path: root/cv/data/csv/LOAEL_topological.csv

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InChI%3D1S%2FC5H10N2S2%2Fc1-6-3-7%282%295%288%299-4-6%2Fh3-4H2%2C1-2H3,2.72222232818604,0.204911604523659,6.85337114334106,763.342895507812,1.64274454116821,-0.139732643961906,827.174255371094,1.30242133140564,0.666666686534882,1.70414197444916,0.0,0.0392120629549026,1028.15576171875,0.48155152797699,0.0,2.86036610603333,775.884399414062,0.0750000029802322,0.0,0.0,0.0,0.717130899429321,1.81676292419434,266.856079101562,1.47827804088593,0.0,1.33160018920898,1.55802857875824,0.0,84.0,0.237170830368996,0.504473328590393,0.0,2.07593297958374,0.0680413842201233,0.0680413842201233,0.20412415266037,0.0,1.68179285526276,0.0,0.760079681873322,0.70710676908493,0.0,67.0,0.0612372420728207,0.0,2.0,0.197474494576454,1.64162218570709,21.9754829406738,0.16666667163372,2.0,0.0,1.45725953578949,15.0064668655396,2.01772618293762,24.8281326293945,289.040008544922,1.0,20.6834526062012,0.0,6.11346435546875,7.25813055038452,0.0,1.0,0.490951001644135,4.15748739242554,0.0,,0.0,0.0,3.81346583366394,0.5,0.190474957227707,7.11111116409302,0.400000005960464,1.0,-0.196756392717361,2.96736240386963
InChI%3D1S%2FC26H23F2NO4%2Fc1-17%282%2924%2818-11-13-21%2814-12-18%2932-26%2827%2928%2925%2830%2933-23%2816-29%2919-7-6-10-22%2815-19%2931-20-8-4-3-5-9-20%2Fh3-15%2C17%2C23-24%2C26H%2C1-2H3,13.9212312698364,0.110706396400928,23.7943172454834,1943.15148925781,3.37387704849243,0.0960428789258003,2234.08203125,2.0341055393219,1.0,8.56123638153076,1.0,-0.163972795009613,2992.16235351562,1.02680778503418,16.0,10.747706413269,3115.00561523438,0.661011695861816,0.0,2.0,1.0,0.953950762748718,9.33768463134766,2985.16015625,4.16750335693359,0.0,6.92393779754639,7.20991086959839,0.0,3560.0,0.144641861319542,4.2248272895813,0.400594353675842,8.89297485351562,0.268728733062744,3.40835618972778,0.286244958639145,0.0,3.71375250816345,10.4581613540649,2.20076751708984,4.67043685913086,0.0,941.0,0.087630569934845,3.0,0.0,0.0678500458598137,1.62817847728729,39.4619522094727,0.328567415475845,0.0,0.0,2.15611481666565,38.6543998718262,2.15424823760986,54.977783203125,2308.07006835938,0.0,55.2004165649414,0.0,59.1391677856445,18.1510906219482,0.0,1.0,0.870295226573944,10.348219871521,0.650697648525238,68.5500030517578,0.0,1.0,7.60285806655884,17.0665702819824,0.85607236623764,27.5853061676025,0.5,27.529483795166,-0.534995079040527,4.87599515914917
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InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,3.23966932296753,-0.000321628234814852,6.69023466110229,469.146789550781,0.837939083576202,-7.63912903494202e-05,497.826446533203,0.478822350502014,0.666666686534882,2.0,0.0,-4.38154120274703e-06,589.866333007812,0.165337100625038,5.0,2.59263896942139,456.686920166016,0.0740740746259689,,2.0,0.0,0.38490018248558,1.80083346366882,221.348648071289,1.04044008255005,0.0,1.25044357776642,1.05473780632019,0.0,88.0,0.096225045621395,0.451184451580048,0.0,1.04044008255005,0.102062076330185,0.235702261328697,0.0589255653321743,,2.68246150016785,1.0,0.5,2.82842707633972,0.0,69.0,0.0320750139653683,,,0.0185185186564922,0.636894524097443,9.0,0.16666667163372,0.0,,0.51089733839035,9.0,0.42459636926651,11.0,369.0,,9.0,,5.0,5.96410179138184,0.0,0.0,0.846303284168243,3.35405921936035,0.0,0.0,0.0,,2.56538414955139,6.08364343643188,0.00105927919503301,7.11111116409302,0.400000005960464,4.74510288238525,-0.000127162595163099,1.46623921394348
InChI%3D1S%2FC14H17ClNO4PS2%2Fc1-3-19-21%2822%2C20-4-2%2923-12%289-15%2916-13%2817%2910-7-5-6-8-11%2810%2914%2816%2918%2Fh5-8%2C12H%2C3-4%2C9H2%2C1-2H3,8.39273357391357,0.348392695188522,17.0351696014404,1765.87768554688,8.16128063201904,-0.323000848293304,2082.0078125,5.38505029678345,1.0,4.15879011154175,2.0,0.0578402876853943,2937.23388671875,3.0725269317627,4.0,7.97059869766235,3078.14526367188,1.9056715965271,0.0,6.0,0.0,2.71467137336731,7.12392711639404,2891.2958984375,4.20811891555786,0.335410207509995,5.01232719421387,7.82165241241455,0.0641500279307365,1137.0,0.129439666867256,3.20632028579712,0.5,10.2687397003174,0.339392274618149,2.10454869270325,0.61687445640564,1.0,2.38097977638245,5.67623996734619,1.8616201877594,1.4485410451889,0.0279508493840694,370.0,0.0990118458867073,2.0,1.0,0.149724587798119,4.62140369415283,52.0765380859375,0.396546006202698,3.0,0.0,8.11710739135742,46.0888442993164,9.18538093566895,64.5331802368164,1175.08996582031,1.0,70.0726699829102,1.0,77.1226654052734,16.0133018493652,0.25,2.0,0.696223318576813,11.7314939498901,0.666666686534882,,0.0,2.0,11.2075834274292,4.79883480072021,0.660801112651825,19.3263893127441,0.5,10.4794273376465,-0.436413943767548,9.11801624298096
InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,3.3950617313385,-0.111216224730015,9.46410179138184,991.575927734375,1.72171533107758,-0.0553342513740063,1146.26867675781,0.860857665538788,0.25,1.5625,0.0,-4.31625630881172e-06,1599.27185058594,0.383553832769394,6.0,4.97606754302979,1551.85754394531,0.0962037816643715,,0.0,0.0,0.764585077762604,2.87293410301208,752.326538085938,3.64273452758789,0.0,1.65868926048279,4.97606754302979,0.0,174.0,0.384815126657486,0.829344630241394,0.0,7.01965713500977,0.0370370373129845,0.222222223877907,0.222222223877907,,0.0,9.1254653930664,1.15470051765442,0.0,0.0,102.0,0.015625,,,0.0955731347203255,2.30384564399719,51.3382377624512,0.666666686534882,0.0,,2.87501883506775,22.0907783508301,3.63859963417053,38.1815567016602,37.060001373291,,77.8965454101562,,58.8057632446289,9.11668109893799,0.0,0.0,0.395747035741806,4.55834054946899,0.0,20.2299995422363,0.0,,3.80834031105042,0.0,0.226349651813507,10.0833330154419,0.200000002980232,0.0,-0.00179769203532487,3.44343066215515
InChI%3D1S%2FC19H23ClN2O2S%2Fc1-2-3-4-5-6-10-13-25-19%2823%2924-16-14-17%2820%2921-22-18%2816%2915-11-8-7-9-12-15%2Fh7-9%2C11-12%2C14H%2C2-6%2C10%2C13H2%2C1H3,12.3984375,0.0709676966071129,17.9075660705566,1626.1875,3.18412828445435,-0.0253239423036575,1790.07751464844,2.14270162582397,1.0,8.04432106018066,1.0,0.0204473026096821,2224.16064453125,1.32538497447968,8.0,7.56434059143066,2254.20166015625,0.808563590049744,0.0,2.0,6.0,0.446607679128647,6.06066131591797,2111.78051757812,2.0790114402771,0.0,4.75929832458496,3.39598774909973,0.0,1822.0,0.0318100564181805,3.21978902816772,0.0,4.77781057357788,0.170103460550308,2.07538032531738,0.214363172650337,1.0,1.97805309295654,4.30178546905518,1.04676640033722,0.434940010309219,0.0,644.0,0.0465087704360485,1.0,0.0,0.0455132834613323,0.696404218673706,41.1094207763672,0.136082768440247,7.0,0.0,0.91174066066742,32.9799423217773,1.05323600769043,45.446174621582,1801.06005859375,1.0,42.7784309387207,0.0,44.2700233459473,15.9834108352661,0.0,1.0,0.632677853107452,10.0000715255737,0.5,,1.0,1.0,7.13174057006836,15.3729782104492,0.371731102466583,21.3017749786377,0.5,13.3140439987183,-0.22589910030365,4.68397998809814
InChI%3D1S%2FC17H21NO2%2Fc1-4-18%285-2%2917%2819%2913%283%2920-16-12-8-10-14-9-6-7-11-15%2814%2916%2Fh6-13H%2C4-5H2%2C1-3H3,7.85204076766968,-0.0768917500972748,14.5351696014404,1244.41906738281,2.33170771598816,0.173260554671288,1415.408203125,1.35410368442535,1.0,4.02337455749512,1.0,-0.0799171626567841,1886.74060058594,0.606803238391876,8.0,7.08762788772583,1945.18884277344,0.360864609479904,0.0,5.0,1.0,0.496786832809448,5.5533618927002,1607.04577636719,3.0638473033905,0.0,3.96349763870239,4.69571876525879,0.0,832.0,0.0889354944229126,2.37198972702026,0.0,6.01356649398804,0.151374712586403,1.69774210453033,0.251375645399094,0.0,4.75412082672119,4.50879764556885,1.06423509120941,3.60365414619446,0.0,327.0,0.0518340393900871,1.0,1.0,0.0675251036882401,1.15595817565918,21.9089260101318,0.368390560150146,2.0,0.0,1.55945336818695,22.4948310852051,1.59715485572815,30.7124824523926,1384.03002929688,0.0,34.4866714477539,0.0,29.8229217529297,12.2967262268066,0.0,1.0,0.684250235557556,7.10161924362183,0.333333343267441,29.5400009155273,0.0,1.0,4.74789190292358,9.66308879852295,0.351166874170303,16.3718814849854,0.5,14.1664810180664,-0.18556934595108,3.47625875473022
InChI%3D1S%2FC21H22ClNO4%2Fc1-25-19-8-5-16%2813-20%2819%2926-2%2918%2815-3-6-17%2822%297-4-15%2914-21%2824%2923-9-11-27-12-10-23%2Fh3-8%2C13-14H%2C9-12H2%2C1-2H3,10.6837606430054,-0.0707837417721748,19.2254047393799,1862.4814453125,3.0910267829895,0.278423577547073,2163.16943359375,2.1231734752655,1.0,5.75778532028198,1.0,-0.245933249592781,2951.74438476562,1.13411295413971,11.0,9.59919834136963,3135.26538085938,0.695627570152283,0.0,4.0,0.0,0.710176825523376,7.59811925888062,2883.888671875,3.75809693336487,0.0,6.24378967285156,5.59574365615845,0.0,1836.0,0.0883537232875824,3.96862125396729,0.434126824140549,7.62748765945435,0.253436774015427,2.87758421897888,0.325880169868469,1.0,3.42771625518799,6.64349460601807,1.49379348754883,2.85837030410767,0.0,523.0,0.0974775850772858,3.0,1.0,0.0998776853084564,1.4532151222229,38.1706161499023,0.337267220020294,4.0,0.0,1.782719373703,33.7749366760254,1.9645448923111,46.2801399230957,1899.06005859375,0.0,49.722240447998,0.0,44.6050262451172,16.1613292694092,0.0,2.0,0.859184503555298,9.06597995758057,0.458566069602966,,0.0,1.0,6.50876235961914,15.5708599090576,0.711455285549164,21.7027339935303,0.5,23.84543800354,-0.409012377262115,4.69231748580933
InChI%3D1S%2FC15H22ClNO2%2Fc1-5-13-8-6-7-11%282%2915%2813%2917%2814%2818%299-16%2912%283%2910-19-4%2Fh6-8%2C12H%2C5%2C9-10H2%2C1-4H3,8.32320022583008,-0.0808344781398773,14.4138488769531,1295.8232421875,2.44951915740967,0.173467963933945,1475.65734863281,1.62706816196442,1.0,4.23140478134155,1.0,-0.14359675347805,1995.96520996094,0.77486264705658,4.0,6.10669851303101,2248.52416992188,0.346379935741425,0.0,5.0,2.0,0.613974988460541,4.96095943450928,2160.61840820312,2.84527063369751,0.0,3.70714950561523,5.04876184463501,0.0,656.0,0.135511517524719,2.11238074302673,0.0,7.59963750839233,0.0680413842201233,1.07599794864655,0.155437618494034,1.0,5.685631275177,4.88359355926514,1.09599566459656,6.07466793060303,0.0,231.0,0.0240562614053488,1.0,1.0,0.0518248938024044,1.34450352191925,28.6216793060303,0.328294843435287,3.0,0.0,2.09784436225891,22.446569442749,2.8262927532196,29.0003128051758,1339.0400390625,0.0,37.5887413024902,0.0,39.3945808410645,12.8283252716064,0.0,1.0,0.719186186790466,7.05207300186157,0.200000002980232,29.5400009155273,0.0,1.0,4.90519046783447,4.37048530578613,0.434747338294983,17.0526313781738,0.5,11.2832078933716,-0.221941351890564,3.4034059047699
