%2815%2926%2835%2921-20%2824%2812%2933%2923%2832%2911-4-3-5-14%2837-2%2918%2811%2925%2821%2934%2Fh3-5%2C10%2C13%2C15%2C17%2C22%2C29%2C31%2C33%2C35-36H%2C6-9%2C28H2%2C1-2H3%2Ft10-%2C13-%2C15-%2C17-%2C22%2B%2C27-%2Fm0%2Fs1, 525.780456542969, 0.0905436277389526, 1853.18676757812, 116.823883056641, 39.6650047302246, 33.4372596740723, 9.0, 0.339567095041275, 1.48010468482971, 0.0507988333702087, 76.7789993286133, 0.318128436803818, 0.681871592998505, 6.0, 0.222507297992706, -1.36416709423065, 2.92393469810486, 253.266784667969, 542.84814453125, 0.660432875156403, -0.0939856022596359, 0.0527568869292736, -1086.03381347656, 2327.7880859375, 201.629470825195, -74.8233413696289, 42.000545501709, -864.607666015625, -59.5679779052734, 270.334442138672, 289.581329345703, 432.169494628906, 3413.82177734375
InChI%3D1S%2FC13H10N2O4%2Fc16-10-6-5-9%2811%2817%2914-10%2915-12%2818%297-3-1-2-4-8%287%2913%2815%2919%2Fh1-4%2C9H%2C5-6H2%2C%28H%2C14%2C16%2C17%29, 289.817779541016, 0.191781237721443, 206.951934814453, 77.3724594116211, 14.9196557998657, 12.2593612670898, 6.0, 0.406368792057037, 7.35146427154541, 0.150342583656311, 33.6223449707031, 0.516809284687042, 0.48319074511528, 1.0, 0.453894883394241, -0.928676664829254, 0.868266105651855, 252.312393188477, 235.899444580078, 0.593631207942963, -0.107047222554684, 0.0514341071248055, -453.390960693359, 423.897796630859, 123.181900024414, -52.2617225646973, 25.1107406616211, -221.350830078125, -25.5147914886475, 198.394058227539, -16.412956237793, 115.168899536133, 877.288757324219
InChI%3D1S%2FC20H28N2O5%2Fc1-3-27-20%2826%2916%2812-11-15-8-5-4-6-9-15%2921-14%282%2918%2823%2922-13-7-10-17%2822%2919%2824%2925%2Fh4-6%2C8-9%2C14%2C16-17%2C21H%2C3%2C7%2C10-13H2%2C1-2H3%2C%28H%2C24%2C25%29%2Ft14-%2C16-%2C17-%2Fm0%2Fs1, 519.059204101562, 0.13085001707077, 779.671264648438, 58.7742881774902, 38.039794921875, 15.2916965484619, 7.0, 0.212558805942535, 1.91912698745728, 0.11040573567152, 60.0802040100098, 0.289132356643677, 0.710867643356323, 2.0, 0.1874940097332, -0.729830503463745, 1.79437839984894, 190.587951660156, 468.584014892578, 0.787441194057465, -0.0539706610143185, 0.0351931527256966, -481.083831787109, 1182.80395507812, 125.630241394043, -35.5759468078613, 23.1983413696289, -317.116973876953, -23.4506683349609, 140.112808227539, 277.996063232422, 308.877471923828, 1663.88781738281
InChI%3D1S%2FC8H18NO2.ClH%2Fc1-7%2811-8%282%2910%296-9%283%2C4%295%3B%2Fh7H%2C6H2%2C1-5H3%3B1H%2Fq%2B1%3B%2Fp-1, , , , , 25.1917266845703, , 2.0, , , , 30.9662742614746, , , 0.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC17H14Cl2N2O2%2Fc18-11-5-6-15-13%287-11%2917%2812-3-1-2-4-14%2812%2919%299-23-10-21%2817%298-16%2822%2920-15%2Fh1-7H%2C8-10H2%2C%28H%2C20%2C22%29, 567.945190429688, 0.205418273806572, 515.510986328125, 81.9069747924805, 21.360897064209, 24.0701904296875, 4.0, 0.179593861103058, 7.97950839996338, 0.124135985970497, 47.4191017150879, 0.390738248825073, 0.609261751174927, 1.0, 4.2867283821106, -0.689866185188293, 1.07567942142487, 270.497619628906, 421.775604248047, 0.820406138896942, -0.0680904388427734, 0.0502255223691463, -477.575897216797, 744.6640625, 187.258255004883, -47.1371879577637, 34.7697830200195, -330.613006591797, -32.6318130493164, 124.328025817871, 151.277984619141, 291.983947753906, 1222.23999023438
InChI%3D1S%2FC8H11N5O3%2Fc9-8-11-6-5%287%2815%2912-8%2910-3-13%286%294-16-2-1-14%2Fh3%2C14H%2C1-2%2C4H2%2C%28H3%2C9%2C11%2C12%2C15%29, 282.009429931641, 0.161368295550346, 308.285675048828, 66.9559478759766, 24.4605197906494, 12.2469682693481, 8.0, 0.323622435331345, 4.91268157958984, 0.0869385823607445, 33.3214797973633, 0.272527575492859, 0.727472424507141, 6.0, 1.66746604442596, -0.664352238178253, 1.77339112758636, 113.627861022949, 303.312957763672, 0.676377594470978, -0.0901388078927994, 0.0704498067498207, -276.995574951172, 739.399108886719, 47.3760948181152, -37.5825462341309, 29.3733978271484, -115.490760803223, -15.6696977615356, 134.931396484375, 189.685089111328, 126.46354675293, 1016.39471435547
InChI%3D1S%2FC5H10O5%2Fc6-2-1-10-5%289%294%288%293%282%297%2Fh2-9H%2C1H2%2Ft2%3F%2C3-%2C4%2B%2C5%3F%2Fm0%2Fs1, 126.421157836914, 0.207053750753403, 120.532997131348, 69.9299240112305, 12.8480701446533, 8.03142642974854, 5.0, 0.60553240776062, 4.79398107528687, 0.11385640501976, 19.4779300689697, 0.372774511575699, 0.627225518226624, 4.0, 3.16353368759155, -0.697447538375854, 1.17351615428925, 119.46883392334, 201.016708374023, 0.39446759223938, -0.140005499124527, 0.0781944319605827, -223.521850585938, 376.094940185547, 38.2880363464355, -44.8697395324707, 25.0601844787598, -71.6355209350586, -14.3801031112671, 194.064376831055, 81.5478668212891, 64.4229507446289, 599.616821289062
InChI%3D1S%2FC26H28ClNO%2Fc1-28%282%2919-20-29-24-15-13-23%2814-16-24%2926%2822-11-7-4-8-12-22%2925%2817-18-27%2921-9-5-3-6-10-21%2Fh3-16H%2C17-20H2%2C1-2H3, 821.90380859375, 0.201944902539253, 769.715698242188, 58.746467590332, 34.9257965087891, 24.4644470214844, 1.0, 0.0235548857599497, 2.40398550033569, 0.0443768836557865, 68.51220703125, 0.362471222877502, 0.637528777122498, 0.0, 0.34192031621933, -0.617671847343445, 1.08638572692871, 305.103149414062, 536.627502441406, 0.976445138454437, -0.0352630726993084, 0.0345294065773487, -519.913330078125, 914.444152832031, 256.814666748047, -29.6820087432861, 29.0644588470459, -437.626983642578, -24.9842567443848, 19.8268699645996, 231.524368286133, 451.695831298828, 1434.357421875
InChI%3D1S%2FC25H32ClN5O2%2Fc1-2-24-27-31%2825%2832%2930%2824%2918-19-33-23-10-4-3-5-11-23%2913-7-12-28-14-16-29%2817-15-28%2922-9-6-8-21%2826%2920-22%2Fh3-6%2C8-11%2C20H%2C2%2C7%2C12-19H2%2C1H3, 731.059143066406, 0.141721278429031, 1041.00109863281, 55.5722427368164, 47.7230377197266, 21.672435760498, 6.0, 0.0659976378083229, 0.79914003610611, 0.120445601642132, 75.954963684082, 0.300188392400742, 0.699811577796936, 1.0, 0.564389884471893, -0.728878021240234, 1.69919061660767, 234.962432861328, 547.754150390625, 0.934002339839935, -0.0356240123510361, 0.03537517786026, -570.504943847656, 1329.98474121094, 183.908996582031, -27.8835048675537, 27.6887397766113, -446.543701171875, -21.8248805999756, 51.6574440002441, 312.791717529297, 428.736267089844, 1900.48962402344