InChI%3D1S%2FC4H7Br2Cl2O4P%2Fc1-10-13%289%2C11-2%2912-3%285%294%286%2C7%298%2Fh3H%2C1-2H3,4.48148155212402,0.540416538715363,10.6986703872681,793.076232910156,1.05312252044678,-0.281187504529953,858.232055664062,0.728197395801544,1.0,4.15224933624268,0.0,-0.161739096045494,1088.31823730469,0.27329483628273,0.0,3.98449015617371,851.012023925781,0.0,0.0,2.0,0.0,3.33353495597839,1.58406031131744,579.505065917969,3.93712306022644,0.747574687004089,1.17221164703369,3.31286859512329,0.0,248.0,1.32844984531403,0.433012694120407,1.5,3.70475006103516,0.0,0.0,0.0,2.0,0.0,0.0,2.49692630767822,0.5,0.0,114.0,0.0,3.0,0.0,0.0,5.41833448410034,123.689979553223,0.61237245798111,0.0,0.0,3.47051763534546,37.9461097717285,3.11068367958069,95.7728805541992,205.089996337891,0.0,131.981796264648,1.0,65.9625015258789,11.5772085189819,0.0,0.0,0.832916975021362,5.68663454055786,1.5,54.5699996948242,0.0,1.0,6.61643362045288,0.0,0.739598512649536,13.0,0.5,0.0,-0.663879036903381,4.15257549285889
InChI%3D1S%2FC22H18Cl2FNO3%2Fc1-22%282%2915%2811-19%2823%2924%2920%2822%2921%2827%2929-18%2812-26%2913-8-9-16%2825%2917%2810-13%2928-14-6-4-3-5-7-14%2Fh3-11%2C15%2C18%2C20H%2C1-2H3,10.0799999237061,-0.061634935438633,21.1814346313477,1826.70385742188,3.31092739105225,0.16561795771122,2142.56469726562,2.31452298164368,0.875,5.82579278945923,2.0,-0.136566579341888,2762.05981445312,1.10724103450775,12.0,9.9403142929077,2703.07104492188,0.525345504283905,0.0,2.0,1.0,1.84618031978607,7.96026802062988,2595.4443359375,4.8864049911499,0.16666667163372,6.40257167816162,7.09278106689453,0.496193736791611,2425.0,0.225947737693787,3.88840484619141,0.200000002980232,9.59420013427734,1.1016058921814,2.62241744995117,1.40459990501404,2.0,2.40250897407532,9.42908191680908,2.70853662490845,3.86244177818298,0.407229274511337,703.0,0.576754927635193,2.0,0.0,0.640931010246277,2.49684023857117,48.6109466552734,0.483302026987076,0.0,0.0,2.70376133918762,37.3119049072266,3.17473649978638,58.3771896362305,1589.06994628906,0.0,52.5467910766602,0.0,55.7862701416016,17.2459125518799,0.0,2.0,0.767951786518097,9.64611625671387,0.534522473812103,59.3199996948242,0.0,1.0,8.33999919891357,10.2044124603271,0.631684482097626,23.6586894989014,0.466666668653488,19.6294040679932,-0.288121998310089,5.13575649261475
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InChI%3D1S%2FC23H26O3%2Fc1-16%282%2913-20-21%2823%2820%2C3%294%2922%2824%2925-15-17-9-8-12-19%2814-17%2926-18-10-6-5-7-11-18%2Fh5-14%2C20-21H%2C15H2%2C1-4H3,9.0,0.0654188469052315,18.7338409423828,1597.27319335938,3.09532594680786,-0.0492792539298534,1850.11791992188,2.11736416816711,0.875,5.51770114898682,1.0,-0.0530009195208549,2330.04858398438,0.959482610225677,12.0,8.62395191192627,2140.37939453125,0.458404421806335,0.0,5.0,0.0,1.68096351623535,7.03526210784912,1986.35803222656,3.77821469306946,0.16666667163372,5.55336618423462,5.5912127494812,0.496193736791611,1945.0,0.193447262048721,3.16624927520752,0.200000002980232,7.23982620239258,1.1257266998291,2.08709526062012,1.37706232070923,0.0,4.95191383361816,5.31624794006348,2.38108277320862,6.24484920501709,0.407229274511337,644.0,0.572006940841675,2.0,0.0,0.598720610141754,2.22246408462524,28.3234062194824,0.282117545604706,1.0,0.0,2.40153884887695,29.6604595184326,2.70212411880493,40.0991134643555,2266.03002929688,0.0,37.6530113220215,0.0,36.9851036071777,15.8600549697876,0.0,2.0,0.636061012744904,9.0121431350708,0.534522473812103,35.5299987792969,0.0,1.0,7.73906850814819,13.4274263381958,0.394652277231216,20.7270412445068,0.466666668653488,16.5227203369141,-0.227085039019585,4.76929140090942
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InChI%3D1S%2FC12H16N3O3PS%2Fc1-3-16-19%2820%2C17-4-2%2918-12-13-10-15%2814-12%2911-8-6-5-7-9-11%2Fh5-10H%2C3-4H2%2C1-2H3,7.85204076766968,0.47345107793808,14.4244394302368,1106.587890625,3.88431334495544,-0.378824293613434,1254.04626464844,1.76038193702698,0.833333313465118,4.76470565795898,0.0,0.213353931903839,1661.89782714844,1.07954955101013,6.0,6.38686609268188,1510.95178222656,0.621914625167847,0.0,4.0,0.0,1.1253889799118,5.5659065246582,1443.50720214844,2.63327765464783,0.111803397536278,3.55050802230835,4.59542989730835,0.117851130664349,876.0,0.0263523142784834,2.33011746406555,1.5,4.79465436935425,0.253436774015427,1.62145793437958,0.244929805397987,0.0,2.46817970275879,0.333333343267441,1.46423423290253,0.63245552778244,0.0456435456871986,352.0,0.0735306888818741,3.0,1.0,0.0750136449933052,1.77220225334167,35.1815376281738,0.0833333358168602,3.0,0.0,2.76216554641724,36.3778915405273,2.30330276489258,46.0511436462402,1301.07995605469,0.0,41.8908805847168,1.0,42.8579940795898,13.3237657546997,0.0,0.0,0.807441234588623,9.11863040924072,0.0,,0.5,0.0,6.98641395568848,7.14792346954346,0.564009070396423,16.3718814849854,0.454545468091965,5.09195375442505,-0.52638852596283,5.09321546554565
InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,4.67999982833862,-0.0224696286022663,10.8783149719238,1059.82678222656,1.89992594718933,-0.168950691819191,1238.884765625,0.88941341638565,0.5,2.02040815353394,0.0,0.0194336883723736,1739.90417480469,0.434356480836868,4.0,5.30288314819336,1806.13317871094,0.11242251843214,0.0,0.0,0.0,0.691946685314178,4.02093982696533,1119.21826171875,3.33378648757935,0.0,2.23224329948425,5.4429349899292,0.0,272.0,0.302450954914093,1.30823826789856,0.0,7.34114503860474,0.0370370373129845,0.438459068536758,0.200526431202888,4.0,0.0,9.1254653930664,1.04196584224701,0.0,0.0,132.0,0.015625,0.0,0.0,0.0864933356642723,1.95765221118927,45.5709915161133,0.536491930484772,0.0,0.0,2.62753510475159,22.1393203735352,3.17249298095703,35.9462699890137,14.0600004196167,0.0,64.5110931396484,0.0,65.2825164794922,9.4300012588501,0.0,0.0,0.576616287231445,4.71500062942505,0.0,47.5800018310547,0.0,0.0,3.74139356613159,0.25,0.327585756778717,12.0714282989502,0.333333343267441,5.24148273468018,-0.0217668302357197,3.1923041343689
InChI%3D1S%2FC9H18N2O2S%2Fc1-9%282%2C3%297%286-14-5%2911-13-8%2812%2910-4%2Fh6H2%2C1-5H3%2C%28H%2C10%2C12%29,6.47750854492188,0.0710713490843773,11.1902341842651,809.082336425781,1.41240847110748,0.0193056203424931,842.775024414062,0.90626209974289,1.0,6.1875,0.0,0.00876501575112343,1037.52941894531,0.160761013627052,1.0,3.56673288345337,945.833984375,0.0836516320705414,1.0,4.0,0.0,1.36988174915314,2.04865097999573,783.345153808594,2.35468101501465,0.25,1.37197804450989,2.44177794456482,0.0,332.0,0.237170830368996,0.794627845287323,0.0,2.54156088829041,0.0,0.377961158752441,0.0,0.0,1.57347917556763,0.333333343267441,1.7990380525589,2.98176050186157,0.0,159.0,0.0,1.0,0.0,0.0,1.29109275341034,22.3966674804688,0.433012694120407,1.0,2.0,1.64220476150513,18.0557765960693,1.80019319057465,21.3818340301514,779.049987792969,1.0,22.5236263275146,0.0,23.3926792144775,10.1817407608032,0.0,2.0,0.859492361545563,5.69905614852905,0.5,79.4800033569336,0.333333343267441,0.0,4.68448734283447,0.0,0.290184408426285,14.0,0.5,1.0,-0.211660414934158,2.13768196105957
InChI%3D1S%2FC16H15F2N3Si%2Fc1-22%2812-21-11-19-10-20-21%2C15-6-2-13%2817%293-7-15%2916-8-4-14%2818%295-9-16%2Fh2-11H%2C12H2%2C1H3,7.2664361000061,0.00860782526433468,15.5791397094727,1262.48315429688,5.93760204315186,0.000497816887218505,1494.43286132812,4.09958267211914,1.0,3.92561984062195,0.0,0.0127953626215458,2120.81225585938,2.79740881919861,0.0,8.1002082824707,2137.22827148438,1.55802536010742,0.0,0.0,12.0,2.40846300125122,6.34225368499756,1984.61486816406,3.96077990531921,0.265165030956268,4.76872539520264,5.99977159500122,0.144337564706802,1003.0,0.780330061912537,3.454585313797,0.0,8.01576519012451,0.268728733062744,2.15388417243958,0.301031023263931,0.0,3.1865541934967,1.53261888027191,1.76291561126709,1.26491105556488,0.0298142395913601,357.0,0.0766374096274376,0.0,0.0,0.135954141616821,5.32858180999756,30.5519638061523,0.488641947507858,1.0,0.0,7.29906415939331,31.7079105377197,8.26193523406982,44.6260566711426,1059.06005859375,0.0,44.4106216430664,0.0,40.0688934326172,13.078179359436,0.0,0.0,,9.6303825378418,0.0,,0.5,0.0,9.57409572601318,14.3924131393433,0.333167254924774,16.84375,0.5,14.4207906723022,-0.172647923231125,8.07918643951416
InChI%3D1S%2FC10H6Cl8%2Fc11-3-1-2-4%285%283%2912%299%2816%297%2814%296%2813%298%282%2C15%2910%289%2C17%2918%2Fh2-5H%2C1H2,3.17896270751953,-0.11138341575861,13.6712083816528,2474.07348632812,7.46047782897949,-0.0686454325914383,3269.501953125,5.9508228302002,0.5,0.998959422111511,0.0,-0.0426623672246933,5767.56982421875,4.23353624343872,2.0,9.32112979888916,5729.45654296875,2.29388308525085,0.0,0.0,4.0,2.99182367324829,7.34281063079834,3299.20776367188,9.36445236206055,0.324377715587616,5.83734703063965,16.4300899505615,0.161900758743286,459.0,2.90385413169861,4.10719728469849,0.0,27.4662532806396,0.829890787601471,2.28477692604065,2.45943522453308,8.0,0.0,7.24288654327393,2.80291223526001,0.0,0.151484087109566,192.0,0.810432255268097,0.0,0.0,2.47151970863342,10.2446041107178,79.7020263671875,2.54480147361755,1.0,0.0,17.654426574707,35.613899230957,29.7396392822266,79.8440246582031,370.079986572266,0.0,159.398941040039,0.0,124.881561279297,14.5876550674438,0.0,2.0,0.662005066871643,8.35483455657959,0.0,0.0,0.0,0.0,9.29447555541992,0.0,0.342368513345718,13.0050001144409,0.333333343267441,3.14734530448914,-0.0140093760564923,9.79196166992188
InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,4.34911251068115,0.110318750143051,11.9222850799561,1365.7646484375,2.54415130615234,0.0260087978094816,1611.15539550781,1.84061539173126,0.75,2.48828125,2.0,-0.228164657950401,2272.47412109375,0.98825889825821,4.0,5.42431783676147,1974.83276367188,0.641666293144226,0.0,0.0,0.0,3.46349477767944,4.68657207489014,1635.98510742188,3.06982517242432,0.892755091190338,3.92355966567993,5.29395484924316,0.0641500279307365,405.0,0.103087343275547,2.06961703300476,0.0,8.15641498565674,0.347716152667999,1.42892241477966,0.615596115589142,3.0,0.0,4.24264049530029,2.35380864143372,0.0,0.0279508493840694,183.0,0.117107070982456,0.0,1.0,0.171335071325302,1.9916273355484,47.1749382019043,0.36982524394989,0.0,0.0,2.9832911491394,27.6350154876709,3.666170835495,75.3890151977539,201.070007324219,1.0,42.1041107177734,0.0,39.1493873596191,10.6995363235474,0.25,2.0,0.865123093128204,6.04374742507935,0.0,62.6800003051758,0.0,2.0,7.10094261169434,3.96540641784668,0.436678647994995,12.4567470550537,0.428571432828903,6.87156677246094,-0.261816471815109,3.29388976097107
InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,2.34375,-0.0319590643048286,5.11288404464722,282.326141357422,0.946114242076874,-0.00359773938544095,292.196197509766,0.632392168045044,0.333333343267441,1.5,0.0,-0.000287080794805661,321.069000244141,0.0721687823534012,1.0,1.89384686946869,188.0625,0.0,0.0,0.0,5.0,0.102062076330185,1.30671286582947,27.6939754486084,0.40824830532074,0.0,0.901047587394714,0.433012694120407,0.0,42.0,0.0,0.20412415266037,0.0,0.40824830532074,0.102062076330185,0.0,0.102062076330185,0.0,0.0,0.0,0.288675129413605,0.0,0.0,45.0,0.0883883461356163,0.0,0.0,0.0360843911767006,0.144337564706802,7.77446889877319,0.0,5.0,0.0,0.153093114495277,7.33209180831909,0.144337564706802,8.66418361663818,247.009994506836,0.0,5.66418409347534,0.0,1.33209192752838,4.44378232955933,0.0,1.0,0.316327929496765,2.91123104095459,0.0,17.0699996948242,0.0,1.0,2.09933519363403,6.08364343643188,0.119860500097275,5.14285707473755,0.25,3.04182171821594,-0.0240863692015409,1.4112309217453
InChI%3D1S%2FC17H12ClFN2O%2Fc18-16-4-2-1-3-15%2816%2917%2822%2C13-9-20-11-21-10-13%2912-5-7-14%2819%298-6-12%2Fh1-11%2C22H,7.2664361000061,0.098351038992405,15.5791397094727,1600.22729492188,2.68179655075073,-0.173962950706482,1915.55603027344,1.79920256137848,0.800000011920929,3.44047069549561,2.0,0.163497358560562,2764.69384765625,0.89597338438034,10.0,8.29075717926025,3048.32055664062,0.503219425678253,1.0,0.0,0.0,0.695698022842407,6.78583812713623,2821.05224609375,4.19486522674561,0.0279508493840694,5.46850252151489,7.2463264465332,0.0,942.0,0.213764876127243,3.35092282295227,0.0,10.7125568389893,0.268728733062744,2.2491466999054,0.301031023263931,1.0,0.0,3.5395290851593,1.52712869644165,0.0,0.0,333.0,0.0748005658388138,0.0,0.0,0.0793963372707367,1.61544716358185,32.7092437744141,0.688258171081543,0.0,0.0,2.35777282714844,27.5303554534912,2.92925190925598,40.7556800842285,834.049987792969,0.0,47.6760749816895,0.0,50.4690246582031,12.2043514251709,0.0,0.0,0.682415127754211,6.98839902877808,0.0,,0.5,0.0,5.23150253295898,14.0052347183228,0.331310391426086,16.84375,0.444444447755814,18.0313930511475,-0.172481164336205,3.83358073234558
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InChI%3D1S%2FC8H10N6%2Fc9-3-5-6%2810%2913-8%2814-7%285%2911%2912-4-1-2-4%2Fh4H%2C1-2H2%2C%28H5%2C10%2C11%2C12%2C13%2C14%29,4.24489784240723,0.119083762168884,10.1293916702271,766.474060058594,1.18822312355042,-0.367018163204193,889.276672363281,0.659703195095062,1.0,2.53439998626709,1.0,0.246673852205276,1091.3017578125,0.368951231241226,0.0,4.41835975646973,1053.43530273438,0.188490182161331,0.0,1.0,3.0,0.436728298664093,3.76251220703125,800.268310546875,1.94976723194122,0.0,2.16770505905151,3.41397762298584,0.0,306.0,0.0448895953595638,1.62332665920258,0.0,3.68028807640076,0.222222223877907,0.850607395172119,0.344829142093658,0.0,0.0,4.38093566894531,1.0157356262207,0.0,0.0,178.0,0.0853830575942993,0.0,0.0,0.0930871739983559,0.62560361623764,16.1599273681641,0.19245009124279,1.0,1.0,0.734743475914001,16.4956665039062,0.678908050060272,20.9632377624512,547.059997558594,0.0,21.6589641571045,0.0,21.0708179473877,7.6180419921875,0.0,2.0,0.836702227592468,4.55460119247437,0.0,,1.5,0.0,3.52444648742676,0.819827675819397,0.36295560002327,10.5155553817749,0.5,4.89979791641235,-0.150970920920372,1.93553447723389
InChI%3D1S%2FC42H71NO9%2Fc1-10-27-12-11-13-35%2852-38-17-16-34%2843%285%296%2925%284%2949-38%2924%283%2939%2845%2933-21-31-29%2832%2833%2922-37%2844%2951-27%2915-14-26-19-28%2820-30%2826%2931%2950-36-18-23%282%2940%2846-7%2942%2848-9%2941%2836%2947-8%2Fh23-36%2C38%2C40-42H%2C10-22H2%2C1-9H3,18.5077667236328,-0.119252011179924,37.2664909362793,4053.92041015625,12.1254825592041,0.304907441139221,4873.24755859375,8.87255191802979,1.0,9.10374546051025,1.0,-0.143466517329216,7144.12158203125,6.41000366210938,1.0,19.882884979248,7900.41064453125,4.71031808853149,0.0,5.0,22.0,2.58977150917053,17.3329181671143,8123.552734375,9.6259937286377,0.0,13.3954973220825,16.4267921447754,0.174792468547821,11085.0,0.661710023880005,10.2548580169678,2.69164729118347,22.7113475799561,0.562429130077362,7.71327543258667,1.15940546989441,0.0,12.9379262924194,34.8324012756348,3.81543040275574,21.8418560028076,0.174792468547821,1859.0,0.498836576938629,7.0,1.0,0.919857561588287,6.30499792098999,59.330207824707,1.08385252952576,13.0,0.0,10.1143884658813,62.8120269775391,12.975754737854,92.1873321533203,13732.099609375,0.0,109.175727844238,0.0,117.448631286621,33.7061424255371,0.16666667163372,2.0,0.838832795619965,20.9154663085938,1.70726346969604,,0.0,2.0,17.816722869873,13.6295986175537,1.50054204463959,41.6288070678711,0.5,47.6883773803711,-0.788875102996826,14.7712125778198
InChI%3D1S%2FC22H23NO3%2Fc1-21%282%2919%2822%2821%2C3%294%2920%2824%2926-18%2814-23%2915-9-8-12-17%2813-15%2925-16-10-6-5-7-11-16%2Fh5-13%2C18-19H%2C1-4H3,8.16326522827148,-0.0226655192673206,18.9493827819824,1603.03796386719,3.1741464138031,0.0870278626680374,1894.60546875,1.51287472248077,0.857142865657806,4.37950420379639,1.0,-0.17551426589489,2511.3779296875,0.737823605537415,11.0,9.63742923736572,2329.46630859375,0.480643481016159,0.0,4.0,1.0,2.06621527671814,7.50839185714722,2065.29345703125,5.98103332519531,0.288675129413605,5.05591869354248,7.97088813781738,0.910683631896973,1791.0,1.00335776805878,2.95549368858337,0.200000002980232,8.71452522277832,1.1217850446701,2.33349704742432,1.34208381175995,0.0,4.30509662628174,4.77054214477539,2.71531772613525,4.86576175689697,0.866025388240814,567.0,0.601240515708923,2.0,0.0,0.560620844364166,4.26772594451904,28.6833953857422,1.13627588748932,0.0,0.0,3.899409532547,29.8266448974609,2.8157069683075,42.5973892211914,1951.0400390625,0.0,42.3726615905762,0.0,40.4799346923828,15.5228118896484,0.0,1.0,0.530386328697205,8.70123195648193,0.534522473812103,59.3199996948242,0.0,1.0,7.81001901626587,12.5511426925659,0.502260327339172,20.7270412445068,0.461538463830948,15.3599691390991,-0.24014288187027,5.60309886932373
InChI%3D1S%2FC7H3Cl2N%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-3H,3.40828394889832,-0.0151198050007224,7.56047773361206,588.423583984375,1.08658933639526,-0.108632676303387,652.109436035156,0.433317959308624,0.666666686534882,1.75,0.0,0.0678894370794296,824.450744628906,0.216540738940239,5.0,3.25214004516602,703.993286132812,0.0380355231463909,0.0,0.0,0.0,0.389826834201813,2.55553245544434,316.796356201172,1.53953051567078,0.0,1.23876953125,2.45907616615295,0.0,112.0,0.0818317085504532,0.652908384799957,0.0,2.35705637931824,0.0680413842201233,0.19245009124279,0.184195280075073,2.0,0.0,2.38110160827637,0.607487261295319,0.0,0.0,74.0,0.0240562614053488,0.0,0.0,0.0665826052427292,0.75816535949707,25.7854957580566,0.19245009124279,0.0,0.0,0.971701979637146,14.0696601867676,0.813612163066864,20.9731349945068,79.0299987792969,0.0,25.0427951812744,0.0,24.8331432342529,6.44705104827881,0.0,0.0,0.664060056209564,3.35151720046997,0.0,23.7900009155273,0.0,0.0,2.52286243438721,2.94168281555176,0.156838670372963,8.10000038146973,0.400000005960464,6.4474196434021,-0.0218074358999729,1.7045065164566
InChI%3D1S%2FC12H8Cl6%2Fc13-8-9%2814%2911%2816%297-5-2-1-4%283-5%296%287%2910%288%2C15%2912%2811%2C17%2918%2Fh1-2%2C4-7H%2C3H2,2.86127543449402,-0.103815689682961,13.0854215621948,2413.42651367188,7.61427307128906,-0.12751305103302,3243.2490234375,5.89081382751465,0.5,0.855424344539642,0.0,0.0828616917133331,5806.5712890625,4.16053533554077,4.0,9.63646221160889,5480.29931640625,2.56172347068787,0.0,0.0,2.0,2.75688409805298,8.21460342407227,3404.0166015625,9.02845096588135,0.324377715587616,6.56834268569946,16.5834712982178,0.279751896858215,448.0,2.70829272270203,4.79024696350098,0.0,27.8911323547363,0.970098853111267,3.16466569900513,2.74808025360107,6.0,0.0,7.38313722610474,2.68646693229675,0.0,0.230051502585411,198.0,0.845332324504852,0.0,0.0,2.54049110412598,9.48432064056396,64.2765197753906,2.41360354423523,1.0,0.0,16.9049129486084,32.7104225158691,28.0790271759033,74.0370788574219,535.059997558594,0.0,139.927490234375,0.0,113.313598632812,13.4745693206787,0.0,2.0,0.616876184940338,8.04552745819092,0.0,0.0,0.0,0.0,8.9014196395874,1.88988161087036,0.254131346940994,11.7959184646606,0.333333343267441,7.7707200050354,-0.00357348960824311,9.41585636138916
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InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,1.33333337306976,0.0278795715421438,3.5773503780365,284.861633300781,0.0,0.0,242.417053222656,0.0,1.0,,0.0,0.0,168.016525268555,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.5250928401947,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.577350258827209,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,98.2289352416992,0.0,0.0,0.0,0.0,16.2570877075195,0.0,83.5319900512695,4.03000020980835,0.0,0.0,0.0,0.0,5.6391658782959,0.0,0.0,0.515992939472198,2.92244052886963,0.0,0.0,0.0,0.0,4.79835081100464,0.0,0.113729648292065,4.0,0.5,0.0,-0.084744393825531,0.0
InChI%3D1S%2FC8H14ClN5%2Fc1-4-10-7-12-6%289%2913-8%2814-7%2911-5%282%293%2Fh5H%2C4H2%2C1-3H3%2C%28H2%2C10%2C11%2C12%2C13%2C14%29,5.77777767181396,0.359437346458435,10.5520420074463,820.031860351562,1.23819923400879,-0.39618182182312,895.083557128906,0.682373344898224,1.0,4.3878116607666,0.0,0.28693875670433,1123.84509277344,0.463609933853149,0.0,3.63973236083984,1023.17156982422,0.144208952784538,0.0,4.0,1.0,0.533665716648102,3.40121817588806,886.213745117188,1.30262875556946,0.0,2.16166663169861,2.45553708076477,0.0,319.0,0.0,1.70418262481689,0.0,2.7310836315155,0.0680413842201233,0.670489072799683,0.164266422390938,1.0,0.819827675819397,2.38110160827637,1.10517168045044,3.46729731559753,0.0,166.0,0.0180421955883503,0.0,0.0,0.0365953594446182,0.485017627477646,23.5126934051514,0.0,1.0,2.0,0.697168111801147,17.6135902404785,0.655602872371674,25.9030170440674,718.059997558594,0.0,21.7315120697021,0.0,25.4038944244385,9.39012813568115,0.0,2.0,0.866917252540588,5.11545133590698,0.0,,4.0612621307373,0.0,3.60706901550293,0.0,0.360783010721207,12.0714282989502,0.5,1.07456994056702,-0.337742358446121,1.68543088436127
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InChI%3D1S%2FC13H14F3N3O4%2Fc1-4-17%287-8%282%293%2912-10%2818%2820%2921%295-9%2813%2814%2C15%2916%296-11%2812%2919%2822%2923%2Fh5-6H%2C2%2C4%2C7H2%2C1%2C3H3,8.39273357391357,0.039333138614893,17.947229385376,1184.10607910156,2.04498720169067,0.091245673596859,1382.46472167969,1.43785881996155,0.800000011920929,5.5,1.0,-0.0441547483205795,1943.64770507812,0.70361715555191,5.0,6.88235902786255,2152.31225585938,0.347575187683105,0.0,5.0,0.0,0.838813781738281,5.42603302001953,2137.96752929688,4.830078125,0.0134987309575081,4.89762687683105,6.51092433929443,0.0,1078.0,0.114049226045609,3.61649513244629,0.0,10.3406858444214,0.0555555559694767,1.94220995903015,0.124002821743488,0.0,3.25857257843018,4.13085174560547,3.13522124290466,3.91424512863159,0.0,309.0,0.020833333954215,0.0,1.0,0.0383675172924995,1.25900554656982,31.6839733123779,0.851455628871918,2.0,0.0,1.68115901947021,27.7901458740234,2.1241626739502,44.4582748413086,863.099975585938,0.0,45.1969032287598,0.0,52.2169647216797,12.3845481872559,1.44224953651428,1.0,0.869960129261017,6.41943359375,0.0,71.5199966430664,0.0,4.0,4.84636640548706,1.88988161087036,0.468742489814758,21.043478012085,0.444444447755814,8.5908784866333,-0.213988929986954,2.94912719726562