InChI%3D1S%2FC4H6N4O12%2Fc9-5%2810%2917-1-3%2819-7%2813%2914%294%2820-8%2815%2916%292-18-6%2811%2912%2Fh3-4H%2C1-2H2%2Ft3-%2C4%2B, 503.783905029297, 0.125626280903816, 110.341331481934, 62.3211555480957, 13.9672422409058, 8.22470951080322, 0.0, 0.0686541721224785, 2.54731798171997, 0.107782624661922, 25.0647583007812, 0.764725387096405, 0.235274642705917, 0.0, 0.114280566573143, -1.225750207901, 0.377113074064255, 413.655517578125, 127.264839172363, 0.931345820426941, -0.0871036350727081, 0.0281095542013645, -663.033203125, 203.988143920898, 223.754684448242, -47.1161270141602, 15.2050294876099, -358.648162841797, -25.4860725402832, 37.1364402770996, -286.390655517578, 68.8401412963867, 867.021362304688
InChI%3D1S%2FC18H17ClN2O2%2Fc1-12-10-21-11-17%2822%2920-16-8-7-14%2819%299-15%2816%2918%2821%2C23-12%2913-5-3-2-4-6-13%2Fh2-9%2C12H%2C10-11H2%2C1H3%2C%28H%2C20%2C22%29%2Ft12-%2C18%2B%2Fm1%2Fs1, 490.3310546875, 0.199914038181305, 361.860931396484, 55.4615631103516, 24.2205181121826, 14.8893346786499, 4.0, 0.150867253541946, 6.67257642745972, 0.126262441277504, 48.9994812011719, 0.374810546636581, 0.625189483165741, 1.0, 4.54451036453247, -0.650600254535675, 1.0852108001709, 216.434051513672, 361.015167236328, 0.849132716655731, -0.0513930879533291, 0.044652696698904, -375.688598632812, 626.654113769531, 124.979675292969, -29.6768989562988, 25.7846641540527, -216.941101074219, -17.1369018554688, 87.1181793212891, 144.581115722656, 208.467926025391, 1002.34271240234
InChI%3D1S%2FC12H17N3O4S%2Fc1-6%2816%299-7-4-8%2820-3-2-14-5-13%2910%2812%2818%2919%2915%287%2911%289%2917%2Fh5-7%2C9%2C16H%2C2-4H2%2C1H3%2C%28H2%2C13%2C14%29%28H%2C18%2C19%29%2Ft6-%2C7-%2C9-%2Fm1%2Fs1, 327.183746337891, 0.177814871072769, 353.134674072266, 71.5705871582031, 25.4205188751221, 11.5833368301392, 7.0, 0.352970957756042, 4.75506401062012, 0.137424394488335, 41.8634796142578, 0.373421162366867, 0.626578867435455, 4.0, 0.674202680587769, -0.823052704334259, 1.38103425502777, 188.828201293945, 316.842681884766, 0.647029042243958, -0.0962359383702278, 0.0452999584376812, -416.193817138672, 698.348815917969, 95.4849243164062, -48.6637153625488, 22.9068698883057, -210.457092285156, -24.6078224182129, 178.48713684082, 128.014465332031, 160.218109130859, 1114.54260253906
InChI%3D1S%2FC20H24N2%2Fc1-15%2819-10-6-7-12-21-19%2920-17%2811-13-22%282%293%2914-16-8-4-5-9-18%2816%2920%2Fh4-10%2C12%2C15H%2C11%2C13-14H2%2C1-3H3, 568.98974609375, 0.258179157972336, 304.936492919922, 31.2454700469971, 29.5369682312012, 12.2635364532471, 2.0, 0.0270448047667742, 2.13672518730164, 0.0698446482419968, 53.4030303955078, 0.253980547189713, 0.74601948261261, 0.0, 1.93292844295502, -0.30355441570282, 0.891633212566376, 148.529266357422, 436.276397705078, 0.972955167293549, -0.0175702720880508, 0.0358585380017757, -177.52033996582, 521.43212890625, 86.8607559204102, -10.2751951217651, 20.9702758789062, -103.814903259277, -6.00899219512939, 15.8159551620483, 287.747131347656, 255.136917114258, 698.952514648438
InChI%3D1S%2FC24H32O6%2Fc1-13-9-16-17-6-8-24%2829%2C20%2828%2912-30-14%282%2925%2923%2817%2C4%2911-19%2827%2921%2816%2922%283%297-5-15%2826%2910-18%2813%2922%2Fh5%2C7%2C10%2C13%2C16-17%2C19%2C21%2C27%2C29H%2C6%2C8-9%2C11-12H2%2C1-4H3%2Ft13-%2C16%3F%2C17-%2C19-%2C21%2B%2C22%3F%2C23%3F%2C24-%2Fm0%2Fs1, 512.525939941406, 0.159623339772224, 837.520385742188, 75.7180023193359, 39.7726249694824, 20.614953994751, 6.0, 0.262571007013321, 0.540961086750031, 0.105092354118824, 68.3893737792969, 0.294793397188187, 0.705206632614136, 2.0, 0.535412073135376, -0.724778771400452, 1.73382031917572, 204.886520385742, 490.130828857422, 0.737428963184357, -0.0662673190236092, 0.0426767244935036, -503.733825683594, 1205.03527832031, 142.399688720703, -46.0569343566895, 29.6610641479492, -350.103729248047, -32.010368347168, 182.491409301758, 285.244323730469, 340.649444580078, 1708.76904296875
InChI%3D1S%2FC23H29ClFN3O4%2Fc1-30-21-13-19%2826%2918%2824%2912-17%2821%2923%2829%2927-20-8-10-28%2814-22%2820%2931-2%299-3-11-32-16-6-4-15%2825%295-7-16%2Fh4-7%2C12-13%2C20%2C22H%2C3%2C8-11%2C14%2C26H2%2C1-2H3%2C%28H%2C27%2C29%29, 751.148315429688, 0.135872513055801, 1505.35522460938, 90.1961288452148, 41.7140045166016, 34.6941833496094, 5.0, 0.167714864015579, 1.83027100563049, 0.0790636613965034, 69.0619964599609, 0.334203600883484, 0.665796399116516, 2.0, 0.376045763492584, -0.927687168121338, 1.84812724590302, 301.623168945312, 600.890014648438, 0.832285165786743, -0.0573447421193123, 0.0425941124558449, -837.249877929688, 1667.95922851562, 272.218872070312, -51.7543869018555, 38.4417457580566, -755.629089355469, -46.7090148925781, 151.364868164062, 299.266876220703, 542.311218261719, 2505.208984375
InChI%3D1S%2FC15H14F3N3O4S2%2Fc16-15%2817%2C18%2910-7-11-13%288-12%2810%2926%2819%2C22%2923%2927%2824%2C25%2921-14%2820-11%296-9-4-2-1-3-5-9%2Fh1-5%2C7-8%2C14%2C20-21H%2C6H2%2C%28H2%2C19%2C22%2C23%29, 464.116729736328, 0.112154215574265, 498.758209228516, 94.8516464233398, 32.5258979797363, 20.3810024261475, 7.0, 0.328694105148315, 0.848926067352295, 0.17339588701725, 49.7141036987305, 0.56710684299469, 0.43289315700531, 3.0, 0.0981552004814148, -1.36697518825531, 1.04346168041229, 392.077270507812, 299.286773681641, 0.671305894851685, -0.094555452466011, 0.0426394864916801, -945.077453613281, 721.411865234375, 271.068115234375, -65.3722381591797, 29.4794082641602, -653.392578125, -45.1960144042969, 227.247299194336, -92.7904968261719, 206.916107177734, 1666.4892578125
InChI%3D1S%2FC14H10O5%2Fc15-11-7-3-1-5-9%2811%2914%2818%2919-12-8-4-2-6-10%2812%2913%2816%2917%2Fh1-8%2C15H%2C%28H%2C16%2C17%29, 341.289215087891, 0.191775888204575, 293.865295410156, 80.95068359375, 14.7640695571899, 16.5363178253174, 3.0, 0.376917779445648, 6.6357946395874, 0.160451963543892, 35.317928314209, 0.477610170841217, 0.522389829158783, 2.0, 0.726623713970184, -0.895514845848083, 0.979476273059845, 261.607849121094, 286.135589599609, 0.623082220554352, -0.0926725640892982, 0.0551168546080589, -490.512390136719, 536.501708984375, 143.293991088867, -50.7607879638672, 30.1898956298828, -268.674957275391, -27.8038902282715, 206.454238891602, 24.5277557373047, 156.728897094727, 1027.01403808594
InChI%3D1S%2FC10H15N%2Fc1-10%282%2C11%298-9-6-4-3-5-7-9%2Fh3-7H%2C8%2C11H2%2C1-2H3, 347.670349121094, 0.417733073234558, 80.0966415405273, 23.7975444793701, 15.7381048202515, 5.44470691680908, 1.0, 0.0432017259299755, 6.55763483047485, 0.152710124850273, 28.7018947601318, 0.220364555716515, 0.779635429382324, 1.0, 2.91206097602844, -0.171462818980217, 0.60662430524826, 80.0735321044922, 283.294952392578, 0.956798255443573, -0.0242551658302546, 0.0412363260984421, -62.3041877746582, 220.428146362305, 29.0961990356445, -8.81356334686279, 14.9839820861816, -22.6393775939941, -3.20257115364075, 15.698145866394, 203.221420288086, 102.940460205078, 282.732330322266
InChI%3D1S%2FC6H11IO3%2Fc7-2-1-6-9-4-5%283-8%2910-6%2Fh5-6%2C8H%2C1-4H2, 316.177398681641, 0.335533618927002, 123.082168579102, 51.1759910583496, 19.4472770690918, 8.26010322570801, 3.0, 0.23678033053875, 12.3458557128906, 0.179166793823242, 25.6507225036621, 0.387670487165451, 0.612329483032227, 1.0, 6.70630359649658, -0.454056769609451, 0.717187285423279, 160.59944152832, 253.66845703125, 0.763219654560089, -0.0754027813673019, 0.0481307841837406, -188.101135253906, 297.107666015625, 66.5311965942383, -31.2369518280029, 19.939037322998, -77.9242630004883, -12.940465927124, 98.0904846191406, 93.0690078735352, 105.086700439453, 485.208801269531
InChI%3D1S%2FC10H13FN5O7P%2Fc11-10-14-7%2812%294-8%2815-10%2916%282-13-4%299-6%2818%295%2817%293%2823-9%291-22-24%2819%2C20%2921%2Fh2-3%2C5-6%2C9%2C17-18H%2C1H2%2C%28H2%2C12%2C14%2C15%29%28H2%2C19%2C20%2C21%29%2Ft3%3F%2C5-%2C6%2B%2C9%3F%2Fm1%2Fs1, 323.470977783203, 0.109576612710953, 863.694213867188, 139.302200317383, 34.4911041259766, 44.1363830566406, 12.0, 0.513814270496368, 2.20627665519714, 0.127023905515671, 42.9028968811035, 0.447833985090256, 0.552166044712067, 6.0, 4.40844631195068, -1.58249056339264, 1.95116400718689, 297.954650878906, 367.369232177734, 0.486185729503632, -0.109666906297207, 0.0997081100940704, -1052.86877441406, 1298.15600585938, 198.236343383789, -72.9640121459961, 66.3381881713867, -700.498718261719, -48.5447006225586, 341.852905273438, 69.4146041870117, 244.419540405273, 2351.02465820312
InChI%3D1S%2FC14H19NO5%2Fc1-17-11-8-10%289-12%2818-2%2913%2811%2919-3%2914%2816%2915-4-6-20-7-5-15%2Fh8-9H%2C4-7H2%2C1-3H3, 542.306701660156, 0.193086549639702, 662.388793945312, 61.7006492614746, 31.372932434082, 18.6858367919922, 3.0, 0.156913012266159, 4.63556098937988, 0.119502231478691, 42.4190673828125, 0.182238578796387, 0.817761421203613, 0.0, 0.270589262247086, -0.356764405965805, 1.6009134054184, 117.223014831543, 526.016296386719, 0.843087017536163, -0.0507603622972965, 0.0451613999903202, -229.484893798828, 1029.77038574219, 75.4024505615234, -32.6510620117188, 29.0495891571045, -147.613708496094, -21.0024471282959, 100.9326171875, 408.793273925781, 338.354370117188, 1259.25524902344
InChI%3D1S%2FC2H4Cl3O4P%2Fc3-2%284%2C5%291-9-10%286%2C7%298%2Fh1H2%2C%28H2%2C6%2C7%2C8%29, 197.94841003418, 0.207838609814644, 54.3722343444824, 65.7558898925781, 15.9868278503418, 7.91228008270264, 4.0, 0.452316761016846, 3.85919284820557, 0.311884731054306, 19.5651721954346, 0.710857689380646, 0.289142310619354, 2.0, 5.34908151626587, -1.02330005168915, 0.41622868180275, 256.924346923828, 104.504318237305, 0.547683238983154, -0.121363408863544, 0.0605698488652706, -369.849975585938, 150.436965942383, 92.8598175048828, -43.8642158508301, 21.8916797637939, -133.674377441406, -15.8537845611572, 163.480239868164, -152.420013427734, 37.7708549499512, 520.286926269531
InChI%3D1S%2FC14H10F3NO2%2Fc15-14%2816%2C17%299-4-3-5-10%288-9%2918-12-7-2-1-6-11%2812%2913%2819%2920%2Fh1-8%2C18H%2C%28H%2C19%2C20%29, 453.567108154297, 0.188178643584251, 299.525299072266, 77.5899276733398, 16.1590690612793, 19.3856143951416, 3.0, 0.241155207157135, 4.96789884567261, 0.239326924085617, 35.6829299926758, 0.518466770648956, 0.481533259153366, 2.0, 0.0, -0.902715563774109, 0.838409721851349, 309.891387939453, 287.815979003906, 0.758844792842865, -0.0755497515201569, 0.0542628243565559, -539.559753417969, 501.123657226562, 185.224365234375, -45.1566390991211, 32.4332885742188, -322.498809814453, -26.9904556274414, 144.140243530273, -22.0754241943359, 172.029724121094, 1040.68334960938
InChI%3D1S%2FC10H13ClN2O3S%2Fc1-2-7-12-10%2814%2913-17%2815%2C16%299-5-3-8%2811%294-6-9%2Fh3-6H%2C2%2C7H2%2C1H3%2C%28H2%2C12%2C13%2C14%29, 429.075225830078, 0.219895556569099, 268.562316894531, 58.5058746337891, 23.0876903533936, 11.5697927474976, 5.0, 0.233988866209984, 5.73007392883301, 0.162544190883636, 35.9543075561523, 0.438283532857895, 0.561716437339783, 2.0, 0.228770151734352, -0.667861461639404, 0.855949938297272, 245.50114440918, 314.641143798828, 0.766011118888855, -0.0675735101103783, 0.0368747338652611, -374.097442626953, 479.453735351562, 137.515563964844, -37.8507804870605, 20.6550960540771, -209.547790527344, -21.2018222808838, 131.06706237793, 69.1399993896484, 176.243804931641, 853.551147460938
InChI%3D1S%2FC2H5NO2%2Fc3-1-2%284%295%2Fh1%2C3H2%2C%28H%2C4%2C5%29, 132.873962402344, 0.360448062419891, 40.1202239990234, 48.2158966064453, 5.76403522491455, 5.11522197723389, 3.0, 0.495548903942108, 10.0085220336914, 0.297341287136078, 9.55796527862549, 0.369411826133728, 0.630588173866272, 2.0, 2.63697695732117, -0.338755756616592, 0.578258097171783, 97.30419921875, 166.098846435547, 0.504451096057892, -0.109323494136333, 0.0737263783812523, -89.2293014526367, 152.314956665039, 25.6302223205566, -28.796142578125, 19.4197521209717, -23.5032691955566, -7.58499145507812, 130.529098510742, 68.7946548461914, 43.7509422302246, 241.544250488281
InChI%3D1S%2FC20H25NO2S2%2Fc1-14-7-11-24-18%2814%2917%2819-15%282%298-12-25-19%296-4-10-21-9-3-5-16%2813-21%2920%2822%2923%2Fh6-8%2C11-12%2C16H%2C3-5%2C9-10%2C13H2%2C1-2H3%2C%28H%2C22%2C23%29%2Ft16-%2Fm1%2Fs1, 564.058959960938, 0.194340720772743, 560.958679199219, 51.7705612182617, 43.5738296508789, 14.0510549545288, 3.0, 0.143586099147797, 5.26894235610962, 0.154432564973831, 65.7081680297852, 0.241370886564255, 0.758629143238068, 1.0, 0.553663372993469, -0.411438226699829, 1.29315102100372, 158.973846435547, 499.655090332031, 0.856413900852203, -0.0462123118340969, 0.032391220331192, -270.985107421875, 851.706726074219, 104.704780578613, -30.436767578125, 21.3337936401367, -178.478637695312, -20.0465354919434, 94.569953918457, 340.681243896484, 329.087310791016, 1122.69177246094