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InChI%3D1S%2FC6H10N6%2Fc7-4-10-5%288%2912-6%2811-4%299-3-1-2-3%2Fh3H%2C1-2H2%2C%28H5%2C7%2C8%2C9%2C10%2C11%2C12%29,3.3950617313385,0.281851977109909,8.55204200744629,614.731079101562,0.831776738166809,-0.290753066539764,701.56494140625,0.469137102365494,1.0,2.49307489395142,0.0,0.160171255469322,809.763977050781,0.238987594842911,0.0,3.35105729103088,699.65869140625,0.103508926928043,0.0,0.0,3.0,0.310001134872437,3.01319003105164,553.267578125,1.13807117938995,0.0,1.86326289176941,2.17271661758423,0.0,201.0,0.0,1.33633148670197,0.0,2.31975698471069,0.234708055853844,0.573766946792603,0.339345902204514,0.0,0.0,2.38110160827637,0.98559856414795,0.0,0.0,126.0,0.0801747217774391,0.0,0.0,0.0710250064730644,0.277726292610168,14.1599283218384,0.0,1.0,1.0,0.365296095609665,14.6618528366089,0.330557614564896,18.5722637176514,397.059997558594,0.0,14.8280382156372,0.0,14.8246688842773,6.43877744674683,0.0,3.0,0.8059783577919,3.7983021736145,0.0,,2.67269611358643,0.0,2.83387994766235,1.0,0.274559199810028,8.59171581268311,0.5,2.71847081184387,-0.257948398590088,1.30667591094971
InChI%3D1S%2FC11H16ClO2PS3%2Fc1-3-13-15%2816%2C14-4-2%2918-9-17-11-7-5-10%2812%296-8-11%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,8.22684288024902,0.201358571648598,13.4328746795654,1418.84057617188,8.21018314361572,-0.194342568516731,1551.7314453125,5.11293649673462,0.833333313465118,6.14400005340576,0.0,0.0954204350709915,1910.88977050781,4.05038070678711,6.0,5.23523759841919,1798.82666015625,2.44117069244385,,4.0,0.0,2.58399653434753,4.01741123199463,1452.2431640625,2.27692127227783,0.335410207509995,2.57637596130371,3.26561498641968,0.0,708.0,0.0,1.54124927520752,0.5,2.90467572212219,0.0833333358168602,0.836242616176605,0.142258897423744,,2.60468912124634,0.333333343267441,1.41957592964172,0.478091448545456,0.0,307.0,0.0277777779847383,,,0.0655177310109138,3.89029359817505,51.2953643798828,0.0,3.0,0.0,6.37894535064697,42.2656745910645,5.63368225097656,58.8993225097656,850.070007324219,,49.6327514648438,,46.1238098144531,14.3969869613647,0.0,0.0,0.681429505348206,11.1060810089111,0.0,110.959999084473,0.0,,11.2886247634888,5.32517290115356,0.341792225837708,16.0555553436279,0.454545468091965,5.51069116592407,-0.258440911769867,9.15103435516357
InChI%3D1S%2FC14H4N2O2S2%2Fc15-5-9-10%286-16%2920-14-12%2818%298-4-2-1-3-7%288%2911%2817%2913%2814%2919-9%2Fh1-4H,6.01171875,-0.0961565524339676,14.2756567001343,1881.42578125,4.54733562469482,0.0597569458186626,2310.60913085938,3.71890878677368,0.800000011920929,2.49343585968018,0.0,-0.08978271484375,3404.0927734375,2.40251278877258,10.0,7.9914379119873,3657.9609375,1.52427458763123,0.0,0.0,0.0,0.96083414554596,6.77163600921631,2892.39599609375,3.89331889152527,0.0,5.76115036010742,6.67327117919922,0.0,724.0,0.331546127796173,4.09578990936279,0.0,10.3786191940308,0.175925925374031,2.90776705741882,0.417773127555847,0.0,0.0,12.7624530792236,1.26256453990936,0.0,0.0,306.0,0.168402776122093,0.0,0.0,0.346851021051407,2.72970271110535,34.5244216918945,0.508714139461517,0.0,0.0,3.99146032333374,29.6756954193115,5.61305141448975,47.0190200805664,296.059997558594,0.0,65.8111114501953,0.0,53.3403434753418,11.6245155334473,0.200000002980232,6.0,0.828878462314606,7.48245429992676,0.0,,0.0,2.0,6.50081920623779,4.19578075408936,0.486324965953827,14.9173555374146,0.444444447755814,14.3636169433594,-0.114097781479359,5.86903953552246
InChI%3D1S%2FAsH3O4%2Fc2-1%283%2C4%295%2Fh%28H3%2C2%2C3%2C4%2C5%29%2Fp-3,1.0,338.374053955078,4.5,15.4143323898315,0.0,0.0,15.0307598114014,0.0,1.0,,0.0,0.0,14.0874357223511,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,16.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,12.0,0.0,0.0,0.0,0.0,0.0,46.0090942382812,0.0,0.0,0.0,0.0,33.2377510070801,0.0,10.6468143463135,4.05000019073486,0.0,0.0,0.0,0.0,2.73203825950623,3.0,0.0,,0.948683321475983,0.0,86.25,0.0,1.0,0.0,0.0,1127.91345214844,5.0,0.5,0.0,-902.330749511719,0.0
InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,2.34375,-0.00918847601860762,5.11288404464722,270.770050048828,0.427994102239609,-0.000699272553902119,280.435668945312,0.242140486836433,0.333333343267441,1.5,0.0,-2.80631793430075e-05,309.035888671875,0.0286887660622597,6.0,1.89384686946869,183.180419921875,0.0,,0.0,0.0,0.0745356008410454,1.30671286582947,28.9534301757812,0.40824830532074,0.0,0.901047587394714,0.433012694120407,0.0,42.0,0.0,0.20412415266037,0.0,0.40824830532074,0.102062076330185,0.0,0.102062076330185,,0.0,0.0,0.288675129413605,0.0,0.0,45.0,0.0320750139653683,,,0.0143443830311298,0.086066298186779,7.77446889877319,0.0,0.0,,0.0745356008410454,7.33209180831909,0.0573775321245193,8.66418361663818,127.01000213623,,5.66418409347534,,1.33209192752838,3.83396482467651,0.0,0.0,0.456960737705231,2.13429045677185,0.0,20.2299995422363,0.0,,1.33554911613464,6.08364343643188,0.0549920089542866,5.14285707473755,0.25,3.04182171821594,-0.0175801925361156,0.756193578243256
InChI%3D1S%2FCBrN%2Fc2-1-3,2.0,-0.000206869022804312,2.70710682868958,73.8623504638672,0.0,0.0,51.1632652282715,0.0,1.0,0.0,0.0,0.0,20.2006053924561,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,46.6180801391602,0.0,0.0,0.0,0.0,7.81886053085327,0.0,7.75825214385986,2.01999998092651,0.0,0.0,0.0,0.0,2.91117453575134,0.0,0.0,0.642983555793762,1.20558726787567,0.0,23.7900009155273,0.0,0.0,0.439155042171478,0.0,0.11546678841114,3.0,0.5,0.0,-0.0575265251100063,0.0
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InChI%3D1S%2F3C6H5.Sn.H%2Fc3%2A1-2-4-6-5-3-1%3B%3B%2Fh3%2A1-5H%3B%3B,16.0555553436279,0.0,12.7279224395752,704.031494140625,1.15470051765442,0.0,701.635192871094,0.666666686534882,999.0009765625,14.222222328186,0.0,0.0,701.635192871094,0.0,0.0,4.5,350.817596435547,0.0,0.0,0.0,18.0,0.0,3.1819806098938,0.0,0.0,0.0,2.25,0.0,0.0,125999996928.0,0.0,0.0,0.0,0.0,0.375,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1640261632.0,0.111111111938953,0.0,0.0,0.0,0.0,115.686866760254,0.0,0.0,0.0,0.0,18.0,0.0,18.0,1258.01000976562,0.0,9.0,0.0,0.0,10.3923044204712,0.0,0.0,,6.0,0.0,0.0,0.0,0.0,3.46410155296326,0.0,0.0,19.0,0.999000012874603,0.0,0.0,2.0
InChI%3D1S%2FC18H26O2%2Fc1-13%282%2918-10-9-17%284%2C20-18%2916%2811-18%2919-12-15-8-6-5-7-14%2815%293%2Fh5-8%2C13%2C16H%2C9-12H2%2C1-4H3,5.32525968551636,-0.1067750826478,14.3804693222046,1370.97106933594,3.76619219779968,0.132175609469414,1636.99304199219,2.85960912704468,1.0,2.60302448272705,0.0,-0.0631379187107086,2461.25610351562,1.70617842674255,4.0,7.98821353912354,2071.79272460938,0.676883399486542,0.0,5.0,4.0,1.58112061023712,6.19156312942505,1477.51232910156,5.3557710647583,0.142258897423744,5.05755996704102,7.63768339157104,0.160557135939598,819.0,0.486932307481766,3.20818495750427,0.333333343267441,10.0710296630859,0.654243350028992,1.68083155155182,1.39050257205963,0.0,6.39328908920288,1.77103018760681,2.24775695800781,4.39169979095459,0.0926977023482323,345.0,0.366508632898331,2.0,0.0,0.747251510620117,3.44332981109619,21.5489387512207,0.827156782150269,4.0,0.0,4.40237998962402,23.3283672332764,5.40420722961426,36.988826751709,1924.02001953125,0.0,34.0991134643555,0.0,23.9925518035889,13.1090250015259,0.0,0.0,0.827644348144531,7.8144884109497,0.0,,0.0,0.0,7.06445741653442,7.78182458877563,0.332660377025604,14.9173555374146,0.5,10.0454368591309,-0.140425428748131,5.44647932052612
InChI%3D1S%2FC6H12N2S4%2Fc1-7%282%295%289%2911-12-6%2810%298%283%294%2Fh1-4H3,5.61224508285522,0.0841490626335144,9.723614692688,1310.77294921875,1.94427692890167,0.00510031124576926,1365.89172363281,1.28772461414337,0.75,5.32544374465942,0.0,-0.070487879216671,1562.30541992188,0.840137720108032,0.0,3.35349273681641,1346.36462402344,0.224719107151031,0.0,0.0,0.0,1.02779829502106,1.19245004653931,912.896911621094,2.41421365737915,0.0,0.799572467803955,1.19245004653931,0.0,226.0,0.580584764480591,0.607122421264648,0.0,1.2142448425293,0.0,0.222222223877907,0.0,0.0,0.0,0.333333343267441,1.13807117938995,2.52982211112976,0.0,122.0,0.0,0.0,2.0,0.0,2.79835605621338,37.2309875488281,0.471404522657394,0.0,0.0,2.04103374481201,24.8040046691895,1.99655795097351,38.0489349365234,397.059997558594,2.0,42.8407173156738,0.0,18.3510818481445,10.4639129638672,0.0,2.0,0.642698407173157,5.64440631866455,0.0,121.26000213623,0.0,0.0,5.23244476318359,0.0,0.177577093243599,12.0,0.428571432828903,0.0,-0.155359894037247,4.20304012298584
InChI%3D1S%2FC12H18N2O2%2Fc1-8-6-10%2816-12%2815%2913-3%297-9%282%2911%288%2914%284%295%2Fh6-7H%2C1-5H3%2C%28H%2C13%2C15%29,6.07438039779663,0.221973538398743,12.2925291061401,921.848571777344,1.83155691623688,-0.104654677212238,1033.14611816406,0.696482062339783,0.800000011920929,3.76923084259033,0.0,-0.0337714366614819,1394.52294921875,0.450664043426514,4.0,4.92679405212402,1395.05151367188,0.169980317354202,1.0,2.0,0.0,0.677049815654755,4.26518583297729,1136.58337402344,2.61187124252319,0.0,2.198317527771,4.71788215637207,0.0,450.0,0.120451420545578,1.79931449890137,0.0,4.89630651473999,0.0555555559694767,0.863933205604553,0.182469829916954,0.0,2.74640130996704,4.38093566894531,1.40864825248718,7.68199014663696,0.0,214.0,0.020833333954215,1.0,1.0,0.0594887882471085,1.09283721446991,18.268913269043,0.268245965242386,0.0,1.0,1.8691246509552,17.8272018432617,1.56872057914734,24.8779563903809,916.039978027344,0.0,25.4913864135742,0.0,24.1590156555176,10.4045896530151,0.0,1.0,0.865017592906952,5.07540988922119,0.5,45.060001373291,0.0,0.0,3.90834641456604,0.5,0.361986547708511,14.0625,0.444444447755814,5.60977554321289,-0.314765930175781,2.31221318244934