InChI%3D1S%2FC17H19NO4%2Fc1-18-7-6-16-13-9-2-3-10%2819%2914%2813%2922-15%2816%2911%2820%294-5-17%2816%2C21%2912%2818%298-9%2Fh2-3%2C12%2C15%2C19%2C21H%2C4-8H2%2C1H3%2Ft12-%2C15%2B%2C16%2B%2C17-%2Fm1%2Fs1, 363.212677001953, 0.20047165453434, 340.020568847656, 72.4022598266602, 21.2521057128906, 15.293830871582, 3.0, 0.327353775501251, 4.77860450744629, 0.120935678482056, 44.2298965454102, 0.352795988321304, 0.647203981876373, 2.0, 4.67115211486816, -0.635680735111237, 1.16615581512451, 190.50129699707, 349.474487304688, 0.672646224498749, -0.0816315859556198, 0.0524526797235012, -343.252197265625, 629.695922851562, 102.866096496582, -44.0790824890137, 28.3231792449951, -185.347885131836, -23.8016376495361, 176.763122558594, 158.973190307617, 188.707778930664, 972.948120117188
InChI%3D1S%2FC20H33N2O.CH4O4S%2Fc1-22%282%2915-13-21%2814-16-22%2917-20%2823%2C18-9-5-3-6-10-18%2919-11-7-4-8-12-19%3B1-5-6%282%2C3%294%2Fh3%2C5-6%2C9-10%2C19%2C23H%2C4%2C7-8%2C11-17H2%2C1-2H3%3B1H3%2C%28H%2C2%2C3%2C4%29%2Fq%2B1%3B%2Fp-1, , , , , 53.3254508972168, , 6.0, , , , 70.0745468139648, , , 1.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC8H8N4%2Fc9-11-8-7-4-2-1-3-6%287%295-10-12-8%2Fh1-5H%2C9H2%2C%28H%2C11%2C12%29, 327.042083740234, 0.219787091016769, 103.640533447266, 38.5490684509277, 10.2720699310303, 8.77130222320557, 4.0, 0.0972351580858231, 3.06185388565063, 0.132270127534866, 25.1479301452637, 0.297742366790771, 0.702257633209229, 3.0, 2.22675156593323, -0.334823429584503, 0.789717257022858, 107.862297058105, 254.404891967773, 0.902764856815338, -0.0395752787590027, 0.0668353214859962, -121.295539855957, 286.088653564453, 39.0749702453613, -14.3368253707886, 24.2122440338135, -43.9413948059082, -5.19376182556152, 35.2251091003418, 146.542602539062, 92.1625442504883, 407.384185791016
InChI%3D1S%2FC22H24ClN3O%2Fc1-25-13-4-5-18%2812-14-25%2926-22%2827%2920-7-3-2-6-19%2820%2921%2824-26%2915-16-8-10-17%2823%2911-9-16%2Fh2-3%2C6-11%2C18H%2C4-5%2C12-15H2%2C1H3, 635.607971191406, 0.177826941013336, 516.080261230469, 41.8825569152832, 33.1013832092285, 13.9978895187378, 4.0, 0.0378044508397579, 0.0, 0.144014969468117, 62.3386192321777, 0.312260389328003, 0.687739610671997, 1.0, 0.0543489195406437, -0.536980032920837, 1.18267464637756, 206.273223876953, 454.3076171875, 0.962195575237274, -0.0313243716955185, 0.0320782475173473, -354.718719482422, 781.252258300781, 136.260147094727, -20.6922798156738, 21.1902751922607, -234.320404052734, -13.668924331665, 24.9728965759277, 248.034378051758, 300.106903076172, 1135.97094726562
InChI%3D1S%2FC12H15ClO3%2Fc1-4-15-11%2814%2912%282%2C3%2916-10-7-5-9%2813%296-8-10%2Fh5-8H%2C4H2%2C1-3H3, 534.019897460938, 0.26183408498764, 268.142730712891, 37.2067565917969, 21.6081047058105, 9.17437171936035, 2.0, 0.0559822283685207, 1.15579438209534, 0.233604103326797, 35.707893371582, 0.333702087402344, 0.666297912597656, 0.0, 0.0, -0.419664204120636, 0.83793717622757, 188.771392822266, 376.9169921875, 0.944017767906189, -0.0371029190719128, 0.028669610619545, -237.399169921875, 474.011352539062, 106.785789489746, -20.9886913299561, 16.2180652618408, -134.293960571289, -11.8730592727661, 31.6684970855713, 188.145599365234, 213.217575073242, 711.410522460938
InChI%3D1S%2FC12H10N2O5%2Fc1-2-14-7-4-9-8%2818-5-19-9%293-6%287%2911%2815%2910%2813-14%2912%2816%2917%2Fh3-4H%2C2%2C5H2%2C1H3%2C%28H%2C16%2C17%29, 366.228668212891, 0.162011668086052, 370.060791015625, 74.4439315795898, 19.7532768249512, 13.3271627426147, 4.0, 0.341033339500427, 3.64037370681763, 0.144341424107552, 34.664722442627, 0.410818964242935, 0.589181005954742, 1.0, 0.649126052856445, -0.835404813289642, 1.19810605049133, 228.317596435547, 327.444458007812, 0.658966660499573, -0.090801365673542, 0.0431479215621948, -464.286315917969, 665.861877441406, 126.890266418457, -50.4639549255371, 23.9799785614014, -258.03271484375, -28.0459518432617, 189.533401489258, 99.1268692016602, 181.981216430664, 1130.14819335938
InChI%3D1S%2FC8H12N4O5%2Fc9-6%2816%297-10-2-12%2811-7%298-5%2815%294%2814%293%281-13%2917-8%2Fh2-5%2C8%2C13-15H%2C1H2%2C%28H2%2C9%2C16%29%2Ft3%3F%2C4-%2C5-%2C8-%2Fm1%2Fs1, 233.625518798828, 0.142113864421844, 362.695526123047, 86.1714782714844, 21.6853122711182, 14.7137212753296, 9.0, 0.483648866415024, 6.48772811889648, 0.0832998678088188, 33.1586875915527, 0.359294593334198, 0.640705406665802, 6.0, 0.518694400787354, -0.993537366390228, 1.77170705795288, 162.564544677734, 289.890197753906, 0.516351163387299, -0.118579186499119, 0.0718740671873093, -449.530670166016, 801.617248535156, 73.5531005859375, -53.6517143249512, 32.5197639465332, -203.392288208008, -24.2749729156494, 218.829223632812, 127.325660705566, 131.162200927734, 1251.14794921875
InChI%3D1S%2FC28H38O7%2Fc1-5-6-7-24%2833%2935-28%2823%2832%2916-34-17%282%2929%2913-11-21-20-9-8-18-14-19%2830%2910-12-26%2818%2C3%2925%2820%2922%2831%2915-27%2821%2C28%294%2Fh10%2C12%2C14%2C20-22%2C25%2C31H%2C5-9%2C11%2C13%2C15-16H2%2C1-4H3%2Ft20%3F%2C21-%2C22-%2C25%2B%2C26-%2C27-%2C28-%2Fm0%2Fs1, 579.508911132812, 0.141963511705399, 1183.75439453125, 75.0821380615234, 49.205867767334, 18.8431873321533, 7.0, 0.248433083295822, 2.17511224746704, 0.0948030054569244, 80.2321319580078, 0.279773145914078, 0.720226883888245, 1.0, 0.0894427970051765, -0.773416459560394, 1.9910249710083, 215.723999023438, 555.343566894531, 0.751566886901855, -0.0656808242201805, 0.031693447381258, -596.356384277344, 1535.21484375, 166.337783813477, -50.6443519592285, 24.4377880096436, -459.8310546875, -39.0502166748047, 191.558700561523, 339.619598388672, 428.207427978516, 2131.5712890625
InChI%3D1S%2FC24H32O4%2Fc1-4-22%2825%2927-16-7-9-17-15%2814-16%296-8-19-18%2817%2912-13-24%283%2920%2819%2910-11-21%2824%2928-23%2826%295-2%2Fh7%2C9%2C14%2C18-21H%2C4-6%2C8%2C10-13H2%2C1-3H3%2Ft18-%2C19%3F%2C20%2B%2C21%2B%2C24%3F%2Fm1%2Fs1, 632.7060546875, 0.173471659421921, 728.342468261719, 50.1385307312012, 40.7306251525879, 13.897967338562, 3.0, 0.143596053123474, 0.326058208942413, 0.148147791624069, 66.7853775024414, 0.257379144430161, 0.742620885372162, 0.0, 0.307497203350067, -0.462482392787933, 1.33440911769867, 190.150146484375, 548.643798828125, 0.856403946876526, -0.0424026697874069, 0.0254627112299204, -341.679168701172, 985.853332519531, 140.48176574707, -31.3268356323242, 18.8116970062256, -252.43049621582, -23.1440753936768, 106.087890625, 358.49365234375, 405.334686279297, 1327.53247070312
InChI%3D1S%2FC28H46O%2Fc1-19%282%2920%283%299-10-22%285%2926-15-16-27-23%288-7-17-28%2826%2C27%296%2912-13-24-18-25%2829%2914-11-21%2824%294%2Fh9-10%2C12-13%2C19-22%2C25-27%2C29H%2C7-8%2C11%2C14-18H2%2C1-6H3, 762.317199707031, 0.23777037858963, 924.110168457031, 39.2314949035645, 50.2875213623047, 18.0371856689453, 1.0, 0.0535233989357948, 7.60431623458862, 0.127409070730209, 80.7544784545898, 0.136268556118011, 0.863731443881989, 1.0, 1.41773045063019, -0.224744468927383, 1.42453169822693, 109.754280090332, 695.672058105469, 0.946476578712463, -0.0209043510258198, 0.0278046317398548, -181.015121459961, 1147.35534667969, 88.3989868164062, -16.8369140625, 22.3945827484131, -145.794342041016, -13.5608940124512, 43.1091537475586, 585.917785644531, 560.312561035156, 1328.37048339844
InChI%3D1S%2FC22H27NO2%2Fc1-4-22%2824%2910-8-18-16-6-5-15-11-19-14%2813-23-25-19%2912-20%2815%2C2%2917%2816%297-9-21%2818%2C22%293%2Fh1%2C11%2C13%2C16-18%2C24H%2C5-10%2C12H2%2C2-3H3%2Ft16%3F%2C17-%2C18-%2C20-%2C21-%2C22-%2Fm0%2Fs1, 561.707336425781, 0.227947905659676, 513.604553222656, 51.5110359191895, 35.1454162597656, 16.9601669311523, 1.0, 0.125466570258141, 4.12222814559937, 0.128269165754318, 62.0945816040039, 0.246814504265785, 0.753185510635376, 2.0, 2.59638261795044, -0.407971858978271, 1.24497747421265, 158.527404785156, 483.766326904297, 0.874533414840698, -0.0390871167182922, 0.041111446917057, -262.037750244141, 799.641174316406, 101.821159362793, -25.105411529541, 26.4056262969971, -168.305206298828, -16.1250476837158, 80.5863952636719, 325.238922119141, 310.720092773438, 1061.67895507812
InChI%3D1S%2FC9H19N%2Fc1-8%282%296-5-7-9%283%2910-4%2Fh6%2C9-10H%2C5%2C7H2%2C1-4H3, 397.326324462891, 0.450733155012131, 101.225326538086, 17.5699558258057, 21.4309329986572, 5.15943479537964, 1.0, 0.0226046945899725, 4.14185857772827, 0.173576906323433, 29.6090679168701, 0.127661630511284, 0.872338354587555, 1.0, 2.66487455368042, -0.0896417647600174, 0.612540781497955, 51.896427154541, 354.619049072266, 0.977395296096802, -0.0119997980073094, 0.0312210824340582, -36.4407653808594, 249.007308959961, 21.096700668335, -4.87810373306274, 12.6918535232544, -14.8137350082397, -1.98302459716797, 9.18915843963623, 302.722625732422, 144.158126831055, 285.448059082031
InChI%3D1S%2FC6H14N4O2%2Fc7-4%285%2811%2912%292-1-3-10-6%288%299%2Fh4H%2C1-3%2C7H2%2C%28H%2C11%2C12%29%28H4%2C8%2C9%2C10%29, 212.447326660156, 0.183506220579147, 153.930084228516, 58.9198226928711, 15.602897644043, 8.69311141967773, 6.0, 0.407297790050507, 5.00132846832275, 0.153013125061989, 25.8991012573242, 0.334608614444733, 0.665391385555267, 5.0, 0.606319069862366, -0.602495789527893, 1.19810283184052, 119.936622619629, 238.501922607422, 0.592702209949493, -0.0967169851064682, 0.0676621571183205, -215.957717895508, 429.446228027344, 42.9899101257324, -34.6670951843262, 24.2527256011963, -77.4075698852539, -12.4260234832764, 145.991226196289, 118.565299987793, 85.48828125, 645.403930664062
InChI%3D1S%2FC4H4FN3O%2Fc5-2-1-7-4%289%298-3%282%296%2Fh1H%2C%28H3%2C6%2C7%2C8%2C9%29, 204.52507019043, 0.259753823280334, 109.373611450195, 62.6544494628906, 11.2686557769775, 9.5361909866333, 4.0, 0.409297227859497, 8.22601318359375, 0.152003288269043, 17.0333442687988, 0.350452542304993, 0.649547457695007, 4.0, 3.09697675704956, -0.492238700389862, 0.912341475486755, 121.340774536133, 224.899490356445, 0.590702772140503, -0.101410299539566, 0.0795462653040886, -170.432846069336, 315.889373779297, 42.0130615234375, -35.1123275756836, 27.5421199798584, -59.0107154846191, -12.157301902771, 141.715179443359, 103.558708190918, 77.869255065918, 486.322204589844
InChI%3D1S%2FC9H18N6%2Fc1-13%282%297-10-8%2814%283%294%2912-9%2811-7%2915%285%296%2Fh1-6H3, 460.0380859375, 0.185576215386391, 271.412109375, 26.952392578125, 29.5777263641357, 9.49228572845459, 6.0, 0.0773320719599724, 1.18058490753174, 0.15556775033474, 34.4422721862793, 0.185743510723114, 0.814256489276886, 0.0, 0.875738918781281, -0.249049097299576, 1.09177350997925, 92.6108779907227, 405.984619140625, 0.922667920589447, -0.0158732738345861, 0.0381833575665951, -124.174758911133, 544.353332519531, 46.175365447998, -7.91434240341187, 19.038049697876, -61.912971496582, -3.94605541229248, 38.5574226379395, 313.373748779297, 202.422103881836, 668.528076171875
InChI%3D1S%2FC21H30O3%2Fc1-13%2822%2924-15-8-10-20%282%2914%2812-15%294-5-16-17-6-7-19%2823%2921%2817%2C3%2911-9-18%2816%2920%2Fh4%2C15-18H%2C5-12H2%2C1-3H3%2Ft15-%2C16%3F%2C17-%2C18-%2C20%3F%2C21%3F%2Fm0%2Fs1, 531.950134277344, 0.213890850543976, 476.094909667969, 44.1651420593262, 36.6282081604004, 13.4351682662964, 3.0, 0.153064593672752, 0.395938962697983, 0.17683082818985, 59.3697891235352, 0.17359347641468, 0.826406538486481, 0.0, 3.98730230331421, -0.253508150577545, 1.20684707164764, 109.032012939453, 519.056213378906, 0.846935391426086, -0.0362601391971111, 0.0340566411614418, -159.225479125977, 758.006408691406, 68.4817276000977, -22.7745666503906, 21.3905754089355, -100.00764465332, -14.3044366836548, 96.138069152832, 410.024169921875, 326.013092041016, 917.231872558594
InChI%3D1S%2FC15H10ClN3O3%2Fc16-12-4-2-1-3-10%2812%2915-11-7-9%2819%2821%2922%295-6-13%2811%2918-14%2820%298-17-15%2Fh1-7H%2C8H2%2C%28H%2C18%2C20%29, 459.530609130859, 0.227757528424263, 232.263656616211, 65.6647644042969, 15.2480697631836, 14.3183221817017, 3.0, 0.175743386149406, 7.72515487670898, 0.144036144018173, 40.953929901123, 0.508938133716583, 0.491061836481094, 1.0, 5.85018348693848, -0.774472653865814, 0.747269511222839, 283.737670898438, 273.771484375, 0.824256598949432, -0.0717155933380127, 0.0460668094456196, -431.775604248047, 416.609588623047, 158.18635559082, -39.9820976257324, 25.6826667785645, -240.718841552734, -22.2903861999512, 97.9785461425781, -9.9662036895752, 152.630096435547, 848.385192871094