InChI%3D1S%2FC7H6N2O4%2Fc8-6-3-4%289%2812%2913%291-2-5%286%297%2810%2911%2Fh1-3H%2C8H2%2C%28H%2C10%2C11%29,4.48148155212402,0.0233176965266466,10.0080718994141,555.133056640625,0.858450591564178,-0.0592423751950264,628.626892089844,0.466823786497116,0.75,2.72108840942383,1.0,0.036413986235857,830.966979980469,0.211075484752655,5.0,4.07534074783325,761.833862304688,0.0781631097197533,1.0,0.0,0.0,0.312949061393738,3.05712747573853,480.485900878906,2.486496925354,0.0,1.92928433418274,3.18600940704346,0.0,246.0,0.0496550165116787,1.22185516357422,0.0,3.51411080360413,0.0680413842201233,0.868330419063568,0.146608799695969,0.0,0.0,3.14734530448914,1.20511829853058,0.0,0.0,135.0,0.0240562614053488,0.0,0.0,0.0366753078997135,0.551549732685089,16.8178520202637,0.398974478244781,0.0,0.0,0.561210513114929,15.1034860610962,0.494060397148132,21.5420475006104,205.059997558594,0.0,21.4876613616943,0.0,18.4560260772705,6.42857313156128,1.30139529705048,1.0,0.731397449970245,3.29319500923157,0.0,97.4599990844727,0.0,3.0,2.33381581306458,1.65096366405487,0.273471415042877,11.0769233703613,0.428571432828903,6.83080291748047,-0.0995837524533272,1.4763765335083
InChI%3D1S%2FC14H14Cl2N2O%2Fc1-2-7-19-14%289-18-6-5-17-10-18%2912-4-3-11%2815%298-13%2812%2916%2Fh2-6%2C8%2C10%2C14H%2C1%2C7%2C9H2,7.69526624679565,0.0162620153278112,13.6649255752563,1304.86437988281,2.66158413887024,0.082661084830761,1477.19299316406,1.52466058731079,0.800000011920929,4.5,1.0,-0.103683397173882,1940.74572753906,1.00441408157349,6.0,6.14264965057373,1833.34228515625,0.518423974514008,0.0,4.0,1.0,0.677426218986511,5.03637409210205,1696.07177734375,2.16528463363647,0.0,3.3944194316864,3.51384210586548,0.144337564706802,721.0,0.0786107331514359,2.46581244468689,0.0,4.36996507644653,0.170103460550308,1.52085471153259,0.234292045235634,2.0,1.90865612030029,3.14734530448914,1.03125095367432,0.718608200550079,0.079056940972805,280.0,0.0799579620361328,1.0,1.0,0.100718222558498,1.22619640827179,35.9199523925781,0.164266422390938,5.0,0.0,1.72813856601715,25.3985843658447,1.8248518705368,35.6617698669434,1102.05004882812,0.0,35.6408004760742,0.0,42.4930610656738,12.2526407241821,0.0,0.0,0.614713251590729,7.06551456451416,0.0,,0.0,0.0,5.35523653030396,9.37767028808594,0.386661142110825,15.3900003433228,0.444444447755814,11.8114175796509,-0.240159466862679,3.65130186080933
InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,2.0,-0.00265132472850382,2.70710682868958,81.0053176879883,0.0,0.0,56.6020469665527,0.0,1.0,0.0,2.0,0.0,23.3460159301758,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,10.7127532958984,0.0,0.0,0.0,0.0,3.95173740386963,0.0,2.95173740386963,19.0100002288818,0.0,0.0,0.0,0.0,2.41835045814514,0.0,0.0,0.716221928596497,1.06290197372437,0.0,0.0,0.0,0.0,0.462910056114197,0.0,0.0278811901807785,3.0,0.5,0.0,-0.0112892696633935,0.0
InChI%3D1S%2FC10H7NO2%2Fc12-11%2813%2910-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H,4.02216053009033,-0.0162229556590319,9.25914859771729,698.903930664062,1.3675183057785,-0.0115078771486878,813.083618164062,0.900191307067871,1.0,1.91999995708466,0.0,-0.00129119679331779,1100.84362792969,0.399133712053299,8.0,4.48649168014526,1024.65747070312,0.210860431194305,0.0,0.0,0.0,0.257319629192352,3.81595873832703,652.684997558594,1.88458144664764,0.0,3.07484126091003,3.02254009246826,0.0,226.0,0.0534484498202801,1.70910620689392,0.0,4.2090048789978,0.151374712586403,1.1527236700058,0.24254684150219,0.0,0.0,2.38110160827637,0.772165536880493,0.0,0.0,130.0,0.0518340393900871,0.0,0.0,0.068462461233139,0.584611296653748,14.9089260101318,0.259679704904556,0.0,0.0,0.79638934135437,15.2731170654297,0.87075275182724,20.7710227966309,285.029998779297,0.0,20.8269233703613,0.0,17.4911079406738,6.80516195297241,0.5,0.0,0.840919554233551,3.91012239456177,0.0,34.1399993896484,0.0,2.0,2.75538396835327,8.73702907562256,0.0570435300469398,9.55102062225342,0.5,10.127366065979,0.000557311635930091,1.96331775188446
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InChI%3D1S%2FC25H28O3%2Fc1-4-27-22-15-13-21%2814-16-22%2925%282%2C3%2919-26-18-20-9-8-12-24%2817-20%2928-23-10-6-5-7-11-23%2Fh5-17H%2C4%2C18-19H2%2C1-3H3,11.4075002670288,-0.0238341130316257,19.8217792510986,1737.19714355469,2.99976396560669,0.0377779640257359,1961.212890625,1.84432637691498,1.0,7.33506965637207,0.0,-0.0549494549632072,2588.88305664062,1.02273321151733,16.0,9.36515808105469,2489.35864257812,0.603829324245453,0.0,6.0,0.0,1.36241543292999,7.46414279937744,2123.67895507812,3.74524021148682,0.176776692271233,5.6310772895813,5.30019283294678,0.0,2492.0,0.201184466481209,3.70964646339417,0.400594353675842,5.92872953414917,0.268728733062744,2.59251117706299,0.290612131357193,0.0,7.11540079116821,1.9222846031189,2.01131105422974,2.53436899185181,0.0,814.0,0.087630569934845,3.0,0.0,0.0693057775497437,1.82908844947815,30.3234062194824,0.348461717367172,3.0,0.0,2.1013240814209,31.9925518035889,1.89715969562531,42.988826751709,2608.03002929688,0.0,42.6530113220215,0.0,36.6567344665527,16.8516178131104,0.0,0.0,0.652463972568512,9.69602966308594,0.0,27.6900005340576,0.0,0.0,7.39659214019775,21.7277736663818,0.433087289333344,22.6800003051758,0.5,18.0246696472168,-0.223544538021088,4.55578422546387
InChI%3D1S%2FC6H4Cl2N2O2%2Fc7-4-1-3%2810%2811%2912%292-5%288%296%284%299%2Fh1-2H%2C9H2,3.80622839927673,-0.0212455000728369,9.30096530914307,671.283203125,1.15187275409698,-0.033577099442482,759.587097167969,0.591205477714539,0.5,2.25,0.0,-0.0715056657791138,1009.60852050781,0.284130305051804,6.0,4.08701467514038,904.378234863281,0.0723724663257599,0.0,0.0,0.0,0.511299014091492,2.58578085899353,485.589569091797,2.66998910903931,0.0,1.98182582855225,2.97765898704529,0.0,188.0,0.106913715600967,1.08014357089996,0.0,4.23471641540527,0.0555555559694767,0.420854866504669,0.198741674423218,2.0,0.0,3.53277564048767,1.16385459899902,0.0,0.0,110.0,0.020833333954215,0.0,0.0,0.0685906410217285,0.94173264503479,29.6944217681885,0.438832193613052,0.0,0.0,1.09986865520477,17.3427772521973,1.14176058769226,26.910343170166,124.059997558594,0.0,31.6846027374268,0.0,29.1615123748779,7.26354789733887,0.5,0.0,0.563072204589844,3.66602420806885,0.0,60.1599998474121,0.0,2.0,2.89460110664368,0.5,0.135993793606758,10.0833330154419,0.333333343267441,5.11154460906982,0.000715754518751055,1.90005350112915
InChI%3D1S%2FC16H18N4O7S%2Fc1-25-12-8-13%2826-2%2918-15%2817-12%2919-16%2822%2920-28%2823%2C24%299-10-6-4-5-7-11%2810%2914%2821%2927-3%2Fh4-8H%2C9H2%2C1-3H3%2C%28H2%2C17%2C18%2C19%2C20%2C22%29,11.4075002670288,0.59689736366272,20.7338409423828,1740.57543945312,2.69823408126831,-0.703916966915131,1979.82788085938,1.69896376132965,1.0,7.65052080154419,3.0,0.746209442615509,2709.419921875,0.9185471534729,5.0,8.94894886016846,2685.04223632812,0.492772251367569,1.0,1.0,0.0,0.840790271759033,7.49246788024902,2642.88720703125,4.00450420379639,0.0510949455201626,5.39859533309937,7.04836750030518,0.0,2240.0,0.041490912437439,3.64358472824097,0.360562384128571,8.68505859375,0.151374712586403,2.25767683982849,0.251375645399094,0.0,2.30076956748962,5.03232908248901,2.64660596847534,3.53539276123047,0.0,633.0,0.0422115363180637,3.0,0.0,0.0517708286643028,1.22102105617523,40.9889869689941,0.164266422390938,1.0,1.0,1.68742859363556,41.7160797119141,1.77934956550598,52.1403656005859,1453.11999511719,0.0,55.3205757141113,0.0,61.4680061340332,15.699312210083,1.31037068367004,2.0,0.74068409204483,8.61942958831787,1.73205077648163,,2.38110160827637,3.0,6.16586446762085,4.39190816879272,1.06620156764984,24.2711067199707,0.5,9.80857467651367,-0.779549896717072,3.97224426269531
InChI%3D1S%2FCClN%2Fc2-1-3,2.0,0.00706765288487077,2.70710682868958,47.3094863891602,0.0,0.0,32.8861351013184,0.0,1.0,0.0,0.0,0.0,13.36851978302,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,11.0727415084839,0.0,0.0,0.0,0.0,4.11792278289795,0.0,3.44227266311646,2.01999998092651,0.0,0.0,0.0,0.0,2.08110690116882,0.0,0.0,0.735851228237152,0.790553510189056,0.0,23.7900009155273,0.0,0.0,0.253546267747879,0.0,0.127181217074394,3.0,0.5,0.0,-0.0706582590937614,0.0
InChI%3D1S%2FC15H12F2N3Si%2Fc16-12-1-5-14%286-2-12%2921%2811-20-10-18-9-19-20%2915-7-3-13%2817%294-8-15%2Fh1-10H%2C11H2,7.51300716400146,0.0073405560106039,14.6564893722534,1149.76879882812,4.53839540481567,0.00651648081839085,1334.36315917969,3.46967554092407,1.0,4.26035499572754,0.0,0.0237545687705278,1803.46496582031,2.2895667552948,5.0,7.41226863861084,1728.79504394531,1.40211200714111,0.0,0.0,7.0,0.98254805803299,5.82879686355591,1592.57690429688,2.58604741096497,0.0,4.62664175033569,3.69925904273987,0.144337564706802,925.0,0.176776692271233,3.11371231079102,0.0,5.05335521697998,0.268728733062744,2.17678999900818,0.321817278862,0.0,0.0,1.53261888027191,1.25089049339294,0.0,0.0298142395913601,346.0,0.0809346437454224,0.0,0.0,0.144024193286896,2.27472257614136,29.5519638061523,0.136082768440247,1.0,0.0,3.15866279602051,29.3695545196533,3.89306855201721,41.6260566711426,876.059997558594,0.0,39.2444381713867,0.0,33.9027099609375,12.1555290222168,0.0,1.0,,8.24893474578857,0.0,,0.5,0.0,7.12454414367676,14.3924131393433,0.344862997531891,15.8790168762207,0.5,14.4207906723022,-0.186039105057716,5.94784021377563
InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,3.11111116409302,0.0,5.81999111175537,387.989349365234,0.589121699333191,0.0,404.009490966797,0.335167527198792,0.666666686534882,1.79999995231628,1.0,0.0,453.287109375,0.0823979601264,6.0,2.30209517478943,327.250152587891,0.0261891391128302,0.0,0.0,0.0,0.096225045621395,1.59538793563843,119.919326782227,0.492799282073975,0.0,1.10517168045044,0.594861328601837,0.0,64.0,0.0,0.348461717367172,0.0,0.492799282073975,0.102062076330185,0.144337564706802,0.0721687823534012,0.0,2.00414514541626,0.0,0.20412415266037,0.5,0.0,60.0,0.0320750139653683,0.0,0.0,0.0185185186564922,0.179152488708496,8.0,0.0,0.0,0.0,0.174792468547821,8.0,0.119434997439384,9.0,200.0,0.0,7.0,0.0,3.0,4.67120838165283,0.0,0.0,0.864949405193329,2.60760712623596,0.0,0.0,0.0,0.0,1.6148077249527,7.73231601715088,0.0,6.125,0.400000005960464,3.96540641784668,0.0,1.03527474403381
InChI%3D1S%2FC16H22ClNO3%2Fc1-4-12-8-7-9-13%285-2%2916%2812%2918%2814%2819%2910-17%2911-15%2820%2921-6-3%2Fh7-9H%2C4-6%2C10-11H2%2C1-3H3,9.90397834777832,-0.0641415268182755,15.8280630111694,1353.05261230469,2.40588784217834,0.222382694482803,1533.67407226562,1.60089433193207,0.800000011920929,5.28979587554932,2.0,-0.224290192127228,2049.28735351562,0.910751640796661,4.0,6.61249589920044,2320.94677734375,0.45286962389946,0.0,6.0,2.0,0.462558060884476,5.21059322357178,2265.66381835938,2.78817558288574,0.0,4.04826259613037,4.64399576187134,0.0,888.0,0.088229551911354,2.64796280860901,0.0,6.87403726577759,0.0680413842201233,1.52387678623199,0.135508760809898,1.0,5.30713558197021,4.25141477584839,1.10490465164185,3.52267241477966,0.0,296.0,0.0240562614053488,1.0,1.0,0.0447789765894413,1.15230226516724,31.3961486816406,0.252697080373764,5.0,0.0,1.76410114765167,24.7786617279053,2.22228002548218,32.2727813720703,1429.05004882812,0.0,40.1422080993652,0.0,42.2249526977539,13.5734367370605,0.200000002980232,2.0,0.876177489757538,7.7458233833313,0.63245552778244,46.6100006103516,0.0,2.0,4.81777048110962,7.29205322265625,0.542907118797302,19.0476188659668,0.444444447755814,14.2187824249268,-0.286323249340057,3.47140550613403
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%29,6.96320009231567,0.360099762678146,12.9578189849854,1207.44067382812,2.44198513031006,-0.304866284132004,1369.88317871094,1.7319929599762,1.0,3.99583768844604,0.0,0.23638890683651,1816.08374023438,1.05641639232635,6.0,5.9191722869873,1636.10144042969,0.691300928592682,1.0,2.0,1.0,0.453836262226105,4.6585807800293,1359.87475585938,2.09335231781006,0.0,3.6934642791748,3.1781849861145,0.096225045621395,676.0,0.020833333954215,2.60328769683838,0.0,4.05087852478027,0.272165536880493,1.99047183990479,0.415355086326599,0.0,1.94455397129059,3.74492192268372,1.03025674819946,1.78201687335968,0.0360843911767006,326.0,0.0818603560328484,1.0,0.0,0.114694587886333,0.842056930065155,26.7566547393799,0.0833333358168602,2.0,1.0,1.13996815681458,24.3329582214355,1.31128811836243,33.6354637145996,990.059997558594,1.0,30.5012989044189,0.0,26.6618537902832,11.2510347366333,0.0,1.0,0.845387399196625,6.81867361068726,0.5,,1.5,0.0,5.03118896484375,3.76916909217834,0.420452952384949,14.4099721908569,0.5,7.94180536270142,-0.405461221933365,3.67008090019226
InChI%3D1S%2FC9H10Cl2N2O2%2Fc1-13%2815-2%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,5.91499996185303,-0.0297609008848667,11.4222850799561,867.3154296875,1.11445260047913,0.108924016356468,957.790771484375,0.699345469474792,0.800000011920929,3.81096410751343,0.0,-0.0737990215420723,1227.57019042969,0.341015696525574,6.0,5.02725315093994,1122.13122558594,0.161826550960541,1.0,0.0,0.0,0.53787088394165,3.03359055519104,770.507629394531,2.66405010223389,0.0,2.16881251335144,2.79942178726196,0.0,394.0,0.125400274991989,1.33240854740143,0.0,3.42391967773438,0.0680413842201233,0.785817086696625,0.184195280075073,2.0,1.03570473194122,2.40685200691223,1.14693319797516,1.66633629798889,0.0,204.0,0.0240562614053488,1.0,1.0,0.0653127580881119,1.11230373382568,32.6944198608398,0.333333343267441,0.0,1.0,0.889656066894531,20.7858657836914,0.936864912509918,30.4366092681885,415.059997558594,0.0,38.1765632629395,0.0,22.3388557434082,9.74972629547119,0.0,1.0,0.837151050567627,4.80439043045044,0.333333343267441,45.060001373291,0.0,0.0,3.50465774536133,1.65096366405487,0.352709263563156,13.0666666030884,0.444444447755814,6.4474196434021,-0.191585466265678,2.42682385444641
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InChI%3D1S%2FC12H11Cl2N3O2%2Fc13-9-1-2-10%2811%2814%295-9%2912%2818-3-4-19-12%296-17-8-15-7-16-17%2Fh1-2%2C5%2C7-8H%2C3-4%2C6H2,5.78000020980835,-0.036921925842762,13.2946825027466,1334.40026855469,2.91507625579834,0.112313844263554,1578.75598144531,1.63957619667053,0.800000011920929,2.88000011444092,0.0,-0.0099572381004691,2251.54858398438,1.09604012966156,5.0,6.98735857009888,2078.9697265625,0.55140894651413,0.0,3.0,1.0,0.781547605991364,6.16994380950928,1976.88977050781,3.19980955123901,0.0294627826660872,3.9836163520813,5.90913867950439,0.269337564706802,660.0,0.100940354168415,2.98522782325745,0.5,7.26711702346802,0.330660581588745,1.86952304840088,0.415894269943237,2.0,0.0,1.65096366405487,1.45614206790924,0.0,0.0975683629512787,286.0,0.113880850374699,2.0,1.0,0.136699184775352,1.46335124969482,37.0544090270996,0.260110020637512,5.0,0.0,2.32610321044922,27.4227561950684,2.4907500743866,41.9586868286133,954.070007324219,0.0,39.6925430297852,0.0,52.5285339355469,11.7990818023682,0.0,0.0,0.637939214706421,6.8778018951416,0.0,,0.5,0.0,5.35858964920044,7.40685415267944,0.556942045688629,13.9591836929321,0.444444447755814,8.03965854644775,-0.32766792178154,3.77241659164429
InChI%3D1S%2FC9H12NO5PS%2Fc1-7-6-8%284-5-9%287%2910%2811%2912%2915-16%2817%2C13-2%2914-3%2Fh4-6H%2C1-3H3,6.25,0.348315328359604,13.0520420074463,796.617309570312,2.09586048126221,-0.233015611767769,900.247680664062,1.16360104084015,0.800000011920929,4.0,0.0,-0.00694260140880942,1205.74035644531,0.720294833183289,5.0,5.68915414810181,1163.7509765625,0.413613945245743,0.0,1.0,0.0,1.22706735134125,3.9424901008606,913.38818359375,3.5762243270874,0.111803397536278,2.40138983726501,4.84273242950439,0.0,540.0,0.0480260848999023,1.72493016719818,1.5,4.54367780685425,0.0680413842201233,0.984835684299469,0.155437618494034,0.0,2.07639455795288,1.65096366405487,1.83601915836334,2.36193585395813,0.0,233.0,0.0240562614053488,3.0,0.0,0.0446354746818542,2.21410799026489,33.0105018615723,0.232307806611061,0.0,0.0,2.25105738639832,32.4600944519043,1.68820190429688,41.1643333435059,569.080017089844,0.0,37.6506958007812,1.0,31.6485385894775,11.2868919372559,0.5,0.0,0.829289317131042,7.13374519348145,0.825481832027435,103.730003356934,0.0,2.0,6.25799083709717,1.65096366405487,0.470208436250687,15.0588235855103,0.444444447755814,5.85380077362061,-0.380379468202591,4.47626686096191
InChI%3D1S%2FC11H21NOS%2Fc1-3-12%2811%2813%2914-4-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,6.47750854492188,0.13592617213726,10.3889055252075,964.311828613281,2.82641243934631,-0.0589711889624596,1049.00427246094,1.89902973175049,1.0,3.59183669090271,0.0,-0.0123607590794563,1281.53381347656,0.932142496109009,0.0,4.20165205001831,1282.19982910156,0.497749954462051,0.0,4.0,6.0,0.332189947366714,3.43205499649048,1063.06201171875,1.4800351858139,0.0,2.11403369903564,2.53214144706726,0.0,312.0,0.0912870913743973,1.08106076717377,0.0,2.84669256210327,0.102062076330185,0.597758710384369,0.0589255653321743,0.0,3.22427701950073,0.5,0.538451671600342,1.17348229885101,0.0,166.0,0.102062076330185,0.0,1.0,0.0456435456871986,0.930532336235046,21.2622108459473,0.164266422390938,7.0,0.0,1.62101149559021,18.1702175140381,1.89332687854767,24.3916702270508,1043.03002929688,1.0,22.8344020843506,0.0,23.670093536377,10.1073045730591,0.0,1.0,0.763494312763214,6.71126556396484,0.0,45.6100006103516,0.0,1.0,4.99203586578369,7.47801208496094,0.206883445382118,12.0714282989502,0.5,5.72054958343506,-0.173496082425117,3.62861251831055
InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,1.33333337306976,0.031750425696373,3.5773503780365,228.361831665039,0.0,0.0,194.132553100586,0.0,1.0,,0.0,0.0,135.155410766602,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.4578629732132,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.577350258827209,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,62.6835975646973,0.0,0.0,0.0,0.0,12.5561504364014,0.0,47.9866561889648,4.03000020980835,0.0,0.0,0.0,0.0,4.80909824371338,0.0,0.0,0.487032920122147,2.4432008266449,0.0,0.0,0.0,0.0,3.31373596191406,0.0,0.129209727048874,4.0,0.5,0.0,-0.09635528922081,0.0
InChI%3D1S%2FC6H3Cl4N%2Fc7-5-3-1-2-4%2811-5%296%288%2C9%2910%2Fh1-3H,3.1640625,-0.0379353202879429,8.48312759399414,797.747131347656,1.04569065570831,0.115531235933304,889.320190429688,0.757674813270569,0.666666686534882,2.5,1.0,-0.0812270641326904,1154.87866210938,0.24280709028244,4.0,3.16114091873169,914.636352539062,0.165980935096741,0.0,1.0,0.0,1.90415191650391,2.22068309783936,587.211547851562,2.21394371986389,0.364465743303299,1.76329302787781,2.48772692680359,0.0,148.0,0.248977497220039,0.662478983402252,0.0,3.2981743812561,0.0833333358168602,0.426776707172394,0.125,4.0,0.0,0.5,1.7990380525589,0.0,0.0,89.0,0.0215165745466948,0.0,0.0,0.035155788064003,1.43480038642883,42.2110023498535,0.433012694120407,0.0,0.0,1.4123170375824,19.1393203735352,1.61534452438354,49.8860397338867,86.0500030517578,0.0,30.2516899108887,0.0,24.613899230957,8.2148380279541,0.0,0.0,0.609693706035614,4.20901727676392,0.0,,0.0,0.0,4.51179122924805,2.38110160827637,0.240633562207222,9.09090900421143,0.400000005960464,3.30192732810974,-0.139710411429405,1.79692077636719
InChI%3D1S%2FC10H18N4O4S3%2Fc1-7%2819-5%2911-17-9%2815%2913%283%2921-14%284%2910%2816%2918-12-8%282%2920-6%2Fh1-6H3,11.5520000457764,0.20611684024334,16.4138488769531,1341.61596679688,1.43757474422455,-0.0712106227874756,1395.75463867188,0.721085786819458,1.0,9.58579921722412,2.0,0.17953260242939,1618.982421875,0.427973181009293,0.0,6.30984163284302,1580.68005371094,0.212782487273216,0.0,2.0,0.0,1.16998076438904,3.12315368652344,1414.15063476562,3.20057320594788,0.0,2.3307478427887,2.72750449180603,0.0,1140.0,0.0912870913743973,1.4548054933548,0.16666667163372,3.48418974876404,0.0,0.624482095241547,0.0,0.0,0.0,1.17598414421082,1.52015936374664,5.14380168914795,0.0,416.0,0.0,2.0,2.0,0.0,1.66264796257019,43.9210891723633,0.333333343267441,0.0,2.0,1.13448333740234,34.3384819030762,0.998708009719849,44.6973533630371,1024.10998535156,3.0,46.1549682617188,0.0,33.7734718322754,15.0960817337036,0.16666667163372,4.0,0.790872693061829,8.74017906188965,1.15470051765442,159.699996948242,0.125,2.0,6.67671966552734,0.0,0.605052053928375,21.0,0.5,0.0,-0.452640533447266,3.97332954406738
InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-4-2-3-5-7%286%299%2Fh2-5%2C9H%2C1H3,4.13265323638916,0.106573946774006,8.26758480072021,471.500305175781,0.756208419799805,-0.161003842949867,517.327819824219,0.424472123384476,1.0,2.21453285217285,1.0,0.117230847477913,646.600219726562,0.131597489118576,5.0,3.55267763137817,574.255432128906,0.0500529184937477,1.0,0.0,0.0,0.17838516831398,2.49305462837219,341.733489990234,1.5687084197998,0.0,1.62917327880859,2.29240942001343,0.0,152.0,0.0306620299816132,0.672679245471954,0.0,2.61361408233643,0.0833333358168602,0.319417029619217,0.131445854902267,0.0,0.80820620059967,2.38110160827637,0.607487261295319,1.04004192352295,0.0,99.0,0.0277777779847383,1.0,0.0,0.0263114888221025,0.367900490760803,13.3234071731567,0.19245009124279,0.0,0.0,0.404318660497665,12.3283681869507,0.365237325429916,16.1028366088867,251.029998779297,0.0,16.6567363739014,0.0,13.2093982696533,6.07311105728149,0.25,1.0,0.824077904224396,3.11745357513428,0.70710676908493,46.5299987792969,0.0,1.0,2.00873064994812,3.96540641784668,0.340864390134811,9.09090900421143,0.5,5.55315780639648,-0.202411592006683,1.30935895442963
InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,1.33333337306976,0.0365601144731045,3.5773503780365,177.885971069336,0.0,0.0,151.20263671875,0.0,1.0,,0.0,0.0,105.975578308105,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.841697573661804,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.577350258827209,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,27.1382598876953,0.0,0.0,0.0,0.0,8.85521221160889,0.0,26.1382598876953,4.03000020980835,0.0,0.0,0.0,0.0,3.97903060913086,0.0,0.0,0.623540103435516,1.96396100521088,0.0,0.0,0.0,0.0,2.22692251205444,0.0,0.146240457892418,4.0,0.5,0.0,-0.109680347144604,0.0