InChI%3D1S%2FC32H44F3N3O2S%2Fc1-2-3-4-5-6-7-8-14-31%2839%2940-24-23-37-21-19-36%2820-22-37%2917-11-18-38-27-12-9-10-13-29%2827%2941-30-16-15-26%2825-28%2830%2938%2932%2833%2C34%2935%2Fh9-10%2C12-13%2C15-16%2C25H%2C2-8%2C11%2C14%2C17-24H2%2C1H3, 931.723815917969, 0.11788135021925, 1964.6982421875, 61.6925964355469, 62.8041076660156, 27.1935291290283, 4.0, 0.0302050244063139, 0.145819470286369, 0.144789293408394, 95.1338882446289, 0.260432571172714, 0.739567399024963, 0.0, 0.0273205693811178, -0.749547004699707, 2.12853765487671, 250.208786010742, 710.534301757812, 0.969794988632202, -0.0347521752119064, 0.0294612422585487, -720.122131347656, 2044.97778320312, 240.386367797852, -33.3879127502441, 28.3046836853027, -691.852294921875, -32.077205657959, 29.0192680358887, 460.325469970703, 682.640869140625, 2765.09985351562
InChI%3D1S%2FC27H44O2%2Fc1-18%282%298-6-9-19%283%2924-13-14-25-21%2810-7-15-27%2824%2C25%295%2911-12-22-16-23%2828%2917-26%2829%2920%2822%294%2Fh11-12%2C18-19%2C23-26%2C28-29H%2C4%2C6-10%2C13-17H2%2C1-3%2C5H3%2Fb21-11-%2C22-12%2B%2Ft19-%2C23-%2C24-%2C25%2B%2C26%2B%2C27%3F%2Fm1%2Fs1, 620.284729003906, 0.206023707985878, 733.611083984375, 41.4240188598633, 48.1011085510254, 14.2532014846802, 2.0, 0.0832454264163971, 3.12141489982605, 0.110673449933529, 78.462890625, 0.157857462763786, 0.842142522335052, 2.0, 0.849568247795105, -0.300378888845444, 1.60246992111206, 106.807830810547, 569.801513671875, 0.916754603385925, -0.0300888400524855, 0.0311341062188148, -203.239166259766, 1084.24609375, 72.2671813964844, -20.3583908081055, 21.0656280517578, -137.513519287109, -13.7746772766113, 56.324634552002, 462.993682861328, 385.533050537109, 1287.4853515625
InChI%3D1S%2FC18H22N2%2Fc1-19-13-6-14-20-17-9-4-2-7-15%2817%2911-12-16-8-3-5-10-18%2816%2920%2Fh2-5%2C7-10%2C19H%2C6%2C11-14H2%2C1H3, 539.605712890625, 0.276376456022263, 267.568634033203, 31.1084365844727, 26.6905536651611, 11.7352857589722, 2.0, 0.0220451708883047, 3.01992464065552, 0.105404704809189, 48.549446105957, 0.238401934504509, 0.76159805059433, 1.0, 2.09392762184143, -0.275108277797699, 0.878859996795654, 131.542938232422, 420.226623535156, 0.977954804897308, -0.017833499237895, 0.0385458990931511, -151.796371459961, 484.928192138672, 72.5813903808594, -9.8399829864502, 21.2684535980225, -83.7566146850586, -5.42940282821655, 12.1638536453247, 288.683685302734, 231.868270874023, 636.724548339844
InChI%3D1S%2FC22H38O5%2Fc1-4-5-14-22%282%2C26%2915-10-12-18-17%2819%2823%2916-20%2818%2924%2911-8-6-7-9-13-21%2825%2927-3%2Fh10%2C12%2C17-18%2C20%2C24%2C26H%2C4-9%2C11%2C13-16H2%2C1-3H3%2Fb12-10%2B%2Ft17-%2C18%3F%2C20-%2C22%3F%2Fm1%2Fs1, 567.506164550781, 0.169137358665466, 1179.58471679688, 85.0137786865234, 45.3738670349121, 32.026050567627, 5.0, 0.286380887031555, 4.01242780685425, 0.112617447972298, 68.0681304931641, 0.194677352905273, 0.805322647094727, 2.0, 4.70687532424927, -0.450885683298111, 1.8651807308197, 154.817321777344, 640.433471679688, 0.713619112968445, -0.0562616735696793, 0.0506401695311069, -358.567199707031, 1483.28649902344, 123.118591308594, -44.7421417236328, 40.2716331481934, -285.150848388672, -35.5812225341797, 227.744613647461, 485.616149902344, 509.305206298828, 1841.85363769531
InChI%3D1S%2FC20H25ClN2O5%2Fc1-4-28-20%2825%2918-15%2811-27-10-9-22%2923-12%282%2916%2819%2824%2926-3%2917%2818%2913-7-5-6-8-14%2813%2921%2Fh5-8%2C17%2C23H%2C4%2C9-11%2C22H2%2C1-3H3, 607.242919921875, 0.147243902087212, 879.469177246094, 63.165454864502, 35.4141731262207, 18.102954864502, 7.0, 0.135292664170265, 1.53056883811951, 0.114818885922432, 60.2598266601562, 0.29735741019249, 0.702642560005188, 2.0, 0.0, -0.754706919193268, 1.78333950042725, 208.81999206543, 493.432525634766, 0.864707350730896, -0.0532387457787991, 0.0367081798613071, -529.994812011719, 1252.35461425781, 146.64436340332, -37.3870429992676, 25.7784118652344, -372.190216064453, -26.2551441192627, 95.0096130371094, 284.612518310547, 346.514221191406, 1782.34948730469
InChI%3D1S%2FC28H40Cl2N4O2.2ClH%2Fc1-5-33%286-2%2C21-23-13-9-11-15-25%2823%2929%2919-17-31-27%2835%2928%2836%2932-18-20-34%287-3%2C8-4%2922-24-14-10-12-16-26%2824%2930%3B%3B%2Fh9-16H%2C5-8%2C17-22H2%2C1-4H3%3B2%2A1H, , , , , 57.4306945800781, , 4.0, , , , 92.0093078613281, , , 0.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC5H5N3O%2Fc6-5%289%294-3-7-1-2-8-4%2Fh1-3H%2C%28H2%2C6%2C9%29, 200.201202392578, 0.304285764694214, 87.3833923339844, 57.5366401672363, 8.10603523254395, 8.96217250823975, 4.0, 0.407718271017075, 8.24109363555908, 0.194468319416046, 16.2359657287598, 0.32244136929512, 0.677558660507202, 2.0, 5.60555505752563, -0.363962054252625, 0.764807641506195, 108.990608215332, 229.026229858398, 0.592281758785248, -0.0917784348130226, 0.078439824283123, -123.025299072266, 258.517852783203, 36.8406600952148, -31.0226573944092, 26.5139808654785, -41.5846214294434, -10.486180305481, 137.815643310547, 120.035614013672, 77.4147186279297, 381.543151855469
InChI%3D1S%2FC16H18N3S.ClH%2Fc1-18%282%2911-5-7-13-15%289-11%2920-16-10-12%2819%283%294%296-8-14%2816%2917-13%3B%2Fh5-10H%2C1-4H3%3B1H%2Fq%2B1%3B%2Fp-1, , , , , 27.2377262115479, , 3.0, , , , 48.5422744750977, , , 0.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC11H12N4O3S%2Fc1-18-9-6-13-11%2814-7-9%2915-19%2816%2C17%2910-4-2-8%2812%293-5-10%2Fh2-7H%2C12H2%2C1H3%2C%28H%2C13%2C14%2C15%29, 436.116821289062, 0.189808428287506, 442.476196289062, 73.7469482421875, 24.150484085083, 18.821907043457, 6.0, 0.279076993465424, 6.92448234558105, 0.135872483253479, 37.0675163269043, 0.335792809724808, 0.664207220077515, 2.0, 0.409781754016876, -0.611265420913696, 1.20909941196442, 203.135269165039, 401.807006835938, 0.720923006534576, -0.0704751387238503, 0.0514322742819786, -369.780303955078, 731.435363769531, 122.885108947754, -42.6333885192871, 31.1135578155518, -223.695739746094, -25.7907409667969, 168.825469970703, 198.671752929688, 243.070053100586, 1101.21569824219
InChI%3D1S%2FC24H19NO5%2Fc1-15%2826%2929-19-11-7-17%288-12-19%2924%2818-9-13-20%2814-10-18%2930-16%282%2927%2921-5-3-4-6-22%2821%2925-23%2824%2928%2Fh3-14H%2C1-2H3%2C%28H%2C25%2C28%29, 514.188903808594, 0.153143703937531, 791.664855957031, 85.6888046264648, 27.8389339447021, 27.456018447876, 4.0, 0.305232107639313, 2.7694628238678, 0.11629045009613, 60.0190658569336, 0.361748099327087, 0.638251900672913, 1.0, 4.1838116645813, -0.81919938325882, 1.4453581571579, 267.725158691406, 472.362121582031, 0.694767892360687, -0.0656550228595734, 0.0501269958913326, -606.279052734375, 1069.69116210938, 198.139999389648, -48.5904502868652, 37.0983505249023, -448.699401855469, -35.9611740112305, 225.898391723633, 204.636947631836, 349.589202880859, 1675.97021484375
InChI%3D1S%2FC17H25N3O2S%2Fc1-18-23%2821%2C22%2910-7-13-3-4-17-15%2811-13%2916%2812-19-17%2914-5-8-20%282%299-6-14%2Fh3-4%2C11-12%2C14%2C18-19H%2C5-10H2%2C1-2H3, 553.80419921875, 0.191764771938324, 500.876068115234, 50.268726348877, 39.2925872802734, 15.8513221740723, 5.0, 0.161225855350494, 1.65484595298767, 0.132925480604172, 55.727409362793, 0.279580622911453, 0.720419347286224, 2.0, 0.0801787599921227, -0.445891916751862, 1.1489679813385, 184.594284057617, 475.659942626953, 0.838774144649506, -0.0397737994790077, 0.0363616123795509, -294.402008056641, 758.610961914062, 121.87915802002, -26.2608184814453, 24.0079078674316, -194.380172729492, -17.3388175964355, 106.450050354004, 291.065643310547, 314.056488037109, 1053.01293945312
InChI%3D1S%2FC34H50O7%2Fc1-29%282%2923-10-13-34%287%2927%2832%2823%2C5%2912-11-24%2829%2941-26%2838%299-8-25%2836%2937%2922%2835%2918-20-21-19-31%284%2C28%2839%2940%2915-14-30%2821%2C3%2916-17-33%2820%2C34%296%2Fh18%2C21%2C23-24%2C27H%2C8-17%2C19H2%2C1-7H3%2C%28H%2C36%2C37%29%28H%2C39%2C40%29%2Ft21-%2C23-%2C24-%2C27%2B%2C30%2B%2C31-%2C32%3F%2C33%2B%2C34%2B%2Fm0%2Fs1, 654.591186523438, 0.110044971108437, 1788.01977539062, 82.3741302490234, 60.4083518981934, 29.5178756713867, 7.0, 0.260896325111389, 3.65419268608093, 0.0877622961997986, 98.7936477661133, 0.243602216243744, 0.756397783756256, 2.0, 0.0662401467561722, -0.734131217002869, 2.27951645851135, 215.747619628906, 669.907836914062, 0.739103674888611, -0.0553773827850819, 0.0376318469643593, -650.187316894531, 2018.86608886719, 191.078063964844, -49.045280456543, 33.3288497924805, -575.841918945312, -43.4372177124023, 231.064254760742, 454.160186767578, 593.307495117188, 2669.05346679688
InChI%3D1S%2FC12H22O11%2Fc13-1-3-5%2815%296%2816%299%2819%2912%2822-3%2923-10-4%282-14%2921-11%2820%298%2818%297%2810%2917%2Fh3-20H%2C1-2H2%2Ft3-%2C4%3F%2C5-%2C6%2B%2C7-%2C8-%2C9-%2C10-%2C11-%2C12%3F%2Fm1%2Fs1, 196.385177612305, 0.0957586318254471, 920.016967773438, 126.415046691895, 29.7985534667969, 30.7414302825928, 11.0, 0.661288380622864, 1.97441828250885, 0.051907692104578, 44.6114463806152, 0.333120852708817, 0.666879177093506, 8.0, 0.770512282848358, -1.36707782745361, 2.73677158355713, 193.143661499023, 386.656921386719, 0.338711589574814, -0.126585513353348, 0.0914464369416237, -792.632507324219, 1586.78173828125, 111.984802246094, -73.3943481445312, 53.020694732666, -459.568786621094, -42.5540885925293, 383.415405273438, 193.513259887695, 224.183898925781, 2379.41430664062
InChI%3D1S%2FC9H18N2O2%2Fc1-4-6%283%297%285-2%298%2812%2911-9%2810%2913%2Fh6-7H%2C4-5H2%2C1-3H3%2C%28H3%2C10%2C11%2C12%2C13%29, 328.548675537109, 0.239944726228714, 214.654724121094, 48.9413871765137, 20.9977264404297, 9.33227443695068, 4.0, 0.279411405324936, 5.18651533126831, 0.178940773010254, 31.6462745666504, 0.287376940250397, 0.712623059749603, 3.0, 0.737195432186127, -0.416397243738174, 1.03256118297577, 131.028045654297, 324.916839599609, 0.720588624477386, -0.0624492131173611, 0.0448913648724556, -189.854187011719, 470.790985107422, 59.7415618896484, -28.4733982086182, 20.4679889678955, -86.5630416870117, -12.9822998046875, 127.396194458008, 193.888793945312, 148.144165039062, 660.645141601562
InChI%3D1S%2FC15H21NO2%2Fc1-3-18-14%2817%2915%289-11-16%282%2912-10-15%2913-7-5-4-6-8-13%2Fh4-8H%2C3%2C9-12H2%2C1-2H3, 512.768432617188, 0.239543125033379, 308.706207275391, 32.4114837646484, 27.8113460540771, 11.4140453338623, 3.0, 0.0632000863552094, 0.0, 0.206860065460205, 43.1066513061523, 0.216949567198753, 0.783050417900085, 0.0, 1.97766292095184, -0.28547328710556, 1.03037762641907, 118.749900817871, 428.611877441406, 0.936799883842468, -0.0211170185357332, 0.0380969904363155, -156.257171630859, 563.989318847656, 64.9991607666016, -11.5586490631104, 20.8528366088867, -85.5292053222656, -6.32676267623901, 34.5933113098145, 309.861968994141, 234.605758666992, 720.246520996094
InChI%3D1S%2FC17H15NO5%2Fc1-11%2819%2918-13-7-9-14%2810-8-13%2923-17%2821%2915-5-3-4-6-16%2815%2922-12%282%2920%2Fh3-10H%2C1-2H3%2C%28H%2C18%2C19%29, 521.996643066406, 0.17617791891098, 577.340209960938, 68.2180328369141, 23.4661045074463, 18.1940479278564, 4.0, 0.232513248920441, 5.94053888320923, 0.152227222919464, 45.0318946838379, 0.368495792150497, 0.63150417804718, 1.0, 0.373412609100342, -0.728273332118988, 1.24806761741638, 250.627868652344, 429.509796142578, 0.767486751079559, -0.0609692707657814, 0.0393310599029064, -495.326110839844, 848.857788085938, 170.461456298828, -41.4674987792969, 26.7505359649658, -336.889953613281, -28.2036075592041, 158.141021728516, 178.881927490234, 292.125793457031, 1344.18395996094
InChI%3D1S%2FC7H8N2O.ClH%2Fc1-9-5-3-2-4-7%289%296-8-10%3B%2Fh2-6H%2C1H3%3B1H, , , , , 17.5696907043457, , 1.0, , , , 26.1703090667725, , , 0.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC20H23N%2Fc1-21%282%2915-7-12-20-18-10-5-3-8-16%2818%2913-14-17-9-4-6-11-19%2817%2920%2Fh3-6%2C8-12H%2C7%2C13-15H2%2C1-2H3, 616.263610839844, 0.288192182779312, 314.401824951172, 31.9722595214844, 27.1237602233887, 13.9577713012695, 1.0, 0.0143671175464988, 2.58882808685303, 0.058517400175333, 51.6362380981445, 0.248906672000885, 0.751093327999115, 0.0, 1.11588037014008, -0.266517072916031, 0.804233908653259, 155.628051757812, 469.618560791016, 0.98563289642334, -0.0154317244887352, 0.0357037149369717, -166.638885498047, 502.844543457031, 97.3059158325195, -9.64863300323486, 22.3236255645752, -104.190399169922, -6.03277540206909, 8.98299121856689, 313.990509033203, 293.627410888672, 669.4833984375