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%29,6.18549346923828,0.152023047208786,14.0436058044434,1372.60510253906,2.12812280654907,-0.183246836066246,1568.55883789062,1.27753162384033,1.0,4.23140478134155,0.0,0.144401669502258,2181.29443359375,0.815415441989899,9.0,6.21194410324097,2038.53979492188,0.335400491952896,0.0,2.0,0.0,0.870458662509918,5.23253726959229,1713.87609863281,3.43296551704407,0.0361295826733112,3.46826529502869,5.32456398010254,0.0,722.0,0.0830857455730438,2.79305267333984,0.0,6.08337831497192,0.151374712586403,1.05802440643311,0.309195280075073,0.0,1.73987793922424,2.60639142990112,2.26496386528015,2.90183520317078,0.0,306.0,0.0422115363180637,0.0,0.0,0.0762082859873772,1.23224484920502,28.1166439056396,0.348461717367172,0.0,0.0,1.48014712333679,29.893159866333,1.45091581344604,38.7982025146484,814.070007324219,0.0,37.8885307312012,0.0,34.2134399414062,11.0421352386475,0.5,0.0,0.612441122531891,6.40692186355591,0.0,106.349998474121,1.5,2.0,5.09433889389038,3.12415194511414,0.347420930862427,15.3900003433228,0.5,7.8993673324585,-0.224305689334869,3.15368890762329
InChI%3D1S%2FC15H16F5NO2S2%2Fc1-6%282%295-7-8%2813%2822%2924-3%2910%2812%2816%2917%2921-11%2815%2818%2C19%2920%299%287%2914%2823%2925-4%2Fh6%2C12H%2C5H2%2C1-4H3,9.27392292022705,-0.0663617625832558,19.5245800018311,1735.22204589844,3.13783168792725,0.26993465423584,2032.34765625,2.4225537776947,1.0,5.48960304260254,2.0,-0.124661579728127,2895.697265625,1.64914071559906,2.0,7.78815793991089,3412.11279296875,0.941136837005615,0.0,4.0,1.0,1.16746771335602,6.19296550750732,3591.3857421875,5.19197750091553,0.0134987309575081,5.5895562171936,8.1011791229248,0.0,1278.0,0.169986292719841,4.26201963424683,0.0,13.5869464874268,0.0453609228134155,2.69234395027161,0.133322894573212,0.0,1.26491105556488,15.1628198623657,3.19125032424927,8.76601886749268,0.0,315.0,0.0139754246920347,0.0,0.0,0.03891396895051,1.84358870983124,46.6746520996094,0.822137475013733,1.0,0.0,2.78801798820496,35.5846214294434,3.97697925567627,55.6983947753906,1081.09997558594,2.0,59.3024444580078,0.0,78.2380828857422,15.4648294448853,0.16666667163372,2.0,0.843711912631989,9.48825645446777,0.0,,0.0,2.0,7.01187181472778,0.0,0.857136726379395,23.0400009155273,0.5,4.05879878997803,-0.430049121379852,4.34520292282104
InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,3.3950617313385,-0.149364098906517,9.46410179138184,1161.49096679688,3.38137316703796,-0.0746820494532585,1349.00231933594,1.95223665237427,0.25,1.5625,0.0,-3.46944695195361e-18,1878.3134765625,0.998824298381805,0.0,4.97606754302979,1810.26770019531,0.28571429848671,0.0,0.0,6.0,1.30930733680725,2.87293410301208,871.111022949219,3.64273452758789,0.0,1.65868926048279,4.97606754302979,0.0,174.0,0.857142865657806,0.829344630241394,0.0,7.01965713500977,0.0370370373129845,0.222222223877907,0.222222223877907,6.0,0.0,9.1254653930664,1.15470051765442,0.0,0.0,102.0,0.0370370373129845,0.0,0.0,0.251976311206818,4.48108768463135,58.2765197753906,0.666666686534882,0.0,0.0,6.42127370834351,23.7104244232178,9.34938430786133,41.4208488464355,192.059997558594,0.0,90.6973724365234,0.0,69.986946105957,10.2674617767334,0.0,0.0,0.532800793647766,5.92792224884033,0.0,0.0,0.0,0.0,5.69027423858643,0.0,0.298728197813034,10.0833330154419,0.200000002980232,0.0,3.46944695195361e-18,5.8567099571228
InChI%3D1S%2FC17H21ClN2O2S%2Fc1-11-15%2812-7-9-13%2818%2910-8-12%2923-17%2822%2920%2811%2916%2821%2919-14-5-3-2-4-6-14%2Fh7-11%2C14-15H%2C2-6H2%2C1H3%2C%28H%2C19%2C21%29,7.92000007629395,0.294597148895264,16.3969764709473,1824.99157714844,4.58054256439209,-0.258606433868408,2147.73315429688,3.05255317687988,0.857142865657806,4.15879011154175,0.0,0.110896676778793,3001.85205078125,1.60999727249146,5.0,8.33642578125,2868.939453125,1.00985050201416,1.0,1.0,8.0,0.988576531410217,7.12530994415283,2497.15112304688,3.59075164794922,0.0,5.19036340713501,6.22367143630981,0.078567422926426,1238.0,0.241781085729599,3.22558522224426,0.0,8.03916931152344,0.433252096176147,2.25192809104919,0.63140082359314,1.0,1.59977662563324,6.71446418762207,1.5705144405365,2.43554353713989,0.0912870913743973,478.0,0.349681824445724,0.0,1.0,0.375352025032043,2.31317949295044,39.1094207763672,0.367893666028976,5.0,1.0,3.3968391418457,31.7864189147949,3.8081693649292,49.5980377197266,1610.06005859375,1.0,48.5722770690918,0.0,46.444953918457,14.6855134963989,0.25,2.0,0.697896659374237,9.33859729766846,0.0,,0.0,1.0,7.71669626235962,8.24514579772949,0.37355563044548,17.8111991882324,0.461538463830948,14.9977378845215,-0.308638036251068,6.12692928314209
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InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%295-7%286%292%2Fh3-5%2C9H%2C1-2H3,2.72222232818604,-0.0144942896440625,6.85337114334106,441.837127685547,0.725598752498627,0.00738464342430234,477.986541748047,0.430706411600113,0.666666686534882,1.70414197444916,0.0,0.00387056428007782,601.582214355469,0.136375516653061,4.0,2.86036610603333,459.842041015625,0.0240562614053488,1.0,2.0,0.0,0.363210737705231,1.81676292419434,155.813430786133,1.47827804088593,0.0,1.33160018920898,1.55802857875824,0.0,84.0,0.0833333358168602,0.504473328590393,0.0,2.07593297958374,0.0680413842201233,0.0680413842201233,0.20412415266037,0.0,2.18224716186523,1.65096366405487,0.760079681873322,3.14734530448914,0.0,67.0,0.0240562614053488,0.0,0.0,0.0588708110153675,0.69114488363266,9.77446937561035,0.16666667163372,0.0,0.0,0.549603521823883,9.33209228515625,0.577073276042938,12.6641836166382,289.010009765625,0.0,10.6641836166382,0.0,4.66418409347534,5.67926454544067,0.0,0.0,0.678546965122223,2.96164059638977,0.0,20.2299995422363,0.0,0.0,2.26856184005737,1.65096366405487,0.0577729977667332,7.11111116409302,0.400000005960464,5.85380077362061,-0.0197718162089586,1.49049186706543
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InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,5.76000022888184,0.0902719870209694,7.98312759399414,450.91650390625,0.294998288154602,0.0347242802381516,435.928314208984,0.167138949036598,0.75,5.53086423873901,1.0,-0.0830821320414543,451.004272460938,0.0954124182462692,0.0,2.54611206054688,377.007293701172,0.025000000372529,1.0,1.0,0.0,0.314686119556427,0.977283895015717,265.070159912109,0.98559856414795,0.0,0.721404492855072,0.643950521945953,0.0,141.0,0.0,0.402368932962418,0.0,0.638071179389954,0.0,0.0833333358168602,0.0,0.0,0.0,0.333333343267441,0.577350258827209,2.21041893959045,0.0,96.0,0.0,1.0,0.0,0.0,0.444746911525726,18.3966674804688,0.0,0.0,2.0,0.195091232657433,14.0557765960693,0.135339453816414,16.3291130065918,271.049987792969,1.0,13.6323146820068,0.0,8.66633987426758,6.97463417053223,0.0,2.0,0.908526837825775,3.84184956550598,0.5,79.4800033569336,0.333333343267441,0.0,2.41096806526184,0.0,0.279083609580994,10.0,0.428571432828903,0.0,-0.215917870402336,1.40790450572968
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InChI%3D1S%2FC11H23NOS%2Fc1-6-14-11%2813%2912%287-9%282%293%298-10%284%295%2Fh9-10H%2C6-8H2%2C1-5H3,7.3125,0.144861578941345,11.13782787323,906.892700195312,1.89851129055023,-0.0708579793572426,948.465698242188,1.3264023065567,0.75,7.03999996185303,0.0,-0.00427625421434641,1109.357421875,0.772484064102173,0.0,3.09706258773804,1069.05310058594,0.31622776389122,0.0,8.0,0.0,1.04010343551636,2.46288251876831,1058.50415039062,1.44837236404419,0.0,1.68591642379761,2.0526397228241,0.0,326.0,0.0559016987681389,0.793148458003998,0.0,2.8844633102417,0.0,0.272165536880493,0.0,0.0,4.31086349487305,0.908560276031494,1.21886551380157,4.93842363357544,0.0,142.0,0.0,0.0,1.0,0.0,0.913992822170258,21.2622108459473,0.117851130664349,3.0,0.0,1.32603025436401,17.1702175140381,1.81865477561951,23.2254848480225,1114.03002929688,1.0,20.1667728424072,0.0,21.5020313262939,10.8562278747559,0.0,1.0,0.725658714771271,6.37158870697021,0.0,45.6100006103516,0.0,1.0,5.60686302185059,0.94494080543518,0.208113744854927,14.0,0.428571432828903,3.91332173347473,-0.177168428897858,2.49090623855591
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InChI%3D1S%2FC17H29NO3S%2Fc1-5-8-14%2818-21-6-2%2917-15%2819%2910-13%2811-16%2817%2920%299-12%284%2922-7-3%2Fh12-13%2C17H%2C5-11H2%2C1-4H3,10.7142858505249,-0.121960677206516,16.5351696014404,1480.32507324219,4.0403413772583,-0.177381709218025,1640.74975585938,2.33313965797424,0.857142865657806,6.57439422607422,0.0,0.0492611974477768,2102.47412109375,1.68657195568085,3.0,6.37381029129028,2225.64282226562,0.936723589897156,0.0,6.0,6.0,1.03424668312073,5.69061088562012,2153.13891601562,2.50548505783081,0.0,3.64927268028259,4.83079957962036,0.0,1139.0,0.0644884407520294,2.85413098335266,0.0,6.02659177780151,0.0555555559694767,1.51284730434418,0.182469829916954,0.0,5.45093011856079,6.38240623474121,1.24198162555695,4.58241033554077,0.0,412.0,0.0416666679084301,1.0,0.0,0.0843168050050735,1.66449368000031,30.8111476898193,0.212690398097038,7.0,1.0,2.72431468963623,27.0554981231689,2.91651368141174,35.5004615783691,2139.05004882812,1.0,35.9912605285645,0.0,42.7083549499512,15.078501701355,0.25,3.0,0.767316102981567,9.43458557128906,0.400000005960464,81.0299987792969,0.0,2.0,7.60739374160767,4.64519691467285,0.404798656702042,20.0454540252686,0.461538463830948,13.5262975692749,-0.0324551537632942,4.98520183563232
InChI%3D1S%2FC19H34O3%2Fc1-15%282%2922-18%2820%2914-17%284%2911-8-10-16%283%2912-9-13-19%285%2C6%2921-7%2Fh8%2C11%2C14-16H%2C9-10%2C12-13H2%2C1-7H3,11.5226335525513,0.0441020168364048,17.1733627319336,1209.50207519531,2.08273434638977,0.0228212457150221,1262.01391601562,1.06205248832703,0.875,13.1944446563721,1.0,-0.031683687120676,1494.00817871094,0.934358060359955,3.0,5.57994174957275,1338.05395507812,0.353515654802322,0.0,6.0,5.0,1.58550930023193,3.77066683769226,1264.48999023438,2.8051815032959,0.144337564706802,1.82325112819672,3.30327105522156,0.0,1414.0,0.0,1.63641583919525,0.0833333358168602,2.23771119117737,0.0,0.734201729297638,0.0,0.0,9.20641326904297,1.57367265224457,2.48138046264648,5.29394674301147,0.0,486.0,0.0,2.0,0.0,0.0,1.66695773601532,24.3234062194824,0.0,4.0,0.0,1.53779053688049,22.6604595184326,0.939179301261902,30.0991134643555,2563.03002929688,0.0,25.3283672332764,0.0,25.3246440887451,15.439923286438,0.0,2.0,0.747480154037476,8.26603126525879,0.40824830532074,35.5299987792969,0.0,1.0,6.97328424453735,7.21301317214966,0.437928080558777,22.0,0.466666668653488,7.7428503036499,-0.264170497655869,3.64492082595825