InChI%3D1S%2FC19H23NO5%2Fc1-23-17-7-11%288-18%2824-2%2919%2817%2925-3%296-14-13-10-16%2822%2915%2821%299-12%2813%294-5-20-14%2Fh7-10%2C14%2C20-22H%2C4-6H2%2C1-3H3%2Ft14-%2Fm0%2Fs1, 506.329040527344, 0.156339406967163, 728.458923339844, 70.3662338256836, 31.5517616271973, 21.1082801818848, 1.0, 0.216673910617828, 5.6456036567688, 0.0952273011207581, 53.8862380981445, 0.238067060709, 0.761932969093323, 3.0, 2.04342412948608, -0.544762372970581, 1.74351060390472, 153.882614135742, 492.500885009766, 0.783326089382172, -0.058340385556221, 0.050521045923233, -352.125427246094, 1126.97644042969, 99.4671783447266, -37.710262298584, 32.6559715270996, -227.608047485352, -24.3752899169922, 140.054428100586, 338.618255615234, 318.344421386719, 1479.10180664062
InChI%3D1S%2FC42H69NO15%2Fc1-11-16-32%2848%2955-40-27%286%2953-34%2823-42%2840%2C7%2958-31%2847%2912-2%2956-37-26%285%2954-41%2836%2850%2935%2837%2943%288%299%2957-38-28%2819-20-44%2921-24%283%2929%2845%2918-15-13-14-17-25%284%2952-33%2849%2922-30%2846%2939%2838%2951-10%2Fh13-15%2C18%2C20%2C24-30%2C34-41%2C45-46%2C50H%2C11-12%2C16-17%2C19%2C21-23H2%2C1-10H3%2Fb14-13-%2C18-15-%2Ft24-%2C25-%2C26-%2C27%2B%2C28%2B%2C29%2B%2C30-%2C34%2B%2C35-%2C36-%2C37%3F%2C38%3F%2C39%2B%2C40%2B%2C41%2B%2C42-%2Fm1%2Fs1, 972.610473632812, 0.0651503130793571, 7133.29150390625, 117.263725280762, 96.5712814331055, 63.208423614502, 16.0, 0.22306814789772, 1.51030123233795, 0.0441681519150734, 133.058715820312, 0.238626316189766, 0.761373698711395, 3.0, 0.605616569519043, -1.42658758163452, 4.55174541473389, 298.726898193359, 953.1337890625, 0.776931881904602, -0.0533383190631866, 0.0403332263231277, -1785.88891601562, 5698.1513671875, 373.964477539062, -66.7721481323242, 50.4915771484375, -2235.68408203125, -83.5894241333008, 279.250244140625, 654.406860351562, 1193.19067382812, 7484.04052734375
InChI%3D1S%2FC21H36O5%2Fc1-3-4-9-13-21%282%2C26%2914-12-17-16%2818%2822%2915-19%2817%2923%2910-7-5-6-8-11-20%2824%2925%2Fh5%2C7%2C12%2C14%2C16-19%2C22-23%2C26H%2C3-4%2C6%2C8-11%2C13%2C15H2%2C1-2H3%2C%28H%2C24%2C25%29%2Fb7-5%2B%2C14-12%2B%2Ft16-%2C17%3F%2C18%2B%2C19%3F%2C21%2B%2Fm1%2Fs1, 478.493011474609, 0.159099236130714, 834.140380859375, 69.5823669433594, 40.3134536743164, 18.5217819213867, 5.0, 0.276362508535385, 2.98590636253357, 0.105045929551125, 64.9745483398438, 0.225820422172546, 0.774179577827454, 4.0, 0.551693320274353, -0.5564826130867, 1.90778791904449, 149.319915771484, 511.9130859375, 0.723637461662292, -0.0628694966435432, 0.0423617288470268, -367.964691162109, 1261.49230957031, 98.7352676391602, -41.5713882446289, 28.0109748840332, -243.310394287109, -27.488374710083, 182.740020751953, 362.593170166016, 338.493835449219, 1629.45703125
InChI%3D1S%2FC21H27ClO3%2Fc1-12%2823%2921%2825%299-6-16-14-11-18%2822%2917-10-13%2824%294-7-19%2817%2C2%2915%2814%295-8-20%2816%2C21%293%2Fh10-11%2C14-16%2C25H%2C4-9H2%2C1-3H3%2Ft14%3F%2C15-%2C16-%2C19%2B%2C20-%2C21-%2Fm0%2Fs1, 486.349273681641, 0.244984403252602, 386.379547119141, 57.2407379150391, 31.8525886535645, 11.0116939544678, 3.0, 0.203357666730881, 3.13261818885803, 0.135800167918205, 59.5494117736816, 0.333888649940491, 0.666111350059509, 1.0, 3.62904691696167, -0.519635915756226, 1.03667914867401, 203.838653564453, 406.660247802734, 0.796642363071442, -0.0642155706882477, 0.0295450240373611, -317.237152099609, 632.891479492188, 124.443267822266, -39.2035331726074, 18.0372047424316, -193.672943115234, -23.9337139129639, 124.149627685547, 202.82160949707, 248.265640258789, 950.128662109375
InChI%3D1S%2FC16H17N3O7S2%2Fc1-25-16%2818-10%2820%295-9-3-2-4-27-9%2913%2823%2919-11%2812%2821%2922%298%286-26-15%2817%2924%297-28-14%2816%2919%2Fh2-4%2C14H%2C5-7H2%2C1H3%2C%28H2%2C17%2C24%29%28H%2C18%2C20%29%28H%2C21%2C22%29%2Ft14-%2C16%3F%2Fm1%2Fs1, , , , , 32.1925201416016, , 10.0, , , , 54.2094802856445, , , 4.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC14H19N3S%2Fc1-16%282%299-10-17%2812-13-6-5-11-18-13%2914-7-3-4-8-15-14%2Fh3-8%2C11H%2C9-10%2C12H2%2C1-2H3, 516.743835449219, 0.259100258350372, 235.949203491211, 31.9558544158936, 28.3309326171875, 10.4663047790527, 3.0, 0.0243020374327898, 2.46485567092896, 0.0917294695973396, 43.5090675354004, 0.291498154401779, 0.708501815795898, 0.0, 0.0, -0.346093595027924, 0.841198921203613, 154.381652832031, 375.232879638672, 0.975697934627533, -0.0230237934738398, 0.0373141542077065, -183.296188354492, 445.511199951172, 81.7627716064453, -12.193736076355, 19.7621173858643, -97.0763244628906, -6.45797967910767, 12.8707122802734, 220.851211547852, 198.728790283203, 628.807373046875
InChI%3D1S%2FC49H76O20%2Fc1-21-43%2867-37-16-31%2853%2944%2822%282%2962-37%2968-38-17-33%2864-24%284%2951%2945%2823%283%2963-38%2969-46-42%2858%2941%2857%2940%2856%2934%2819-50%2966-46%2930%2852%2915-36%2861-21%2965-27-9-11-47%285%2926%2814-27%297-8-29-28%2847%2910-12-48%286%2939%2825-13-35%2855%2960-20-25%2932%2854%2918-49%2829%2C48%2959%2Fh13%2C21-23%2C26-34%2C36-46%2C50%2C52-54%2C56-59H%2C7-12%2C14-20H2%2C1-6H3%2Ft21-%2C22-%2C23-%2C26%3F%2C27%3F%2C28%3F%2C29-%2C30%2B%2C31%2B%2C32%3F%2C33%2B%2C34%3F%2C36%2B%2C37%2B%2C38%2B%2C39%2B%2C40-%2C41%2B%2C42-%2C43%3F%2C44%3F%2C45%3F%2C46%2B%2C47%2B%2C48-%2C49%3F%2Fm1%2Fs1, , , , , 104.159729003906, , 20.0, , , , 152.956268310547, , , 8.0, , , , , , , , , , , , , , , , , , , 
InChI%3D1S%2FC13H10Cl2O2%2Fc14-10-1-3-12%2816%298%286-10%295-9-7-11%2815%292-4-13%289%2917%2Fh1-4%2C6-7%2C16-17H%2C5H2, 401.707397460938, 0.301302284002304, 120.55101776123, 54.9831199645996, 11.7720699310303, 8.42783260345459, 0.0, 0.159530326724052, 4.15308141708374, 0.18223349750042, 35.5119285583496, 0.558462142944336, 0.441537857055664, 2.0, 5.44639158248901, -0.667453646659851, 0.5277099609375, 266.920257568359, 211.035598754883, 0.840469658374786, -0.0781453773379326, 0.03689269348979, -319.013366699219, 252.222076416016, 127.576095581055, -37.350040435791, 17.63307762146, -152.474304199219, -17.8516712188721, 76.2484512329102, -55.8846473693848, 100.865699768066, 571.235473632812