InChI%3D1S%2FC9H11ClN2O%2Fc1-12%282%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,5.02422142028809,0.191924899816513,9.8449354171753,706.278747558594,0.89448881149292,-0.0961920469999313,765.173095703125,0.660433828830719,1.0,3.70370364189148,0.0,-0.00862500723451376,946.469360351562,0.272253513336182,6.0,3.97861790657043,801.541137695312,0.112152680754662,0.0,0.0,0.0,0.541565895080566,2.36276650428772,540.240295410156,1.99129748344421,0.0,2.03083920478821,1.60202610492706,0.0,268.0,0.0456435456871986,1.00364136695862,0.0,2.31512570381165,0.0833333358168602,0.59160703420639,0.142258897423744,1.0,1.46059346199036,0.965489387512207,1.0618349313736,1.56827390193939,0.0,157.0,0.0277777779847383,0.0,1.0,0.0453859269618988,0.673308968544006,22.2071990966797,0.235702261328697,0.0,0.0,0.459647655487061,16.1147556304932,0.55603301525116,22.7027645111084,420.040008544922,0.0,20.730676651001,0.0,13.1144771575928,8.29875659942627,0.0,1.0,0.731638610363007,4.21047210693359,0.0,32.3400001525879,0.0,1.0,3.26790857315063,3.30192732810974,0.261200189590454,11.0769233703613,0.5,6.29469060897827,-0.227284252643585,1.75364923477173
InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,2.0,0.0174320582300425,2.70710682868958,91.8749542236328,0.0,0.0,64.7898406982422,0.0,1.0,0.0,0.0,0.0,24.6561908721924,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,18.4255065917969,0.0,1.0,0.0,0.0,5.90347480773926,0.0,8.71275329589844,10.0200004577637,0.0,0.0,0.0,0.0,2.97489356994629,0.0,0.0,0.617235898971558,1.60356748104095,0.0,0.0,0.0,0.0,0.909137308597565,0.0,0.104592353105545,3.0,0.5,0.0,-0.0697282329201698,0.0
InChI%3D1S%2FC10H9Cl4O4P%2Fc1-16-19%2815%2C17-2%2918-10%285-11%296-3-8%2813%299%2814%294-7%286%2912%2Fh3-5H%2C1-2H3,7.13580226898193,0.544003784656525,14.6293916702271,1166.32177734375,2.09565162658691,-0.2851822078228,1330.04467773438,1.43395364284515,0.800000011920929,4.23140478134155,1.0,-0.0866011530160904,1811.876953125,0.720889091491699,6.0,6.68179798126221,1867.7900390625,0.307068049907684,0.0,0.0,0.0,0.804750144481659,4.3146333694458,1513.76220703125,4.22742748260498,0.0186432246118784,3.38010263442993,5.31957340240479,0.0,690.0,0.171398758888245,2.01213026046753,1.5,6.78714323043823,0.0555555559694767,0.998791873455048,0.198741674423218,4.0,1.00943446159363,5.08567523956299,1.93663287162781,1.71603500843048,0.0,260.0,0.020833333954215,3.0,0.0,0.0812850072979927,1.72501111030579,58.5993041992188,0.330933094024658,0.0,0.0,1.88407516479492,37.5442314147949,2.41619873046875,50.7096786499023,442.089996337891,0.0,63.0693283081055,1.0,62.7333717346191,13.0717735290527,0.0,1.0,0.777140259742737,6.66548347473145,1.5,54.5699996948242,0.0,1.0,5.01549291610718,0.908560276031494,0.666208922863007,17.0526313781738,0.444444447755814,8.04132747650146,-0.596909403800964,3.59411907196045
InChI%3D1S%2FC8H10O%2Fc1-6-4-3-5-7%282%298%286%299%2Fh3-5%2C9H%2C1-2H3,2.72222232818604,0.00621890975162387,6.85337114334106,443.674011230469,0.805660843849182,-0.0118222991004586,481.422241210938,0.366929084062576,0.333333343267441,1.4693877696991,0.0,0.00106863863766193,608.240539550781,0.165854141116142,4.0,3.11406874656677,489.168029785156,0.0215165745466948,1.0,2.0,0.0,0.344576835632324,1.84842574596405,159.095596313477,1.73396909236908,0.0,1.07210290431976,1.97939205169678,0.0,82.0,0.0645497217774391,0.526099443435669,0.0,2.19038987159729,0.0680413842201233,0.136082768440247,0.20412415266037,0.0,2.0800838470459,2.38110160827637,0.663854598999023,3.30192732810974,0.0,63.0,0.0240562614053488,0.0,0.0,0.0588708110153675,0.616456806659698,9.77446937561035,0.272165536880493,0.0,0.0,0.658118009567261,9.33209228515625,0.579869508743286,12.6641836166382,289.010009765625,0.0,12.3283681869507,0.0,4.33209180831909,5.67926454544067,0.0,0.0,0.675917029380798,2.96762371063232,0.0,20.2299995422363,0.0,0.0,2.24041557312012,2.38110160827637,0.0539319403469563,7.11111116409302,0.25,4.58575630187988,-0.0224312208592892,1.43949389457703
InChI%3D1S%2FC15H18Cl2N2O3%2Fc1-8%282%2921-12-7-11%289%2816%296-10%2812%2917%2919-14%2820%2922-13%2818-19%2915%283%2C4%295%2Fh6-8H%2C1-5H3,6.85714292526245,0.10136341303587,16.6543369293213,1533.22973632812,2.43437957763672,0.00276576145552099,1794.19519042969,1.6330189704895,1.0,4.30839014053345,0.0,-0.052063200622797,2581.24340820312,0.932654917240143,6.0,7.34685468673706,2499.61938476562,0.528089702129364,0.0,6.0,1.0,2.20462489128113,5.88321685791016,2290.03930664062,4.85551023483276,0.288675129413605,4.83872890472412,6.57274723052979,0.096225045621395,1031.0,0.283064633607864,3.20738816261292,0.16666667163372,9.7881441116333,0.255448669195175,2.10506391525269,0.529612004756927,2.0,1.78986060619354,6.86643552780151,3.06455016136169,7.28521108627319,0.0263523142784834,350.0,0.0579439327120781,2.0,1.0,0.13613785803318,2.1981954574585,40.4688911437988,0.798869490623474,0.0,0.0,2.45004916191101,29.422477722168,2.89425873756409,47.8993873596191,1387.06994628906,0.0,51.720890045166,0.0,54.5051040649414,14.7491464614868,0.0,1.0,0.81967282295227,7.7752423286438,0.577350258827209,,0.0,1.0,7.30938148498535,0.333333343267441,0.537991583347321,18.3402652740479,0.5,6.50159645080566,-0.350719213485718,3.63718104362488
InChI%3D1S%2FC12H4Cl2F6N4OS%2Fc13-5-1-4%2811%2815%2C16%2917%292-6%2814%298%285%2924-10%2822%299%287%283-21%2923-24%2926%2825%2912%2818%2C19%2920%2Fh1-2H%2C22H2,7.78799343109131,-0.0919504836201668,20.0245800018311,1841.35717773438,3.59393405914307,0.177783161401749,2244.41918945312,2.21415400505066,0.833333313465118,4.54321002960205,0.0,-0.412363022565842,3354.11401367188,1.25060284137726,5.0,9.2153377532959,3512.50146484375,0.752675712108612,0.0,2.0,2.0,1.31652355194092,7.24351835250854,3304.50073242188,7.09564399719238,0.0369084998965263,5.92833662033081,9.99456119537354,0.078567422926426,1575.0,0.309225648641586,3.58386874198914,0.0,15.3726072311401,0.280400365591049,2.62852501869202,0.583555698394775,2.0,0.0,8.22002506256104,4.2318811416626,0.0,0.0430331490933895,455.0,0.126026153564453,0.0,1.0,0.226470544934273,2.51486754417419,58.7799453735352,1.38933706283569,0.0,0.0,3.62379121780396,41.481071472168,4.34251403808594,77.2592468261719,575.140014648438,0.0,77.9726333618164,0.0,86.0867233276367,14.1694602966309,0.0,0.0,0.955593645572662,7.96703433990479,0.0,,0.0,1.0,6.8052282333374,0.721124768257141,0.949873328208923,22.2908096313477,0.454545468091965,7.67534255981445,-0.364611893892288,4.86111354827881
InChI%3D1S%2FC17H9ClF8N2O4%2Fc18-8-6-7%284-5-11%288%2931-16%2822%2C23%2914%2821%2932-17%2824%2C25%2926%2927-15%2830%2928-13%2829%2912-9%2819%292-1-3-10%2812%2920%2Fh1-6%2C14H%2C%28H2%2C27%2C28%2C29%2C30%29,11.6201581954956,0.337180703878403,24.267219543457,1431.2666015625,2.23681163787842,-0.0583386234939098,1653.5283203125,1.30607664585114,0.888888895511627,8.62809944152832,1.0,-0.213429600000381,2262.330078125,0.602151036262512,11.0,10.2964544296265,2274.02905273438,0.280600190162659,2.0,2.0,0.0,0.88196462392807,8.44578742980957,2053.78881835938,6.42000913619995,0.027857543900609,5.78937005996704,9.63953590393066,0.0,3429.0,0.0984628722071648,3.44602537155151,0.333333343267441,12.881706237793,0.136082768440247,2.06637763977051,0.339632898569107,1.0,0.0,8.71950435638428,4.52864742279053,0.0,0.0,867.0,0.0481125228106976,2.0,0.0,0.0780694037675858,1.27839088439941,55.5469589233398,0.846352696418762,0.0,2.0,1.45984244346619,42.2633094787598,1.49765920639038,73.8060455322266,772.150024414062,0.0,73.2384414672852,0.0,77.2206039428711,15.8044118881226,0.25,2.0,0.458728224039078,8.3184814453125,0.428972601890564,83.6399993896484,0.5,0.0,6.00929927825928,3.48490142822266,1.34256958961487,28.2387504577637,0.470588237047195,13.0609283447266,-0.888852179050446,3.57955932617188
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InChI%3D1S%2FCH2O%2Fc1-2%2Fh1H2,0.0,0.0,2.0,11.6959047317505,0.0,0.0,5.77306795120239,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,2.77446913719177,0.0,0.0,0.0,0.0,1.33209192752838,0.0,0.0,7.01000022888184,0.0,0.0,0.0,0.0,1.11535501480103,0.0,0.0,0.6674565076828,0.288675129413605,0.0,17.0699996948242,0.0,1.0,0.0,0.0,0.156959161162376,2.0,0.0,0.0,-0.0784795805811882,0.0
InChI%3D1S%2FC9H21O2PS3%2Fc1-6-10-12%2813%2C11-7-2%2915-8-14-9%283%2C4%295%2Fh6-8H2%2C1-5H3,6.55401659011841,0.203384175896645,11.9497470855713,1156.08557128906,8.20345878601074,-0.193389430642128,1234.228515625,5.30291700363159,1.0,7.875,0.0,0.121190220117569,1508.74377441406,5.70128536224365,0.0,3.41421365737915,1294.44665527344,1.64316761493683,0.0,7.0,0.0,4.52800750732422,2.62760186195374,1126.73022460938,2.18566012382507,0.947782635688782,1.15533006191254,3.0909903049469,0.0,412.0,0.0,1.03033006191254,0.5,2.10485434532166,0.0,0.353553384542465,0.0,0.0,3.59944701194763,0.0,2.48743677139282,0.0,0.0,176.0,0.0,2.0,0.0,0.0,4.59107398986816,40.5826110839844,0.0,3.0,0.0,7.70150947570801,36.3139381408691,7.24458932876587,52.6656303405762,1015.05999755859,2.0,36.389705657959,1.0,41.1720733642578,13.4536924362183,0.0,0.0,0.710717618465424,10.2177677154541,0.0,110.959999084473,0.0,0.0,12.2639818191528,0.75,0.323013633489609,15.0,0.5,0.0,-0.255111306905746,8.61229228973389
InChI%3D1S%2FC18H24N2O6%2Fc1-3-5-6-7-8-9-11-14-12-15%2819%2822%2923%2918%2816%2813-14%2920%2824%2925%2926-17%2821%2910-4-2%2Fh4%2C10%2C12-13H%2C3%2C5-9%2C11H2%2C1-2H3,13.2231407165527,-0.0165358185768127,19.5267333984375,1330.12426757812,2.55548405647278,-0.00755815440788865,1474.01574707031,1.68630254268646,1.0,8.71005916595459,1.0,0.0452958308160305,1877.1064453125,1.02587997913361,7.0,7.44542837142944,2014.11572265625,0.63264262676239,0.0,2.0,7.0,0.420629739761353,5.94012260437012,1967.27160644531,3.08633852005005,0.0,4.70700168609619,4.62620306015015,0.0,1863.0,0.0478688888251781,3.42326045036316,0.0,7.08583450317383,0.0555555559694767,2.19306755065918,0.142717450857162,0.0,3.54737591743469,4.64039134979248,1.56771421432495,1.35085594654083,0.0,602.0,0.020833333954215,1.0,0.0,0.0418704636394978,0.750617384910583,31.3667907714844,0.383276641368866,7.0,0.0,0.984640419483185,29.5425109863281,1.17559278011322,38.6448822021484,1850.07995605469,0.0,42.0888671875,0.0,47.7721710205078,15.1030654907227,2.07621812820435,1.0,0.672070503234863,8.70460224151611,1.43587291240692,94.5800018310547,0.0,5.0,5.91627931594849,13.2283449172974,0.386456578969955,24.0384616851807,0.5,12.7224225997925,-0.135092437267303,3.82730865478516
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