diff options
Diffstat (limited to '5x_cv/csv/RAT_pTD_topological.csv')
| -rw-r--r-- | 5x_cv/csv/RAT_pTD_topological.csv | 512 |
1 files changed, 0 insertions, 512 deletions
diff --git a/5x_cv/csv/RAT_pTD_topological.csv b/5x_cv/csv/RAT_pTD_topological.csv deleted file mode 100644 index 36f8083..0000000 --- a/5x_cv/csv/RAT_pTD_topological.csv +++ /dev/null @@ -1,512 +0,0 @@ -SMILES,VP-2,VC-4,MDEO-22,MDEC-44,VP-3,VC-5,C1SP1,VP-4,VC-6,C1SP2,khs.ssNH,ATSc1,C1SP3,VP-5,khs.dNH,ATSc2,VP-6,ATSc3,Zagreb,MDEN-22,SPC-4,khs.ddsN,VP-7,ATSc4,MDEN-23,SPC-5,khs.sBr,ATSc5,SPC-6,khs.sssN,khs.tN,ECCEN,VPC-4,khs.dsN,MDEC-22,VPC-5,geomShape,MDEC-23,VCH-3,Kier1,khs.dsCH,khs.aaN,VPC-6,MDEC-24,VCH-4,C4SP3,khs.sNH2,Kier2,khs.aaO,VCH-5,Kier3,khs.aaaC,VCH-6,khs.ssO,khs.sCl,TPSA,VCH-7,khs.sCH3,SCH-3,khs.aaS,khs.ssssC,SCH-4,SCH-5,khs.ssS,SCH-6,MDEN-33,SP-0,SP-1,khs.sOH,SC-3,C3SP2,SC-4,SP-2,ATSm1,SC-5,MDEO-11,MDEC-33,khs.dO,SP-3,khs.sF,ATSm2,MDEO-12,MDEC-34,SP-4,ATSm3,khs.aasC,SP-5,ATSm4,SP-6,ATSm5,SP-7,khs.sssCH,PetitjeanNumber,fragC,MDEN-11,ATSp5,MDEN-12,MDEN-13,khs.aaNH,MDEC-11,khs.ssCH2,MDEC-12,C2SP1,TopoPSA,topoShape,MDEC-13,C2SP2,VAdjMat,VP-0,MDEC-14,khs.ddssS,khs.dssC,khs.aaCH,khs.aasN,VP-1 -InChI%3D1S%2FC7H5NO4%2Fc9-7%2810%295-1-3-6%284-2-5%298%2811%2912%2Fh1-4H%2C%28H%2C9%2C10%29,2.10913634300232,83.120002746582,0,0,1.32507383823395,1,15,0.725723266601562,0,519.428588867188,0,0,319.958770751953,0.427226692438126,0,0.240780279040337,0.191228032112122,0,0.333333343267441,1.30139529705048,2.0808801651001,1,0.0700797289609909,0.0276371147483587,0,2.0483078956604,0,0,1.94267082214355,0,0,0,0.410175681114197,0,0.0277777779847383,0.351632565259933,0,0.0263114888221025,126,10.0833330154419,0,0,0.284123659133911,0,0,1,0,4.296875,0,0,2.77777767181396,0,0,0,0,0,0.0833333358168602,0,0,0,0,0,5,0,1,0,9.13782787322998,5.60906076431274,1,0,567.530517578125,0,5.16289377212524,15.4578638076782,0.75,3.30192732810974,0,3,3.70211458206177,0,13.9373016357422,7.06555128097534,0,2.47831320762634,19.2096767425537,2,1.65307700634003,17.989107131958,1.18122553825378,12.8229207992554,0.829344630241394,0,0.428571432828903,157.050003051758,1.31037068367004,206,0,0,0,0.0962250456213951,0,0,466.31787109375,0,0,0,659.110595703125,4.58496236801147,5.92857313156128,0,0,1,4,0,3.08785343170166 -InChI%3D1S%2FC15H15N3O2%2Fc1-10-3-8-15%2820%2914%289-10%2918-17-13-6-4-12%285-7-13%2916-11%282%2919%2Fh3-9%2C17H%2C1-2H3%2C%28H%2C16%2C19%29,4.40067672729492,74.0500030517578,0,0,2.57810139656067,1.50754058361053,26,1.63689124584198,0,1322.13305664062,1,0,1222.34228515625,1.06548058986664,0,0.548010885715485,0.456870913505554,0,0.117851130664349,0.0909090936183929,2.44462609291077,0,0.234230920672417,0.0152145158499479,0,3.30553245544434,0,0,4.32414865493774,0,0,5,0.708948850631714,2,0.0518340393900871,0.785671353340149,0,0.0709469616413116,391,16.3718814849854,3,0,0.817220211029053,0.0833333358168602,0,1,0,7.85204076766968,0,0,5.37890625,0,0,0,0,0,0.151374712586403,2,1,0,0,2,6,0,0,0,14.5351696014404,9.54171371459961,1,0,1574.400390625,0,8.74923896789551,22.6289024353027,1,5.61419296264648,2.57361125946045,1,6.34143400192261,0,22.6889133453369,12.8350505828857,2.53430151939392,4.92477178573608,31.04541015625,2,4.02929449081421,29.2115936279297,2.28259062767029,23.8792247772217,1.55467653274536,0,0.5,916.049987792969,3.53414916992188,951,0,0,0,0.302046418190002,0,0,1182.14709472656,0.965489387512207,0,0,1709.84033203125,5.32192802429199,11.2913408279419,0,0,4,4,0,6.13155937194824 -InChI%3D1S%2FC14H8O5%2Fc15-8-5-9%2816%2914%2819%2911-10%288%2912%2817%296-3-1-2-4-7%286%2913%2811%2918%2Fh1-5%2C15-16%2C19H,4.21725702285767,94.8300018310547,0,0,3.12944197654724,1.54314255714417,38,2.24394965171814,0,1529.08776855469,0,0,2031.42248535156,1.55480360984802,0,0.556400775909424,0.855168044567108,0,0.656827688217163,2.20988535881042,4.3491005897522,0,0.491572797298431,0.135983243584633,0,7.69994640350342,0,0,12.7544097900391,0,0,2,1.24713397026062,0,0.0614449754357338,1.77001464366913,0,0.116451077163219,250,13.9591836929321,0,0,2.27784895896912,0,0,0,0,5.080078125,0,0,2.08601188659668,0,0,0,0,0,0.16573129594326,0,0,0,0,0,8,0,4,0,13.7316865921021,9.01974487304688,3,0,2518.5166015625,0,8.53448677062988,22.8723449707031,1,3.81983685493469,0,2,7.78956651687622,0,22.6604595184326,14.0497217178345,0,6.83024263381958,35.3209190368652,7,5.66599321365356,44.0879402160645,3.65047097206116,43.3010635375977,2.53844237327576,0,0.5,499.049987792969,17.2629127502441,592,0,0,0,0.453905135393143,0,0,1242.82580566406,0,0,0,2303.86108398438,5.24792766571045,9.54488849639893,0,0,2,5,0,5.48376941680908 -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%29,3.80571627616882,NA,0,0,2.52325201034546,0.89516818523407,20,1.60636961460114,0,1001.50677490234,1,0,779.963806152344,1.03550899028778,1,0.36455824971199,0.420228838920593,0,0.117851130664349,0,1.79343962669373,0,0.175596728920937,0.0304290316998959,0,2.44252419471741,0,0,2.95225691795349,0,0,0,0.627356469631195,2,0.0737416818737984,0.695948123931885,1.78549027442932,0.0778678804636002,261,12.4567470550537,0,0,0.71141517162323,0,0,1,1,6.07438039779663,0,0,3.76923084259033,0,0,0,0,0,0.170103460550308,0,0,0,0,1,9,0,0,0,11.3804693222046,7.75402021408081,0,0,1126.97546386719,0,6.73697376251221,17.7999401092529,1,6.93297576904297,0,0,5.2795991897583,0,18.3570995330811,7.89757919311523,0,4.08253812789917,24.3818283081055,1,3.06923675537109,22.7141990661621,1.78118598461151,16.2432613372803,0.973315417766571,2,0.5,784.049987792969,2.18224716186523,485,0,0,0,0.256364077329636,2,0,899.238098144531,1.31037068367004,0.25,0,1271.64916992188,5,8.92744255065918,0,0,1,5,0,5.30963277816772 -InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,3.97477006912231,17.0699996948242,2.0800838470459,2.0800838470459,1.81756365299225,1.78445708751678,11,1.66589295864105,0.25,642.936950683594,0,0,376.789611816406,0.580510377883911,0,1.49456429481506,0.415213376283646,0.25,0,0,1.60760700702667,0,0,0,0,3.65504050254822,0,0,3.25038290023804,0,0,2,1.14101088047028,0,0.0360843911767006,2.11472511291504,0,0.122984565794468,70,8.10000038146973,1,0,1.65225005149841,0.944940805435181,0,0,0,2.55999994277954,0,0,2.28571438789368,0,0,0,0,0,0.0589255653321743,3,1,0,1,3,2,0,0,0,7.77602100372314,4.49480056762695,0,0,624.490844726562,0,5.01850748062134,10.7744693756104,0.333333343267441,1.5,3.57165241241455,1,2.60683298110962,0,10.3320922851562,4.1601676940918,2.40187382698059,2.82353281974792,15.6641836166382,0,1.02022004127502,11.6641836166382,0.888071179389954,10.3283681869507,0,0,0.25,486.010009765625,0.5,109,1,0,0,0.235702261328697,2,0,578.768005371094,0,0,0,873.716613769531,4.32192802429199,6.8998122215271,0,0,2,0,0,3.69568800926208 -InChI%3D1S%2FC6H12N2O4%2Fc1-4%289%292-7-3-5%2810%296%2811%298-12%2Fh5-7%2C10-11H%2C2-3H2%2C1H3,2.4192852973938,98.9899978637695,0,0,1.17957162857056,0.879652798175812,12,0.571741819381714,0,417.469879150391,1,0,297.049468994141,0.271625280380249,0,0.31641349196434,0.15661033987999,0,0.16666667163372,1.25230741500854,1.49578189849854,0,0.060089573264122,0.0210818517953157,0,1.29337978363037,0,0,0.990630388259888,0,0,1,0.323325574398041,1,0,0.209671139717102,0,0,135,12,0,0,0.136489242315292,0,0,0,0,6.50887584686279,0,0,6.25,0,0,0,0,0,0,1,0,0,0,4,1,0,0,0,9.56047821044922,5.57458591461182,2,0,392.070343017578,0,4.68756675720215,15.8178520202637,1,0.5,0.70710676908493,2,3.05629539489746,0,13.0482978820801,2.94168281555176,0.965489387512207,1.53496146202087,16.0445728302002,0,0.740630388259888,16.3720760345459,0.571272253990173,11.6841993331909,0.280420333147049,2,0.5,397.059997558594,1.10520946979523,237,0,0,0,0,2,0,409.241455078125,0.25,0,0,459.213470458984,4.58496236801147,6.72705125808716,0,0,1,0,0,3.46353673934937 -InChI%3D1S%2FC15H9NO4%2Fc1-8-6-7-11-12%2813%288%2916%2819%2920%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C1H3,4.61456966400146,79.9599990844727,0,0,3.45024061203003,1.58440625667572,39,2.50855207443237,0,1627.68225097656,0,0,2227.60888671875,1.74504494667053,0,0.618575513362885,0.994504392147064,0,0.627484321594238,1.31556057929993,4.21336126327515,1,0.587092876434326,0.151394695043564,0,7.70416402816772,0,0,12.2583503723145,0,0,2,1.39562058448792,0,0.0642361119389534,2.01969695091248,0,0.12639494240284,267,14.9173555374146,0,0,2.57593584060669,0,0,0,0,5.65289258956909,0,0,2.390625,0,0,0,0,0,0.175925925374031,1,0,0,0,1,7,0,5,0,14.438793182373,9.51974487304688,0,0,2680.447265625,0,8.94760608673096,23.4578647613525,1,5.15518665313721,1.22054314613342,4,7.82905960083008,0,23.9373016357422,15.9953508377075,2.41710042953491,7.05717468261719,36.0993919372559,6,5.87548542022705,43.649845123291,3.91169095039368,45.0296783447266,2.71424865722656,0,0.5,581.049987792969,13.8563365936279,691,0,0,0,0.422030478715897,0,0,1326.71350097656,0,0,0,2438.22290039062,5.32192802429199,10.5443086624146,0,0,2,6,0,5.98503732681274 -InChI%3D1S%2FC4H9NO2%2Fc1-3-4%282%295%286%297%2Fh4H%2C3H2%2C1-2H3,1.54262375831604,45.8199996948242,0,0,0.950712203979492,0.569035589694977,6,0.149071201682091,0,181.968902587891,0,0,33.8701324462891,0,0,0.225607335567474,0,0,0.235702261328697,0.5,1.27614235877991,1,0,0.0304290316998959,0,0.70710676908493,0,0,0.235702261328697,0,0,0,0.40510755777359,0,0,0.179500222206116,0,0,36,7,0,0,0.0304290316998959,0.333333343267441,0,0,0,3.06122446060181,0,0,2.66666674613953,0,0,0,0,0,0,2,0,0,0,2,2,0,0,0,5.86180734634399,3.18073916435242,0,0,131.272186279297,0,2.62954902648926,8.90892601013184,1,0,1.41421353816986,2,1.78202176094055,0,7.27311706542969,1,1.41421353816986,0.471404522657394,8.77102375030518,0,0,7.49455308914185,0,2.66418385505676,0,1,0.5,183.029998779297,0,46,0,0,0,0,1,0,190.334350585938,0,0,0,185.762710571289,3.80735492706299,4.54816722869873,0,0,0,0,0,2.31605267524719 -InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,0.235702261328697,17.0699996948242,0,0,0,0,0,0,0,26.5063018798828,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,3,1,0,0,0,0,1,0,2,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,2.70710682868958,1.41421353816986,0,0,0,0,0.70710676908493,3.77446913719177,1,0,1,1,0,0,2.33209204673767,0,0,0,1.33209192752838,0,0,0,0,0,0,0,0.5,30.0100002288818,0,4,0,0,0,0,0,0,39.1578178405762,0,0,0,11.4356460571289,2.58496260643005,1.98559856414795,0,0,0,0,0,0.813052535057068 -InChI%3D1S%2FC6H12ClN3O3%2Fc1-5%2811%294-10%289-13%296%2812%298-3-2-7%2Fh5%2C11H%2C2-4H2%2C1H3%2C%28H%2C8%2C12%29,2.76144790649414,85.4899978637695,0,0,1.27335560321808,0.810617208480835,14,0.710170149803162,0,543.305541992188,0,0,512.704895019531,0.379287779331207,0,0.298006236553192,0.136762395501137,0,0.117851130664349,0.646330416202545,1.2831118106842,0,0.0630376115441322,0.0141421351581812,0,1.73998725414276,NA,0,2.13864016532898,1,0,0,0.297833114862442,2,0,0.323069870471954,0,0,144,13,0,0,0.30470472574234,0,0,0,0,7.40816307067871,0,0,6.12244892120361,0,0,0,1,0,0,1,0,0,0,4,1,0,0,0,10.2675848007202,6.11259078979492,2,1.41421353816986,573.628784179688,0,4.91738939285278,24.1161251068115,1,1.10520946979523,0.685006737709045,1,3.11628842353821,0,16.1941165924072,2.24957680702209,1,2.16864395141602,19.3010482788086,0,1.47248339653015,19.9023017883301,0.434195280075073,19.8262481689453,0.227670907974243,1,0.5,420.070007324219,0.333333343267441,278,0,0,0,0,3,0,529.622985839844,0.333333343267441,0,0,607.516662597656,4.70043992996216,7.97688007354736,0,0,1,0,0,4.23143148422241 -InChI%3D1S%2FC12H11N3%2Fc1-7-6-9-8-4-2-3-5-10%288%2914-12%289%2915-11%287%2913%2Fh2-6H%2C1H3%2C%28H3%2C13%2C14%2C15%29,4.09995937347412,NA,0,0,3.00345158576965,1.07690334320068,24,2.11084699630737,0,1202.46057128906,1,0,1106.35412597656,1.54318761825562,1,0.557301461696625,0.876180112361908,0,0.358304977416992,0,2.82085967063904,0,0.521911025047302,0.114944688975811,0,4.25422382354736,0,0,6.35921239852905,0,0,0,1.16063928604126,0,0.119307816028595,1.47568678855896,0.70710676908493,0.183944180607796,186,10.1730108261108,0,1,1.85676515102386,0,0,1,0,3.78559994697571,0,0,1.6457142829895,2,0.0785674229264259,0,0,0,0.361111104488373,1,0,0,0,2,6,0,3,0,10.4138488769531,7.25402021408081,0,0,1604.72766113281,0,6.79400014877319,16.079963684082,0.75,4.50879764556885,1.04397451877594,0,6.01870203018188,0,17.8309268951416,10.8201303482056,2.14426136016846,5.01561307907104,26.7170867919922,2,4.33038425445557,25.8280372619629,3.0003650188446,18.1909141540527,2.17685413360596,1,0.428571432828903,631.030029296875,7.24288654327393,330,0,0,1,0.667927622795105,1,0,1001.18670654297,0.5,0,0,1758.89013671875,4.90689039230347,8.54107189178467,0.0279508493840694,0,1,4,0,5.15239095687866 -InChI%3D1S%2FC5H10N2O3%2Fc8-4-3-6-2-1-5%289%297-10%2Fh6%2C8H%2C1-4H2,1.70863246917725,78.7600021362305,0,0,0.906039774417877,0.288675129413605,8,0.445021569728851,0,293.374176025391,1,0,177.470901489258,0.216836333274841,0,0.0645497217774391,0.0975546464323997,0,0,0.543690204620361,0.492799282073975,0,0.0353217720985413,0,0,0.348461717367172,0,0,0.246399641036987,0,0,0,0.0719958618283272,1,0,0.0414556711912155,0,0,109,10,0,0,0.0254543796181679,0,0,1,0,7.11111116409302,0,0,7,0,0,0,0,0,0,0,0,0,0,3,1,0,0,0,7.81999111175537,4.80806064605713,1,0,235.188873291016,0,3.3627552986145,13.0433835983276,1,2.94168281555176,0,2,2.24740028381348,0,10.7162055969238,1.59054148197174,0,1.12370014190674,11.0482978820801,0,0.669575989246368,10.3244895935059,0.378354996442795,7.57763814926147,0.246399641036987,0,0.5,271.049987792969,0,153,0,0,0,0,4,0,301.804840087891,0.25,0,0,282.123168945312,4.32192802429199,5.53935098648071,0,0,1,0,0,2.98719310760498 -InChI%3D1S%2FC6H10N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-4H%2C1-2%2C5-6H2,1.53059780597687,32.6699981689453,0,0,0.795167148113251,0.20412415266037,8,0.439246505498886,0,334.064422607422,0,0,216.948318481445,0.152549713850021,0,0.100000001490116,0.0372678004205227,0,0,0,0.492799282073975,0,0,0,0,0.679412364959717,NA,0,0.492799282073975,1,0,2,0.156294882297516,1,0,0.162123441696167,0,0,70,9,2,0,0.0804737880825996,0.16666667163372,0,2,0,6.125,0,0,4.5,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,7.11288404464722,4.34606504440308,0,1,293.166076660156,0,2.85162401199341,10.4944448471069,1,2.94168281555176,3.18108296394348,1,1.9711971282959,0,9.24582481384277,0,0,1.3690824508667,9.21820735931396,0,0.696923434734344,9.32892513275146,0.144337564706802,7.99655437469482,0,0,0.5,252.029998779297,0,102,0,0,0,0,2,0,344.421539306641,0,0,0,333.302703857422,4.16992521286011,5.28580331802368,0,0,0,0,0,2.64802289009094 -InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,1.13646697998047,0,0,0,0.375792592763901,0.40824830532074,2,0,0,185.763259887695,0,0,0,0,0,0.231455028057098,0,0,0,0,0.40824830532074,0,0,0,0,0,0,0,0,0,0,2,0.163663417100906,0,0,0,0,0,19,5,1,0,0,0.333333343267441,0,2,0,2.25,0,0,4,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,4.28445720672607,2.27005553245544,0,0,63.688159942627,0,1.80209517478943,12.7127532958984,0.5,0,1.41421353816986,0,0.816496610641479,0,5.95173740386963,1,1.41421353816986,0,7.90347480773926,0,0,3.95173740386963,0,0,0,0,0.333333343267441,61.0099983215332,0,18,0,0,0,0,0,0,209.404479980469,0,0,0,159.014999389648,3.32192802429199,3.62545728683472,0,0,1,0,0,1.61742353439331 -InChI%3D1S%2FC5H11N3O3%2Fc1-2-8%287-11%295%2810%296-3-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,1.70274019241333,85.4899978637695,0,0,0.982183933258057,0.402368932962418,12,0.467294007539749,0,381.028472900391,0,0,290.23193359375,0.165347322821617,0,0.115432038903236,0.070295438170433,0,0.117851130664349,0.577757060527802,1.11785113811493,0,0.0198938716202974,0.0141421351581812,0,1.50592231750488,0,0,1.0648478269577,1,0,0,0.246069297194481,2,0,0.238944873213768,0,0,107,11,0,0,0.141161993145943,0,0,0,0,6.69421482086182,0,0,4.44444465637207,0,0,0,0,0,0,1,0,0,0,4,0,0,0,0,8.69023418426514,5.25674867630005,2,1.41421353816986,396.278686523438,0,3.69608855247498,14.4033708572388,0.75,1.10520946979523,0.965489387512207,1,2.86651206016541,0,12.2423791885376,1.31037068367004,0.333333343267441,1.85521471500397,14.017219543457,0,0.724344193935394,15.2938442230225,0.333333343267441,13.1548585891724,0.16666667163372,0,0.428571432828903,331.059997558594,0,176,0,0,0,0,3,0,375.6611328125,0.333333343267441,0,0,415.246032714844,4.45943164825439,6.2656364440918,0,0,1,0,0,3.20918464660645 -InChI%3D1S%2FC12H11NO2%2Fc1-13-12%2814%2915-11-8-4-6-9-5-2-3-7-10%289%2911%2Fh2-8H%2C1H3%2C%28H%2C13%2C14%29,3.08552765846252,41.8199996948242,0,0,2.14216327667236,0.75809121131897,21,1.42868208885193,0,968.264526367188,0,0,913.325561523438,0.969816863536835,0,0.255252510309219,0.464180260896683,0,0.136082768440247,0,1.81439781188965,0,0.250395506620407,0.0410666055977345,0.5,2.83498930931091,NA,0,3.97108125686646,0,0,0,0.570337891578674,1,0.0518340393900871,0.765579283237457,0,0.0675251036882401,194,11.484375,0,0,0.857429087162018,0,0,0,0,5.36507940292358,0,0,2.76543211936951,2,0,1,NA,0,0.151374712586403,1,0,NA,0,0,8,NA,2,0,10.6733617782593,7.30886173248291,1,0,1243.97448730469,0,6.14849710464478,16.9089260101318,1,8.73702907562256,1.07576775550842,0,5.12524175643921,0,17.3286457061768,11.1401453018188,1.01626551151276,4.04780149459839,23.5455856323242,1,3.36411070823669,23.1587371826172,2.09264492988586,18.9928302764893,1.38631558418274,0,0.5,519.030029296875,3.14734530448914,362,0,0,0,0.251375645399094,0,0,846.215026855469,0,0,0,1294.69812011719,4.90689039230347,8.3441276550293,0,NA,1,7,0,4.62404251098633 -InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,5.69027423858643,0,0,0,5.8567099571228,1.15470051765442,21,3.38137316703796,0,1349.00231933594,0,0,871.111022949219,1.95223665237427,0,1.30930733680725,0.998824298381805,0,0.666666686534882,0,3.64273452758789,0,0.28571429848671,0.857142865657806,0,4.97606754302979,0,0,7.01965713500977,0,0,0,4.48108768463135,0,0.0370370373129845,6.42127370834351,0,0.251976311206818,102,10.0833330154419,0,0,9.34938430786133,0,0,0,0,3.3950617313385,0,0,1.5625,0,0,0,6,0,0.0370370373129845,0,0,0,0,0,6,0,0,0,9.46410179138184,5.46410179138184,0,0,1810.26770019531,0,5.154700756073,58.2765197753906,0.25,0,0,0,4.97606754302979,0,23.7104244232178,0,0,2.87293410301208,41.4208488464355,0,1.65868926048279,90.6973724365234,0.829344630241394,69.986946105957,0.222222223877907,6,0.200000002980232,192.059997558594,9.12546539306641,174,0,0,0,0.222222223877907,0,0,1161.49096679688,0,0,0,1878.3134765625,4.58496236801147,10.2674617767334,0,0,0,0,0,5.92792224884033 -InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,1.41068363189697,26.0200004577637,0,0,0.799572467803955,0.288675129413605,5,0.453038930892944,0,311.011962890625,NA,0,34.5240516662598,0.256600111722946,0,0.0962250456213951,0.0370370373129845,0,0,0,0.40824830532074,NA,0,0,0,0.433012694120407,NA,0,0.40824830532074,NA,NA,0,0.111111111938953,NA,0.0320750139653683,0.0962250456213951,0,0.0185185186564922,45,5.14285707473755,0,NA,0.0740740746259689,0,0,0,1,2.34375,NA,0,1.5,0,0,NA,NA,0,0.102062076330185,0,0,NA,0,0,6,NA,0,0,5.11288404464722,3.3938467502594,NA,0,205.845489501953,0,2.74318218231201,7.35998821258545,0.333333343267441,6.08364343643188,0,NA,1.89384686946869,NA,7.16618537902832,3.04182171821594,0,1.30671286582947,8.33237075805664,1,0.901047587394714,5.33237028121948,0.20412415266037,1.16618525981903,0,0,0.25,154.009994506836,0,42,0,0,NA,0.102062076330185,0,0,300.981719970703,0,0,0,344.347229003906,3.80735492706299,3.96410155296326,0,NA,0,5,NA,2.19935870170593 -InChI%3D1S%2FC18H16N2O7S2%2Fc1-10-3-6-15%2811%282%297-10%2919-20-17-14-9-13%2828%2822%2C23%2924%295-4-12%2814%298-16%2818%2817%2921%2929%2825%2C26%2927%2Fh3-9%2C19H%2C1-2H3%2C%28H%2C22%2C23%2C24%29%28H%2C25%2C26%2C27%29,8.00751972198486,166.960006713867,0,0,5.21145153045654,4.316565990448,50,3.4562087059021,0.577350258827209,2863.34814453125,1,0.262188702821732,3953.25854492188,2.37260508537292,0,1.50568604469299,1.50258469581604,0.0646305605769157,1.17462301254272,4.17361879348755,6.76257133483887,0,0.851229310035706,0.262235879898071,0,9.71960639953613,0,0.0201003775000572,13.3368320465088,0,0,4,2.41072583198547,1,0.0661547183990479,2.79015517234802,0,0.158829405903816,585,23.6586894989014,1,0,3.30403399467468,0.25,0,0,0,8.859375,0,0,5.43751811981201,0,0,0,0,0,0.181443691253662,2,0,0,0,2,8,0,4,0,21.5601139068604,13.3750476837158,2,0,4421.0595703125,0,14.2640657424927,47.3967666625977,1,4.83511972427368,2.67619299888611,5,10.2818078994751,0,50.7024192810059,18.0072765350342,3.74841165542603,8.28354358673096,62.9798011779785,6,6.58676433563232,66.1001434326172,5.09797668457031,63.9806175231934,3.55273675918579,0,0.5,1397.10998535156,10.6923065185547,2164,0,0,0,0.469878643751144,0,0,2413.10473632812,1,0,0,4242.75634765625,5.85798120498657,16.1585540771484,0,2,3,6,0,9.76341724395752 -InChI%3D1S%2FC12H14N4%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6H%2C13-16H2,3.6873927116394,104.080001831055,0,0,2.50690865516663,1.27614235877991,24,1.50863575935364,0,1207.34753417969,0,0,1076.45288085938,1.04163086414337,0,0.5,0.531730711460114,0,0.416666656732559,0,3.11453151702881,0,0.264090657234192,0.0833333358168602,0,3.48781371116638,0,0,4.9586329460144,0,0,0,0.936467051506042,0,0.0481125228106976,0.945904433727264,0,0.0796118155121803,230,12.4567470550537,0,0,1.09223628044128,0,0,0,4,5.10416650772095,0,0,2.83111119270325,0,0,0,0,0,0.136082768440247,0,0,0,0,0,10,0,2,0,11.7067422866821,7.57538747787476,0,0,1566.87707519531,0,7.05539989471436,17.4399528503418,0.800000011920929,5.46963167190552,0,0,5.94414329528809,0,17.6647415161133,15.0080585479736,0,4.03467750549316,25.3294811248779,6,3.39886808395386,26.0494575500488,2.18593811988831,16.9971122741699,1.32471287250519,0,0.444444447755814,721.039978027344,5.26933193206787,440,0,0,0,0.350732952356339,0,0,1051.61157226562,0,1.04277527332306,0,1646.71838378906,5,8.77350234985352,0,0,0,6,0,4.88076829910278 -InChI%3D1S%2FC7H15N3O%2Fc1-6-4-10%288-11%295-7%282%299%286%293%2Fh6-7H%2C4-5H2%2C1-3H3,3.31675934791565,35.9099998474121,0,0,2.45592308044434,0.867978751659393,15,1.44320571422577,0,638.022399902344,0,0,361.030700683594,0.770496428012848,0,0.614219546318054,0.393541038036346,0,0.272165536880493,0,2.11262774467468,0,0.0960515365004539,0.210818514227867,0,2.67232036590576,NA,0,3.43565249443054,2,0,0,1.40452194213867,1,0.0333333350718021,1.58225953578949,0,0.114907123148441,99,9.09090900421143,0,0,1.71770644187927,0.908560276031494,0,0,0,3.59999990463257,0,0,1.9753086566925,0,0,0,0,0,0.0555555559694767,3,0,0,0,4,2,0,0,0,8.43072128295898,5.14706563949585,0,1,739.411865234375,0.333333343267441,4.55936288833618,12.8544330596924,0.5,0.5,2.0800838470459,1,3.78272390365601,0,12.7443799972534,2.30940103530884,3.30192732810974,2.47126626968384,16.8829479217529,0,1.70471298694611,16.6889133453369,0.922798097133636,10.5227279663086,0.300789654254913,2,0.333333343267441,566.039978027344,0.5,148,0,0,0,0.205950379371643,2,0,572.942687988281,0,0,0,841.944946289062,4.45943164825439,7.31880331039429,0,0,0,0,0,3.94983816146851 -InChI%3D1S%2FC11H14N2O4%2Fc1-8%282%2916-9-6-4-5-7-10%289%2917-11%2814%2913%283%2912-15%2Fh4-8H%2C1-3H3,3.58656692504883,68.1999969482422,0,0,1.79579615592957,1.21298611164093,22,1.07923436164856,0,854.248291015625,0,0,920.039855957031,0.688663840293884,0,0.490821182727814,0.304850846529007,0,0.25,0.25,2.31178212165833,0,0.15500682592392,0.0305555555969477,0.977846026420593,2.93033885955811,0,0,3.75760746002197,1,0,0,0.560572743415833,1,0.0277777779847383,0.598572313785553,0,0.0226804614067078,234,15.0588235855103,0,0,0.641880691051483,0.595275402069092,0,0,0,7.43801641464233,0,0,5.01760005950928,0,0,2,0,0,0.0833333358168602,3,0,0,0,2,7,0,0,0.333333343267441,12.8364992141724,8.04091262817383,0,1,1051.31408691406,0,7.03268384933472,20.8178520202637,0.800000011920929,3.96540641784668,2.27924919128418,2,5.130539894104,0,19.9062843322754,5.91147565841675,3.67871379852295,3.62277698516846,26.7597885131836,2,2.73376631736755,27.036413192749,1.61946988105774,24.0400447845459,1.0665534734726,1,0.444444447755814,689.059997558594,2.52506470680237,546,0,0,0,0.117851130664349,0,0,776.541748046875,0,0,0,1086.45166015625,5.08746290206909,9.91417217254639,0,0,1,4,0,5.08764410018921 -InChI%3D1S%2FC4H9N3O%2Fc8-6-7-3-1-5-2-4-7%2Fh5H%2C1-4H2,1.78531277179718,44.7000007629395,0,0,1.20885801315308,0.20412415266037,7,0.734680831432343,0,315.014465332031,1,0,72.6786575317383,0.446945697069168,0,0.100000001490116,0.0788675099611282,0,0,0,0.492799282073975,0,0.020412415266037,0,0,0.594861328601837,NA,0,0.492799282073975,1,0,0,0.182246178388596,1,0.0559016987681389,0.178445711731911,0,0.025000000372529,60,6.125,0,0,0.128867506980896,0,0,0,0,3.11111116409302,0,0,1.79999995231628,0,0,0,NA,0,0.102062076330185,0,0,0,0,4,0,0,0,0,5.81999111175537,3.9318516254425,0,1.15470051765442,239.568893432617,0,2.91228413581848,9.85443305969238,0.666666686534882,3.30192732810974,0,1,2.30209517478943,0,9.5781946182251,0,0,1.59538793563843,10.5505771636963,0,1.10517168045044,8.35654258728027,0.348461717367172,4.02417182922363,0.144337564706802,0,0.400000005960464,233.039993286133,0,64,0,0,0,0.0721687823534012,4,0,299.339477539062,0.25,0,0,353.282562255859,4,4.63110256195068,0,NA,0,0,0,2.72213649749756 -InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3,0.928863227367401,32.6699981689453,0,0,0.163299322128296,0.40824830532074,2,0,0,89.8000946044922,0,0,0,0,0,0.200000002980232,0,0,0,0,0.40824830532074,0,0,0,0,0,0,0,0,1,0,0,0.0816496610641479,1,0,0,0,0,19,5,0,0,0,0.5,0,0,0,2.25,0,0,4,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,4.28445720672607,2.27005553245544,0,1,27.2843933105469,0,1.80209517478943,6.49444532394409,0.5,0,0,1,0.816496610641479,0,5.24582433700562,0,0,0,4.88583660125732,0,0,2.66418385505676,0,0,0,0,0.333333343267441,80.0299987792969,0,18,0,0,0,0,0,0,103.42862701416,0,0,0,79.2500381469727,3.32192802429199,3.30267548561096,0,0,0,0,0,1.27700138092041 -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,5.71003770828247,66.7600021362305,4.62402105331421,0,4.31972551345825,1.80543994903564,44,3.20492029190063,0.0680413842201233,2205.14819335938,0,0.0958191603422165,3387.58374023438,2.32557106018066,0,0.717335224151611,1.33225119113922,0.0255155190825462,0.611773610115051,0.348119169473648,4.69902896881104,0,0.825172066688538,0.190074488520622,0.721124768257141,8.4784049987793,0,0.0243760403245687,13.1987810134888,0,0,0,1.69828367233276,0,0.148728296160698,2.65164566040039,0,0.193665519356728,394,17.4156379699707,0,0,3.36120462417603,0,0,1,0,6.95749998092651,0,0,3.02140307426453,0,0.0680413842201233,1,0,0,0.492833852767944,0,0,0,1,0,14,0,5,0,16.7338409423828,11.6090278625488,2,0,3632.486328125,0,10.7621765136719,27.0978755950928,1,17.0366878509521,0,1,9.46805286407471,0,28.6604595184326,25.5196952819824,0,8.2356071472168,43.763298034668,6,7.29465103149414,48.317195892334,5.15149354934692,47.9851036071777,3.75248956680298,0,0.5,1129.0400390625,6.37087631225586,1164,3.86431336402893,0,0,0.861536383628845,0,0,1788.55285644531,0,0,0,3354.70263671875,5.58496236801147,12.6391267776489,0.0255155190825462,0,1,12,0,7.52967071533203 -InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,1.03033006191254,59.939998626709,0,0,0.566941738128662,0.288675129413605,2,0.309359222650528,0,221.123748779297,3,0,0,0.0441941730678082,1,0.0625,0,0,0,0,0.40824830532074,0,0,0,0,0.433012694120407,0,0,0,0,0,0,0.0754441767930984,0,0.0220970865339041,0.0662912577390671,1.31037068367004,0,29,4.16666650772095,0,0,0,0,0,0,0,1.63265311717987,0,0,0.979591846466064,0,0.144337564706802,0,0,0,0.144337564706802,0,0,0,0,0,0,0,0,0,4.40577745437622,2.8938467502594,0,0,56.8419914245605,0,2.38962864875793,7.43995237350464,0.5,0,0,0,1.64384686946869,0,7.19091415405273,0.5,0,1.12993609905243,8.77232265472412,0,0.288675129413605,2.52617335319519,0,0,0,0,0.333333343267441,114.040000915527,0,26,0,0,0,0,1,0,212.850067138672,1.88988161087036,0,0,248.555191040039,3.58496260643005,3.20710682868958,0.0441941730678082,0,1,0,0,1.70710682868958 -InChI%3D1S%2FC4H5NS%2Fc1-2-3-5-4-6%2Fh2H%2C1%2C3H2,0.903224468231201,44.4500007629395,0,0,0.414035707712173,0,3,0.176353126764297,0,215.699356079102,0,0,74.9450073242188,0.079056940972805,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,38,6,1,0,0,0,0,1,0,5,0,0,5.33333349227905,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,4.8284273147583,2.91421365737915,0,0,122.012886047363,0,1.70710682868958,12.4877414703369,0.666666686534882,1.65096366405487,1.5,0,0.95710676908493,0,7.00215578079224,0,0,0.5,6.27964925765991,0,0.25,4.83597040176392,0,3.66978526115417,0,0,0.400000005960464,70.0199966430664,0,35,0,0,0,0,1,0,248.743774414062,0,0,0,169.27311706543,3.58496260643005,4.16352224349976,0,0,0,0,0,1.96870362758636 -InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,0.520821630954742,0,0,0,0.142857149243355,0.666666686534882,4,0,0,52.2674255371094,0,0,0,0,0,0.0714285746216774,0,0,0.333333343267441,0,1.33333337306976,0,0,0.00510204071179032,0,0,0,0,0,0,0,0,0.0539949238300323,0,0,0,0,0,24,6,0,0,0,0,0,2,0,2.22222232818604,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5.154700756073,2.64273452758789,0,0,28.408899307251,0,2.48803377151489,12.0081768035889,0.5,0,0,0,1.33333337306976,4,7.32714033126831,0,0,0,11.3312282562256,0,0,10.0081768035889,0,0,0,0,0.333333343267441,5.03999996185303,1,29,0,0,0,0,0,0,55.0831069946289,0,0,0,53.1347694396973,3.58496260643005,2.5118579864502,0,0,2,0,0,1.0059289932251 -InChI%3D1S%2FC18H16N2O7S2%2Fc1-10-7-11%282%2916%2828%2822%2C23%2924%298-14%2810%2919-20-15-9-17%2829%2825%2C26%2927%2912-5-3-4-6-13%2812%2918%2815%2921%2Fh3-9%2C19H%2C1-2H3%2C%28H%2C22%2C23%2C24%29%28H%2C25%2C26%2C27%29,7.93718481063843,166.960006713867,0,0,5.3738808631897,4.23710632324219,51,3.76346349716187,0.577350258827209,2872.21655273438,1,0.235702261328697,3871.34228515625,2.45148634910583,0,1.46147859096527,1.44286894798279,0.0646305605769157,1.18675184249878,3.48670125007629,6.72638320922852,0,0.678451597690582,0.331916570663452,0,10.4341831207275,0,0.0186572354286909,14.8453550338745,0,0,4,2.60013604164124,1,0.0666533038020134,3.38812446594238,0,0.149838209152222,595,23.6586894989014,1,0,4.02681016921997,0.25,0,0,0,8.859375,0,0,5.25777769088745,0,0,0,0,0,0.184249803423882,2,0,0,0,2,8,0,4,0,21.5601139068604,13.3918838500977,2,0,4401.701171875,0,14.1755037307739,47.3967666625977,1,5.14318466186523,2.21480870246887,5,10.2921543121338,0,50.7024192810059,16.8899765014648,4.14073944091797,8.5538911819458,62.9798011779785,6,6.80223226547241,68.0492248535156,5.13764667510986,68.7629470825195,3.03216218948364,0,0.5,1397.10998535156,10.5928373336792,2232,0,0,0,0.438664078712463,0,0,2422.23681640625,1,0,0,4249.3583984375,5.85798120498657,16.1585540771484,0,2,3,6,0,9.76940059661865 -InChI%3D1S%2FC9H4F3N3O4S%2Fc10-9%2811%2C12%297%2816%2914-8-13-4%283-20-8%295-1-2-6%2819-5%2915%2817%2918%2Fh1-3H%2C%28H%2C13%2C14%2C16%29,4.18003606796265,132.679992675781,0.458566069602966,0,2.70586347579956,2.60760712623596,26,1.82236266136169,0.288675129413605,1159.65246582031,0,0.20412415266037,1200.443359375,1.01451373100281,0,0.520062506198883,0.604545474052429,0.0134987309575081,0.86237245798111,0.512992799282074,4.50703191757202,1,0.34177154302597,0.0454271920025349,0.75394743680954,4.44344043731689,0,0.00269974628463387,5.24973821640015,0,0,0,0.806065320968628,1,0.107108667492867,0.953585743904114,0,0.111772589385509,353,16.3718814849854,0,1,0.902746856212616,0,0,1,0,6.40582704544067,1,0,4.25,0,0.235702261328697,0,0,0,0.287457466125488,0,0,1,1,3,4,0,0,0,14.9138488769531,9.26987552642822,1,0.338061690330505,1282.30590820312,0,9.51916122436523,34.8117256164551,0.833333313465118,1.31037068367004,0,2,6.87029600143433,3,29.0190601348877,5.87101554870605,0,4.6957893371582,48.0468826293945,4,3.31979608535767,39.6226654052734,2.4961793422699,36.2425765991211,1.60859644412994,0,0.454545468091965,245.110000610352,3.38654565811157,894,1.34123075008392,0,0,0.464041620492935,0,0,990.612731933594,0.5,0,0,1606.17761230469,5.32192802429199,10.1042881011963,0.113077633082867,0,1,3,0,5.70082187652588 -InChI%3D1S%2FC20H19NO3%2Fc1-20%282%2910-9-13-15%2824-20%2911-16%2823-4%2917-18%2813%2921%283%2914-8-6-5-7-12%2814%2919%2817%2922%2Fh5-11H%2C1-4H3,6.65838050842285,38.7700004577637,1.65523326396942,1.63299322128296,4.58276700973511,2.55581068992615,48,3.42604804039001,0.25,2375.25170898438,0,0,3681.16674804688,2.55961799621582,0,1.33647608757019,1.5995512008667,0.117851130664349,0.546985328197479,0,5.20828104019165,0,1.04295885562897,0.168203353881836,0.40824830532074,9.3944845199585,0,0,15.2365789413452,1,0,3,2.07414174079895,0,0.0768057405948639,3.05118560791016,0,0.170689880847931,399,17.4156379699707,2,0,4.04992532730103,1.08364999294281,0,0,0,6.3106575012207,0,0,2.82333326339722,0,0,2,0,0,0.224656850099564,4,0,0,1,2,9,0,4,0.25,17.0601139068604,11.4266519546509,0,0,4102.3662109375,0,11.2200775146484,26.6833953857422,1,5.80259275436401,5.30222702026367,1,9.62755584716797,0,29.1590156555176,17.2723503112793,7.42786931991577,8.69066524505615,45.6535682678223,7,7.78535461425781,52.3180313110352,5.75079965591431,53.0325355529785,4.37420654296875,0,0.5,1564.0400390625,13.1870088577271,1141,1.85250663757324,0,0,0.607585906982422,0,0,1921.11511230469,0,0,0,3673.05615234375,5.58496236801147,14.2134103775024,0,0,1,5,0,7.93455600738525 -InChI%3D1S%2FC9H15Br6O4P%2Fc10-1-7%2813%294-17-20%2816%2C18-5-8%2814%292-11%2919-6-9%2815%293-12%2Fh7-9H%2C1-6H2,9.83447360992432,54.5699996948242,0,0,8.80783653259277,1.79280209541321,24,2.1695032119751,0.176776692271233,1414.1875,0,0,1380.51721191406,1.75757551193237,0,1.88350570201874,1.14420306682587,0.0186432246118784,0,0,2.914057970047,0,0.567844867706299,0,1.5,2.76260256767273,6,0,3.4160749912262,0,0,0,4.32536792755127,0,0,2.17406964302063,0,0,287,20,0,0,2.11522603034973,0,0,0,0,10.6875,0,0,9.5625,0,0,3,0,0,0,0,0,0,0,6,3,0,0,1.5,15.5960121154785,9.36352062225342,0,0,1445.25231933594,0,7.96694564819336,288.296844482422,1,3.18856120109558,0,1,5.81284093856812,0,63.6533355712891,5.5027928352356,0,2.77195644378662,85.2536849975586,0,2.52378296852112,203.039840698242,1.60339784622192,100.779823303223,0.732962906360626,3,0.5,776.109985351562,0.5,910,0,0,0,0,6,0,1392.84375,0,0,0,1564.35595703125,5.32192802429199,20.0626068115234,0,0,0,0,0,11.9793787002563 -InChI%3D1S%2FC6H4N4O4%2Fc7-6-9-8-5%2814-6%293-1-2-4%2813-3%2910%2811%2912%2Fh1-2H%2C%28H2%2C7%2C9%29,2.52946448326111,NA,0,0,1.60345101356506,1.12200844287872,16,1.0183277130127,0,667.781494140625,2,0,553.567321777344,0.504290342330933,1,0.267970412969589,0.264328092336655,0,0.25,0.5,2.28916168212891,1,0.114575482904911,0.0226729940623045,0.942809045314789,2.90863704681396,0,0,3.23302745819092,0,0,0,0.443629264831543,0,0.0643191561102867,0.506465673446655,0.816496610641479,0.060931321233511,181,10.5155553817749,0,0,0.414641737937927,0,0,0,0,4.24489784240723,1,0,2.34319519996643,0,0.235702261328697,1,0,0.142857149243355,0.321975260972977,0,0,0,0,2,3,0,0,0.333333343267441,10.1293916702271,6.66470384597778,0,0.365148365497589,651.739013671875,0,6.25553274154663,18.5378284454346,1,1,0,2,4.85859775543213,0,18.4600296020508,3.69772696495056,0,3.76564860343933,27.0056133270264,2,2.46063017845154,21.0640640258789,1.74958980083466,17.7090358734131,0.952015101909637,1,0.5,259.079986572266,2.52506470680237,310,0,0,0,0.435857951641083,0,0,575.035888671875,1,0,0,914.364440917969,4.80735492706299,6.81225776672363,0.0634834766387939,0,1,2,0,3.67486381530762 -InChI%3D1S%2FC3H7N3O3%2Fc4-3%288%296%285-9%291-2-7%2Fh7H%2C1-2H2%2C%28H2%2C4%2C8%29,1.25200533866882,96.9800033569336,0,0,0.654852211475372,0.5,9,0.280117720365524,0,263.628570556641,0,0,144.633926391602,0.065618097782135,1,0.120710678398609,0,0,0.16666667163372,0.646330416202545,1.08925569057465,0,0,0.0158113874495029,0,1.20710682868958,NA,0,0.804737865924835,1,0,0,0.203561648726463,1,0,0.151606187224388,0.333333343267441,0,63,9,0,0,0.0591247007250786,0,0,0,0,4.83950614929199,0,0,3.55555558204651,0,0,0,0,0.5,0,0,0,0,0,2,0,0,0,0,7.27602100372314,4.21874380111694,2,1,241.509704589844,0,3.20102000236511,12.4033708572388,0.666666686534882,1,0,1,2.12665247917175,0,10.0761938095093,0.816496610641479,0,1.37965285778046,11.8510341644287,0,0.537457466125488,11.7955665588379,0,10.0438623428345,0,0,0.400000005960464,153.059997558594,0,96,0,0,0,0,2,0,261.248962402344,0,0,0,284.332672119141,4.16992521286011,4.61131620407104,0,0,1,0,0,2.21224331855774 -InChI%3D1S%2FC20H22O3%2Fc1-20%282%2C19%2821%2922%2923-16-12-10-15%2811-13-16%2918-9-5-7-14-6-3-4-8-17%2814%2918%2Fh3-4%2C6%2C8%2C10-13%2C18H%2C5%2C7%2C9H2%2C1-2H3%2C%28H%2C21%2C22%29,6.63018846511841,46.5299987792969,1.79058766365051,2,4.53993988037109,2.14877486228943,37,3.20663666725159,0.20412415266037,1840.39624023438,0,0.20412415266037,2162.2861328125,2.37744426727295,0,1.1556156873703,1.32212722301483,0.102062076330185,0.888561725616455,0.5,4.8323769569397,0,0.8866206407547,0.180415511131287,0.666666686534882,5.68255567550659,0,0.0186339002102613,7.62213659286499,0,0,0,1.84704899787903,0,0.106586590409279,2.30468845367432,0,0.147498190402985,463,17.8111991882324,0,0,2.7332706451416,0.5,0,1,0,7.48611116409302,0,0,4.15879011154175,0,0,1,0,0,0.234708055853844,2,0,0,1,2,12,0,5,0,16.4493827819824,10.9711637496948,1,0,2593.58520507812,0,10.4313611984253,25.3234062194824,1,16.3161487579346,3.04000782966614,1,8.50482082366943,0,26.3283672332764,20.8120422363281,2.34095144271851,6.37375259399414,39.0991134643555,4,5.43456125259399,40.5414886474609,3.42893862724304,31.9962768554688,2.62289619445801,1,0.5,1703.03002929688,4.67604637145996,1264,1.55034387111664,0,0,0.349584937095642,3,0,1568.2294921875,0,0,0,2586.29077148438,5.52356195449829,13.5811824798584,0,0,1,8,0,8.07384872436523 -InChI%3D1S%2FC11H24N2O%2Fc1-3-4-5-6-7-8-9-10-11-13%282%2912-14%2Fh3-11H2%2C1-2H3,3.93777942657471,32.6699981689453,0,0,2.47465872764587,0.288675129413605,12,1.51533627510071,0,600.62890625,0,0,458.259735107422,0.946504533290863,0,0.141421362757683,0.58089143037796,0,0,0,0.492799282073975,0,0.348252266645432,0,0,0.348461717367172,0,0,0.246399641036987,1,0,0,0.157735019922256,1,0,0.111535504460335,0,0,237,14,0,0,0.0788675099611282,0.0909090936183929,0,0,0,11.0769233703613,0,0,11,0,0,0,0,0,0,2,0,0,0,2,8,0,0,0,10.6484184265137,6.80806064605713,0,1,529.642578125,0,4.77696895599365,15.4944448471069,1,13.1851243972778,3.81913924217224,1,3.24740028381348,0,14.2458248138428,0,0,1.83080685138702,14.0520219802856,0,1.16957592964172,12.9965543746948,0.738626778125763,10.6644620895386,0.459787994623184,0,0.5,1187.03002929688,0,435,0,0,0,0,9,0,615.350280761719,0,0,0,588.972717285156,4.80735492706299,9.66663646697998,0,0,0,0,0,5.85312223434448 -InChI%3D1S%2FC2H6O3P%2Fc1-4-6%283%295-2%2Fh1-2H3%2Fq%2B1,2.08156394958496,35.5299987792969,0,0,1.05409252643585,0.288675129413605,4,0.263523131608963,0,51.3635177612305,0,0,11.3944225311279,0,0,0.107582867145538,0,0,0,0,0.577350258827209,0,0,0,1,0.288675129413605,0,0,0,0,0,0,0.215165734291077,0,0,0.107582867145538,0,0,29,6,0,0,0,0.25,0,0,0,3.20000004768372,0,0,3,0,0,2,0,0,0,2,0,0,0,0,0,0,0,0.5,4.99156379699707,2.80806040763855,0,0,35.2940368652344,0,1.92166829109192,13.9738206863403,1,0,0,1,1.39384686946869,0,12.9699382781982,0,0,0.288675129413605,10.481086730957,0,0,5.32836771011353,0,1,0,0,0.5,91.0400009155273,0,31,0,0,0,0,0,0,59.896915435791,0,0,0,46.7160263061523,3.58496260643005,4.80588388442993,0,0,0,0,0,2.75298833847046 -InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,2.04359650611877,45.8199996948242,0,0,1.31215047836304,0.705118358135223,12,0.768270313739777,0,455.863525390625,0,0,224.225357055664,0.382261961698532,0,0.246155083179474,0.118254981935024,0,0.232307806611061,0.5,1.49826681613922,1,0.0327086187899113,0.0480260848999023,0,2.17455840110779,0,0,2.13370633125305,0,0,0,0.463156819343567,0,0.0277777779847383,0.491504997014999,0,0.0402003787457943,76,8.10000038146973,0,0,0.390184938907623,0,0,0,0,3.40828394889832,0,0,1.99111115932465,0,0,0,0,0,0.0833333358168602,1,0,0,0,1,5,0,1,0,7.56047773361206,4.71521425247192,0,0,467.438720703125,0,4.16961240768433,11.9089260101318,0.666666686534882,3.96540641784668,1.3731781244278,2,3.03412985801697,0,11.2731170654297,4.29827976226807,1.41421353816986,2.33534574508667,14.7710237503052,2,1.34171581268311,13.8269233703613,0.565641164779663,10.1587371826172,0.240562617778778,0,0.400000005960464,199.029998779297,1,114,0,0,0,0.131445854902267,0,0,416.365631103516,0,0,0,567.701110839844,4.32192802429199,5.57311105728149,0,0,0,4,0,2.91610550880432 -InChI%3D1S%2FC12H12N2O3%2Fc1-3-14-6-9%2812%2816%2917%2910%2815%298-5-4-7%282%2913-11%288%2914%2Fh4-6H%2C3H2%2C1-2H3%2C%28H%2C16%2C17%29,4.11751079559326,70.5,0,0,2.97862076759338,1.3893735408783,29,2.02296876907349,0,1239.33227539062,0,0,1463.32092285156,1.48792099952698,0,0.576763868331909,0.867717504501343,0,0.416814535856247,0.944940805435181,3.26715970039368,0,0.424282401800156,0.0959113389253616,0,5.18520259857178,0,0,7.75214290618896,1,0,1,1.17214870452881,0,0.0414556711912155,1.54383063316345,0,0.0965318158268929,204,13.4320983886719,0,1,2.00089716911316,0.16666667163372,0,1,0,5.32544374465942,0,0,2.55999994277954,0,0,0,0,0,0.113402299582958,2,0,0,0,5,3,0,2,0,12.5769853591919,8.04091262817383,1,0.5,1859.51965332031,0,7.41695213317871,20.0433826446533,1,1.96925938129425,2.436678647995,2,6.12906551361084,0,19.8272018432617,9.57081317901611,3.02611374855042,5.04838275909424,29.4599361419678,3,4.15119504928589,32.9862174987793,3.02827024459839,31.4238185882568,1.62775564193726,1,0.5,752.049987792969,6.63197565078735,470,0,0,0,0.314383894205093,2,0,1048.52038574219,0,0,0,1773.66137695312,5.08746290206909,9.80440139770508,0,0,2,2,0,5.53851985931396 -InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,0.566946685314178,0,0,0,0.321428567171097,0,1,0,0,95.7451095581055,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,14,4,0,0,0,0,0,0,0,3,0,0,4,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,3.41421365737915,1.91421353816986,0,0,23.4958324432373,0,1,19.4255065917969,0.5,1,0,0,0.5,0,6.90347480773926,0,0,0,5.90347480773926,0,0,8.71275329589844,0,0,0,0,0.333333343267441,3.01999998092651,0,10,0,0,0,0,0,0,120.742179870605,0,0,0,58.8698501586914,3,3.26778674125671,0,0,0,0,0,1.38389337062836 -InChI%3D1S%2FC13H28N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-13-15%282%2914-16%2Fh3-13H2%2C1-2H3,4.6448860168457,32.6699981689453,0,0,2.97465872764587,0.288675129413605,14,1.8688896894455,0,717.381164550781,0,0,574.810729980469,1.19650459289551,0,0.141421362757683,0.757668137550354,0,0,0,0.492799282073975,0,0.473252266645432,0,0,0.348461717367172,0,0,0.246399641036987,1,0,0,0.157735019922256,1,0,0.111535504460335,0,0,319,16,0,0,0.0788675099611282,0.0769230797886848,0,0,0,13.0666666030884,0,0,13,0,0,0,0,0,0,2,0,0,0,2,10,0,0,0,12.0626316070557,7.80806064605713,0,1,646.311584472656,0,5.48407554626465,17.4944458007812,1,17.1586456298828,4.00271654129028,1,3.74740028381348,0,16.2458248138428,0,0,2.18436026573181,16.0520210266113,0,1.41957592964172,14.9965543746948,0.915403425693512,12.6644620895386,0.584787964820862,0,0.5,1609.03002929688,0,656,0,0,0,0,11,0,732.109069824219,0,0,0,705.705749511719,5,11.080849647522,0,0,0,0,0,6.85312223434448 -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%29,3.60706901550293,NA,0,0,1.68543088436127,1.10517168045044,16,1.23819923400879,0,895.083557128906,3,0,886.213745117188,0.682373344898224,0,0.533665716648102,0.463609933853149,0,0,0,1.30262875556946,0,0.144208952784538,0,0,2.45553708076477,0,0,2.7310836315155,0,0,0,0.485017627477646,2,0.0180421955883503,0.697168111801147,0,0.0365953594446182,166,12.0714282989502,0,0,0.655602872371674,0.595275402069092,0,0,0,5.77777767181396,0,0,4.3878116607666,0,0,0,1,0,0.0680413842201233,3,0,0,0,4,1,0,0,0,10.5520420074463,6.61339235305786,0,0,1023.17156982422,0,5.96255350112915,23.5126934051514,1,0,0.819827675819397,0,3.63973236083984,0,17.6135902404785,1.07456994056702,3.46729731559753,3.40121817588806,25.9030170440674,0,2.16166663169861,21.7315120697021,1.70418262481689,25.4038944244385,0.670489072799683,2,0.5,718.059997558594,2.38110160827637,319,0,0,0,0.164266422390938,1,0,820.031860351562,4.0612621307373,0,0,1123.84509277344,4.80735492706299,9.39012813568115,0,0,2,0,0,5.11545133590698 -InChI%3D1S%2FC4H10N2O2%2Fc1-4%287%293-6%282%295-8%2Fh4%2C7H%2C3H2%2C1-2H3,1.77089428901672,52.9000015258789,0,0,0.667832374572754,0.696923434734344,6,0.41572168469429,0,239.752548217773,0,0,119.114356994629,0.048240453004837,0,0.323995530605316,0,0,0,0.200000002980232,0.6910440325737,0,0,0,0,0.902368903160095,NA,0,0.666666686534882,1,0,0,0.221034348011017,1,0,0.269662320613861,0,0,54,8,0,0,0.0996624082326889,0.25,0,0,0,3.9375,0,0,5,0,0,0,0,0,0,2,0,0,0,2,1,0,0,0,6.56891393661499,3.66390252113342,1,1,170.74543762207,0,3.14296913146973,10.2689142227173,0.666666686534882,0,1,1,1.57069683074951,0,8.57791614532471,1,1.15470051765442,0.971404492855072,9.71620559692383,0,0.333333343267441,7.55002069473267,0,6.38383531570435,0,1,0.400000005960464,233.039993286133,0,71,0,0,0,0,1,0,245.543685913086,0,0,0,251.288970947266,4,5.03434610366821,0,0,0,0,0,2.38981294631958 -InChI%3D1S%2FC3H6FN3O2%2Fc4-1-2-7%286-9%293%285%298%2Fh1-2H2%2C%28H2%2C5%2C8%29,1.21738076210022,76.75,0,0,0.639367640018463,0.5,9,0.26545050740242,0,245.457412719727,0,0,127.536903381348,0.0554574131965637,1,0.120710678398609,0,0,0.16666667163372,0.25,1.08925569057465,0,0,0.0158113874495029,0,1.20710682868958,NA,0,0.804737865924835,1,0,0,0.203561648726463,1,0,0.148143723607063,0.333333343267441,0,63,9,0,0,0.0527002476155758,0,0,0,0,4.83950614929199,0,0,3.55555558204651,0,0,0,0,0.5,0,0,0,0,0,2,0,0,0,0,7.27602100372314,4.21874380111694,1,1,222.952270507812,0,3.20102000236511,13.1309461593628,0.666666686534882,1,0,1,2.12665247917175,1,10.3258867263794,0.816496610641479,0,1.37965285778046,12.1007270812988,0,0.537457466125488,12.0867547988892,0,10.5847434997559,0,0,0.400000005960464,124.059997558594,0,96,0,0,0,0,2,0,241.743118286133,0,0,0,265.988586425781,4.16992521286011,4.54206705093384,0,0,1,0,0,2.16327667236328 -InChI%3D1S%2FC14H16N2%2Fc1-9-7-11%283-5-13%289%2915%2912-4-6-14%2816%2910%282%298-12%2Fh3-8H%2C15-16H2%2C1-2H3,4.14273452758789,52.0400009155273,0,0,2.87293410301208,1.27614235877991,24,1.71052324771881,0,1235.54272460938,0,0,1106.58752441406,1.18796277046204,0,0.622008442878723,0.627955734729767,0,0.416666656732559,0,3.11453151702881,0,0.329027146100998,0.124002821743488,0,3.48781371116638,0,0,4.9586329460144,0,0,0,1.2087961435318,0,0.0481125228106976,1.19862878322601,0,0.0999465584754944,230,12.4567470550537,0,0,1.42745113372803,0.142857149243355,0,0,2,5.10416650772095,0,0,2.83111119270325,0,0,0,0,0,0.136082768440247,2,0,0,0,2,8,0,4,0,11.7067422866821,7.57538747787476,0,0,1607.73693847656,0,7.05539989471436,16.7199764251709,0.800000011920929,5.46963167190552,3.06523776054382,0,5.94414329528809,0,17.3323707580566,15.0080585479736,3.78969693183899,4.03467750549316,24.6647415161133,6,3.39886808395386,24.9971122741699,2.18593811988831,16.3323707580566,1.32471287250519,0,0.444444447755814,849.02001953125,5.26933193206787,440,0,0,0,0.350732952356339,0,0,1078.5830078125,0,0.111111111938953,0,1686.6318359375,5,9.61880207061768,0,0,0,6,0,5.30341815948486 -InChI%3D1S%2FC18H25NO6%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2924-9-13-4-6-19-7-5-14%2815%2813%2919%2925-16%2812%2921%2Fh3-4%2C11%2C14-15%2C20%2C23H%2C5-10H2%2C1-2H3,7.0288348197937,96.3000030517578,2.16097092628479,0.63245552778244,5.58913707733154,2.11449432373047,46,3.85256600379944,0.117851130664349,2092.56127929688,0,0.16666667163372,3042.1279296875,2.34076189994812,0,1.14418661594391,1.45734167098999,0.0456435456871986,0.975561857223511,1.28049027919769,6.14030265808105,0,0.92769855260849,0.329530596733093,1.90000247955322,9.12922191619873,0,0.0398821197450161,10.1778497695923,1,0,2,2.67461323738098,0,0.225366085767746,3.43654584884644,0,0.301487296819687,396,19.7530860900879,2,0,3.42996501922607,0.200000002980232,0,2,0,7.93499994277954,0,0,3.70408153533936,0,0.19245009124279,2,0,0,0.383276641368866,2,2,0,1,6,4,0,2,0.200000002980232,18.1898708343506,11.9012327194214,2,0,3135.76635742188,0,10.8681240081787,30.0068016052246,0.5,6.79064464569092,3.2093026638031,2,10.0932712554932,0,30.1552925109863,17.0301761627197,3.49456715583801,7.70803689956665,45.8666915893555,0,5.21671295166016,55.0207138061523,3.9629693031311,53.9104270935059,2.98981118202209,3,0.333333343267441,2104.07006835938,7.17539262771606,1297,2.47687101364136,0,0,0.594116032123566,6,0,1758.13452148438,0,0,0,3021.44165039062,5.64385604858398,14.6040258407593,0.127240225672722,0,4,0,0,8.69950199127197 -InChI%3D1S%2FC6H11NO2%2Fc1-3-5-6%284-2%297%288%299%2Fh5H%2C3-4H2%2C1-2H3,1.71437311172485,45.8199996948242,0,0,1.0364955663681,0.5,9,0.583597242832184,0,321.606689453125,0,0,191.92448425293,0.218873172998428,0,0.12855489552021,0,0,0.16666667163372,0.5,1.08925569057465,1,0,0.0152145158499479,0,1.20710682868958,0,0,0.804737865924835,0,0,2,0.27824130654335,0,0,0.297906488180161,0,0,63,9,1,0,0.158441662788391,0.200000002980232,0,0,0,4.83950614929199,0,0,3.55555558204651,0,0,0,0,0,0,2,0,0,0,2,2,0,0,0,7.27602100372314,4.21874380111694,0,0,301.876861572266,0,3.20102000236511,10.9089260101318,0.666666686534882,1.65096366405487,2.80396580696106,2,2.12665247917175,0,9.27311706542969,2.38110160827637,0.816496610641479,1.37965285778046,10.7710237503052,0,0.537457466125488,10.660737991333,0,8.494553565979,0,0,0.400000005960464,289.029998779297,0,96,0,0,0,0,2,0,325.473388671875,0,0,0,337.726470947266,4.16992521286011,5.75527381896973,0,0,1,0,0,3.05344557762146 -InChI%3D1S%2FC10H22N2O%2Fc1-3-5-7-9-12%2811-13%2910-8-6-4-2%2Fh3-10H2%2C1-2H3,3.44952630996704,32.6699981689453,0,0,2.15503239631653,0.20412415266037,12,1.28208804130554,0,562.29638671875,0,0,474.413299560547,0.697569608688354,0,0.100000001490116,0.466643810272217,0,0,0,0.492799282073975,0,0.231685176491737,0,0,0.594861328601837,NA,0,0.492799282073975,1,0,0,0.182246178388596,1,0,0.207735031843185,0,0,174,13,0,0,0.182246178388596,0.100000001490116,0,0,0,10.0833330154419,0,0,8.33333301544189,0,0,0,0,0,0,2,0,0,0,4,6,0,0,0,9.94131088256836,6.34606504440308,0,1,537.389099121094,0,4.26583766937256,14.4944448471069,1,9.65811824798584,3.94930672645569,1,3.009202003479,0,13.2458248138428,0,0,1.91861128807068,13.218207359314,0,1.18972265720367,13.3289251327515,0.82887876033783,12.3289251327515,0.450523793697357,0,0.5,1000.03002929688,0,314,0,0,0,0,8,0,570.298889160156,0,0,0,567.144653320312,4.70043992996216,8.95952987670898,0,0,0,0,0,5.42924308776855 -InChI%3D1S%2FC14H12FNO%2Fc1-10%2817%2916-14-8-4-12%285-9-14%2911-2-6-13%2815%297-3-11%2Fh2-9H%2C1H3%2C%28H%2C16%2C17%29,3.71278405189514,32.5900001525879,0,0,2.33576250076294,1.23438096046448,22,1.55758905410767,0,1084.14855957031,0,0,1015.91485595703,1.02642393112183,0,0.404196351766586,0.497108727693558,0,0.0833333358168602,0,1.99328589439392,0,0.293966561555862,0.0277777779847383,0,2.82330298423767,0,0,3.48612022399902,0,0,0,0.63097357749939,1,0.0555555559694767,0.765062570571899,0,0.0506993904709816,294,13.4320983886719,0,0,0.775111854076385,0,0,1,0,6.25,0,0,4,0,0,0,0,0,0.16666667163372,1,0,0,0,1,10,0,2,0,12.2507123947144,8.14786720275879,1,0,1320.46655273438,0,7.43030643463135,19.6365013122559,0.833333313465118,9.90748405456543,1.29867160320282,0,5.42332935333252,1,19.2462482452393,14.960919380188,1.19921183586121,4.31927299499512,26.5476837158203,4,3.48821902275085,23.8280334472656,2.15834188461304,19.4121551513672,1.5127124786377,0,0.454545468091965,628.030029296875,2.66940569877625,578,0,0,0,0.23848395049572,0,0,958.198059082031,0,0,0,1422.65295410156,5.08746290206909,9.39119338989258,0,0,1,8,0,5.2525372505188 -InChI%3D1S%2FC6H6N2O3%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2Fh1-3%2C9H%2C7H2,2.00022840499878,92.0699996948242,0,0,1.22483849525452,0.971404492855072,14,0.645625233650208,0,492.999603271484,0,0,254.359100341797,0.394091933965683,0,0.259686440229416,0.142356008291245,0,0.333333343267441,0.814325273036957,2.12630128860474,1,0.0305836480110884,0.0339391753077507,0,2.02068448066711,0,0,2.72215032577515,0,0,0,0.424495458602905,0,0.0240562614053488,0.356338948011398,0,0.0354054644703865,99,9.09090900421143,0,0,0.353600591421127,0,0,0,1,3.59999990463257,0,0,2.21453285217285,0,0,0,0,0.200000002980232,0.0680413842201233,0,0,0,0,0,6,0,0,0,8.43072128295898,5.10906076431274,1,0,532.935180664062,0,4.7717170715332,14.0433835983276,1,1.65096366405487,0,2,3.58154726028442,0,12.7713947296143,5.85380077362061,0,2.19468545913696,17.767578125,3,1.74405467510223,17.2107582092285,0.978095650672913,10.5462961196899,0.336287319660187,0,0.5,179.050003051758,1.65096366405487,152,0,0,0,0.175366476178169,0,0,443.027709960938,0,0,0,634.695434570312,4.45943164825439,5.52032470703125,0,0,0,3,0,2.83907103538513 -InChI%3D1S%2FC3H5N3O9%2Fc7-4%288%2913-1-3%2815-6%2811%2912%292-14-5%289%2910%2Fh3H%2C1-2H2,1.98977029323578,165.149993896484,0,0,0.966812252998352,1.42886900901794,14,0.51867014169693,0,331.524932861328,0,0,320.957824707031,0.255696803331375,0,0.209138229489326,0.0892033651471138,0,0,2.65669870376587,1.21957874298096,3,0.0338578522205353,0,4.69194936752319,1.33776438236237,0,0,1.70570075511932,0,0,0,0.209531024098396,0,0,0.198431700468063,0,0,172,15,0,0,0.153724387288094,0,0,0,0,8.18685150146484,0,0,10.2857141494751,0,0,3,0,0,0,0,0,0,0,2,1,0,0,0.908560276031494,11.8449354171753,6.9135913848877,0,0,346.561798095703,0.56462162733078,6.43796873092651,23.0501861572266,1,0.5,0,6,3.10926818847656,0,19.9774703979492,2,0,2.18477773666382,25.7971458435059,0,1.71696293354034,18.8704147338867,0.925776898860931,20.9774398803711,0.736781120300293,1,0.5,151.119995117188,0,424,0,0,0,0,2,0,314.39013671875,0,0,0,379.246215820312,4.90689039230347,7.00743913650513,0,0,0,0,0,3.27271676063538 -InChI%3D1S%2FC4H7N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2H%2C1%2C3H2%2C%28H2%2C5%2C8%29,1.27604103088379,76.75,0,0,0.645085036754608,0.5,9,0.280756294727325,0,298.062164306641,0,0,172.440216064453,0.0847126021981239,1,0.120710678398609,0,0,0.16666667163372,0.25,1.08925569057465,0,0,0.0158113874495029,0,1.20710682868958,NA,0,0.804737865924835,1,0,1,0.19438648223877,1,0,0.141088843345642,0.333333343267441,0,63,9,1,0,0.0691462531685829,0,0,1,0,4.83950614929199,0,0,3.55555558204651,0,0,0,0,0.5,0,0,0,0,0,1,0,0,0,0,7.27602100372314,4.21874380111694,1,1,274.158325195312,0,3.20102000236511,11.6289024353027,0.666666686534882,1,1.41421353816986,1,2.12665247917175,0,9.74410152435303,0.816496610641479,0.25,1.37965285778046,11.5189418792725,0,0.537457466125488,11.4082860946655,0,9.32448959350586,0,0,0.400000005960464,153.050003051758,0,96,0,0,0,0,1,0,299.018615722656,0,0,0,318.690551757812,4.16992521286011,4.74145269393921,0,0,1,0,0,2.21251201629639 -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%29,3.04593586921692,124.220001220703,0,0,1.85359787940979,1.39516818523407,20,1.13159239292145,0,812.459045410156,0,0,655.753112792969,0.524005591869354,0,0.340259999036789,0.238036543130875,0,0.284517794847488,0.946721136569977,2.72668361663818,1,0.114852920174599,0.0216940492391586,0.907166600227356,3.53570580482483,0,0,3.72042369842529,1,0,0,0.511464953422546,2,0.0809129029512405,0.549318671226501,0,0.0591005310416222,280,13.4320983886719,1,0,0.385653704404831,0,0,2,0,5.76000022888184,1,0,3.48444437980652,0,0.214076176285744,0,0,0,0.411866188049316,0,0,0,0,2,3,0,0,0,12.4138488769531,8.05855083465576,1,1.33748066425323,810.793273925781,0.16666667163372,7.57446479797363,22.3122978210449,1,2.10257887840271,0,3,5.75431346893311,0,21.7924003601074,5.89347696304321,0,4.50595331192017,31.5041694641113,2,2.8917977809906,26.0607109069824,1.75651609897614,20.3727874755859,1.01843369007111,0,0.5,304.089996337891,1.55034387111664,580,0,0,0,0.523541152477264,1,0,708.919311523438,0.333333343267441,0,0,1088.00964355469,5.08746290206909,8.30821895599365,0.069376029074192,0,2,2,0,4.42289352416992 -InChI%3D1S%2FC12H13N3O2%2Fc16-9-7-8%2813-1-2-13%2912%2817%2911%2815-5-6-15%2910%289%2914-3-4-14%2Fh7H%2C1-6H2,4.88131093978882,43.1699981689453,0,0,2.81718921661377,1.28645730018616,29,2.12561440467834,0,1425.11242675781,0,0,1800.02136230469,1.43304240703583,0,0.621719896793365,0.812445163726807,0,0.437474399805069,0.200000002980232,2.898118019104,0,0.452179193496704,0.138439759612083,0,5.16036033630371,0,0,8.11326122283936,3,0,6,1.08203196525574,0,0.312860637903214,1.5310800075531,0,0.475481152534485,217,10.8800001144409,1,0,1.96647226810455,0,0.866025388240814,0,0,3.74609780311584,0,0.5,1.86555624008179,0,0,0,0,0,0.803452134132385,0,0,0,0,6,0,0,0,0,11.568549156189,8.25401973724365,0,0,2004.92431640625,0.766309440135956,7.90294790267944,19.6289024353027,0.75,5.13504266738892,0,2,5.72209024429321,0,22.1598510742188,11.8415718078613,0,5.15855836868286,24.3254795074463,0,4.21790742874146,33.3458671569824,2.47045612335205,36.8404197692871,1.45665061473846,0,0.428571432828903,817.049987792969,6.08364343643188,461,0,0,0,1.49169266223907,3,0.670820415019989,1128.74523925781,0,0,0.335410207509995,1714.06115722656,5.08746290206909,9.47812843322754,0,0,5,0,0,6.05378532409668 -InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,1.40467715263367,0,0,0,0.654653668403625,0.40824830532074,2,0,0,177.264175415039,0,0,0,0,0,0.288675129413605,0,0,0,0,0.40824830532074,0,0,0,0,0,0,0,0,0,0,0,0.327326834201813,0,0,0,0,0,19,5,1,0,0,0.5,0,1,0,2.25,0,0,4,0,0,0,1,0,0,2,1,0,0,2,0,0,0,0,4.28445720672607,2.27005553245544,0,0,62.833869934082,0,1.80209517478943,12.7127532958984,0.5,0,1,0,0.816496610641479,0,5.95173740386963,1,2,0,5.95173740386963,0,0,5.90347480773926,0,0,0,0,0.333333343267441,101.01000213623,0,18,0,0,0,0,0,0,202.214141845703,0,0,0,156.362060546875,3.32192802429199,4.21124362945557,0,0,1,0,0,1.94332885742188 -InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,1.38873016834259,0,0,0,0,0,0,0,0,78.1987609863281,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,6,3,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,1,0,0,0,2,0,0,0,0,2.70710682868958,1.41421353816986,0,0,0,0,0.70710676908493,46.2580909729004,1,0,1,0,0,0,7.65267562866211,0,0,0,6.65267562866211,0,0,0,0,0,0,0,0.5,43.0099983215332,0,4,0,0,0,0,1,0,111.527198791504,0,0,0,31.3256549835205,2.58496260643005,3.67106771469116,0,0,0,0,0,2.09583687782288 -InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,2.17541480064392,52.8199996948242,0,0,1.14061212539673,0.901047587394714,11,0.71400249004364,0,529.390014648438,NA,0,331.091003417969,0.431203037500381,NA,0.249071195721626,0.141808107495308,0,0,0.142857149243355,1.05047678947449,NA,0.0676819086074829,0,0,1.38447082042694,NA,0,NA,NA,NA,0,NA,NA,0.0277777779847383,NA,0,0.0248451996594667,115,9.09090900421143,0,NA,NA,0,0,1,NA,4.13265323638916,NA,0,3.26530623435974,0,0,NA,NA,0,0.0833333358168602,1,0,NA,NA,1,6,NA,0,0,8.26758480072021,5.18154048919678,NA,0,511.763366699219,NA,4.75544691085815,12.9089260101318,0.75,3.30192732810974,0.894427180290222,NA,2.94016623497009,NA,11.9965543746948,6.29469060897827,1.14471423625946,2.23148417472839,16.0482978820801,2,1.74555850028992,12.3286466598511,0.788991153240204,9.16246128082275,0.532657027244568,0,0.428571432828903,290.029998779297,0.965489387512207,166,0,0,NA,0.142258897423744,0,0,492.451721191406,0,0,0,645.596069335938,4.45943164825439,6.15104198455811,0,NA,1,4,NA,3.21579432487488 -InChI%3D1S%2FC5H11N3O3%2Fc1-2-6-5%2810%298%287-11%293-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,1.70274019241333,85.4899978637695,0,0,0.940762579441071,0.402368932962418,12,0.495105147361755,0,384.403167724609,0,0,312.366851806641,0.192866832017899,0,0.115432038903236,0.0640766695141792,0,0.117851130664349,0.646330416202545,1.06903564929962,0,0.0158113874495029,0.0141421351581812,0,1.49162459373474,0,0,1.38388347625732,1,0,0,0.225358620285988,2,0,0.234326258301735,0,0,103,11,0,0,0.170290693640709,0,0,0,0,6.69421482086182,0,0,4.44444465637207,0,0,0,0,0,0,1,0,0,0,4,0,0,0,0,8.69023418426514,5.25674867630005,2,1.41421353816986,404.566558837891,0,3.72296214103699,14.4033708572388,0.75,1.10520946979523,0.965489387512207,1,2.73259806632996,0,12.2423791885376,1.31037068367004,0.333333343267441,1.95284569263458,14.017219543457,0,0.925528645515442,15.2938442230225,0.284517794847488,14.708324432373,0.0833333358168602,0,0.428571432828903,331.059997558594,0,172,0,0,0,0,3,0,377.940277099609,0.333333343267441,0,0,420.789245605469,4.45943164825439,6.2656364440918,0,0,1,0,0,3.20918464660645 -InChI%3D1S%2FC8H16N2O3%2Fc1-3-5-6-7-10%289-12%298%2811%2913-4-2%2Fh3-7H2%2C1-2H3,2.61081862449646,58.9700012207031,0,0,1.55059254169464,0.402368932962418,14,0.87500262260437,0,486.997894287109,0,0,440.531280517578,0.42969337105751,0,0.107978478074074,0.238839402794838,0,0.117851130664349,0.25,1.06903564929962,0,0.10501516610384,0.0117851132526994,0.70710676908493,1.45710682868958,NA,0,1.3148478269577,1,0,0,0.205973833799362,1,0,0.222784593701363,0,0,159,13,0,0,0.194541275501251,0.111111111938953,0,0,0,8.59171581268311,0,0,6.12244892120361,0,0,1,0,0,0,2,0,0,0,4,3,0,0,0,10.1044483184814,6.25674867630005,0,1,512.227355957031,0,4.43006896972656,16.0433826446533,0.800000011920929,3.9779007434845,2.81280064582825,2,3.25160050392151,0,14.2421007156372,1.67081260681152,0.471404522657394,2.23858118057251,16.2655143737793,0,1.11214172840118,17.2659473419189,0.689826428890228,16.5420475006104,0.344913214445114,0,0.444444447755814,628.049987792969,0,290,0,0,0,0,5,0,484.14404296875,0,0,0,520.349060058594,4.70043992996216,8.15470600128174,0,0,1,0,0,4.53354597091675 -InChI%3D1S%2FC2H5NS%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,1.25623059272766,62.6500015258789,0,0,0,0.577350258827209,0,0,0,134.804580688477,0,0,0,0,1,0.335410207509995,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9,4,0,0,0,0,0,1,0,1.33333337306976,0,0,NA,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,3.5773503780365,1.73205077648163,0,0,0,0,1.73205077648163,10.4877414703369,1,0,0,0,0,0,4.83597040176392,0,1,0,6.94943475723267,0,0,0,0,0,0,0,0.5,52.0200004577637,0,9,0,0,0,0,0,0,162.695770263672,0,0,0,103.386726379395,3,3.34164071083069,0,0,1,0,0,1.42082035541534 -InChI%3D1S%2FC5H3Cl5%2Fc1-2%284%287%298%293%286%295%289%2910%2Fh1H3,3.73655438423157,0,0,0,2.38946056365967,1.05156683921814,12,0.888375282287598,0,843.957580566406,0,0,520.7177734375,0.321428567171097,0,0.909593820571899,0,0,0.496011286973953,0,2.42848968505859,0,0,0.413815498352051,0,2.26581168174744,0,0,2.60712242126465,0,0,1,2.02906656265259,0,0,1.75142049789429,0,0,70,10,0,0,2.07920145988464,0,0,2,0,4,0,0,3.11111116409302,0,0,0,5,0,0,1,1,0,0,1,0,0,0,0,8.309401512146,4.46410179138184,0,0,874.680114746094,0,4.20626735687256,48.5637664794922,0.666666686534882,0,0,0,2.93247842788696,0,18.7586860656738,0,2.14913988113403,1.2142448425293,39.1359329223633,0,0.444444447755814,43.0394058227539,0,35.1359329223633,0,0,0.400000005960464,54.0499992370605,3.96540641784668,121,0,0,0,0,0,0,802.017272949219,0,0,0,1001.26330566406,4.32192802429199,8.66946697235107,0,0,4,0,0,4.08473348617554 -InChI%3D1S%2FC12H10N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,2.871098279953,24.7199993133545,0,0,1.79332733154297,0.40824830532074,15,1.10479164123535,0,789.3232421875,0,0,535.936096191406,0.694594323635101,0,0.149071201682091,0.21729202568531,0,0,0,0.866025388240814,0,0.114548899233341,0,0,1.18728744983673,0,0,1.33742988109589,0,0,0,0.238799259066582,2,0.0641500279307365,0.259384572505951,0,0.0286887660622597,212,10.5155553817749,0,0,0.236179545521736,0,0,0,0,5.77777767181396,0,0,3.59183669090271,0,0,0,0,0,0.20412415266037,0,0,0,0,0,12,0,0,0,9.63998222351074,6.94948959350586,0,0,786.245300292969,0,5.58542203903198,14.7199764251709,0.800000011920929,12.7378730773926,0,0,4.43265295028687,0,15.6923589706421,7.16293048858643,0,3.42303419113159,18.9971122741699,2,2.70790815353394,16.3294811248779,1.28445708751678,10.9971113204956,0.870790839195251,0,0.444444447755814,443.019989013672,0.333333343267441,343,0,0,0,0.144337564706802,0,0,724.2197265625,1,0,0,946.122192382812,4.80735492706299,7.66792964935303,0,0,0,10,0,4.46858072280884 -InChI%3D1S%2FC2H5NO2%2Fc1-5-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.509276688098907,53.310001373291,0,0,0.193349167704582,0.40824830532074,2,0,0,81.2131805419922,0,0,0,0,1,0.0456435456871986,0,0,0,0,0.40824830532074,0,0,0,0.5,0,0,0,0,0,0,0,0.0456435456871986,0,0,0,0,0,19,5,0,0,0,0,0,0,0,2.25,0,0,4,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,4.28445720672607,2.27005553245544,1,0,31.8128147125244,0,1.80209517478943,6.90892601013184,0.5,0,0,0,0.816496610641479,0,5.16246128082275,0,0.5,0,5.88140106201172,0,0,2.49827718734741,0,0,0,0,0.333333343267441,61.0299987792969,0,18,0,0,0,0,0,0,93.8053283691406,0,0,0,72.0409851074219,3.32192802429199,2.85546183586121,0,0,1,0,0,1.08597922325134 -InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.909137308597565,0,0,0,0,0,0,0,0,64.7898406982422,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,3,0,0,0,0,0,0,0,2,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,2.70710682868958,1.41421353816986,0,0,0,0,0.70710676908493,18.4255065917969,1,0,0,0,0,0,5.90347480773926,0,0,0,8.71275329589844,0,0,0,0,0,0,0,0.5,10.0200004577637,0,4,0,0,0,0,1,0,91.8749542236328,0,0,0,24.6561908721924,2.58496260643005,2.97489356994629,0,0,0,0,0,1.60356748104095 -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%2C1H3,5.66599464416504,40.6199989318848,0,0,4.06157636642456,1.07653844356537,37,2.87698173522949,0,1895.3642578125,0,0,2709.72338867188,2.0102436542511,0,0.456542521715164,1.13316130638123,0,0.433583050966263,0.25,3.24205446243286,0,0.694051146507263,0.10667135566473,0,6.18063640594482,0,0,9.50682735443115,2,0,0,1.10123932361603,0,0.137000188231468,1.6854362487793,0,0.149133294820786,380,17.8111991882324,0,0,2.15956854820251,0,0,2,0,8.39273357391357,0,0,3.81944441795349,0,0.0641500279307365,0,0,0,0.451859205961227,1,0,0,0,1,15,0,1,0,16.2338409423828,11.236382484436,0,0,2815.28833007812,1,9.47519779205322,25.268913269043,0.666666686534882,17.9505424499512,2.13182950019836,2,8.28871440887451,0,26.6889133453369,18.2539119720459,0.913967549800873,7.2416205406189,37.4329681396484,2,5.93089008331299,41.7613372802734,3.83419013023376,42.7606887817383,2.73833060264587,1,0.400000005960464,1519.0400390625,4.68954133987427,1109,0,0,0,0.63146436214447,3,0,1599.06652832031,0,0,0,2687.67358398438,5.52356195449829,13.1830968856812,0.0288675129413605,0,2,10,0,8.01674842834473 -InChI%3D1S%2FC15H11NO2%2Fc1-8-6-7-11-12%2813%288%2916%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C16H2%2C1H3,4.42252826690674,60.1599998474121,0,0,3.35151839256287,1.33241188526154,35,2.3164176940918,0,1571.24890136719,0,0,1942.91186523438,1.65098083019257,0,0.597574770450592,0.93836784362793,0,0.601001560688019,0.200000002980232,3.985595703125,0,0.546919941902161,0.155536323785782,0,6.73738718032837,0,0,10.8864765167236,0,0,2,1.38155233860016,0,0.0642361119389534,1.8607474565506,0,0.129106134176254,237,13.0050001144409,0,0,2.42774963378906,0,0,0,1,4.83555555343628,0,0,1.98347103595734,0,0,0,0,0,0.175925925374031,1,0,0,0,1,7,0,5,0,12.861442565918,8.6090612411499,0,0,2515.92114257812,0,7.98535537719727,19.9089260101318,1,5.15518665313721,1.22054314613342,2,7.46243953704834,0,20.8303699493408,15.9953508377075,2.41710042953491,6.25888252258301,31.660737991333,6,5.26281070709229,38.321475982666,3.4858717918396,34.3729400634766,2.42994666099548,0,0.5,655.030029296875,13.8563365936279,519,0,0,0,0.445511013269424,0,0,1291.48315429688,0,0,0,2338.84375,5.16992521286011,9.85794830322266,0,0,2,6,0,5.68495750427246 -InChI%3D1S%2FC22H32O2%2Fc1-17%289-7-10-18%282%2914-16-24-20%284%2923%2912-13-21-19%283%2911-8-15-22%2821%2C5%296%2Fh7%2C9-10%2C12-14H%2C8%2C11%2C15-16H2%2C1-6H3,7.28530263900757,26.2999992370605,2.61049914360046,1.72758090496063,4.46549701690674,2.38962864875793,31,2.9908652305603,0.20412415266037,1798.31701660156,0,0.0833333358168602,1857.11157226562,1.62169170379639,0,1.62271893024445,1.20536088943481,0.176776692271233,0.367851138114929,0,3.59375286102295,0,0.37843519449234,0.225261896848679,0.5,5.07159423828125,0,0.0510310381650925,5.3940372467041,0,0,6,2.29137563705444,0,0.0441941730678082,3.15134692192078,0,0.158098042011261,569,22.0416660308838,6,0,3.1732976436615,2.0915675163269,0,1,0,10.87109375,0,0,8.79238796234131,0,0,1,0,0,0.0589255653321743,6,4,0,1,7,3,0,0,0,18.1649265289307,11.2200508117676,0,0,2240.19482421875,0,10.5079345703125,25.5489387512207,0.875,10.9012756347656,11.431601524353,1,7.01395225524902,0,24.9962768554688,12.6900701522827,6.3576922416687,5.15379476547241,33.7707443237305,0,3.14590311050415,31.6641845703125,2.64973950386047,27.9962768554688,1.09547412395477,0,0.466666668653488,2584.02001953125,1.97008371353149,1709,1.32402980327606,0,0,0.218443363904953,4,0,1637.86596679688,0,0,0,2320.2080078125,5.58496236801147,16.1090259552002,0,0,5,0,0,8.75565433502197 -InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,2.00526142120361,92.0699996948242,0,0,1.19616663455963,0.993793487548828,14,0.686696887016296,0,495.660827636719,NA,0,293.870300292969,0.404188603162766,NA,0.262592285871506,0.114351935684681,0,0.232307806611061,0.944940805435181,1.85140001773834,NA,0.0311635658144951,0.0274249538779259,0,2.5294976234436,NA,0,3.35758996009827,NA,NA,0,0.398336470127106,NA,0.0240562614053488,0.402203172445297,0,0.0354054644703865,89,9.09090900421143,0,NA,NA,0,0,0,1,3.59999990463257,NA,0,2.21453285217285,0,0,NA,NA,0.25,0.0680413842201233,0,0,NA,0,0,6,NA,0,0,8.43072128295898,5.10906076431274,NA,0,539.649047851562,0,4.80337953567505,14.0433835983276,0.666666686534882,1.65096366405487,0,NA,3.37654876708984,NA,12.7713947296143,5.85380077362061,0,2.50549149513245,17.767578125,3,1.89818668365479,17.2107582092285,0.653482377529144,13.9017562866211,0.307529658079147,0,0.400000005960464,179.050003051758,1.65096366405487,148,0,0,NA,0.175366476178169,0,0,444.764465332031,0,0,0,639.095947265625,4.45943164825439,5.52032470703125,0,NA,0,3,NA,2.83907103538513 -InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.585410177707672,44.0800018310547,0,0,0,0.577350258827209,0,0,0,64.1731872558594,0,0,0,0,1,0.111803397536278,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9,4,0,0,0,0,0,1,0,1.33333337306976,0,0,NA,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,3.5773503780365,1.73205077648163,1,0,0,0,1.73205077648163,5.13445711135864,1,0,0,0,0,0,3.49827718734741,0,1,0,4.0517430305481,0,0,0,0,0,0,0,0.5,52.0200004577637,0,9,0,0,0,0,0,0,79.0419998168945,0,0,0,52.4556083679199,3,2.44721364974976,0,0,1,0,0,0.973606824874878 -InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,3.56145358085632,35.25,0,0,2.18141603469849,0.985598564147949,18,1.30057799816132,0,963.750732421875,0,0,718.500915527344,0.918176889419556,0,0.421290040016174,0.361859768629074,0,0,0,1.62954914569855,0,0.180626302957535,0,0,1.96420383453369,0,0,2.76322031021118,0,0,0,0.554505228996277,0,0.0555555559694767,0.540796756744385,0,0.0702150091528893,240,11.484375,0,0,0.602014720439911,0,0,0,1,5.36507940292358,0,0,3.5,0,0,1,1,0,0.16666667163372,0,0,0,0,0,12,0,0,0,10.6733617782593,7.23718357086182,0,0,1046.67150878906,0,6.48749780654907,23.8472099304199,1,8.69190216064453,0,0,4.93752384185791,0,18.7821063995361,12.3619976043701,0,3.60103964805603,26.5642127990723,4,3.21497464179993,23.5642127990723,1.65425360202789,14.7821063995361,1.06531405448914,0,0.5,466.029998779297,1.53261888027191,404,0,0,0,0.284517794847488,0,0,867.363525390625,0,0,0,1225.615234375,4.90689039230347,8.73829460144043,0,0,0,8,0,4.9066047668457 -InChI%3D1S%2FC3H8N2O2%2Fc1-5%284-7%292-3-6%2Fh6H%2C2-3H2%2C1H3,1.18651235103607,52.9000015258789,0,0,0.562991499900818,0.288675129413605,5,0.185546189546585,0,171.201019287109,0,0,54.1669654846191,0.0182574186474085,0,0.141421362757683,0,0,0,0.200000002980232,0.492799282073975,0,0,0,0,0.40824830532074,NA,0,0.20412415266037,1,0,0,0.157735019922256,1,0,0.085546188056469,0,0,45,7,0,0,0.0182574186474085,0,0,0,0,4.16666650772095,0,0,3.83999991416931,0,0,0,0,0,0,1,0,0,0,2,0,0,0,0,5.69867038726807,3.30806040763855,1,1,112.257606506348,0,2.30209517478943,9.26891422271729,0.666666686534882,1,0.816496610641479,1,1.47839784622192,0,7.57791662216187,0,0,0.696923434734344,7.38411378860474,0,0.20412415266037,6.38383531570435,0,4.21764993667603,0,0,0.400000005960464,154.039993286133,0,50,0,0,0,0,2,0,181.283050537109,0,0,0,163.016357421875,3.80735492706299,4.16410255432129,0,0,0,0,0,1.96224331855774 -InChI%3D1S%2FC6H12ClN3O3%2Fc1-4%2811%293-8-6%2812%2910%289-13%295%282%297%2Fh4-5%2C11H%2C3H2%2C1-2H3%2C%28H%2C8%2C12%29,3.1215512752533,85.4899978637695,0,0,1.31169557571411,1.11336660385132,15,0.669717490673065,0,586.116027832031,0,0,518.903930664062,0.260017931461334,0,0.577800571918488,0.118283443152905,0,0.232307806611061,0.577757060527802,1.82679963111877,0,0.0835764557123184,0.077012374997139,0,2.51716542243958,0,0,2.09006261825562,1,0,0,0.634818494319916,2,0,0.538956046104431,0,0,133,13,0,0,0.381697088479996,0.142857149243355,0,0,0,6.45333337783813,0,0,5.33333349227905,0,0,0,1,0,0,2,0,0,0,4,1,0,0,0,10.430721282959,5.98526954650879,2,1.41421353816986,632.646728515625,0,5.26460075378418,24.1161251068115,0.75,0,0.63245552778244,1,3.25796985626221,0,16.1941165924072,1.5,2.18224716186523,2.34114027023315,22.7433204650879,0,0.959681570529938,22.8540382385254,0.426346361637115,25.4611034393311,0.358304977416992,2,0.428571432828903,420.070007324219,0.965489387512207,272,0,0,0,0,1,0,560.079223632812,0.333333343267441,0,0,685.151123046875,4.70043992996216,8.14001655578613,0,0,1,0,0,4.10362243652344 -InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,1.59265899658203,45.8199996948242,0,0,0.967012107372284,0.5,9,0.549710214138031,0,350.343994140625,NA,0,126.101943969727,0.312413334846497,NA,0.111803397536278,0.0692608058452606,0,0.16666667163372,0.5,1.04044008255005,NA,0.0234242789447308,0.0124225998297334,0,1.05473780632019,NA,0,1.04044008255005,NA,NA,0,0.189957499504089,NA,0.0320750139653683,0.16965363919735,0,0.0143443830311298,69,7.11111116409302,0,NA,NA,0,0,0,0,3.23966932296753,NA,0,2,0,0,NA,NA,0,0.102062076330185,0,0,NA,0,0,6,NA,0,0,6.69023466110229,4.30453062057495,NA,0,301.99365234375,0,3.6421070098877,10.9089260101318,0.666666686534882,6.08364343643188,0,NA,2.59263896942139,NA,10.2731170654297,3.04182171821594,0,1.80083346366882,12.7710237503052,1,1.25044357776642,10.660737991333,0.451184451580048,6.49455308914185,0.235702261328697,0,0.400000005960464,124.029998779297,0,88,0,0,NA,0.0589255653321743,0,0,326.585784912109,0,0,0,409.316162109375,4.16992521286011,4.65046167373657,0,NA,0,5,NA,2.49943876266479 -InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,1.64768517017365,41.9000015258789,0,0,1.10294711589813,0.20412415266037,7,0.635363698005676,0,277.3349609375,0,0,63.7756233215332,0.364929646253586,0,0.100000001490116,0.0643950551748276,0,0,0,0.492799282073975,0,0.0166666675359011,0,0.200000002980232,0.594861328601837,NA,0,0.492799282073975,1,0,0,0.182246178388596,1,0.0456435456871986,0.16547004878521,0,0.020412415266037,60,6.125,0,0,0.105219885706902,0,0,0,0,3.11111116409302,0,0,1.79999995231628,0,0,1,0,0,0.102062076330185,0,0,0,0,4,0,0,0,0,5.81999111175537,3.9318516254425,0,1,211.328048706055,0,2.91228413581848,10.2689142227173,0.666666686534882,3.30192732810974,0,1,2.30209517478943,0,9.91000843048096,0,0,1.59538793563843,10.8823909759521,0,1.10517168045044,8.55002021789551,0.348461717367172,4.21764993667603,0.144337564706802,0,0.400000005960464,200.039993286133,0,64,0,0,0,0.0721687823534012,4,0,262.876770019531,0,0,0,311.561798095703,4,4.53935098648071,0,0,0,0,0,2.59238004684448 -InChI%3D1S%2FC17H12O6%2Fc1-20-10-6-11-14%288-4-5-21-17%288%2922-11%2915-13%2810%297-2-3-9%2818%2912%287%2916%2819%2923-15%2Fh4-6%2C8%2C17H%2C2-3H2%2C1H3,6.22032785415649,71.0599975585938,0,0,5.1489052772522,1.71298611164093,44,4.142991065979,0,2078.9736328125,0,0,3050.47338867188,2.76151323318481,0,0.797630667686462,1.88165390491486,0,0.563091933727264,0.25,4.77183055877686,0,1.29783916473389,0.200447961688042,1.44741547107697,9.372727394104,0,0,13.8004693984985,0,0,2,2.01895928382874,0,0.263788491487503,3.26357293128967,0,0.357752442359924,371,15.2702331542969,2,0,3.96599912643433,0,0,2,0,5.5,0,0,2.08284020423889,0,0.29264360666275,4,0,0,0.661460280418396,1,0,0,0,1,6,0,5,1.51622176170349,15.7148141860962,11.1858720779419,0,0,3314.45043945312,0,10.5820302963257,27.6468143463135,0.800000011920929,2.52726197242737,0.908832609653473,2,9.92727088928223,0,30.3209190368652,16.7302055358887,2.4911732673645,9.53385257720947,47.8661346435547,5,7.65975141525269,50.6418380737305,6.33019351959229,53.1858177185059,5.1583833694458,4,0.444444447755814,1175.06005859375,21.3672943115234,999,0,0,0,1.16455733776093,2,0,1635.28662109375,0,0,0,3283.14013671875,5.52356195449829,12.4051551818848,0.162714943289757,0,2,1,0,7.66728591918945 -InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H,2.58179330825806,26.2999992370605,0,0,1.79486393928528,0.622008442878723,14,1.22033607959747,0,629.067138671875,0,0,352.019012451172,0.839010834693909,0,0.219913199543953,0.366250514984131,0,0.0833333358168602,0,1.29197371006012,0,0.177149802446365,0.0240562614053488,0.5,1.95425176620483,0,0,2.71106457710266,0,0,0,0.441986858844757,0,0.0532932952046394,0.569400668144226,0,0.0708615332841873,108,7.63888883590698,0,0,0.627074122428894,0,0,1,0,3.1640625,0,0,1.60000002384186,0,0,1,0,0,0.151374712586403,0,0,0,0,0,7,0,1,0,7.68179845809937,5.36017322540283,0,0,700.335083007812,0,4.72284078598022,12.5489377975464,1,6.63197565078735,0,1,3.80187177658081,0,12.9962759017944,8.44211196899414,0,3.1080687046051,18.1028366088867,2,2.60960268974304,15.6604595184326,1.43704426288605,8.99627590179443,0.811929047107697,0,0.5,290.019989013672,1.65096366405487,144,0,0,0,0.282117545604706,2,0,552.516235351562,0,0,0,830.081115722656,4.45943164825439,6.04011106491089,0,0,1,4,0,3.64682960510254 -InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,4.38706636428833,77.3399963378906,0,0,3.01163721084595,0.985598564147949,18,2.02431726455688,0,1239.86193847656,0,0,951.536987304688,1.59137761592865,0,0.600698351860046,0.807720065116882,0,0,0,1.62954914569855,0,0.476289659738541,0,0,1.96420383453369,0,0,2.76322031021118,0,0,0,0.897750914096832,0,0.0555555559694767,1.01845073699951,0,0.100116394460201,240,11.484375,0,0,1.23275125026703,0,0,0,2,5.36507940292358,0,0,3.5,0,0,0,0,0,0.16666667163372,0,0,0,0,0,12,1,0,0,10.6733617782593,7.23718357086182,0,0,1375.40869140625,0,6.48749780654907,21.847728729248,1,8.69190216064453,0,0,4.93752384185791,0,19.6719417572021,12.3619976043701,0,3.60103964805603,28.3438816070557,4,3.21497464179993,25.3438816070557,1.65425360202789,15.6719408035278,1.06531405448914,0,0.5,574.030029296875,1.53261888027191,404,0,0,0,0.284517794847488,0,0,1104.96435546875,0,0.100000001490116,0,1581.14050292969,4.90689039230347,8.99824714660645,0,0,0,8,0,5.44482946395874 -InChI%3D1S%2FC19H17N3%2Fc20-16-7-1-13%282-8-16%2919%2814-3-9-17%2821%2910-4-14%2915-5-11-18%2822%2912-6-15%2Fh1-12%2C20H%2C21-22H2,5.19636726379395,75.8899993896484,0,0,3.57229280471802,1.47713649272919,33,2.43646693229675,0,2014.00524902344,0,0,2584.720703125,1.76880323886871,1,0.58828341960907,0.912832200527191,0,0.16666667163372,0,2.98060655593872,0,0.575890302658081,0.0625,0,4.43136072158813,0,0,6.58400583267212,0,0,5,1.07362878322601,0,0.0833333358168602,1.43117260932922,0,0.087630569934845,360,16.84375,4,0,1.76343166828156,0,0,0,2,7.71349859237671,0,0,4.30839014053345,0,0,0,0,0,0.25,0,2,0,0,0,10,0,2,0,15.5267333984375,10.6310300827026,0,0,2867.443359375,0,9.63720607757568,23.079963684082,1,17.5260677337646,0,0,7.81453371047974,0,24.498556137085,27.5189113616943,0,6.16699028015137,33.9971122741699,4,5.49236536026001,33.9971122741699,3.44690561294556,30.498556137085,2.60947561264038,0,0.5,1219.03002929688,6.25644588470459,1026,0,0,0,0.394337564706802,0,0,1723.1337890625,0,0.300000011920929,0,2779.34350585938,5.45943164825439,12.0829038619995,0,0,3,8,0,7.04145193099976 -InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,1.95842659473419,13.1400003433228,0,0,1.3616201877594,0.333333343267441,9,0.906177043914795,0,471.492492675781,0,0,157.593872070312,0.494945228099823,0,0.142258897423744,0.196636587381363,0,0.0833333358168602,0,0.942809045314789,NA,0.0925643891096115,0.0196418557316065,0,1.5,NA,0,1.41421353816986,NA,NA,0,0.314441025257111,NA,0.0670614913105965,0.394233018159866,0,0.0613984279334545,70,5.76000022888184,0,NA,0.300349175930023,0,0,0,0,2.31952667236328,NA,0,0.996539771556854,2,0.117851130664349,NA,NA,0,0.25,0,0,NA,0,1,6,NA,1,0,6.10444784164429,4.46632671356201,NA,0,400.184600830078,0,3.73552012443542,9.77446937561035,0.333333343267441,6.86171770095825,0,NA,3.21632647514343,NA,10.6641836166382,6.6689920425415,0,2.68676519393921,13.9962759017944,0,1.77903914451599,9.66418361663818,0.936856329441071,4.33209180831909,0.560395419597626,0,0.25,184.009994506836,1,79,0,0,0,0.294627815485001,0,0,415.041076660156,0,0,0,613.159057617188,4.16992521286011,4.87234973907471,0.0340206921100616,NA,0,6,NA,2.88918519020081 -InChI%3D1S%2FC12H9N3O3S%2Fc16-12-7-3-1-2-4-8%287%2913-11%2814-12%299-5-6-10%2819-9%2915%2817%2918%2Fh1-6%2C11%2C13H%2C%28H%2C14%2C16%29,5.07208108901978,118.680000305176,0,0,3.86295175552368,1.3717850446701,29,2.70886492729187,0,1621.06530761719,1,0,1744.9150390625,1.7320464849472,0,0.658393144607544,1.03120076656342,0,0.414266437292099,0.595275402069092,3.28471231460571,1,0.591856837272644,0.107262946665287,0,4.77707195281982,0,0,6.46119165420532,0,0,0,1.38852727413177,1,0.148484319448471,1.71969139575958,0,0.181132480502129,318,13.9591836929321,0,0,1.83527803421021,0,0,1,0,5.78000020980835,0,0,2.88000011444092,0,0.117851130664349,0,0,0,0.274971663951874,0,0,1,0,2,8,0,1,0,13.4054126739502,9.14786720275879,1,0.400000005960464,2099.146484375,0,8.49438858032227,28.5311241149902,1,4.70643424987793,0,2,7.10202932357788,0,26.6095199584961,11.3806419372559,0,5.88682413101196,40.8041305541992,4,4.59363174438477,41.4958534240723,3.30791139602661,32.5471611022949,2.19343996047974,1,0.5,558.070007324219,6.07259321212769,701,0,0,0,0.544827580451965,0,0,1356.65380859375,0.5,0,0,2288.08251953125,5.24792766571045,10.424334526062,0.102062076330185,0,1,6,0,6.33429670333862 -InChI%3D1S%2FC8H10O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-7%2C9H%2C1H3,2.08665704727173,20.2299995422363,0,0,1.28197705745697,0.5,9,0.731555283069611,0,451.376800537109,0,0,192.192230224609,0.417401641607285,0,0.225324496626854,0.129875838756561,0,0.16666667163372,0,1.04044008255005,0,0.0536005049943924,0.0430331490933895,0,1.05473780632019,0,0,1.04044008255005,0,0,0,0.399440497159958,0,0.0320750139653683,0.343092858791351,0,0.0185185186564922,69,7.11111116409302,0,0,0.266293674707413,0,0,0,0,3.23966932296753,0,0,2,0,0,0,0,0,0.102062076330185,1,0,0,0,1,6,0,1,0,6.69023466110229,4.30453062057495,1,0,409.581604003906,0,3.6421070098877,9.77446937561035,0.666666686534882,6.08364343643188,1.34123075008392,0,2.59263896942139,0,9.33209228515625,4.74510288238525,1.41421353816986,1.80083346366882,11.6641836166382,1,1.25044357776642,9.66418361663818,0.451184451580048,5.66418409347534,0.235702261328697,1,0.400000005960464,289.010009765625,1,88,0,0,0,0.0589255653321743,0,0,423.320892333984,0,0,0,533.544982910156,4.16992521286011,5.41131544113159,0,0,0,5,0,3.03490781784058 -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%2C1-2H3,14.3354663848877,104.139999389648,9.53602313995361,2.31898379325867,11.668119430542,3.996497631073,85,9.41854858398438,0.321975260972977,4396.54541015625,0,0.55756676197052,6595.490234375,6.94144344329834,0,2.52933573722839,4.91856336593628,0.224923878908157,1.86477935314178,1.43938672542572,10.575098991394,0,3.38395380973816,1.06487166881561,1.09162104129791,17.9087390899658,0,0.272967100143433,26.2441005706787,1,0,5,6.50152826309204,0,0.366010159254074,10.8333721160889,0,0.80411422252655,1757,35.3107643127441,3,0,14.6406936645508,0.16666667163372,0,1,0,14.6319446563721,0,0,6.95155715942383,0,0.0721687823534012,1,2,0,0.508357048034668,2,1,0,3,7,14,0,5,0,31.7000961303711,20.9625301361084,2,0,7427.69482421875,0,19.643497467041,64.4323120117188,1,0,5.09344291687012,3,17.206615447998,0,54.7266731262207,31.6506214141846,4.04143524169922,14.3236303329468,81.3277893066406,2,11.5602998733521,97.0793228149414,8.4569091796875,96.7215347290039,6.21558332443237,4,0.5,6757.08984375,8.10690975189209,8301,7.92202663421631,1.10520946979523,0,1.22368335723877,13,0,3620.32958984375,0,0,0,6668.5380859375,6.45943164825439,27.2856616973877,0.0721687823534012,0,4,4,0,17.0294246673584 -InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,2.20967483520508,52.0400009155273,0,0,1.28393113613129,0.760079681873322,10,0.726155757904053,0,538.678894042969,0,0,180.876937866211,0.444296807050705,0,0.355648905038834,0.13738726079464,0,0.16666667163372,0,1.47827804088593,0,0.00801875349134207,0.0277777779847383,0,1.55802857875824,0,0,2.07593297958374,0,0,0,0.48582935333252,0,0.0240562614053488,0.461769163608551,0,0.0550550147891045,67,7.11111116409302,0,0,0.50458174943924,0,0,0,2,2.72222232818604,0,0,1.70414197444916,0,0,0,1,0,0.0680413842201233,0,0,0,0,0,6,0,0,0,6.85337114334106,4.19837713241577,0,0,512.916015625,0,3.87279200553894,17.4327297210693,0.666666686534882,1.65096366405487,0,0,2.86036610603333,0,11.2841081619263,5.85380077362061,0,1.81676292419434,16.5682163238525,3,1.33160018920898,14.9282035827637,0.504473328590393,8.72638034820557,0.0680413842201233,0,0.400000005960464,184.029998779297,1.65096366405487,84,0,0,0,0.20412415266037,0,0,496.256896972656,0,0.333333343267441,0,672.976928710938,4.16992521286011,5.5206446647644,0,0,0,3,0,2.88233089447021 -InChI%3D1S%2FC3H5N3O%2Fc1-2-6%283-4%295-7%2Fh2H2%2C1H3,0.897412657737732,56.4599990844727,0,0,0.513527154922485,0.20412415266037,6,0.146703124046326,0,160.652328491211,0,0,43.5250205993652,0,0,0.0707106813788414,0,0,0,0,0.61237245798111,0,0,0,0,0.61237245798111,NA,0,0,1,1,0,0.131200969219208,1,0,0.0734002366662025,0.333333343267441,0,36,7,0,0,0,0,0,0,0,4.16666650772095,0,0,2.66666674613953,0,0,0,0,0.5,0,1,0,0,0,2,0,0,0,0,5.69867038726807,3.34606528282166,0,1,118.846786499023,0,2.09077024459839,8.85443305969238,1,0.5,1.15470051765442,1,1.73205077648163,0,7.41200971603394,0,0,0.866025388240814,7.41200971603394,0,0,7.35654258728027,0,4.0517430305481,0,0,0.5,79.0400009155273,0,48,0,0,0,0,1,0,169.15576171875,0,0,0,153.962753295898,3.80735492706299,3.95699596405029,0,0,0,0,0,1.85312235355377 -InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,1.04676640033722,17.0699996948242,0,0,0.493239730596542,0,4,0.220622062683105,0,223.977874755859,0,0,92.1725997924805,0.0903391689062119,0,0,0.0261891391128302,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,54,7,5,0,0,0,0,1,0,6,0,0,6,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,5.5355339050293,3.41421365737915,0,0,139.16032409668,0,2.06066012382507,7.77446889877319,1,5.67623996734619,1.91925978660583,1,1.20710682868958,0,6.33209180831909,0,0,0.676776707172394,5.33209180831909,0,0.353553384542465,4.33209180831909,0.176776692271233,3.33209204673767,0,0,0.5,154.009994506836,0,56,0,0,0,0,0,0,247.237609863281,0,0,0,185.55012512207,3.80735492706299,4.29499959945679,0,0,0,0,0,2.14638590812683 -InChI%3D1S%2FC9H11N3O%2Fc13-11-12-6-2-4-9%2812%298-3-1-5-10-7-8%2Fh1%2C3%2C5%2C7%2C9H%2C2%2C4%2C6H2,3.18910694122314,45.560001373291,0,0,2.39860916137695,0.469416111707687,16,1.76104366779327,0,801.762329101562,0,0,663.902526855469,0.931074023246765,0,0.26916179060936,0.457889795303345,0,0.136082768440247,0,1.42949759960175,0,0.234466820955276,0.0592965446412563,0,2.47093868255615,0,0,2.85722470283508,1,0,0,0.674624979496002,1,0.111313574016094,0.988320231437683,0,0.10412809252739,150,9.55102062225342,0,1,0.893050968647003,0,0,0,0,4.48148155212402,0,0,2.08333325386047,0,0.117851130664349,0,0,0,0.253436774015427,0,0,0,0,3,5,0,1,0,9.09601211547852,6.41501474380493,0,1,859.573547363281,0,5.1611762046814,14.8544330596924,0.75,7.57547664642334,0,1,4.49757766723633,0,15.5781946182251,6.88320255279541,0,3.75531578063965,19.7167625427246,1,2.58075833320618,17.8274803161621,1.39961671829224,16.0210056304932,0.870627224445343,1,0.428571432828903,469.040008544922,1,241,0,0,0,0.286596477031708,3,0,698.113159179688,0.200000002980232,0,0,1056.57495117188,4.70043992996216,7.2579607963562,0.0912870913743973,0,0,4,0,4.41433906555176 -InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,1.73519885540009,37.2999992370605,0,0,0.560031235218048,0.666666686534882,4,0,0,200.022796630859,0,0,0,0,0,0.423858374357224,0,0,0.333333343267441,0.5,1.33333337306976,0,0,0.067763090133667,0,0,0,0,0,0,0,0,0.437030732631683,0,0,0,0,0,24,6,0,0,0,0,0,1,0,2.22222232818604,0,0,3,0,0,0,2,0,0,0,0,0,0,1,0,0,0,0,5.154700756073,2.64273452758789,1,0,98.8671493530273,0,2.48803377151489,22.9744453430176,0.5,0,0,1,1.33333337306976,0,9.56765842437744,0,0,0,19.0548820495605,0,0,15.7279424667358,0,0,0,1,0.333333343267441,19.0400009155273,1,29,0,0,0,0,0,0,210.162460327148,0,0,0,194.496383666992,3.58496260643005,4.200599193573,0,0,1,0,0,2.0257134437561 -InChI%3D1S%2FC3H9O3P%2Fc1-5-7%283%2C4%296-2%2Fh1-3H3,1.70556962490082,45.3400001525879,0,0,0.995433986186981,1.20710682868958,6,0.11185934394598,0.25,106.816329956055,0,0,14.3390026092529,0,0,0.381244421005249,0,0.0456663854420185,0,0,1.70710682868958,0,0,0,1,1,0,0,0,0,0,0,0.538770139217377,0,0,0.248858496546745,0,0,34,7,0,0,0,0.908560276031494,0,0,0,2.34375,0,0,2.66666674613953,0,0,2,0,0,0,3,0,0,0,0,0,0,0,0.5,5.91421365737915,3.12132024765015,0,0,81.895637512207,0,2.87132024765015,14.9738206863403,1,0,0,1,1.91421353816986,0,15.5487785339355,0,0,0.25,14.4773626327515,0,0,7.32836771011353,0,1,0,0,0.5,183.039993286133,0,44,0,0,0,0,0,0,111.335556030273,0,0,0,121.275115966797,3.80735492706299,4.89590072631836,0,0,0,0,0,2.30964756011963 -InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,3.15693640708923,0,0,0,3.37808275222778,0.288675129413605,4,0.642857134342194,0,403.634490966797,0,0,43.3590660095215,0,0,0.566946685314178,0,0,0,0,0.577350258827209,0,0,0,0,0.288675129413605,2,0,0,0,0,0,1.75631833076477,0,0,1.26254642009735,0,0,29,6,0,0,0,0,0,0,0,3.20000004768372,0,0,3,0,0,0,1,0,0,0,0,0,0,2,1,0,0,0,4.99156379699707,2.80806040763855,0,0,222.678283691406,0,1.92166829109192,100.228935241699,1,0.5,0,0,1.39384686946869,0,18.2570877075195,2,0,0.288675129413605,23.9097633361816,0,0,73.4994583129883,0,19.6369514465332,0,1,0.5,70.0299987792969,0,31,0,0,0,0,2,0,433.149627685547,0,0,0,368.651885986328,3.58496260643005,7.05337905883789,0,0,0,0,0,4.14090394973755 -InChI%3D1S%2FC3H6O3S%2Fc4-7%285%293-1-2-6-7%2Fh1-3H2,2.42603993415833,NA,0,0,1.5402774810791,1.20710682868958,4,1.02061414718628,0.25,378.366729736328,0,0,0,0.20437978208065,0,0.365569025278091,0,0.0417188480496407,0,0.5,1.20710682868958,0,0,0,1,1.45710682868958,0,0,0.5,0,0,0,0.403014659881592,0,0.102189891040325,0.446163654327393,0,0.0208594240248203,34,5.14285707473755,0,0,0.0834376960992813,0,0,0,0,1.5,0,0,1.1851851940155,0,0.125,1,0,0,0.25,0,0,0,0,2,1,0,0,0,5.3284273147583,3.20710682868958,0,0,164.179504394531,0,3.37132024765015,15.4511604309082,0.5,2.38110160827637,0,2,1.95710682868958,0,16.6710758209229,0,0,1.33210682868958,16.9913463592529,0,0.5,5.32836771011353,0,0,0,0,0.333333343267441,127.040000915527,0,39,0,0,0,0.125,3,0,355.687530517578,0,0,0,506.468109130859,3.80735492706299,4.21317529678345,0.125156536698341,1,0,0,0,2.96380305290222 -InChI%3D1S%2FC8H18N2O2%2Fc1-2-3-6-10%289-12%297-4-5-8-11%2Fh11H%2C2-8H2%2C1H3,2.81957983970642,52.9000015258789,0,0,1.70959281921387,0.20412415266037,11,0.940201878547668,0,474.752380371094,0,0,384.436340332031,0.577419936656952,0,0.100000001490116,0.29785630106926,0,0,0.142857149243355,0.492799282073975,0,0.129558876156807,0,0,0.594861328601837,NA,0,0.522692561149597,1,0,0,0.182246178388596,1,0,0.207735031843185,0,0,146,12,0,0,0.196890845894814,0,0,0,0,9.09090900421143,0,0,7.43801641464233,0,0,0,0,0,0,1,0,0,0,4,4,0,0,0,9.23420429229736,5.84606504440308,1,1,450.038970947266,0,3.91228413581848,14.2689142227173,0.800000011920929,7.87963724136353,1.8757506608963,1,2.759202003479,0,12.5779161453247,0,0,1.72839784622192,12.5502986907959,0,1.12993609905243,12.6610174179077,0.696923434734344,11.6610174179077,0.297430664300919,0,0.444444447755814,709.039978027344,0,246,0,0,0,0,7,0,479.172729492188,0,0,0,480.580535888672,4.58496236801147,7.69963645935059,0,0,0,0,0,4.53836441040039 -InChI%3D1S%2FCH2ClF%2Fc2-1-3%2Fh1H2,0.303045749664307,0,0,0,0,0,0,0,0,30.7144584655762,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,3,0,0,0,0,0,0,0,2,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,2.70710682868958,1.41421353816986,0,0,0,0,0.70710676908493,12.2147979736328,1,0,0,0,0,1,4.533522605896,0,0,0,4.66901445388794,0,0,0,0,0,0,0,0.5,10.0200004577637,0,4,0,0,0,0,1,0,44.1005363464355,0,0,0,11.5047273635864,2.58496260643005,2.21896457672119,0,0,0,0,0,1.06904494762421 -InChI%3D1S%2FC26H36O6%2Fc1-4-5-6-22-31-21-12-18-17-8-7-15-11-16%2828%299-10-24%2815%2C2%2923%2817%2919%2829%2913-25%2818%2C3%2926%2821%2C32-22%2920%2830%2914-27%2Fh9-11%2C17-19%2C21-23%2C27%2C29H%2C4-8%2C12-14H2%2C1-3H3,11.0787210464478,NA,8.88564300537109,2.41510200500488,9.64035224914551,3.29683494567871,71,8.25800037384033,0.278838753700256,3650.84497070312,0,0.428103029727936,6327.033203125,6.47380352020264,0,2.25624179840088,4.84951257705688,0.214858189225197,1.59919655323029,0.858639419078827,9.07065677642822,0,3.65960550308228,1.00078225135803,1.48225665092468,17.7277679443359,0,0.24469967186451,28.1064052581787,0,0,5,5.95402526855469,0,0.384256362915039,10.7455549240112,0,0.926156997680664,762,23.7283954620361,3,0,15.4995212554932,0.360562384128571,0,0,0,8.29369831085205,0,0,3.22222232818604,0,0.142258897423744,2,0,0,0.605919063091278,3,1,0,3,5,9,0,4,0.5,22.8885402679443,15.2075281143188,2,0,6892.85302734375,0,14.7850160598755,36.6468124389648,0.875,10.9696893692017,6.27754020690918,2,13.5930318832397,0,38.6567344665527,25.1329002380371,5.5061936378479,12.3924255371094,63.423755645752,0,10.5872917175293,78.5265960693359,8.17338466644287,81.5191421508789,6.52989435195923,6,0.466666668653488,4192.06005859375,10.2642030715942,2570,10.1948347091675,1.10520946979523,0,1.60370373725891,8,0,2860.12353515625,0,0,0,6008.17041015625,6,19.3804264068604,0.0867033451795578,0,3,0,0,12.3069734573364 -InChI%3D1S%2FC8H11NO%2Fc1-6-5-7%2810-2%293-4-8%286%299%2Fh3-5H%2C9H2%2C1-2H3,2.22251844406128,35.25,0,0,1.4769674539566,0.675528645515442,12,0.775159418582916,0,535.625183105469,0,0,251.54670715332,0.479032725095749,0,0.295712292194366,0.183215394616127,0,0.16666667163372,0,1.5738000869751,0,0.0505410879850388,0.0481125228106976,0,1.63432478904724,0,0,2.11185693740845,0,0,0,0.559739589691162,0,0.0240562614053488,0.490197271108627,0,0.0477660782635212,88,8.10000038146973,0,0,0.502622425556183,0.200000002980232,0,0,1,3.40828394889832,0,0,1.99111115932465,0,0,1,0,0,0.0680413842201233,2,0,0,0,1,5,0,1,0,7.56047773361206,4.73638200759888,0,0,562.710083007812,0,4.04189395904541,11.1344566345215,1,1.65096366405487,1.94416129589081,0,3.28412985801697,0,10.8303689956665,5.85380077362061,2.40685200691223,2.02984499931335,13.9965543746948,3,1.56730246543884,13.1627397537231,0.786590874195099,6.8303689956665,0.232307806611061,0,0.5,351.019989013672,1.65096366405487,117,0,0,0,0.184195280075073,0,0,493.006164550781,0,0,0,676.755126953125,4.32192802429199,6.21764945983887,0,0,0,3,0,3.1390814781189 -InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,4.24890756607056,51.3800010681152,0,0,2.88193941116333,0.946923434734344,19,2.16484761238098,0.144337564706802,689.76708984375,1,0.0721687823534012,701.925476074219,1.55598962306976,0,0.378565520048141,0.758107721805573,0.0250125098973513,0.27629292011261,0,2.18041300773621,0,0.390322476625443,0.0862803980708122,0.5,3.33692455291748,0,0.0125062549486756,4.0737771987915,1,0,0,0.898287653923035,0,0.0433229357004166,1.35477447509766,0,0.0699819251894951,162,12.0714282989502,0,0,1.61784827709198,0,0,0,0,5.77777767181396,0,0,3.27272725105286,0,0,1,2,0,0.0721687823534012,0,0,0,0,6,1,0,0,0,10.4413108825684,6.72649192810059,0,0.5,868.334594726562,0,5.48896408081055,37.3448333740234,1,6.77558326721191,0,1,4.27465677261353,0,27.6194343566895,0,0,3.22316241264343,32.3978004455566,0,2.53118348121643,31.7766342163086,1.22888016700745,33.3348693847656,0.650524497032166,0,0.5,659.070007324219,0,307,0,0,0,0.174230858683586,7,0,641.551086425781,0,0,0,855.246337890625,4.80735492706299,9.65240097045898,0,0,0,0,0,6.06197643280029 -InChI%3D1S%2FC7H7FN2O%2Fc1-10%289-11%297-4-2-6%288%293-5-7%2Fh2-5H%2C1H3,2.08167314529419,32.6699981689453,0,0,1.32276964187622,0.6910440325737,13,0.703969180583954,0,495.525665283203,0,0,277.186370849609,0.409326761960983,0,0.237529680132866,0.162500277161598,0,0.117851130664349,0,1.49750399589539,0,0.048956498503685,0.0333333350718021,0,1.6887115240097,0,0,1.85322630405426,1,0,0,0.422969400882721,1,0.0277777779847383,0.37721773982048,0,0.0229216124862432,113,9.09090900421143,0,0,0.314856290817261,0,0,0,0,4.13265323638916,0,0,2.5,0,0,0,0,0,0.0833333358168602,1,0,0,0,0,6,0,0,0,8.26758480072021,5.23638200759888,0,1,517.897277832031,0,4.40548419952393,13.9964895248413,0.75,3.30192732810974,1.15470051765442,1,3.509202003479,1,12.8276100158691,5.65685415267944,0.63245552778244,2.18823194503784,16.3817768096924,2,1.62847018241882,15.4924955368042,0.959815144538879,9.74452495574951,0.396574229001999,0,0.428571432828903,214.039993286133,0.333333343267441,160,0,0,0,0.131445854902267,0,0,452.202880859375,0,0,0,615.223083496094,4.45943164825439,5.99004125595093,0,0,0,4,0,3.06374406814575 -InChI%3D1S%2FC8H8O%2Fc1-2-4-7%285-3-1%298-6-9-8%2Fh1-5%2C8H%2C6H2,2.23265886306763,12.5299997329712,0,0,1.3380241394043,0.333333343267441,9,0.860139191150665,0,464.388854980469,0,0,189.687911987305,0.491639584302902,0,0.179558381438255,0.172737121582031,0,0.0833333358168602,0,0.70710676908493,0,0.0783464834094048,0.0277777779847383,0,0.916666686534882,0,0,0.942809045314789,0,0,0,0.314661234617233,0,0.087630569934845,0.331264495849609,0,0.0826685503125191,79,5.76000022888184,0,0,0.273924201726913,0,0.288675129413605,0,0,2.31952667236328,0,0.16666667163372,1.27999997138977,0,0,1,0,0,0.268728733062744,0,0,0,0,1,6,0,1,0,6.10444784164429,4.46632671356201,0,0,399.434936523438,0,3.73552012443542,9.77446937561035,0.666666686534882,6.94562911987305,0,0,2.64982986450195,0,10.6641836166382,6.08555364608765,0,2.07697582244873,10.3320922851562,1,1.44570577144623,9.66418361663818,0.589255630970001,5.66418409347534,0.333333343267441,1,0.400000005960464,252.009994506836,1,87,0,0,0,0.294627815485001,1,0.16666667163372,410.767578125,0,0,0.0833333358168602,490.266815185547,4.16992521286011,5.07945680618286,0,0,0,5,0,3.13198447227478 -InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,1.02456390857697,12.8900003433228,0,0,0.566487431526184,0,3,0.312602013349533,0,214.456436157227,0,0,0,0.172132596373558,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0286887660622597,0,0,0,36,4.16666650772095,0,1,0,0,0,0,0,2.22222232818604,0,0,1.33333337306976,0,0,0,0,0,0.125,0,0,0,0,2,3,0,0,0,4.24264049530029,3,0,0,107.139686584473,0,2.12132024765015,6.35998821258545,0,6.08364343643188,0,0,1.5,0,6.33237028121948,0,0,1.06066012382507,6.33237028121948,0,0.75,3.16618514060974,0,0,0,0,0,91.0100021362305,0,27,0,0,0,0,0,0,214.527816772461,0,0,0,214.338394165039,3.58496260643005,3.33396482467651,0,0,0,5,0,1.84973108768463 -InChI%3D1S%2FC5H10N2O3%2Fc1-3-7%286-9%295%288%2910-4-2%2Fh3-4H2%2C1-2H3,1.49633288383484,58.9700012207031,0,0,0.876657068729401,0.402368932962418,11,0.418154150247574,0,304.520385742188,0,0,220.754776000977,0.131939724087715,0,0.107978478074074,0.0574286580085754,0,0.117851130664349,0.25,1.11785113811493,0,0,0.0117851132526994,0.70710676908493,1.55473780632019,NA,0,1.04044008255005,1,0,0,0.226684510707855,1,0,0.220512956380844,0,0,81,10,0,0,0.12795202434063,0.16666667163372,0,0,0,5.76000022888184,0,0,3.70247936248779,0,0,1,0,0,0,2,0,0,0,4,0,0,0,0,7.98312759399414,4.75674867630005,0,1,312.490753173828,0,3.34253525733948,13.0433835983276,1,0.25,1.78885436058044,2,2.59750962257385,0,11.2421007156372,1,0.666666686534882,1.78445708751678,13.2655143737793,0,0.471404522657394,14.0997619628906,0.235702261328697,12.2096767425537,0,0,0.5,271.049987792969,0,130,0,0,0,0,2,0,304.970703125,0,0,0,329.330139160156,4.32192802429199,6.03338575363159,0,0,1,0,0,3.03354573249817 -InChI%3D1S%2FC6H7N3O%2Fc1-9%288-10%296-4-2-3-5-7-6%2Fh2-5H%2C1H3,1.79319286346436,45.560001373291,0,0,1.1033102273941,0.402368932962418,11,0.586996495723724,0,443.564331054688,0,0,233.989822387695,0.327829211950302,0,0.157735019922256,0.0999727174639702,0,0.117851130664349,0,1.08925569057465,0,0.0402100346982479,0.0258198883384466,0,1.33925569057465,0,0,1.37377345561981,1,0,0,0.293502807617188,1,0.0248451996594667,0.26573771238327,0,0.0111111113801599,90,8.10000038146973,0,1,0.210975825786591,0,0,0,0,4,0,0,2.28571438789368,0,0,0,0,0,0.102062076330185,1,0,0,0,2,3,0,0,0,7.39734125137329,4.8425350189209,0,1.41421353816986,435.026336669922,0,3.78362226486206,11.8544330596924,1,3.96540641784668,1.01626551151276,1,3.09851837158203,0,11.5781946182251,2.14913988113403,0.5,2.03653573989868,13.7443799972534,1,1.41711032390594,12.8550987243652,0.569035589694977,8.38411331176758,0.319035589694977,0,0.5,199.039993286133,0,121,0,0,0,0.0589255653321743,0,0,412.525329589844,0.333333343267441,0,0,529.376586914062,4.32192802429199,5.55928993225098,0,0,0,4,0,2.82387542724609 -InChI%3D1S%2FC19H30O5%2Fc1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18%2823-15-24-19%2912-16%2817%296-4-2%2Fh12-13H%2C3-11%2C14-15H2%2C1-2H3,5.85506391525269,46.1500015258789,0,0,3.85796165466309,0.666666686534882,29,2.53094530105591,0,1352.02099609375,0,0,1428.64172363281,1.64000129699707,0,0.321975260972977,0.97466778755188,0,0.16666667163372,0,1.79911375045776,0,0.5744309425354,0.0555555559694767,0,2.95090103149414,0,0,3.88759779930115,0,0,0,0.736499011516571,0,0.0548540242016315,1.02304577827454,0,0.0733043998479843,644,20.3136005401611,0,0,1.18211340904236,0.0625,0,0,0,12.3688888549805,0,0,7.42439746856689,0,0.117851130664349,5,0,0,0.222222223877907,2,0,0,0,8,8,0,2,1.78301441669464,17.0373229980469,11.846866607666,0,0,1634.99267578125,0,9.20195770263672,27.8723449707031,1,14.9108333587646,3.93795084953308,0,7.28209543228149,0,28.3209190368652,11.9529457092285,1.04504311084747,5.86873388290405,34.0953903198242,4,4.37867212295532,32.8735809326172,3.17443227767944,30.9851036071777,2.29109382629395,0,0.5,2473.05004882812,3.30192732810974,1767,0,0,0,0.312285453081131,11,0,1229.59497070312,0,0,0,1695.08544921875,5.58496236801147,14.9741163253784,0.0294627826660872,0,0,2,0,8.99367046356201 -InChI%3D1S%2FC4H9N3O3%2Fc5-4%289%297%286-10%292-1-3-8%2Fh8H%2C1-3H2%2C%28H2%2C5%2C9%29,1.60555863380432,96.9800033569336,0,0,0.871079981327057,0.5,10,0.405874669551849,0,324.013061523438,0,0,209.1337890625,0.170729443430901,1,0.120710678398609,0.046399001032114,0,0.16666667163372,0.57235711812973,1.08925569057465,0,0,0.0158113874495029,0,1.17258894443512,NA,0,0.735702276229858,1,0,0,0.203561648726463,1,0,0.164600849151611,0.333333343267441,0,85,10,0,0,0.0990471839904785,0,0,0,0,5.76000022888184,0,0,4.48000001907349,0,0,0,0,0.5,0,0,0,0,0,2,1,0,0,0,7.98312759399414,4.71874380111694,2,1,306.787048339844,0,3.55457329750061,13.4033708572388,1,2.38110160827637,0,1,2.39565467834473,0,11.0761938095093,1.04004192352295,0,1.47517478466034,12.8510341644287,0,0.642228543758392,12.7403774261475,0.380039840936661,10.8779554367065,0,0,0.5,234.059997558594,0,134,0,0,0,0,3,0,320.495330810547,0,0,0,347.727752685547,4.32192802429199,5.31842279434204,0,0,1,0,0,2.71224331855774 -InChI%3D1S%2FC2H5N3O2%2Fc1-5%284-7%292%283%296%2Fh1H3%2C%28H2%2C3%2C6%29,0.928863227367401,76.75,0,0,0.428999245166779,0.569035589694977,6,0.0386698320508003,0,168.463088989258,0,0,26.9302577972412,0,1,0.150000005960464,0,0,0.235702261328697,0.25,1.27614235877991,0,0,0.0223606806248426,0,0.70710676908493,0,0,0.235702261328697,1,0,0,0.207906872034073,1,0,0.0477985441684723,0.333333343267441,0,36,7,0,0,0.00912870932370424,0,0,0,0,3.06122446060181,0,0,2.66666674613953,0,0,0,0,0.5,0,1,0,0,0,0,0,0,0,0,5.86180734634399,3.18073916435242,1,1,120.336395263672,0,2.62954902648926,9.62890243530273,1,0,0,1,1.78202176094055,0,7.74410200119019,0,0.5,0.471404522657394,9.35275650024414,0,0,8.07591533660889,0,3.32793498039246,0,0,0.5,79.0500030517578,0,46,0,0,0,0,0,0,173.517120361328,0,0,0,178.251937866211,3.80735492706299,3.74988913536072,0,0,1,0,0,1.52700138092041 -InChI%3D1S%2FC4H8N2O2%2Fc1-4%287%293-6%282%295-8%2Fh3H2%2C1-2H3,1.59942781925201,49.7400016784668,0,0,0.590872824192047,0.696923434734344,6,0.35110929608345,0,226.687774658203,0,0,111.816459655762,0.0406526252627373,0,0.285758912563324,0,0,0,0.200000002980232,0.6910440325737,0,0,0,0,0.902368903160095,NA,0,0.666666686534882,1,0,1,0.192995429039001,1,0,0.221862941980362,0,0,54,8,0,0,0.0813052505254745,0.25,0,0,0,3.9375,0,0,5,0,0,0,0,0,0,2,0,0,0,2,0,0,0,0,6.56891393661499,3.66390252113342,0,1,161.451797485352,0,3.14296913146973,10.2689142227173,0.666666686534882,0,1,2,1.57069683074951,0,8.57791614532471,1,1.15470051765442,0.971404492855072,9.71620559692383,0,0.333333343267441,7.55002069473267,0,6.38383531570435,0,0,0.400000005960464,169.039993286133,0,71,0,0,0,0,1,0,232.83464050293,0,0,0,239.3955078125,4,4.91803073883057,0,0,1,0,0,2.203693151474 -InChI%3D1S%2FC4H10N2O3%2Fc1-6%285-9%292-4%288%293-7%2Fh4%2C7-8H%2C2-3H2%2C1H3,1.75827062129974,73.129997253418,0,0,0.825106739997864,0.577350258827209,8,0.396067321300507,0,274.027954101562,0,0,153.703948974609,0.122032262384892,0,0.270520806312561,0.0105409258976579,0,0,0.669432938098907,0.910683631896973,0,0,0,0,0.902368903160095,NA,0,0.922589004039764,1,0,0,0.254854738712311,1,0,0.236957997083664,0,0,72,9,0,0,0.138024941086769,0,0,0,0,4.83950614929199,0,0,4.5,0,0,0,0,0,0,1,0,0,0,2,1,0,0,0,7.27602100372314,4.20190715789795,2,1,225.49836730957,0,3.26254224777222,12.0433835983276,1,0.5,0.70710676908493,1,2.19858479499817,0,9.91000843048096,2,0.333333343267441,1.02022004127502,11.0482978820801,0,0.569035589694977,10.6565818786621,0.117851130664349,7.93730115890503,0,1,0.5,252.050003051758,0,100,0,0,0,0,2,0,274.317718505859,0,0,0,291.339630126953,4.16992521286011,5.18866634368896,0,0,0,0,0,2.53693866729736 -InChI%3D1S%2FC5H8O2%2Fc1-5%282%293-7-4%285%296%2Fh3H2%2C1-2H3,2.46001601219177,26.2999992370605,1,2,1.11669290065765,1.2546010017395,5,0.347600698471069,0.20412415266037,266.517852783203,0,0.144337564706802,0,0.0589255653321743,0,0.998773455619812,0,0.176776692271233,0.492799282073975,0,2.42532134056091,0,0,0.100592233240604,0.5,1.35882472991943,0,0.0294627826660872,0.288675129413605,0,0,0,0.923733294010162,0,0.131094351410866,0.478695034980774,0,0.0294627826660872,35,5.14285707473755,0,0,0.0589255653321743,0.5,0,1,0,1.23966944217682,0,0.144337564706802,0.666666686534882,0,0.433012694120407,1,0,0,0.433012694120407,2,0,0,1,3,0,0,0,0,5.49156379699707,3.12782716751099,0,0,127.645317077637,0,3.42830395698547,8.54893779754639,0.5,0,1,1,2.55574822425842,0,7.99627590179443,0.5,1,0.866025388240814,10.4386529922485,0,0.288675129413605,6.66045999526978,0,0,0,0,0.333333343267441,183.020004272461,0,40,1,0,0,0.144337564706802,1,0,239.955505371094,0,0,0.0721687823534012,297.67236328125,3.80735492706299,4.52360343933105,0.173800349235535,0,1,0,0,2.30047678947449 -InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,3.71944761276245,80.9199981689453,0,0,2.78131771087646,0.856304705142975,16,1.40377366542816,0,706.594787597656,0,0,606.471252441406,0.695703029632568,0,0.382951110601425,0.35623100399971,0,0.383276641368866,1.66881787776947,2.47916269302368,0,0.214285716414452,0.0766553282737732,0,2.86081576347351,2,0,3.16954231262207,0,0,0,1.00509333610535,0,0,1.10625565052032,0,0,114,12,0,0,1.08679091930389,0,0,0,0,5.61224508285522,0,0,3.515625,0,0,0,0,0,0,0,0,0,0,2,4,0,0,0,9.72361469268799,5.54011106491089,4,0,817.472778320312,0,4.48929786682129,101.614059448242,0.75,0.200000002980232,0,0,3.91238260269165,0,23.6337184906006,3.61440801620483,0,1.7799928188324,27.9620876312256,0,0.753101885318756,47.3452606201172,0.268245965242386,41.906608581543,0.0555555559694767,4,0.428571432828903,397.059997558594,3.96540641784668,206,0,0,0,0,2,0,681.130615234375,0,0,0,827.613708496094,4.58496236801147,9.44039058685303,0,0,0,0,0,5.6267523765564 -InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,1.1439505815506,12.5299997329712,0,0,0.333333343267441,0.288675129413605,0,0,0,88.6049194335938,0,0,0,0,0,0.16666667163372,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,13,2.25,0,0,0,0,0.288675129413605,0,0,0.479999989271164,0,0.288675129413605,0.444444447755814,0,0,1,0,0,0,1,0,0,0,2,1,0,0,0,2.99156379699707,1.89384686946869,0,0,0,0,1.68252193927765,4.77446889877319,1,0,0.5,0,0.577350258827209,0,4.66418409347534,1,1,0,2.33209204673767,0,0,0,0,0,0,1,0.5,88.0100021362305,0,8,0,0,0,0,1,0.16666667163372,86.3492736816406,0,0,0.16666667163372,39.8453102111816,3,2.69270539283752,0,0,0,0,0,1.50997591018677 -InChI%3D1S%2FC34H59NO15%2Fc1-5-6-9-20%283%2932%2850-31%2844%2917-23%2834%2847%2948%2915-29%2841%2942%2927%2849-30%2843%2916-22%2833%2845%2946%2914-28%2839%2940%2913-19%282%2912-24%2836%2910-7-8-11-25%2837%2918-26%2838%2921%284%2935%2Fh19-27%2C32%2C36-38H%2C5-18%2C35H2%2C1-4H3%2C%28H%2C39%2C40%29%28H%2C41%2C42%29%28H%2C45%2C46%29%28H%2C47%2C48%29,13.6074419021606,288.510009765625,0,0,8.61160182952881,4.36735963821411,67,5.67879629135132,0,3028.30224609375,0,0,4517.76220703125,3.60171437263489,0,1.8962630033493,2.13798570632935,0,0.733301997184753,7.88361215591431,6.76315259933472,0,1.36850333213806,0.191798701882362,3.92770051956177,8.44970035552979,0,0,12.2703666687012,0,0,0,2.86808753013611,0,0,3.33178734779358,0,0,1620,50,0,0,3.65672850608826,0.60151731967926,0,6,1,27.5625,0,0,24.1229667663574,0,0,2,0,0,0,4,0,0,0,4,20,0,4,0.333333343267441,38.5513114929199,23.26194190979,7,0,4121.736328125,0,21.4922695159912,61.9770240783691,0.909090936183929,14.2584552764893,7.78535652160645,6,13.6391639709473,0,54.8117485046387,35.7020988464355,8.43891620635986,10.2030916213989,76.2852096557617,0,7.80283355712891,78.1247863769531,4.33341693878174,91.8885192871094,2.8762583732605,10,0.476190477609634,9214.16015625,18.2536315917969,11054,0,0,0,0,14,0,2751.74194335938,0,0,0,3817.12817382812,6.64385604858398,29.6468296051025,0,0,6,0,0,17.3447036743164 -InChI%3D1S%2FC5H11NO2%2Fc1-3-5%284-2%296%287%298%2Fh5H%2C3-4H2%2C1-2H3,1.75567424297333,45.8199996948242,0,0,1.24064099788666,0.5,8,0.586817502975464,0,247.869186401367,0,0,100.646934509277,0,0,0.172132596373558,0,0,0.16666667163372,0.5,1.13807117938995,1,0,0.0215165745466948,0,1.30473780632019,0,0,0.333333343267441,0,0,0,0.424466192722321,0,0,0.400776028633118,0,0,43,8,0,0,0.0430331490933895,0.25,0,0,0,3.9375,0,0,2.8125,0,0,0,0,0,0,2,0,0,0,2,3,0,0,0,6.56891393661499,3.71874403953552,0,0,219.282913208008,0,2.8205931186676,9.90892601013184,1,0.5,2.30940103530884,2,1.99156379699707,0,8.27311706542969,2,1,1.23148417472839,9.77102375030518,0,0,9.66073799133301,0,6.32836771011353,0,1,0.5,268.029998779297,0,67,0,0,0,0,2,0,253.120635986328,0,0,0,259.322479248047,4,5.25527381896973,0,0,0,0,0,2.85405731201172 -InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.462910056114197,0,0,0,0,0,0,0,0,56.6020469665527,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,3,1,0,0,0,0,2,0,2,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,2.70710682868958,1.41421353816986,0,0,0,0,0.70710676908493,10.7127532958984,1,0,1,0,0,0,3.95173740386963,0,0,0,2.95173740386963,0,0,0,0,0,0,0,0.5,19.0100002288818,0,4,0,0,0,0,0,0,81.0053176879883,0,0,0,23.3460159301758,2.58496260643005,2.41835045814514,0,0,0,0,0,1.06290197372437 -InChI%3D1S%2FC4H8N2O%2Fc7-5-6-3-1-2-4-6%2Fh1-4H2,1.74241960048676,32.6699981689453,0,0,1.19792556762695,0.20412415266037,4,0.782087981700897,0,255.353698730469,0,0,39.5500373840332,0.157735019922256,0,0.100000001490116,0.040824830532074,0,0,0,0.492799282073975,0,0,0,0,0.594861328601837,NA,0,0.20412415266037,1,0,0,0.182246178388596,1,0.0500000007450581,0.207735031843185,0,0.020412415266037,44,5.14285707473755,0,0,0.040824830532074,0,0,0,0,2.34375,0,0,1.1851851940155,0,0.144337564706802,0,0,0,0.102062076330185,0,0,0,0,2,2,0,0,0,5.11288404464722,3.4318516254425,0,1,100.647361755371,0,2.55873084068298,8.49444484710693,1,4.24264049530029,0,1,2.05209517478943,0,8.24582481384277,0,0,1.41861128807068,9.21820735931396,0,0.492799282073975,4.99655437469482,0.20412415266037,2.66418385505676,0,0,0.5,183.029998779297,0,43,0,0,0,0.102062076330185,4,0,241.054504394531,0,0,0,290.967102050781,3.80735492706299,4.13110256195068,0.111803397536278,0,0,0,0,2.51502966880798 -InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,2.03756427764893,38.689998626709,0,0,1.35615253448486,0.622008442878723,11,0.885225236415863,0,490.998901367188,0,0,220.76725769043,0.499630033969879,0,0.192386731505394,0.21403905749321,0,0.0833333358168602,0,1.29197371006012,0,0.0907282754778862,0.0138888889923692,0.447213590145111,1.95425176620483,0,0,2.23966002464294,0,0,0,0.343271672725677,0,0.0580769516527653,0.418364018201828,0,0.058547168970108,86,6.69421482086182,0,0,0.357420712709427,0,0,0,0,2.55999994277954,0,0,1.24099719524384,0,0.117851130664349,2,0,0,0.234708055853844,0,0,0,0,0,6,0,0,0.5,6.97469139099121,4.86017322540283,1,0,461.595001220703,0,4.36928701400757,12.3234071731567,0.666666686534882,2.44948983192444,0,0,3.55187177658081,0,12.6604595184326,6.89817905426025,0,2.93724489212036,17.7670211791992,3,2.07214522361755,12.9925518035889,1.23621129989624,7.77074480056763,0.668470025062561,0,0.400000005960464,199.029998779297,1.65096366405487,108,0,0,0,0.330230087041855,1,0,427.274810791016,0,0,0,658.041564941406,4.32192802429199,5.20286798477173,0.0294627826660872,0,0,3,0,2.94723916053772 -InChI%3D1S%2FC9H10O2%2Fc1-2-4-8%285-3-1%2910-6-9-7-11-9%2Fh1-5%2C9H%2C6-7H2,2.57939863204956,21.7600002288818,0,0,1.41479992866516,0.40824830532074,10,0.802116632461548,0,513.386840820312,0,0,295.777954101562,0.504359722137451,0,0.185892507433891,0.207858890295029,0,0,0,0.577350258827209,0,0.104887083172798,0,0,0.676977038383484,0,0,0.786566078662872,0,0,0,0.174792468547821,0,0.0561312772333622,0.175430983304977,0,0.0408723466098309,134,7.63888883590698,0,0,0.175288170576096,0,0.288675129413605,0,0,3.59999990463257,0,0.20412415266037,2.5,0,0,2,0,0,0.185395404696465,0,0,0,0,2,7,0,0,0.333333343267441,7.51866149902344,5.44948959350586,0,0,442.55859375,0,4.52476167678833,12.5489377975464,0.75,7.72895765304565,0,0,3.11615633964539,0,13.3283681869507,5.79553556442261,0,2.23589444160461,13.3283681869507,1,1.68728744983673,11.7707452774048,0.877930760383606,7.66418409347534,0.518728733062744,1,0.428571432828903,374.019989013672,0.333333343267441,173,0,0,0,0.19001992046833,2,0.16666667163372,466.648834228516,0,0,0.117851130664349,542.556518554688,4.45943164825439,6.19481182098389,0,0,0,5,0,3.74435687065125 -InChI%3D1S%2FC13H17N3O2%2Fc1-10-8-15%2814-18%299-11%282%2916%2810%2913%2817%2912-6-4-3-5-7-12%2Fh3-7%2C10-11H%2C8-9H2%2C1-2H3,4.72973823547363,52.9799995422363,0,0,3.27039837837219,1.145756483078,28,2.49168848991394,0,1285.29052734375,0,0,1480.482421875,1.42127394676208,0,0.668660879135132,0.754258751869202,0,0.317509919404984,0.142857149243355,2.80392289161682,0,0.32911878824234,0.135838285088539,0,4.99121141433716,0,0,6.55738353729248,2,0,0,1.30808699131012,1,0.0654083490371704,2.06618690490723,0,0.114277958869934,279,14.4099721908569,0,0,2.28798365592957,0.25,0,1,0,6.43787002563477,0,0,3.32179927825928,0,0,0,0,0,0.157617628574371,2,0,0,0,4,7,0,1,0,13.1209554672241,8.63022899627686,0,1,1783.37622070312,0.333333343267441,7.53480291366577,20.6289024353027,1,6.97049140930176,2.98093318939209,2,6.30224084854126,0,21.076473236084,9.52628040313721,3.26598644256592,5.36687803268433,28.9346904754639,1,3.69942998886108,31.3496513366699,2.19055509567261,29.8476505279541,1.36769187450409,2,0.5,990.049987792969,2.94168281555176,596,0,0,0,0.241395398974419,2,0,1110.07092285156,0,0,0,1757.34606933594,5.16992521286011,10.6138029098511,0,0,1,5,0,6.09103918075562 -InChI%3D1S%2FC14H15N3%2Fc1-17%282%2914-10-8-13%289-11-14%2916-15-12-6-4-3-5-7-12%2Fh3-11H%2C1-2H3,3.94637417793274,27.9599990844727,0,0,2.40324068069458,0.90824830532074,21,1.42757225036621,0,1057.57214355469,0,0,847.483947753906,0.882434666156769,0,0.447213590145111,0.400378197431564,0,0.16666667163372,0,1.90646553039551,0,0.195322379469872,0.0745356008410454,0,2.17398381233215,0,0,2.34318876266479,1,0,0,0.732135653495789,2,0.0598527938127518,0.641809463500977,0,0.0391895808279514,305,13.4320983886719,0,0,0.560363829135895,0.5,0,0,0,6.80529308319092,0,0,4.30178308486938,0,0,0,0,0,0.185395404696465,2,0,0,0,0,12,0,0,0,12.0875759124756,8.25401973724365,0,0.365148365497589,1187.27197265625,0,7.10620880126953,18.079963684082,0.833333313465118,10.268575668335,2.92057275772095,0,5.54212856292725,0,19.1909141540527,9.12838077545166,1.39247667789459,4.09079313278198,24.3294811248779,3,3.1776864528656,22.6618518829346,1.94663918018341,16.1632976531982,1.24664199352264,0,0.454545468091965,817.030029296875,0.793700516223907,606,0,0,0,0.179206877946854,0,0,958.616821289062,1,0,0,1328.20788574219,5.08746290206909,10.0377931594849,0,0,0,9,0,5.49729824066162 -InChI%3D1S%2FC10H15N3O2%2Fc1-13%2812-15%297-3-5-10%2814%299-4-2-6-11-8-9%2Fh2%2C4%2C6%2C8%2C10%2C14H%2C3%2C5%2C7H2%2C1H3,3.4072904586792,65.7900009155273,0,0,2.16785454750061,0.6910440325737,17,1.29403209686279,0,761.583435058594,0,0,620.254272460938,0.763243794441223,0,0.328933507204056,0.390224277973175,0,0.117851130664349,0.142857149243355,1.513019323349,0,0.211878970265388,0.0304290316998959,0,1.67341959476471,0,0,1.74270904064178,1,0,0,0.537357211112976,1,0.0248451996594667,0.529394805431366,0,0.0143443830311298,231,13.0666666030884,0,1,0.471258908510208,0,0,0,0,7.30246925354004,0,0,5.03999996185303,0,0,0,0,0,0.102062076330185,1,0,0,0,3,5,0,1,0,11.0960121154785,7.23638200759888,1,0.755928933620453,817.435668945312,0,5.81969785690308,17.6289024353027,1,7.29830408096313,1.38399720191956,1,4.50788068771362,0,16.9102878570557,6.55071020126343,0.365148365497589,2.93131685256958,20.0485763549805,1,2.04615592956543,19.3252010345459,1.13496792316437,15.0482978820801,0.731604814529419,1,0.5,690.049987792969,1,434,0,0,0,0.0589255653321743,3,0,709.075988769531,0.125,0,0,903.098937988281,4.90689039230347,8.70517444610596,0,0,0,4,0,4.86155271530151 -InChI%3D1S%2FC4H8%2Fc1-4%282%293%2Fh1H2%2C2-3H3,1.20710682868958,0,0,0,0,0.577350258827209,0,0,0,101.47240447998,0,0,0,0,0,0.353553384542465,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9,4,0,0,0,1.5,0,1,0,1.33333337306976,0,0,NA,0,0,0,0,0,0,2,1,0,0,2,0,0,0,0,3.5773503780365,1.73205077648163,0,0,0,0,1.73205077648163,4,1,0,0,0,0,0,3,0,3,0,3,0,0,0,0,0,0,0,0.5,109,0,9,0,0,0,0,0,0,124.397674560547,0,0,0,83.0596542358398,3,3.20710682868958,0,0,1,0,0,1.35355341434479 -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%29,4.51632928848267,76.0699996948242,0,0,3.49631857872009,1.43403172492981,33,2.46926474571228,0,1429.06811523438,0,0,1775.14074707031,1.73282647132874,0,0.580065310001373,1.08592689037323,0,0.500147879123688,0.944940805435181,3.77826809883118,0,0.633212924003601,0.12127523124218,0.889682471752167,6.12174844741821,0,0,8.81991004943848,1,0,1,1.35336184501648,0,0.0776757970452309,1.85652232170105,0,0.126792818307877,256,13.9591836929321,0,0,2.29266738891602,0,0,1,0,5.41311120986938,0,0,2.38016533851624,0,0.117851130664349,2,0,0,0.267583131790161,1,0,0,0,3,5,0,2,0.5,13.568549156189,9.1133918762207,1,0,2172.67553710938,0,8.4211950302124,23.2323341369629,1,2.85294985771179,1.4938952922821,2,7.42805814743042,0,23.8232002258301,13.104603767395,1.56385934352875,6.33482837677002,35.8704147338867,4,5.03627824783325,37.649845123291,3.9440438747406,36.2536315917969,2.76206827163696,1,0.5,814.059997558594,8.85754203796387,629,0,0,0,0.465643167495728,3,0,1177.12780761719,0,0,0,2112.5,5.24792766571045,10.3807916641235,0.0294627826660872,0,2,2,0,6.07092189788818 -InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,1.76414859294891,38.6599998474121,0,0,0.460573554039001,0.40824830532074,4,0.179500222206116,0,170.179931640625,0,0,56.0203437805176,0.0608580633997917,0,0.40824830532074,0,0,0,0,0.288675129413605,0,0,0,0.5,0.20412415266037,0,0,0.20412415266037,0,0,0,0.16666667163372,1,0,0.0745356008410454,0,0,47,7,0,0,0.0304290316998959,0.5,0,0,0,4.16666650772095,0,0,6,0,0,1,0,0,0,2,0,0,0,3,0,0,1,0,5.69867038726807,3.27005553245544,0,0,91.6969985961914,0,2.53607535362244,8.90892601013184,0.666666686534882,0,1,1,1.13502776622772,0,7.43902397155762,1,2,0.61237245798111,7.27274608612061,0,0.40824830532074,5.16246128082275,0,3.66446256637573,0,1,0.400000005960464,183.029998779297,0,52,0,0,0,0,1,0,183.268737792969,0,0,0,160.31867980957,3.80735492706299,4.54816722869873,0,0,0,0,0,2.21677231788635 -InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,2.34715056419373,0,0,0,1.65868926048279,0.333333343267441,12,1.13290584087372,0,650.17529296875,0,0,303.666290283203,0.756600141525269,0,0.16666667163372,0.303561210632324,0,0.0833333358168602,0,0.942809045314789,0,0.153877794742584,0.0277777779847383,0,1.5,0,0,1.88561809062958,0,0,0,0.38490018248558,0,0.0555555559694767,0.5,0,0.0641500279307365,90,6.69421482086182,0,0,0.513200223445892,0,0,0,0,2.93877553939819,0,0,1.38271605968475,2,0,0,0,0,0.16666667163372,0,0,0,0,0,8,0,2,0,6.81155490875244,4.96632671356201,0,0,681.418579101562,0,4.08907318115234,10,0.666666686534882,11.6786317825317,0,0,3.46632647514343,0,11,8.59655952453613,0,2.85758924484253,14,0,2.31649661064148,12,1.14011943340302,6,0.70412415266037,0,0.400000005960464,271,1,109,0,0,0,0.235702261328697,0,0,575.871765136719,0,0,0,835.183166503906,4.32192802429199,5.61880207061768,0,0,0,8,0,3.40470051765442 -InChI%3D1S%2FC17H13N3O3%2Fc1-11-6-8-14%2815%2810-11%2920%2822%2923%2918-19-17-13-5-3-2-4-12%2813%297-9-16%2817%2921%2Fh2-10%2C18H%2C1H3,5.13476133346558,87.2799987792969,0,0,3.50165772438049,1.59929239749908,37,2.35384774208069,0,1714.18090820312,1,0,1914.26245117188,1.60738503932953,0,0.610982358455658,0.771543741226196,0,0.423946142196655,0.595275402069092,3.67789196968079,1,0.409838229417801,0.0827620327472687,0,5.69190645217896,0,0,8.2508716583252,0,0,4,1.13458657264709,1,0.0726673752069473,1.42490601539612,0,0.118647456169128,432,17.8111991882324,2,0,1.6287670135498,0,0,0,0,7.92000007629395,0,0,4.15879011154175,0,0,0,0,0,0.206930264830589,1,0,0,0,1,9,0,3,0,16.3969764709473,11.0585508346558,0,0.577350258827209,2406.98168945312,0,10.0904054641724,26.4033718109131,0.833333313465118,8.92957592010498,1.4901704788208,3,8.27890110015869,0,27.2975673675537,17.8824920654297,1.49918401241302,6.83906745910645,38.4323196411133,5,5.78041744232178,41.7340431213379,3.55745267868042,37.8409767150879,2.48789691925049,0,0.454545468091965,938.059997558594,6.72347736358643,1204,0,0,0,0.435882389545441,0,0,1460.64099121094,1,0,0,2375.431640625,5.52356195449829,12.3153247833252,0,0,2,7,0,6.96616077423096 -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%29,5.03468084335327,40.5400009155273,0,0,3.20450973510742,0.945705771446228,23,2.29928851127625,0,1251.40393066406,0,0,1372.50964355469,1.51010203361511,0,0.36873984336853,0.877377927303314,0,0.0833333358168602,0.5,1.66449689865112,0,0.436116397380829,0.0372678004205227,0,2.31749081611633,0,0,2.72201633453369,1,0,0,0.743748545646667,0,0.0277777779847383,1.05117642879486,0,0.0320644564926624,343,17.0526313781738,0,0,1.15451741218567,0,0,1,0,9.83364868164062,0,0,6.81656789779663,0,0,0,2,0,0.0833333358168602,0,0,0,0,4,8,0,1,0,14.0875759124756,9.16823387145996,1,0,1555.71618652344,0,7.44298601150513,36.3344345092773,1,15.6577882766724,0,1,5.2708568572998,0,24.0662136077881,10.6466913223267,0,4.12040996551514,29.0068683624268,2,3.07757043838501,28.8810997009277,2.05220913887024,30.6373195648193,1.27523279190063,0,0.5,1102.05004882812,0.685006737709045,846,0,0,0,0.107038088142872,7,0,1153.22277832031,0,0,0,1534.23889160156,5.24792766571045,12.329610824585,0,0,1,4,0,7.41583490371704 -InChI%3D1S%2FC8H8N2O2%2Fc1-10%289-12%298%2811%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,2.27643442153931,49.7400016784668,0,0,1.43712949752808,0.594819009304047,15,0.804643392562866,0,586.662292480469,0,0,426.329650878906,0.461761653423309,0,0.228976875543594,0.155487105250359,0,0.232307806611061,0.25,1.70677959918976,0,0.0712520033121109,0.0356269292533398,0,2.14343500137329,0,0,2.48146510124207,1,0,0,0.417923778295517,1,0.0320750139653683,0.42943599820137,0,0.0160375069826841,127,10.0833330154419,0,0,0.397046655416489,0,0,1,0,4.88888883590698,0,0,2.77777767181396,0,0,0,0,0,0.102062076330185,1,0,0,0,0,5,0,1,0,8.97469139099121,5.75321865081787,0,1,644.07080078125,0,4.64273881912231,14.2689142227173,0.75,6.08364343643188,1.05421149730682,2,3.93491888046265,0,13.5779161453247,4.74510288238525,0.816496610641479,2.49635076522827,16.9375801086426,1,1.67180705070496,17.7124824523926,0.749133408069611,13.4354858398438,0.446383982896805,0,0.428571432828903,268.040008544922,1,202,0,0,0,0.0589255653321743,0,0,535.942077636719,0,0,0,722.033752441406,4.58496236801147,6.59767532348633,0,0,1,5,0,3.41820240020752 -InChI%3D1S%2FC13H14O5%2Fc1-5-7%283%2918-4-8-9%285%296%282%2911%2814%2910%2812%288%2915%2913%2816%2917%2Fh4-5%2C7%2C16-17H%2C1-3H3,4.55693292617798,NA,0,0,3.51713538169861,1.69714093208313,35,2.30671811103821,0,1501.87438964844,0,0,1904.44226074219,1.48100566864014,0,0.7866490483284,0.76691722869873,0,0.738833427429199,1.6836930513382,4.52908420562744,0,0.430223941802979,0.244888201355934,0.737787961959839,7.65756464004517,0,0,11.6955518722534,0,0,2,1.85788643360138,0,0.0352668538689613,2.5028281211853,0,0.113163016736507,217,14.4099721908569,1,0,3.23729252815247,0.766309440135956,0,2,0,5.17479181289673,0,0,2.28435444831848,0,0,1,0,0,0.0925925895571709,3,4,0,0,3,1,0,1,0,13.6103658676147,8.35794830322266,2,0,2443.60107421875,0,8.05367279052734,21.8723449707031,1,0,0.825481832027435,2,7.05027866363525,0,20.9925518035889,3.63971734046936,8.84905338287354,5.84164619445801,32.763298034668,0,4.27511739730835,39.9813804626465,2.70922517776489,39.9677352905273,1.80700981616974,2,0.5,783.049987792969,16.5081443786621,526,0,0,0,0.35532808303833,0,0,1243.77893066406,0,0,0,2234.20458984375,5.16992521286011,10.3512229919434,0,0,7,0,0,5.64225053787231 -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%29,3.26790857315063,32.3400001525879,0,0,1.75364923477173,1.0618349313736,15,0.89448881149292,0,765.173095703125,1,0,540.240295410156,0.660433828830719,0,0.541565895080566,0.272253513336182,0,0.235702261328697,0,1.99129748344421,0,0.112152680754662,0.0456435456871986,0,1.60202610492706,0,0,2.31512570381165,1,0,0,0.673308968544006,0,0.0277777779847383,0.459647655487061,0,0.0453859269618988,157,11.0769233703613,0,0,0.55603301525116,0.5,0,0,0,5.02422142028809,0,0,3.70370364189148,0,0,0,1,0,0.0833333358168602,2,0,0,0,0,6,0,0,0,9.84493541717529,6.09222412109375,0,0.5,801.541137695312,0,5.5829005241394,22.2071990966797,1,3.30192732810974,1.46059346199036,1,3.97861790657043,0,16.1147556304932,6.29469060897827,1.56827390193939,2.36276650428772,22.7027645111084,2,2.03083920478821,20.730676651001,1.00364136695862,13.1144771575928,0.59160703420639,0,0.5,420.040008544922,0.965489387512207,268,0,0,0,0.142258897423744,0,0,706.278747558594,0,0,0,946.469360351562,4.70043992996216,8.29875659942627,0,0,1,4,0,4.21047210693359 -InChI%3D1S%2FC9H8O4%2Fc10-7-3-1-6%285-8%287%2911%292-4-9%2812%2913%2Fh1-5%2C10-11H%2C%28H%2C12%2C13%29,2.41972279548645,77.7600021362305,0,0,1.4178307056427,1.08377695083618,15,0.811644434928894,0,652.186828613281,0,0,450.573394775391,0.520403027534485,0,0.27802911400795,0.213545233011246,0,0.16666667163372,1.16340255737305,1.8026887178421,0,0.0839137211441994,0.0166666675359011,0,1.80753147602081,0,0,2.51422595977783,0,0,2,0.391465961933136,0,0.0240562614053488,0.371276557445526,0,0.0354054644703865,157,11.0769233703613,2,0,0.387579053640366,0,0,1,0,5.02422142028809,0,0,3.70370364189148,0,0,0,0,0,0.0680413842201233,0,0,0,0,0,5,0,1,0,9.84493541717529,6.09222412109375,3,0,706.653442382812,0,5.60484266281128,16.0978755950928,1,4.55655384063721,0,1,3.85904479026794,0,14.3283681869507,9.3907413482666,0,2.49027848243713,19.7670211791992,3,2.07856464385986,17.7670211791992,1.142218708992,11.6604595184326,0.638022303581238,0,0.5,285.040008544922,2.10257887840271,270,0,0,0,0.184195280075073,0,0,593.827270507812,0,0,0,816.09326171875,4.70043992996216,6.63664054870605,0,0,1,3,0,3.52366209030151 -InChI%3D1S%2FC6H12N2O3%2Fc1-8%282%297-5%289%293-4-6%2810%2911%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C9%29%28H%2C10%2C11%29,2.25717997550964,73.129997253418,0,0,0.877904295921326,1.10517168045044,9,0.499600201845169,0,398.048126220703,0,0,306.242279052734,0.220643550157547,0,0.335260391235352,0.0713865458965302,0,0,0.814325273036957,0.89516818523407,0,0.0427730940282345,0,0,1.13807117938995,0,0,1.10848152637482,1,0,0,0.227266326546669,1,0,0.248860046267509,0,0,109,11,0,0,0.179323434829712,0.5,0,2,0,5.625,0,0,7.90123462677002,0,0,0,0,0,0,2,0,0,0,0,2,0,0,0,8.85337162017822,5.01974439620972,2,1,345.830230712891,0,4.7059178352356,14.0433835983276,0.75,1,0.894427180290222,1,2.11058974266052,0,11.8548192977905,2.82842707633972,0.942809045314789,1.54044008255005,14.9889516830444,0,0.872779250144958,10.8821125030518,0.272165536880493,10.9928302764893,0.272165536880493,0,0.428571432828903,374.049987792969,0.333333343267441,184,0,0,0,0,2,0,397.461730957031,0,0,0,438.204193115234,4.45943164825439,6.61131620407104,0,0,2,0,0,3.17647862434387 -InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,3.12918663024902,41.4599990844727,0,0,2.03517818450928,0.61237245798111,18,1.29377436637878,0,907.79736328125,1,0,713.195434570312,0.855744063854218,0,0.241202265024185,0.347172290086746,0,0,0,1.30585181713104,0,0.18889881670475,0,0,1.79898548126221,0,0,2.14255714416504,0,0,0,0.392278760671616,1,0.0598527938127518,0.454688489437103,0,0.0423489958047867,240,11.484375,0,0,0.462386935949326,0,0,0,0,5.91499996185303,0,0,3.5,0,0,0,0,0,0.185395404696465,0,0,0,0,0,12,0,0,0,10.5102252960205,7.38134145736694,0,0,998.515747070312,0,6.0347375869751,16.4944458007812,1,11.3306121826172,0,1,4.93508815765381,0,17.0520210266113,10.1704950332642,0,3.76968121528625,21.3292026519775,3,3.02161502838135,19.6612949371338,1.68752896785736,14.1627397537231,1.10703253746033,0,0.5,466.029998779297,0.965489387512207,408,0,0,0,0.19001992046833,0,0,813.424011230469,0.200000002980232,0,0,1140.24304199219,4.90689039230347,8.05161476135254,0,0,0,9,0,4.63823175430298 -InChI%3D1S%2FC5H12N2O3%2Fc1-5%289%294-7%286-10%292-3-8%2Fh5%2C8-9H%2C2-4H2%2C1H3,2.06690835952759,73.129997253418,0,0,0.948556900024414,0.61237245798111,9,0.585876286029816,0,339.507019042969,0,0,248.818557739258,0.239434629678726,0,0.28257417678833,0.0590822473168373,0,0,0.56462162733078,0.702015101909637,0,0,0,0,1.05889523029327,NA,0,1.03240871429443,1,0,0,0.250920206308365,1,0,0.302690118551254,0,0,81,10,0,0,0.205912604928017,0,0,0,0,5.76000022888184,0,0,5.53086423873901,0,0,0,0,0,0,1,0,0,0,4,1,0,0,0,7.98312759399414,4.70190715789795,2,1,302.818725585938,0,3.69249796867371,13.0433835983276,1,1.65096366405487,0.877205312252045,1,2.0790114402771,0,10.910008430481,1.31037068367004,1,1.56355690956116,12.2144832611084,0,0.891010880470276,11.2696714401245,0.235702261328697,11.6014852523804,0,1,0.5,351.049987792969,0,134,0,0,0,0,3,0,336.996612548828,0,0,0,363.764099121094,4.32192802429199,5.89577341079712,0,0,0,0,0,3.07505488395691 -InChI%3D1S%2FC2H6N2O2%2Fc1-3%282%294%285%296%2Fh1-2H3,1.08504855632782,49.060001373291,0,0,0.326598644256592,0.666666686534882,4,0,0,113.897346496582,0,0,0,0,0,0.233333334326744,0,0,0.333333343267441,0.5,1.33333337306976,1,0,0.0333333350718021,0,0,0,0,0,1,0,0,0.22996598482132,0,0,0,0,0,24,6,0,0,0,0.5,0,0,0,2.22222232818604,0,0,3,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,5.154700756073,2.64273452758789,0,0,60.3793907165527,1,2.48803377151489,8.26891422271729,0.5,0,0,2,1.33333337306976,0,6.79929065704346,0,0,0,8.21377182006836,0,0,5.32836771011353,0,0,0,0,0.333333343267441,91.0400009155273,0,29,0,0,0,0,0,0,123.311973571777,0,0,0,115.523597717285,3.58496260643005,3.71092367172241,0,0,0,0,0,1.45957553386688 -InChI%3D1S%2FC6H9NO6%2Fc8-4%289%291-7%282-5%2810%2911%293-6%2812%2913%2Fh1-3H2%2C%28H%2C8%2C9%29%28H%2C10%2C11%29%28H%2C12%2C13%29,2.32637763023376,115.139999389648,0,0,1.07660162448883,1.42886900901794,12,0.741566359996796,0,467.885620117188,0,0,470.404693603516,0.286930650472641,0,0.351763039827347,0.122729115188122,0,0,3.1143274307251,1.06066012382507,0,0,0,0,1.9112309217453,0,0,1.74740028381348,1,0,0,0.323773354291916,0,0,0.44395050406456,0,0,114,13,0,0,0.307429105043411,0,0,3,0,6.45333337783813,0,0,8.33333301544189,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,10.430721282959,5.9135913848877,3,0,473.473083496094,0,5.75467252731323,18.0068016052246,1,1.5,0,3,2.41421365737915,0,14.4911079406738,4.32674884796143,0,2.28867506980896,19.8145141601562,0,1.15470051765442,15.3207960128784,1.15470051765442,18.9851036071777,0,0,0.5,285.070007324219,0.75,270,0,0,0,0,3,0,444.532653808594,0,0,0,549.9990234375,4.70043992996216,6.6349196434021,0,0,3,0,0,3.29253625869751 -InChI%3D1S%2FC13H16N4O6%2Fc18-13-16%2814-7-10-1-2-12%2822-10%2917%2819%2920%299-11%2823-13%298-15-3-5-21-6-4-15%2Fh1-2%2C7%2C11H%2C3-6%2C8-9H2,5.17853832244873,NA,0,0,3.53724527359009,1.51474142074585,29,2.40542578697205,0,1290.88732910156,0,0,1259.67846679688,1.44998145103455,0,0.541957318782806,0.729140222072601,0,0.284517794847488,0.550321221351624,3.15342998504639,1,0.441610813140869,0.0205692183226347,1.44948661327362,4.24204921722412,0,0,4.77639818191528,2,0,0,0.923427939414978,1,0.138733416795731,1.1531366109848,0,0.113020822405815,531,17.8111991882324,1,0,1.04165661334991,0,0,1,0,8.39273357391357,1,0,4.9886622428894,0,0.214076176285744,2,0,0,0.485744595527649,0,0,0,0,7,4,0,0,0.408528983592987,16.2338409423828,11.1141939163208,0,1.02598559856415,1437.21264648438,0.482744693756104,10.0750560760498,29.0867671966553,1,8.43766212463379,0,3,8.00765419006348,0,29.9548606872559,8.80964183807373,0,6.3950834274292,41.6938323974609,2,4.59691095352173,35.807933807373,3.01796126365662,30.2314853668213,2.00903558731079,1,0.5,1175.09997558594,1.55034387111664,1396,0,0,0,0.586881160736084,6,0,1122.14208984375,0,0,0,1724.99304199219,5.52356195449829,12.2903861999512,0.071288488805294,0,1,2,0,7.1808762550354 -InChI%3D1S%2FC15H32N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-13-14-15-17%282%2916-18%2Fh3-15H2%2C1-2H3,5.35199308395386,32.6699981689453,0,0,3.47465872764587,0.288675129413605,16,2.22244310379028,0,834.167785644531,0,0,691.538146972656,1.44650459289551,0,0.141421362757683,0.934444844722748,0,0,0,0.492799282073975,0,0.598252296447754,0,0,0.348461717367172,0,0,0.246399641036987,1,0,0,0.157735019922256,1,0,0.111535504460335,0,0,413,18,0,0,0.0788675099611282,0.0666666701436043,0,0,0,15.0588235855103,0,0,15,0,0,0,0,0,0,2,0,0,0,2,12,0,0,0,13.4768447875977,8.80806064605713,0,1,763.073791503906,0,6.1911826133728,19.4944458007812,1,21.215217590332,4.14462566375732,1,4.24740028381348,0,18.2458248138428,0,0,2.53791379928589,18.0520210266113,0,1.66957592964172,16.9965553283691,1.09218013286591,14.6644620895386,0.709787964820862,0,0.5,2095.03002929688,0,941,0,0,0,0,13,0,848.897766113281,0,0,0,822.486511230469,5.16992521286011,12.4950637817383,0,0,0,0,0,7.85312223434448 -InChI%3D1S%2FC9H12N2O%2Fc1-11%2810-12%298-7-9-5-3-2-4-6-9%2Fh2-6H%2C7-8H2%2C1H3,2.69850420951843,32.6699981689453,0,0,1.70629465579987,0.492799282073975,12,0.976404905319214,0,596.182495117188,0,0,378.933258056641,0.649025022983551,0,0.259272485971451,0.275388777256012,0,0,0,0.925812005996704,0,0.132806643843651,0,0,0.91561895608902,NA,0,0.977640509605408,1,0,0,0.377151131629944,1,0.0320750139653683,0.342168807983398,0,0.0226804614067078,148,10.0833330154419,0,0,0.321392446756363,0,0,0,0,5.61224508285522,0,0,4,0,0,0,0,0,0.102062076330185,1,0,0,0,1,6,0,1,0,8.81155490875244,5.8256983757019,0,1,571.095458984375,0,4.59480619430542,13.4944448471069,1,9.56307411193848,1.55299711227417,1,3.48938250541687,0,13.2458248138428,4.44554471969604,0.25,2.20015907287598,15.0520219802856,1,1.70750749111176,12.9965543746948,0.857710719108582,8.83064746856689,0.504431009292603,0,0.5,444.029998779297,0,226,0,0,0,0.0721687823534012,2,0,561.208374023438,0,0,0,691.960754394531,4.58496236801147,7.10364055633545,0,0,0,5,0,3.91025257110596 -InChI%3D1S%2FC20H18ClNO6%2Fc1-10-7-12-14%2821%299-13%2817%2823%2916%2812%2920%2827%2928-10%2918%2824%2922-15%2819%2825%2926%298-11-5-3-2-4-6-11%2Fh2-6%2C9-10%2C15%2C23H%2C7-8H2%2C1H3%2C%28H%2C22%2C24%29%28H%2C25%2C26%29,6.93182516098022,116.419998168945,0,0,4.77017259597778,2.27563285827637,47,3.36330151557922,0,2181.7900390625,0,0,2949.25024414062,2.37065768241882,0,0.962798416614532,1.20155489444733,0,0.625762522220612,1.87071561813354,4.99356889724731,0,0.686477243900299,0.151590794324875,0.957248628139496,7.97306680679321,0,0,12.3901224136353,0,0,0,1.79032766819,1,0.0709505453705788,2.40507578849792,0,0.132178902626038,634,22.6800003051758,0,0,3.11953163146973,0,0,3,0,9.87128162384033,0,0,5.38903045654297,0,0,1,1,0,0.202978551387787,1,0,0,0,1,12,0,4,0,20.4219207763672,13.2737646102905,3,0,3280.7109375,0,12.4878435134888,40.719554901123,1,7.50630474090576,0.915256500244141,2,9.9665355682373,0,34.6087532043457,17.8811626434326,2.30004644393921,8.4501428604126,52.4932632446289,6,6.88363075256348,59.1099891662598,4.27321147918701,62.662036895752,2.85468578338623,2,0.5,1548.07995605469,16.7636432647705,2061,0,0,0,0.422605067491531,2,0,1849.86596679688,0,0,0,3080.41528320312,5.80735492706299,15.6805086135864,0,0,3,6,0,8.94531059265137 -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%29,3.92863917350769,53.1599998474121,0,0,2.10518312454224,1.01474142074585,19,1.30994391441345,0,946.996643066406,3,0,894.109619140625,0.852125883102417,0,0.540890634059906,0.436431765556335,0,0.117851130664349,0,1.65835106372833,0,0.211846768856049,0.0170103460550308,0,2.33684420585632,NA,0,2.66977548599243,0,0,0,0.599646627902985,0,0.0277777779847383,0.650233328342438,0,0.0335307456552982,258,14.0625,0,0,0.666209399700165,0.481411129236221,0,1,0,7.34999990463257,0,0,5.26446294784546,0,0,0,0,0,0.0833333358168602,3,0,0,0,3,5,0,2,0,11.9662551879883,7.63022899627686,0,0,1087.93786621094,0,6.52986717224121,17.8544330596924,0.833333313465118,4.88359355926514,2.71033310890198,1,4.50526475906372,0,17.3568210601807,8.42557334899902,3.01495409011841,3.4747622013092,21.8826694488525,2,2.44781398773193,20.8272018432617,1.56547617912292,19.3254795074463,0.949337959289551,1,0.454545468091965,985.039978027344,2.18224716186523,511,0,0,0,0.107038088142872,1,0,874.340515136719,0.784136950969696,0,0,1167.48107910156,5,10.0021066665649,0,0,1,4,0,5.42597389221191 -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%29,4.93624353408813,66.5599975585938,0,0,3.12122869491577,1.10649311542511,25,2.16621041297913,0,1289.5498046875,0,0,1444.73779296875,1.44670987129211,0,0.474745899438858,0.788060188293457,0,0.319035589694977,0.5,2.52585816383362,0,0.385311663150787,0.0587843731045723,0,2.76043796539307,0,0,3.69580769538879,1,0,0,0.910252571105957,0,0.0277777779847383,1.15270662307739,0,0.0320644564926624,317,17.0526313781738,0,0,1.29520225524902,0,0,1,1,9.03125,0,0,5.87755107879639,0,0,0,2,0.142857149243355,0.0833333358168602,0,0,0,0,4,7,0,1,0,14.2507123947144,9.07891750335693,1,0,1647.79052734375,0,7.5752387046814,36.6944198608398,0.833333313465118,11.577112197876,0,1,5.72019958496094,0,24.2323989868164,10.9631490707397,0,4.05061149597168,30.3392391204834,2,3.19717860221863,32.1542167663574,1.93070554733276,31.9696884155273,1.21269464492798,1,0.454545468091965,1027.06005859375,2.10257887840271,804,0,0,0,0.107038088142872,5,0,1175.71276855469,0,0,0,1617.03442382812,5.24792766571045,12.0700979232788,0,0,1,4,0,7.09253787994385 -InChI%3D1S%2FC10H13N5O3S%2Fc11-10-13-8-7%289%2819%2914-10%2912-3-15%288%296-1-4%2817%295%282-16%2918-6%2Fh3-6%2C16-17H%2C1-2H2%2C%28H3%2C11%2C13%2C14%2C19%29,5.0637674331665,154.220001220703,0,0,3.67353582382202,1.50166130065918,30,2.65042018890381,0,1512.41455078125,2,0,1721.22998046875,1.56382727622986,1,0.727306067943573,0.982081174850464,0,0.393228679895401,0.25,3.59046268463135,0,0.529296457767487,0.128314524888992,0.666666686534882,6.02878427505493,0,0,7.78564262390137,0,0,0,1.46010899543762,0,0.154783397912979,1.99121499061584,1.10520946979523,0.222736716270447,292,13.9591836929321,0,2,2.13348245620728,0,0,0,0,5.41311120986938,0,0,2.49215793609619,0,0.19245009124279,1,0,0.25,0.454530030488968,0,0,0,0,4,4,0,0,0,13.568549156189,9.09655570983887,2,1.19055080413818,2022.69958496094,0,8.49987030029297,29.2511005401611,0.800000011920929,0.843432664871216,0,0,7.32745742797852,0,25.660005569458,7.08457851409912,0,6.4482626914978,40.1263198852539,2,4.59021759033203,41.2104454040527,3.52473711967468,40.1584091186523,2.28035736083984,4,0.444444447755814,954.090026855469,7.26615476608276,671,0,0,2,0.808083415031433,2,0,1259.44665527344,1.14471423625946,0,0,2206.89453125,5.24792766571045,10.8397083282471,0.0844230726361275,0,1,1,1,6.42766666412354 -InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,1.76216542720795,NA,0,0,1.18570220470428,0.20412415266037,7,0.635264992713928,0,397.193206787109,0,0,118.685508728027,0.346842378377914,0,0.117851130664349,0.104142971336842,0,0,0,0.492799282073975,0,0.0398409552872181,0,0,0.594861328601837,0,0,0.492799282073975,0,0,0,0.254376620054245,0,0.0248451996594667,0.237054884433746,0,0.0175682101398706,60,6.125,0,1,0.149319648742676,0,0,0,0,3.11111116409302,0,0,1.79999995231628,0,0,0,1,0,0.102062076330185,0,0,0,0,3,2,0,1,0,5.81999111175537,3.9318516254425,0,0,321.633178710938,0,2.91228413581848,16.0727424621582,0.666666686534882,4.94145393371582,0,0,2.30209517478943,0,10.2841081619263,3.49413561820984,0,1.59538793563843,11.2841081619263,1,1.10517168045044,11.2358455657959,0.348461717367172,7.39401006698608,0.144337564706802,0,0.400000005960464,140.020004272461,0,64,0,0,0,0.0721687823534012,1,0,382.307495117188,0,0,0,444.167877197266,4,5.09761476516724,0,0,0,4,0,2.91575193405151 -InChI%3D1S%2FC4H10N2O3%2Fc7-3-1-6%285-9%292-4-8%2Fh7-8H%2C1-4H2,1.48252630233765,73.129997253418,0,0,0.831697821617126,0.20412415266037,8,0.424317121505737,0,265.09375,0,0,159.579406738281,0.136514842510223,0,0.100000001490116,0.0223606806248426,0,0,0.56462162733078,0.492799282073975,0,0,0,0,0.679412364959717,NA,0,0.492799282073975,1,0,0,0.182246178388596,1,0,0.1709805727005,0,0,70,9,0,0,0.0705412477254868,0,0,0,0,6.125,0,0,4.5,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,7.11288404464722,4.34606504440308,2,1,229.585571289062,0,2.85162401199341,12.0433835983276,1,2.94168281555176,0,1,1.9711971282959,0,9.91000843048096,0,0,1.3690824508667,9.88239097595215,0,0.696923434734344,10.1034860610962,0.144337564706802,9.43529987335205,0,0,0.5,252.050003051758,0,102,0,0,0,0,4,0,268.402252197266,0,0,0,265.697113037109,4.16992521286011,5.0255298614502,0,0,0,0,0,2.64748525619507 -InChI%3D1S%2FC10H9N3O3%2Fc1-6-5-7%282%2912-10%2811-6%298-3-4-9%2816-8%2913%2814%2915%2Fh3-5H%2C1-2H3,3.36930751800537,84.7399978637695,0,0,1.97442638874054,1.41068363189697,21,1.382115483284,0,903.4619140625,0,0,900.896728515625,0.705025732517242,0,0.457096874713898,0.401874363422394,0,0.25,0.5,2.56341147422791,1,0.175146132707596,0.0205692183226347,0.666666686534882,3.68636012077332,0,0,4.55300283432007,0,0,0,0.610212504863739,0,0.0466586165130138,0.813741445541382,0,0.071328766644001,212,12.4567470550537,0,2,0.76761931180954,0.25,0,0,0,5.10416650772095,1,0,3.02972650527954,0,0.117851130664349,0,0,0,0.20412415266037,2,0,0,0,4,6,0,0,0,11.7067422866821,7.55855083465576,0,0.400000005960464,1062.43762207031,0,7.25475883483887,19.4033718109131,1,0.965489387512207,1.53261888027191,2,5.33819723129272,0,19.6020431518555,6.12046384811401,3.41278743743896,4.48048782348633,28.5116806030273,5,3.06155180931091,25.3171653747559,2.23499155044556,22.1558494567871,1.18882620334625,0,0.5,436.059997558594,3.95055055618286,443,0,0,0,0.446958005428314,0,0,784.321105957031,0.5,0,0,1234.48657226562,5,8.79843616485596,0.0340206921100616,0,0,3,0,4.62946462631226 -InChI%3D1S%2FC4H4N2OS%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,1.61483955383301,84.8099975585938,0,0,0.843632221221924,0.577350258827209,7,0.508315861225128,0,407.735443115234,0,0,111.346000671387,0.229576617479324,0,0.191899105906487,0.081989161670208,0,0,0,0.741581618785858,0,0,0,0,1.09341299533844,0,0,1.02022004127502,0,0,0,0.20674255490303,0,0.0166666675359011,0.235394597053528,0,0.0298142395913601,54,6.125,0,2,0.176258653402328,0,0,0,0,2.51999998092651,0,0,1.79999995231628,0,0,0,0,0,0.0833333358168602,0,0,0,0,2,1,0,0,0,5.98312759399414,3.78769373893738,1,0,323.662780761719,0,3.37694931030273,15.6221981048584,0.333333343267441,1,0,0,2.19858479499817,0,10.666618347168,2.14913988113403,0,1.73736357688904,15.8048448562622,2,0.971404492855072,11.336124420166,0.451184451580048,7.77965068817139,0,0,0.25,88.0400009155273,0.5,61,0,0,0,0.16666667163372,0,0,386.681213378906,0.5,0,0,477.690734863281,4,4.83798217773438,0,0,0,2,0,2.44545483589172 -InChI%3D1S%2FC13H12Cl2N2%2Fc14-10-6-8%281-3-12%2810%2916%295-9-2-4-13%2817%2911%2815%297-9%2Fh1-4%2C6-7H%2C5%2C16-17H2,4.70290756225586,52.0400009155273,0,0,3.19262623786926,1.35105729103088,24,2.00318169593811,0,1366.18395996094,0,0,1161.79333496094,1.32037937641144,0,0.729695737361908,0.750921726226807,0,0.333333343267441,0,2.9750542640686,0,0.380648612976074,0.109108947217464,0,3.38035488128662,0,0,4.61595249176025,0,0,0,1.29484522342682,0,0.0481125228106976,1.36088800430298,0,0.116352938115597,274,13.4320983886719,0,0,1.53873026371002,0,0,0,2,5.76000022888184,0,0,3.48444437980652,0,0,0,2,0,0.136082768440247,0,0,0,0,0,11,0,2,0,12.4138488769531,8.05855083465576,0,0,1670.65222167969,0,7.5029935836792,33.1454849243164,1,7.25204372406006,0,0,6.08022594451904,0,22.2358455657959,15.8385400772095,0,4.21766519546509,33.4716911315918,6,3.41826200485229,37.3562355041504,2.09337735176086,24.1393203735352,1.29687428474426,0,0.5,628.039978027344,4.50854015350342,552,0,0,0,0.368390560150146,1,0,1203.39184570312,0,0.100000001490116,0,1817.27648925781,5.08746290206909,10.593695640564,0,0,0,6,0,5.89441823959351 -InChI%3D1S%2FC27H50O6%2Fc1-4-7-10-13-16-19-25%2828%2931-22-24%2833-27%2830%2921-18-15-12-9-6-3%2923-32-26%2829%2920-17-14-11-8-5-2%2Fh24H%2C4-23H2%2C1-3H3,8.970534324646,78.9000015258789,0,0,5.61190223693848,1.07014954090118,35,3.49576735496521,0,1601.96435546875,0,0,1771.13940429688,2.15243649482727,0,0.294627815485001,1.26703691482544,0,0,0.409913837909698,1.59381365776062,0,0.712800562381744,0,2.3459746837616,1.94752335548401,0,0,2.35234761238098,0,0,0,0.39750462770462,0,0,0.44918504357338,0,0,940,33,0,0,0.460019141435623,0.155218034982681,0,3,0,25.1036739349365,0,0,23.5102043151855,0,0,3,0,0,0,3,0,0,0,5,19,0,0,0.908560276031494,24.5728569030762,16.0276050567627,0,0,1733.95104980469,0,12.180609703064,37.6468124389648,1,0,6.56653165817261,3,8.27256107330322,0,34.988826751709,14.6694717407227,1.19216275215149,5.68509960174561,40.6443252563477,0,4.08136224746704,40.2019500732422,2.70396375656128,41.423755645752,1.92675793170929,1,0.5,5668.06005859375,1.60789358615875,4270,0,0,0,0,20,0,1573.60046386719,0,0,0,1722.99694824219,6.04439401626587,21.6689758300781,0,0,3,0,0,13.5362749099731 -InChI%3D1S%2FC21H33NO7%2Fc1-7-13%282%2918%2823%2929-16-9-11-22-10-8-15%2817%2816%2922%2912-28-19%2824%2921%2826%2C14%283%2927-6%2920%284%2C5%2925%2Fh7-8%2C14%2C16-17%2C25-26H%2C9-12H2%2C1-6H3,8.20239734649658,105.529998779297,1.8595358133316,3.3682267665863,5.98341417312622,3.27943897247314,50,3.81712508201599,0.333333343267441,2154.55126953125,0,0.739859580993652,2692.6142578125,2.01912689208984,0,1.71761679649353,1.18251872062683,0.144078254699707,2.00703620910645,1.04591155052185,8.18569850921631,0,0.788366436958313,0.592445373535156,2.60954189300537,12.3069381713867,0,0.165840044617653,14.1611413955688,1,0,2,3.41617727279663,0,0.225366085767746,4.41437005996704,0,0.301487296819687,634,25.2622222900391,2,0,4.11309099197388,2.13618779182434,0,2,0,10.0799999237061,0,0,5.25777769088745,0,0.19245009124279,3,0,0,0.383276641368866,6,2,0,2,8,4,0,2,0.531329274177551,21.9827632904053,13.4667816162109,2,0,3082.201171875,0,12.9311943054199,34.7812728881836,1,4.49389934539795,5.05275774002075,2,10.9856805801392,0,33.8194770812988,11.9873542785645,7.52207231521606,7.80118894577026,52.1950569152832,0,4.67315101623535,60.7914581298828,3.21163606643677,57.5659294128418,2.50132727622986,3,0.5,3157.080078125,5.91002893447876,2337,3.28460121154785,1,0,0.594116032123566,4,0,1837.95202636719,0,0,0,3113.5244140625,5.85798120498657,18.0980606079102,0.127240225672722,0,4,0,0,9.88547706604004 -InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,0.471404522657394,0,0,0,0.16666667163372,0,1,0,0,94.1822280883789,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,14,4,2,0,0,0.333333343267441,0,2,0,3,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.41421365737915,1.91421353816986,0,0,24.290111541748,0,1,4,0.5,1,2.82842707633972,0,0.5,0,3,0,0,0,2,0,0,1,0,0,0,0,0.333333343267441,69,0,10,0,0,0,0,0,0,119.528099060059,0,0,0,58.7082901000977,3,2.56891417503357,0,0,0,0,0,1.14982986450195 -InChI%3D1S%2FC5H12N2S%2Fc1-3-6-5%288%297-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C6%2C7%2C8%29,1.75188529491425,63.189998626709,0,0,0.94230729341507,0.288675129413605,6,0.663318455219269,0,389.878051757812,1,0,205.165328979492,0.111803397536278,0,0.150000005960464,0.0559016987681389,0,0,0,0.40824830532074,0,0,0,0,0.55258584022522,0,0,0.288675129413605,0,0,0,0.212132036685944,1,0,0.287132024765015,0,0,61,8,0,0,0.150000005960464,0.16666667163372,0,0,0,5.14285707473755,0,0,5,0,0,0,0,0,0,2,0,0,0,4,0,0,0,0,6.40577745437622,3.80806040763855,0,0,302.373962402344,0,2.68252205848694,14.847728729248,1,0.25,1.78885436058044,0,1.56294882297516,0,9.33452606201172,1,0.666666686534882,1.12993609905243,11.9192867279053,0,0.288675129413605,9.67194080352783,0.144337564706802,8.67194080352783,0,0,0.5,305.029998779297,0,75,0,0,0,0,2,0,408.538940429688,0.5,0,0,381.724670410156,4,6.20306777954102,0,0,1,0,0,3.22842192649841 -InChI%3D1S%2FC6H9NO%2Fc1-2-7-5-3-4-6%287%298%2Fh2H%2C1%2C3-5H2,1.87326037883759,20.3099994659424,0,0,1.33039021492004,0.402368932962418,7,0.862038493156433,0,379.096984863281,0,0,96.5602569580078,0.266030073165894,0,0.155836820602417,0.0831836238503456,0,0.117851130664349,0,1.06903564929962,0,0.0131761571392417,0.0263523142784834,0,1.40829122066498,0,0,0.735702276229858,1,0,0,0.35947185754776,0,0.0779184103012085,0.430451571941376,0,0.0509087592363358,51,6.125,1,0,0.176353126764297,0,0,3,0,2.51999998092651,0,0,1.25,0,0.117851130664349,0,0,0,0.201184466481209,0,0,0,0,1,2,0,0,0,5.98312759399414,3.84253525733948,0,0,261.143829345703,0,3.07651543617249,9.13445663452148,1,3.30192732810974,1.51967132091522,1,2.56349611282349,0,8.83064746856689,2.37841415405273,0.333333343267441,1.82872819900513,11.3841133117676,0,0.664557635784149,7.99627590179443,0.25,3.33209204673767,0.0833333358168602,0,0.5,233.020004272461,0,61,0,0,0,0.16666667163372,3,0,352.418762207031,0,0,0,461.468231201172,4,4.76123905181885,0.079056940972805,0,1,0,0,2.76395916938782 -InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,2.74241948127747,32.6699981689453,0,0,1.65503239631653,0.20412415266037,10,0.874708950519562,0,442.697601318359,0,0,345.194702148438,0.580877065658569,0,0.100000001490116,0.271750599145889,0,0,0,0.492799282073975,0,0.111803397536278,0,0,0.594861328601837,NA,0,0.55258584022522,1,0,0,0.182246178388596,1,0,0.207735031843185,0,0,116,11,0,0,0.211535513401031,0.125,0,0,0,8.10000038146973,0,0,6.40000009536743,0,0,0,0,0,0,2,0,0,0,4,4,0,0,0,8.52709770202637,5.34606504440308,0,1,412.456115722656,0,3.55873084068298,12.4944448471069,1,6.12046384811401,3.65134453773499,1,2.509202003479,0,11.2458248138428,0,0,1.53818440437317,11.218207359314,0,1.07014954090118,11.3289251327515,0.564968049526215,10.3289251327515,0.144337564706802,0,0.5,674.030029296875,0,188,0,0,0,0,6,0,451.663146972656,0,0,0,445.069641113281,4.45943164825439,7.54531621932983,0,0,0,0,0,4.42924308776855 -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%29,3.77830338478088,82.25,2.62074136734009,0.5,2.96345019340515,1.29103946685791,31,1.9982715845108,0.0680413842201233,1282.33203125,0,0.130245730280876,1560.09875488281,1.08343553543091,0,0.551823198795319,0.519090533256531,0.0441941730678082,0.635379731655121,0.75,3.75820827484131,NA,0.242734625935555,0.175469577312469,0,7.24003458023071,NA,0.0324090607464314,8.61607551574707,NA,0,0,1.46950852870941,NA,0.0445750132203102,2.1247763633728,0,0.0474097840487957,210,13.4320983886719,0,NA,1.86323297023773,0,0,2,0,5.32544374465942,NA,0,2.29072308540344,0,0,NA,NA,0,0.150174587965012,1,0,NA,1,1,6,NA,1,0,12.4662551879883,8.10822582244873,NA,0,2014.71813964844,0,7.17953109741211,20.0433826446533,1,6.94562911987305,1.63976919651031,NA,6.324462890625,NA,19.6610164642334,7.5181999206543,1.17348229885101,5.65824890136719,29.570405960083,1,3.53914260864258,35.3180313110352,2.31121063232422,35.7520942687988,1.17533838748932,0,0.5,628.049987792969,2.67269611358643,458,3.03934264183044,0,0,0.25716707110405,1,0,1080.85302734375,0.5,0,0,1854.34838867188,5.08746290206909,9.29096126556396,0,NA,3,5,NA,5.26710891723633 -InChI%3D1S%2FC12H12N2O2S%2Fc13-9-1-5-11%286-2-9%2917%2815%2C16%2912-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,4.73720693588257,94.5599975585938,0,0,3.38425254821777,1.77670896053314,26,2.13867735862732,0.16666667163372,1542.65600585938,0,0.16666667163372,1553.0087890625,1.49246180057526,0,0.803003132343292,0.86309826374054,0.0361295826733112,0.622008442878723,0.5,3.72806739807129,0,0.415875256061554,0.166171491146088,0,4.81010866165161,0,0.0240863878279924,5.96599149703979,0,0,0,1.5121237039566,0,0.0555555559694767,1.69651734828949,0,0.0802477896213531,262,13.4320983886719,0,0,1.86147832870483,0,0,0,2,5.32544374465942,0,0,3.0625,0,0,0,0,0,0.16666667163372,0,0,0,0,0,12,0,0,0,12.4662551879883,7.99803733825684,0,0,2088.74853515625,0,7.73495864868164,25.3966674804688,1,8.69190216064453,0,2,6.1361083984375,0,26.784740447998,12.3619976043701,0,4.3415265083313,35.446720123291,4,3.3709614276886,36.000617980957,2.40543627738953,26.3286762237549,1.08662402629852,0,0.5,628.049987792969,1.53261888027191,516,0,0,0,0.25,0,0,1333.55053710938,0,0.100000001490116,0,2164.1015625,5.08746290206909,9.45710945129395,0,1,0,8,0,5.79518699645996 -InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,2.31649661064148,9.22999954223633,0,3.36358571052551,0.61237245798111,1.56066012382507,3,0,0.353553384542465,198.32487487793,0,0,0,0,0,1.11237239837646,0,0.20412415266037,0,0,1.06066012382507,0,0,0,0,0.353553384542465,0,0,0,0,0,0,0.61237245798111,0,0,0.20412415266037,0,0,24,6,0,0,0,2.44948983192444,0,0,0,1.63265311717987,0,0,5.33333349227905,0,0,1,0,0,0,4,0,0,1,3,0,0,1,0,5.207106590271,2.56066012382507,0,0,79.263427734375,0,2.91421365737915,6.77446889877319,0.5,0,0,0,1.06066012382507,0,5.66418409347534,0,0,0,7.99627590179443,0,0,3,0,0,0,0,0.333333343267441,259.010009765625,0,28,0,0,0,0,0,0,208.438781738281,0,0,0,230.946090698242,3.58496260643005,4.90824842453003,0,0,0,0,0,2.11237239837646 -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%29,3.33992052078247,106.620002746582,0,0,2.11344957351685,1.14982986450195,19,1.32482039928436,0,889.7373046875,0,0,919.112365722656,0.859748303890228,2,0.331849694252014,0.396211087703705,0,0.0833333358168602,0.125,1.52015936374664,0,0.196899726986885,0.0481125228106976,1.15470051765442,1.80274939537048,0,0,2.38158059120178,0,0,0,0.596261382102966,0,0.0320750139653683,0.661472856998444,0,0.0185185186564922,213,15.0588235855103,0,0,0.678584933280945,0,0,0,0,8.16326522827148,0,0,6.47933864593506,0,0,2,0,0,0.102062076330185,0,0,0,0,2,5,0,2,0.25,12.6733617782593,8.09222412109375,2,0,1047.97192382812,0,7.10056400299072,20.8178520202637,1,8.56995296478271,0,0,4.54611206054688,0,19.3249225616455,9.42196369171143,0,3.31613230705261,25.4269866943359,1,2.74084258079529,21.3249225616455,1.70748269557953,21.0993919372559,1.04676640033722,1,0.5,689.059997558594,1.94416129589081,564,0,0,0,0.0589255653321743,2,0,813.869079589844,0,0.125,0,1095.99645996094,5.08746290206909,9.0892391204834,0,0,2,5,0,4.94866752624512 -InChI%3D1S%2FC4H9N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C8%29,1.52839851379395,76.75,0,0,0.778459012508392,0.5,9,0.397199749946594,0,292.02001953125,0,0,170.500854492188,0.146726533770561,1,0.120710678398609,0,0,0.16666667163372,0.25,1.08925569057465,0,0,0.0158113874495029,0,1.20710682868958,NA,0,0.804737865924835,1,0,0,0.203561648726463,1,0,0.179245501756668,0.333333343267441,0,63,9,0,0,0.110408402979374,0,0,0,0,4.83950614929199,0,0,3.55555558204651,0,0,0,0,0.5,0,1,0,0,0,2,1,0,0,0,7.27602100372314,4.21874380111694,1,1,269.118988037109,0,3.20102000236511,11.6289024353027,0.666666686534882,1,1.41421353816986,1,2.12665247917175,0,9.74410152435303,0.816496610641479,0.25,1.37965285778046,11.5189418792725,0,0.537457466125488,11.4082860946655,0,9.32448959350586,0,0,0.400000005960464,217.050003051758,0,96,0,0,0,0,2,0,293.121551513672,0,0,0,312.041687011719,4.16992521286011,5.16410255432129,0,0,1,0,0,2.60312223434448 -InChI%3D1S%2FC8H8N4O4%2Fc13-8-9-3-4-11%288%2910-5-6-1-2-7%2816-6%2912%2814%2915%2Fh1-2%2C5H%2C3-4H2%2C%28H%2C9%2C13%29,2.9825439453125,107.150001525879,0,0,1.91279399394989,1.10649311542511,18,1.17203521728516,0,779.334838867188,0,0,600.862182617188,0.501133918762207,0,0.273445844650269,0.250138759613037,0,0.284517794847488,0.550321221351624,2.44556045532227,1,0.120307706296444,0.0229262411594391,0.793700516223907,2.89950346946716,0,0,2.66218137741089,1,0,0,0.477594941854477,2,0.0795777291059494,0.515789449214935,0,0.0529007539153099,244,12.4567470550537,1,0,0.321066826581955,0,0,1,0,5.55765581130981,1,0,3.25,0,0.235702261328697,0,0,0,0.352559179067612,0,0,0,0,3,3,0,0,0,11.5436058044434,7.66470384597778,1,1.33748066425323,745.325378417969,0.16666667163372,6.92879199981689,20.5378284454346,0.800000011920929,3.19322633743286,0,2,5.50942230224609,0,20.4603080749512,5.47991371154785,0,4.08218955993652,28.6186122894287,2,2.47233748435974,23.1751518249512,1.69861924648285,17.0448513031006,0.947890520095825,0,0.444444447755814,385.079986572266,0.825481832027435,491,0,0,0,0.385379761457443,2,0,685.599182128906,0.333333343267441,0,0,1023.40362548828,5,8.10707759857178,0.0840206891298294,0,1,2,0,4.45783710479736 -InChI%3D1S%2FC2H5NO2%2Fc3-1-2%284%295%2Fh1%2C3H2%2C%28H%2C4%2C5%29,0.597862660884857,63.3199996948242,0,0,0.174620419740677,0.40824830532074,2,0,0,84.3220977783203,0,0,0,0,0,0.0645497217774391,0,0,0,0.5,0.40824830532074,0,0,0,0,0,0,0,0,0,0,0,0.0372678004205227,0,0,0,0,0,19,5,0,0,0,0,0,1,1,2.25,0,0,4,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,4.28445720672607,2.27005553245544,1,0,30.919132232666,0,1.80209517478943,6.90892601013184,0.5,0,0,1,0.816496610641479,0,4.8303689956665,1,0,0,5.60483837127686,0,0,3.10693192481995,0,0,0,0,0.333333343267441,61.0299987792969,0,18,0,0,0,0,1,0,96.9404983520508,0,0,0,72.0672760009766,3.32192802429199,2.63991904258728,0,0,1,0,0,1.18953263759613 -InChI%3D1S%2FC10Cl12%2Fc11-1-2%2812%297%2817%294%2814%293%2813%2C5%281%2C15%299%287%2C19%2920%296%281%2C16%2910%2821%2C22%298%282%2C4%2918,13.6068620681763,0,0,0,17.2899150848389,5,78,15.9015398025513,0.75,6187.4697265625,0,2.6875,6848.66748046875,13.7587175369263,0,5.75434112548828,10.7297611236572,0.888375282287598,6.40625,0,19.625,0,7.26495933532715,8.13638210296631,0,42.875,0,3.53702473640442,86.328125,0,0,0,23.7589130401611,0,4.06130933761597,53.3493461608887,0,13.5892601013184,232,14.3520708084106,0,0,110.983833312988,0,0,0,0,2.33333325386047,0,0.125,0.478709995746613,0,0.875,0,12,0,3.5625,0,0,0,10,0,2,0,8,0,17,9.5,0,0,13292.548828125,0,12.25,114.553039550781,0.5,0,0,0,15,0,49.4208488464355,0,0,13.75,133.881103515625,0,11.8125,318.319915771484,9.125,321.417358398438,6.140625,0,0.333333343267441,214.119995117188,0,680,0,25.576530456543,0,11.3125,0,0,4164.9453125,0,0,0.125,12246.8056640625,5.45943164825439,18.6067218780518,0.941946685314178,0,0,0,0,10.3033609390259 -InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,3.80834031105042,20.2299995422363,0,0,3.44343066215515,1.15470051765442,21,1.72171533107758,0,1146.26867675781,NA,0,752.326538085938,0.860857665538788,NA,0.764585077762604,0.383553832769394,0,0.666666686534882,0,3.64273452758789,NA,0.0962037816643715,0.384815126657486,0,4.97606754302979,NA,0,7.01965713500977,NA,NA,0,2.30384564399719,NA,0.015625,2.87501883506775,0,0.0955731347203255,102,10.0833330154419,0,NA,3.63859963417053,0,0,0,0,3.3950617313385,NA,0,1.5625,0,0,NA,NA,0,0.0370370373129845,0,0,NA,0,0,6,NA,0,0,9.46410179138184,5.46410179138184,NA,0,1551.85754394531,0,5.154700756073,51.3382377624512,0.25,0,0,NA,4.97606754302979,NA,22.0907783508301,0,0,2.87293410301208,38.1815567016602,6,1.65868926048279,77.8965454101562,0.829344630241394,58.8057632446289,0.222222223877907,0,0.200000002980232,37.060001373291,9.12546539306641,174,0,0,NA,0.222222223877907,0,0,991.575927734375,0,0,0,1599.27185058594,4.58496236801147,9.11668109893799,0,NA,0,0,NA,4.55834054946899 -InChI%3D1S%2FC8H15N3O7%2Fc1-11%2810-18%298%2817%299-4%282-12%296%2815%297%2816%295%2814%293-13%2Fh2%2C4-7%2C13-16H%2C3H2%2C1H3%2C%28H%2C9%2C17%29,3.39213800430298,163.25,0,0,2.09698867797852,1.25867366790771,26,0.978321194648743,0,820.116760253906,0,0,922.999877929688,0.486869305372238,0,0.508329510688782,0.21563608944416,0,0.510085582733154,3.90926790237427,3.51761436462402,0,0.0790456384420395,0.0916609987616539,0,4.11831283569336,0,0,4.85045528411865,1,0,0,0.906187057495117,2,0,0.80254328250885,0,0,251,18,1,0,0.765779078006744,0,0,1,0,8.99173545837402,0,0,5.68047332763672,0,0,0,0,0,0,1,0,0,0,1,4,0,0,0,14.2925291061401,8.38264656066895,5,1.41421353816986,1072.81555175781,0,6.87061214447021,24.5012474060059,1,0.200000002980232,0.31622776389122,2,5.92870044708252,0,20.5707473754883,3.96671056747437,1.13216090202332,3.18461728096008,27.3418636322021,0,1.81755936145782,34.495361328125,1.01757073402405,30.858377456665,0.487589716911316,4,0.5,718.099975585938,4.83240985870361,645,0,0,0,0,1,0,746.938659667969,0.333333343267441,0,0,1026.7890625,5.16992521286011,9.48806381225586,0,0,1,0,0,4.82691526412964 -InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,1.74195027351379,35.25,0,0,1.13892531394958,0.402368932962418,10,0.666426181793213,0,434.580871582031,0,0,171.696548461914,0.342146188020706,0,0.142258897423744,0.0970777943730354,0,0.117851130664349,0,1.06903564929962,0,0.0292277447879314,0.0196418557316065,0,1.40829122066498,0,0,1.30473780632019,0,0,0,0.291233360767365,0,0.0277777779847383,0.317625373601913,0,0.027377737686038,67,7.11111116409302,0,0,0.233439296483994,0,0,0,1,3.23966932296753,0,0,1.70414197444916,0,0,1,0,0,0.0833333358168602,1,0,0,0,0,6,0,0,0,6.69023466110229,4.3425350189209,0,0,423.533020019531,0,3.43006896972656,10.1344566345215,0.666666686534882,3.96540641784668,1.01626551151276,0,2.81349611282349,0,9.8303689956665,4.29827976226807,0.816496610641479,1.99955224990845,11.9965543746948,2,1.20977282524109,11.5500202178955,0.469913214445114,5.66446256637573,0.176776692271233,0,0.400000005960464,252.020004272461,1,86,0,0,0,0.142258897423744,0,0,405.733917236328,0,0,0,524.978576660156,4.16992521286011,5.29499959945679,0,0,0,4,0,2.72839784622192 -InChI%3D1S%2FC20H16O8%2Fc1-23-10-7-11-13%288-4-5-26-20%288%2927-11%2918-15%2810%2916%2822%2914-9%2821%296-12%2824-2%2917%2825-3%2919%2814%2928-18%2Fh4-8%2C20-21H%2C1-3H3,6.43791484832764,92.6800003051758,0,0,5.09723567962646,1.97248339653015,57,3.85636234283447,0,2475.98120117188,0,0,4083.47192382812,2.63664174079895,0,0.794399976730347,1.73660910129547,0,0.691060602664948,0.25,5.77586221694946,0,1.16478872299194,0.176180154085159,2.1991720199585,11.3392820358276,0,0,17.2503566741943,0,0,2,1.93993198871613,0,0.160224080085754,2.96090459823608,0,0.251238137483597,504,19.93359375,2,0,3.64025974273682,0.391486763954163,0,1,0,7.60183238983154,0,0,2.92590022087097,0,0.196418553590775,6,0,0,0.499485075473785,3,0,0,0,1,9,0,4,2.99549388885498,19.5766220092773,13.5832490921021,1,0,4304.654296875,0,12.3626461029053,34.1957511901855,1,1.32454168796539,1.82378327846527,1,11.7608594894409,0,36.6492881774902,14.1603002548218,7.74337148666382,11.1883230209351,56.0842170715332,10,9.12932586669922,67.1833267211914,7.41669988632202,73.2762451171875,5.96488189697266,2,0.5,1548.07995605469,27.5482120513916,1722,0,0,0,1.02427113056183,0,0,1965.36279296875,0,0,0,3886.94018554688,5.80735492706299,15.2690534591675,0.0793816149234772,0,1,2,0,8.52770328521729 -InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,1.98798704147339,26.0200004577637,0,0,1.12198138237,0.577350258827209,7,0.588768482208252,0,436.046875,0,0,91.2741775512695,0.440440118312836,0,0.285207271575928,0.095069095492363,0,0,0,0.816496610641479,NA,0,0,0,0.760079681873322,NA,0,1.13807117938995,NA,0,0,0.329329013824463,NA,0.0277777779847383,0.259733587503433,0,0.0475345477461815,58,6.125,0,NA,0.316126346588135,0,0,0,1,2.51999998092651,NA,0,1.79999995231628,0,0,NA,NA,0,0.0833333358168602,0,0,NA,0,0,6,NA,0,0,5.98312759399414,3.78769373893738,NA,0,341.955291748047,0,3.3650438785553,16.0727424621582,0.666666686534882,3.30192732810974,0,NA,2.30453038215637,NA,10.1179227828979,5.65685415267944,0,1.4267463684082,14.2358455657959,2,1.30473780632019,11.2358455657959,0.333333343267441,4.11792278289795,0,0,0.400000005960464,140.020004272461,0.333333343267441,62,0,0,0,0.16666667163372,0,0,411.37646484375,0,0,0,513.993774414062,4,5.0206446647644,0,NA,0,4,NA,2.67698907852173 -InChI%3D1S%2FC19H27NO6%2Fc1-5-13-10-12%282%2919%283%2C24%2918%2823%2925-11-14-6-8-20%284%299-7-15%2816%2814%2921%2926-17%2813%2922%2Fh5-6%2C12%2C15%2C24H%2C7-11H2%2C1-4H3,7.18122243881226,93.1399993896484,1.53874456882477,1.33748066425323,5.14895248413086,2.53575944900513,49,2.91905474662781,0.16666667163372,2045.14758300781,0,0.235702261328697,3302.05419921875,1.97462999820709,0,1.30723750591278,1.23979723453522,0.0645497217774391,1.18995404243469,1.09913980960846,6.38302421569824,0,0.749907076358795,0.350518107414246,2.11227893829346,7.42681550979614,0,0.0564018338918686,9.33353137969971,1,0,3,2.59340453147888,0,0,2.49055099487305,0,0,423,22.2908096313477,2,0,2.71952247619629,0.928317785263062,0,2,0,9.46745586395264,0,0,5.51770114898682,0,0,2,0,0,0,4,2,0,1,6,3,0,2,0.200000002980232,19.4827632904053,12.1619396209717,1,0,3322.1025390625,0,11.456976890564,31.0068016052246,0.666666686534882,5.49202013015747,5.73597860336304,3,9.71830940246582,0,30.1552925109863,14.7560434341431,6.37799167633057,6.34292984008789,44.8664131164551,0,4.81333684921265,57.9655265808105,3.73782420158386,56.3021469116211,2.56253910064697,2,0.400000005960464,2266.07006835938,7.17539262771606,1467,2.47687101364136,0,0,0,5,0,1783.03979492188,0,0,0,2795.91064453125,5.70043992996216,15.7806034088135,0,0,5,0,0,8.83952713012695 -InChI%3D1S%2FC4H8N2OS%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,2.87243008613586,57.9700012207031,0,0,2.04544568061829,0.20412415266037,7,1.51918494701385,0,436.269897460938,0,0,97.3266677856445,1.09478890895844,0,0.100000001490116,0.193185165524483,0,0,0,0.492799282073975,0,0.0500000007450581,0,0,0.594861328601837,NA,0,0.492799282073975,1,0,0,0.182246178388596,1,0.136930644512177,0.280940115451813,0,0.0612372420728207,60,6.125,0,0,0.315659642219543,0,0,0,0,3.11111116409302,0,0,1.79999995231628,0,0,0,0,0,0.102062076330185,0,0,0,0,4,0,1,0,0,5.81999111175537,3.9318516254425,0,1,328.240112304688,0,2.91228413581848,15.6221981048584,0.666666686534882,3.30192732810974,0,1,2.30209517478943,0,12.585394859314,0,0,1.59538793563843,13.5577774047852,0,1.10517168045044,10.1100187301636,0.348461717367172,5.77764797210693,0.144337564706802,0,0.400000005960464,200.039993286133,0,64,0,0,0,0.0721687823534012,4,0,418.847747802734,0,0,0,484.657897949219,4,5.35584735870361,0,0,0,0,0,3.7470805644989 -InChI%3D1S%2FC15H13NO2%2Fc1-10%2817%2916%2818%2913-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9%2C18H%2C8H2%2C1H3,4.50619506835938,40.5400009155273,0,0,3.32010507583618,1.29794895648956,29,2.44508051872253,0,1457.87768554688,0,0,1520.55810546875,1.68647444248199,0,0.564284384250641,1.01064896583557,0,0.480313450098038,0.333333343267441,3.42143082618713,0,0.663553297519684,0.116837978363037,0,5.02519607543945,0,0,6.83550786972046,1,0,0,1.22168064117432,0,0.153896108269691,1.7175041437149,0,0.218667790293694,276,13.0050001144409,0,0,1.9637246131897,0,0,1,0,5.17479181289673,0,0,2.40000009536743,0,0.0785674229264259,0,0,0,0.37359693646431,1,0,0,0,1,9,0,4,0,12.6983060836792,8.66470336914062,1,0,1998.58044433594,0,8.04429340362549,19.9089260101318,0.800000011920929,9.72837352752686,1.26940941810608,1,7.00023889541626,0,21.2179279327393,17.9952964782715,1.4816472530365,5.66181039810181,31.0482978820801,5,4.6181435585022,31.4352073669434,3.27479839324951,24.660737991333,2.62443423271179,0,0.444444447755814,783.030029296875,5.9316611289978,590,0,0,0,0.619346439838409,1,0,1214.70654296875,0,0,0,2120.61108398438,5.16992521286011,10.0512342453003,0.0441941730678082,0,1,7,0,5.87382888793945 -InChI%3D1S%2FC37H30N4O10S3%2Fc1-22-4-13-30%2814-5-22%2954%2849%2C50%2951-29-11-9-28%2810-12-29%2938-39-32-15-6-25%2818-23%2832%292%2926-7-16-33%2824%283%2919-26%2940-41-37-34%2842%2917-8-27-20-31%2852%2843%2C44%2945%2921-35%2836%2827%2937%2953%2846%2C47%2948%2Fh4-21%2C40H%2C1-3H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,14.6299867630005,243.429992675781,0,0,9.90606212615967,6.67361116409302,94,6.68479299545288,0.781474411487579,5351.654296875,1,0.364250779151917,7567.369140625,4.94550085067749,0,2.44233775138855,2.9638843536377,0.094130240380764,1.69048857688904,4.263108253479,11.4211730957031,0,1.63562417030334,0.401662617921829,0.708947658538818,15.9002923965454,0,0.0299336053431034,22.8998527526855,0,0,4,4.13205909729004,3,0.145334750413895,4.94287729263306,0,0.269423484802246,2639,43.5754089355469,2,0,6.25816869735718,0.234268993139267,0,0,0,18.0926647186279,0,0,10.9936227798462,0,0,1,0,0,0.413860529661179,3,0,0,0,3,23,0,7,0,39.0010604858398,25.3850173950195,2,0,8203.173828125,0,25.87473487854,81.5679016113281,0.933333337306976,19.22975730896,6.36754894256592,7,19.8502044677734,0,89.0658493041992,40.2944183349609,5.8851318359375,15.802526473999,113.970138549805,14,13.6181535720825,120.709259033203,10.1518077850342,123.27668762207,6.96119689941406,0,0.482758611440659,5059.169921875,17.0322761535645,15558,0,0,0,0.846838653087616,0,0,4515.97607421875,1.29482793807983,0,0,7820.77294921875,6.75488758087158,29.9956893920898,0,3,2,16,0,18.2410659790039 -InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-2-1-3-8%284-7%296-10%2Fh1-4H2,2.11838674545288,65.3399963378906,0,0,1.38988673686981,0.40824830532074,11,0.898887276649475,0,400.615081787109,0,0,185.4072265625,0.543834984302521,0,0.200000002980232,0.159938678145409,0,0,0.16666667163372,0.932625710964203,0,0.0480618439614773,0,0,1.22850155830383,NA,0,1.35230541229248,2,0,0,0.312513738870621,2,0.0500000007450581,0.360740959644318,0,0.0447213612496853,90,8.10000038146973,0,0,0.32061642408371,0,0,0,0,4,0,0,2.28571438789368,0,0,0,0,0,0.0833333358168602,0,0,0,0,2,1,0,0,0,7.39734125137329,4.86370325088501,0,2.30940103530884,379.424194335938,0.5,3.71515321731567,12.9888906478882,1,3.53277564048767,0,2,3.04611206054688,0,12.4916486740112,0,0,2.14388990402222,14.4640312194824,0,1.59341299533844,13.7130851745605,0.745812296867371,9.46347427368164,0.353553384542465,0,0.5,234.059997558594,0,121,0,0,0,0.117851130664349,4,0,367.281616210938,0.25,0,0,482.839569091797,4.32192802429199,5.43377828598022,0,0,0,0,0,3.03005933761597 -InChI%3D1S%2FC18H12O6%2Fc1-21-11-7-12-13%288-5-6-22-18%288%2924-12%2917-15%2811%2916%2820%2914-9%2819%293-2-4-10%2814%2923-17%2Fh2-8%2C18-19H%2C1H3,5.75286388397217,74.2200012207031,0,0,4.50429058074951,1.70031785964966,47,3.43170738220215,0,2133.458984375,0,0,3183.3310546875,2.33435201644897,0,0.692337870597839,1.52248334884644,0,0.577658295631409,0.25,4.83660221099854,0,1.02271699905396,0.155708998441696,1.39629077911377,9.52715587615967,0,0,14.2630453109741,0,0,2,1.65968954563141,0,0.166238144040108,2.53753423690796,0,0.245645403862,391,16.1938781738281,2,0,3.10514354705811,0,0,1,0,6.02055168151855,0,0,2.33333325386047,0,0.196418553590775,4,0,0,0.522165536880493,1,0,0,0,1,9,0,4,1.51622176170349,16.4219207763672,11.6858720779419,1,0,3513.75122070312,0,10.9136419296265,28.6468143463135,0.800000011920929,3.63587737083435,0.944173991680145,1,10.2500095367432,0,31.3209190368652,18.3096237182617,2.4911732673645,9.78564262390137,48.7558479309082,8,7.89913558959961,54.306022644043,6.41362047195435,56.4026641845703,5.16561126708984,2,0.444444447755814,1048.06005859375,21.3672943115234,1132,0,0,0,1.01781952381134,0,0,1693.7197265625,0,0,0,3328.45458984375,5.58496236801147,12.6072568893433,0.0793816149234772,0,1,4,0,7.4696249961853 -InChI%3D1S%2FC32H24N6O16S4%2Fc33-19-11-17%2855%2843%2C44%2945%295-15-9-25%2857%2849%2C50%2951%2929%2831%2841%2927%2815%2919%2937-35-21-3-1-13%287-23%2821%2939%2914-2-4-22%2824%2840%298-14%2936-38-30-26%2858%2852%2C53%2954%2910-16-6-18%2856%2846%2C47%2948%2912-20%2834%2928%2816%2932%2830%2942%2Fh1-12%2C35-36%2C39-40H%2C33-34H2%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29%28H%2C49%2C50%2C51%29%28H%2C52%2C53%2C54%29,15.2974863052368,426.420013427734,0,0,10.2356443405151,8.81057643890381,110,7.05727195739746,1.15470051765442,6165.72900390625,2,0.524377405643463,9572.197265625,5.0102219581604,0,2.83245873451233,3.15249872207642,0.129261121153831,2.54207372665405,10.797119140625,14.4179229736328,0,2.10343360900879,0.539522230625153,0,21.3481788635254,0,0.0402007550001144,32.1558609008789,0,0,8,4.7367959022522,2,0.125863581895828,5.80765914916992,0.868474066257477,0.275738030672073,2634,47.478458404541,2,0,7.16057634353638,0,0,0,2,17.8752002716064,0,0,10.52734375,0,0,0,0,0,0.33791571855545,0,0,0,0,0,18,0,6,0,42.8607139587402,26.7500953674316,6,0,10151.154296875,0,28.9362106323242,97.0624465942383,0.928571403026581,9.36526298522949,0,10,21.4594135284424,0,103.401390075684,37.7282447814941,0,17.9481086730957,131.952713012695,14,15.1876564025879,144.746276855469,10.9210119247437,158.181365966797,9.35339832305908,0,0.481481492519379,4263.259765625,0,17325,0,0,0,0.937020421028137,0,0,5111.92529296875,1.29482793807983,0.0476190485060215,0,9326.4580078125,6.85798120498657,30.2115345001221,0,4,6,10,0,18.6347312927246 -InChI%3D1S%2FC7H10N2OS%2Fc1-2-3-5-4-6%2810%299-7%2811%298-5%2Fh4H%2C2-3H2%2C1H3%2C%28H2%2C8%2C9%2C10%2C11%29,2.66748070716858,84.8099975585938,0,0,1.46000862121582,0.781474411487579,12,1.08458745479584,0,667.478820800781,0,0,487.068756103516,0.531938850879669,0,0.283186197280884,0.323128581047058,0,0,0,1.04670643806458,0,0.0703119933605194,0,0,2.01430463790894,0,0,2.10376572608948,0,0,0,0.347735911607742,0,0.0144337564706802,0.562226474285126,0,0.0360260978341103,103,9.09090900421143,0,2,0.506179809570312,0,0,0,0,4.13265323638916,0,0,2.84444451332092,0,0,0,0,0,0.0680413842201233,1,0,0,0,2,4,0,0,0,8.26758480072021,5.21954536437988,1,0,698.275939941406,0,4.57215070724487,18.6221981048584,1,1.65096366405487,1.5,0,2.9730658531189,0,13.666618347168,4.24583578109741,0.711378633975983,2.75758361816406,19.9710292816162,3,1.56730246543884,16.5023097991943,1.09929239749908,17.113899230957,0.260491460561752,0,0.5,331.040008544922,1.5,158,0,0,0,0.184195280075073,2,0,619.254333496094,0.5,0,0,820.014587402344,4.45943164825439,7.17484521865845,0,0,0,1,0,3.92686486244202 -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%2C1-3H3,9.15160655975342,43.3699989318848,6.72457647323608,1.77338373661041,8.10033226013184,2.71815133094788,48,6.73385620117188,0.235702261328697,2570.13842773438,0,0.23848395049572,3458.48876953125,5.28741025924683,0,2.00180125236511,3.90157699584961,0.20412415266037,1.08504247665405,0.0833333358168602,6.69865083694458,0,2.88096141815186,0.758997678756714,0.447213590145111,11.0493059158325,0,0.154462784528732,15.3331117630005,0,0,2,5.0820951461792,0,0.327493518590927,8.40726089477539,0,0.699958086013794,472,17.4156379699707,1,0,11.3521718978882,0.388067483901978,0,1,0,6.02055168151855,0,0,2.64412069320679,0,0.0833333358168602,1,0,0,0.428855359554291,3,1,0,2,3,9,0,3,0,17.1125202178955,11.3430080413818,0,0,4335.7607421875,0,11.4497766494751,26.3234062194824,1,10.5026302337646,5.90816974639893,2,10.0531797409058,0,28.3283672332764,20.5622844696045,4.98152256011963,8.49035167694092,45.7670211791992,0,6.93322563171387,50.3246421813965,5.38246870040894,41.9925537109375,4.33130502700806,4,0.5,2697.03002929688,5.91708946228027,1250,5.27934312820435,0.25,0,0.957115232944489,8,0,2061.10766601562,0,0,0,4063.06591796875,5.58496236801147,15.2683506011963,0.0721687823534012,0,3,0,0,9.74446964263916 -InChI%3D1S%2FC7H15N3O2%2Fc1-2-3-4-5-6-10%289-12%297%288%2911%2Fh2-6H2%2C1H3%2C%28H2%2C8%2C11%29,2.58905863761902,76.75,0,0,1.56651949882507,0.5,12,0.873744070529938,0,469.53076171875,0,0,355.061614990234,0.465486645698547,1,0.120710678398609,0.227304011583328,0,0.16666667163372,0.25,1.08925569057465,0,0.126759469509125,0.0158113874495029,0,1.17258894443512,NA,0,0.71129447221756,1,0,0,0.203561648726463,1,0,0.164600849151611,0.333333343267441,0,139,12,0,0,0.10823579877615,0,0,0,0,7.63888883590698,0,0,6.25,0,0,0,0,0.5,0,1,0,0,0,2,4,0,0,0,9.39734077453613,5.71874380111694,1,1,452.365234375,0,4.26168012619019,14.6289024353027,1,5.67623996734619,1.91925978660583,1,2.89565467834473,0,12.744101524353,1.34123075008392,0.142857149243355,1.84216499328613,14.5189418792725,0,0.84427398443222,14.4082860946655,0.501885175704956,12.4906749725342,0.321114271879196,0,0.5,544.049987792969,0,241,0,0,0,0,5,0,469.340362548828,0,0,0,492.973571777344,4.58496236801147,7.28542280197144,0,0,1,0,0,4.10312223434448 -InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,3.31373596191406,0,0,0,0,0.577350258827209,0,0,0,194.132553100586,0,0,0,0,0,1.4578629732132,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,9,4,0,0,0,0,0,0,0,1.33333337306976,0,0,NA,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,3.5773503780365,1.73205077648163,0,0,0,0,1.73205077648163,62.6835975646973,1,0,0,0,0,0,12.5561504364014,0,0,0,47.9866561889648,0,0,0,0,0,0,1,0.5,4.03000020980835,0,9,0,0,0,0,0,0,228.361831665039,0,0,0,135.155410766602,3,4.80909824371338,0,0,0,0,0,2.4432008266449 -InChI%3D1S%2FC21H27NO7%2Fc1-6-15-11-13%282%2921%284%2C29-14%283%2923%2920%2826%2927-12-16-7-9-22%285%2910-8-17%2818%2816%2924%2928-19%2815%2925%2Fh6-7%2C11%2C13%2C17H%2C1%2C8-10%2C12H2%2C2-5H3,7.43011665344238,NA,1.53874456882477,1.67081260681152,5.15448951721191,2.7260901927948,54,3.12662506103516,0.117851130664349,2302.00048828125,0,0.16666667163372,3968.08642578125,2.01743268966675,0,1.30777072906494,1.19772231578827,0.0589255653321743,1.00134527683258,0.922707974910736,6.31597709655762,0,0.755622088909149,0.29123842716217,2.91478443145752,8.83666515350342,0,0.0438416190445423,11.7669038772583,1,0,4,2.51704263687134,0,0,2.78579568862915,0,0,512,25.2622222900391,3,0,3.02801132202148,1.54588067531586,0,4,0,11.0394811630249,0,0,6.49108362197876,0,0,3,0,0,0,4,2,0,1,6,2,0,2,0.669432938098907,21.767219543457,13.578441619873,0,0,3828.041015625,0,12.7393999099731,34.7812728881836,0.571428596973419,5.49202013015747,6.53862380981445,4,10.2777090072632,0,33.8194770812988,15.4479932785034,8.72923469543457,7.54815816879272,50.3050651550293,0,5.65636825561523,63.2976188659668,3.95794034004211,67.9626083374023,2.83674836158752,2,0.363636374473572,2437.080078125,8.32371044158936,1982,2.95573782920837,0,0,0,4,0,1997.90466308594,0,0,0,3175.60766601562,5.85798120498657,17.227237701416,0,0,6,0,0,9.41939735412598 -InChI%3D1S%2FC2H3Br%2Fc1-2-3%2Fh2H%2C1H2,0.801783740520477,0,0,0,0,0,0,0,0,79.9560928344727,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,6,3,1,0,0,0,0,2,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2.70710682868958,1.41421353816986,0,0,0,0,0.70710676908493,46.2580909729004,1,0,1,0,0,0,7.65267562866211,0,0,0,6.65267562866211,0,0,0,0,0,0,0,0.5,19.0100002288818,0,4,0,0,0,0,0,0,114.287864685059,0,0,0,32.428466796875,2.58496260643005,3.24841809272766,0,0,0,0,0,1.5421416759491 -InChI%3D1S%2FC19H27NO7%2Fc1-11-9-19%2812%282%2927-19%2917%2823%2926-14-6-8-20%284%297-5-13%2815%2814%2921%2910-25-16%2822%2918%2811%2C3%2924%2Fh5%2C11-12%2C14%2C24H%2C6-10H2%2C1-4H3,8.01687812805176,105.669998168945,2.73541784286499,2.43803572654724,5.83583927154541,3.06601619720459,52,3.40282011032104,0.25,2156.92553710938,0,0.294627815485001,3465.81958007812,2.35314273834229,0,1.63951623439789,1.4930340051651,0.106216385960579,1.42416501045227,1.09913980960846,7.56715869903564,0,0.878778457641602,0.414033830165863,2.92363142967224,9.09138202667236,0,0.0633462816476822,11.4861421585083,1,0,2,3.17508316040039,0,0.182282716035843,3.21128344535828,0,0.24728998541832,454,21.7027339935303,1,0,3.64859914779663,0.928317785263062,0.20412415266037,2,0,8.02469158172607,0,0.466312855482101,4.30221223831177,0,0.262188702821732,3,0,0,0.457630306482315,4,1,0,2,6,4,0,3,0.669432938098907,19.9827632904053,12.5750589370728,1,0,3462.85815429688,0,12.5191698074341,32.7812728881836,0.666666686534882,4.48785066604614,4.66380786895752,3,10.6857433319092,0,32.8194770812988,12.1310176849365,6.38911533355713,7.0704460144043,48.8626899719238,0,5.40114450454712,62.8465538024902,4.1686577796936,60.2984199523926,2.86160159111023,3,0.400000005960464,2434.080078125,6.5189266204834,1588,5.24915361404419,0.333333343267441,0,0.705784499645233,5,0.117851130664349,1818.70434570312,0,0,0.260110020637512,2943.72680664062,5.75488758087158,16.1888523101807,0.142258897423744,0,4,0,0,9.27935314178467 -InChI%3D1S%2FC8H11N3%2Fc1-11%282%2910-9-8-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,2.37220549583435,27.9599990844727,0,0,1.09527039527893,0.61237245798111,10,0.635743260383606,0,518.685913085938,0,0,317.494873046875,0.413724303245544,0,0.274535596370697,0.127752721309662,0,0,0,0.721687853336334,0,0.0571946054697037,0,0,0.760310351848602,0,0,0.953232765197754,1,0,0,0.208842352032661,2,0.0320750139653683,0.172654092311859,0,0.0143443830311298,120,9.09090900421143,0,0,0.178267031908035,0.5,0,0,0,4.79289960861206,0,0,3.78698229789734,0,0,0,0,0,0.102062076330185,2,0,0,0,0,6,0,0,0,8.10444831848145,5.2876935005188,0,1.41421353816986,465.837310791016,0,4.47523307800293,12.079963684082,0.75,6.08364343643188,1.73832869529724,0,2.87701010704041,0,12.2185316085815,3.04182171821594,0.5,2.04485034942627,14.1909141540527,1,1.65869188308716,11.1632966995239,0.739859580993652,7.83092641830444,0.421097666025162,0,0.428571432828903,374.029998779297,0,174,0,0,0,0.0721687823534012,0,0,495.442016601562,1,0,0,597.084777832031,4.45943164825439,6.72839212417603,0,0,0,5,0,3.42871761322021 -InChI%3D1S%2FC2H3N3O%2Fc1-5%282-3%294-6%2Fh1H3,0.705256462097168,56.4599990844727,0,0,0.267195850610733,0.288675129413605,4,0.0182574186474085,0,106.515022277832,0,0,9.7847318649292,0,0,0.100000001490116,0,0,0,0,0.577350258827209,0,0,0,0,0.288675129413605,0,0,0,1,1,0,0.085546188056469,1,0,0.0182574186474085,0.333333343267441,0,29,6,0,0,0,0,0,0,0,3.20000004768372,0,0,3,0,0,0,0,0.5,0,1,0,0,0,0,0,0,0,0,4.99156379699707,2.80806040763855,0,1,58.087703704834,0,1.92166829109192,7.85443305969238,1,0,0.5,1,1.39384686946869,0,6.41200971603394,0,0,0.288675129413605,6.24582433700562,0,0,5.19035720825195,0,1.55346596240997,0,0,0.5,34.0400009155273,0,31,0,0,0,0,0,0,115.448028564453,0,0,0,98.6348648071289,3.58496260643005,3.24988913536072,0,0,0,0,0,1.27700138092041 -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%2C1-3H3,5.19296216964722,72.7200012207031,1.08274495601654,3,2.48441076278687,2.36539793014526,22,1.46005833148956,0.353553384542465,1071.47607421875,1,0,1005.865234375,0.999377191066742,0,1.60412395000458,0.522112369537354,0.25,0.235702261328697,0.57235711812973,2.79600358009338,0,0.244164258241653,0.0567813441157341,0,3.27134704589844,0,0,4.18043899536133,0,0,0,1.21754837036133,0,0.0240562614053488,1.20295643806458,0,0.0416575223207474,238,15.0588235855103,0,0,1.21035265922546,1.5,0,0,0,6.25,0,0,5.01760005950928,0,0,0,0,0,0.0680413842201233,3,0,0,1,5,5,0,3,0,13.0520420074463,7.83151721954346,3,0,1259.94689941406,0,7.7953634262085,19.6833953857422,0.800000011920929,3.61939930915833,2.62886881828308,0,5.0818305015564,0,18.3286457061768,10.3251247406006,2.07432460784912,3.43394470214844,26.3252010345459,3,2.80642437934875,25.0442943572998,1.71861755847931,21.0993919372559,0.870686531066895,1,0.444444447755814,1172.0400390625,2.94168281555176,560,0.844213604927063,0,0,0.155437618494034,2,0,964.824157714844,0,0,0,1407.26867675781,5.08746290206909,10.5652551651001,0,0,0,3,0,5.69009733200073 -InChI%3D1S%2FC6H12N2O%2Fc1-6-4-2-3-5-8%286%297-9%2Fh6H%2C2-5H2%2C1H3,2.58952522277832,32.6699981689453,0,0,1.87278091907501,0.402368932962418,10,1.20425724983215,0,430.057098388672,0,0,145.331512451172,0.766185581684113,0,0.264223843812943,0.223913550376892,0,0.117851130664349,0,1.06903564929962,0,0.0524377413094044,0.0577350258827209,0,1.40829122066498,NA,0,1.30473780632019,1,0,0,0.570301592350006,1,0.0645497217774391,0.625612914562225,0,0.0934172347187996,67,7.11111116409302,0,0,0.617442071437836,0,0,0,0,3.23966932296753,0,0,1.70414197444916,0,0,0,NA,0,0.0833333358168602,1,0,NA,0,2,4,NA,0,0,6.69023466110229,4.3425350189209,0,1,402.396820068359,0,3.43006896972656,10.4944448471069,0.666666686534882,3.96540641784668,1.3731781244278,1,2.81349611282349,NA,10.2458248138428,2.14913988113403,1,1.99955224990845,12.3843927383423,0,1.20977282524109,11.3289251327515,0.469913214445114,6.16246128082275,0.176776692271233,1,0.400000005960464,369.029998779297,0,86,0,0,0,0.142258897423744,4,0,398.915283203125,0,0,0,518.270385742188,4.16992521286011,5.7084527015686,0,NA,0,0,0,3.44259929656982 -InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,1.18882751464844,32.5900001525879,0,0,0.682377934455872,0.288675129413605,4,0.0707106813788414,0,168.299468994141,0,0,19.2929401397705,0,0,0.15811388194561,0,0,0,0,0.577350258827209,0,0,0,0,0.288675129413605,0,0,0,0,0,1,0.228824555873871,1,0,0.0707106813788414,0,0,29,6,0,0,0,0.333333343267441,0,0,0,3.20000004768372,0,0,3,0,0,0,0,0,0,2,0,0,0,2,1,0,0,0,4.99156379699707,2.80806040763855,1,0,99.636474609375,0,1.92166829109192,7.13445711135864,1,0,1.41421353816986,0,1.39384686946869,0,5.719651222229,1,1.41421353816986,0.288675129413605,5.66446256637573,0,0,4.8303689956665,0,1.33209192752838,0,0,0.5,166.020004272461,0,31,0,0,0,0,1,0,184.655426025391,0,0,0,157.388046264648,3.58496260643005,4.10153388977051,0,0,1,0,0,1.98426699638367 -InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,4.28698444366455,52.0400009155273,0,0,2.98888921737671,1.27614235877991,24,1.7744802236557,0,1333.83264160156,0,0,1185.3466796875,1.23432004451752,0,0.660660147666931,0.65843939781189,0,0.416666656732559,0,3.11453151702881,0,0.351151168346405,0.136886715888977,0,3.48781371116638,0,0,4.9586329460144,0,0,0,1.29506874084473,0,0.0481125228106976,1.27869057655334,0,0.106388509273529,230,12.4567470550537,0,0,1.53364551067352,0,0,0,2,5.10416650772095,0,0,2.83111119270325,0,0,0,2,0,0.136082768440247,0,0,0,0,0,10,0,2,0,11.7067422866821,7.57538747787476,0,0,1717.30029296875,0,7.05539989471436,32.1454849243164,0.800000011920929,5.46963167190552,0,0,5.94414329528809,0,21.2358455657959,15.0080585479736,0,4.03467750549316,32.4716911315918,6,3.39886808395386,37.3562355041504,2.18593811988831,24.1393203735352,1.32471287250519,0,0.444444447755814,489.040008544922,5.26933193206787,440,0,0,0,0.350732952356339,0,0,1160.93017578125,0,0.111111111938953,0,1811.68762207031,5,9.88658905029297,0,0,0,6,0,5.43731164932251 -InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,0.858777821063995,9.22999954223633,0,0,0.462910056114197,0,2,0.262445330619812,0,131.628326416016,0,0,22.8639373779297,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,24,5,0,0,0,0,0,0,0,4,0,0,4,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,4.12132024765015,2.41421365737915,0,0,58.8737564086914,0,1.35355341434479,21.1999759674072,1,0.5,0,0,0.70710676908493,0,8.56765842437744,0,0,0.353553384542465,8.86397171020508,0,0,5.90347480773926,0,8.71275329589844,0,0,0.5,44.0299987792969,0,20,0,0,0,0,2,0,156.442977905273,0,0,0,94.4086608886719,3.32192802429199,4.09024858474731,0,0,0,0,0,2.18091773986816 -InChI%3D1S%2FC14H12N4O3S%2Fc19-8-7-15-13-9-3-1-2-4-10%289%2916-14%2817-13%2911-5-6-12%2822-11%2918%2820%2921%2Fh1-6%2C19H%2C7-8H2%2C%28H%2C15%2C16%2C17%29,5.74812269210815,130.710006713867,0,0,4.31183767318726,1.30274939537048,33,3.07579255104065,0,1928.32922363281,2,0,2369.89916992188,2.05729293823242,0,0.671913862228394,1.29907333850861,0,0.386082768440247,0.481411129236221,3.23417472839355,1,0.790381729602814,0.114354111254215,0,4.8136682510376,0,0,6.75077867507935,0,0,0,1.47375512123108,1,0.150389090180397,1.90825271606445,0,0.188246607780457,397,16.84375,0,0,2.14883351325989,0,0,1,0,7.71349859237671,0,0,3.92561984062195,0,0.117851130664349,0,0,0,0.274971663951874,0,0,1,0,4,8,0,1,0,15.5267333984375,10.6858720779419,1,0.536342144012451,2625.38354492188,0,9.41941261291504,31.89111328125,0.833333313465118,7.03273344039917,0,2,7.83605909347534,0,29.9418907165527,13.9972095489502,0,6.46786022186279,43.9430236816406,4,5.29105520248413,45.7177848815918,3.94917178153992,38.3542404174805,2.80592155456543,1,0.454545468091965,982.080017089844,6.07259321212769,1059,0,0,0,0.528555750846863,2,0,1619.43774414062,1.19055080413818,0,0,2709.48608398438,5.45943164825439,12.338547706604,0.102062076330185,0,1,6,0,7.52362155914307 -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%29,4.42028713226318,155.410003662109,0,0,2.9263744354248,1.32572078704834,32,1.83934283256531,0,1103.50927734375,0,0,1299.62817382812,1.07265913486481,0,0.53071403503418,0.500965774059296,0,0.499979764223099,2.74945116043091,3.65507459640503,0,0.243076831102371,0.0991452634334564,1.62648916244507,5.42832183837891,0,0,7.41556262969971,1,0,0,1.07959830760956,2,0.0261891391128302,1.29679822921753,0,0.0653670728206635,325,18.0499992370605,0,0,1.42665159702301,0,0,0,0,8.44444465637207,0,0,4.4963264465332,0,0,1,1,0,0.0453609228134155,0,0,0,0,4,4,0,0,0,15.2840929031372,9.45512580871582,5,1.41421353816986,1562.07922363281,0,7.93339157104492,34.2140007019043,0.833333313465118,0.721124768257141,0,1,6.81060647964478,0,25.8545761108398,4.38449954986572,0,5.07336950302124,35.5663452148438,0,3.54913663864136,43.9893760681152,1.90129578113556,42.746940612793,1.19747889041901,5,0.454545468091965,916.109985351562,7.27411651611328,830,0,0,0,0.200232788920403,3,0,974.084228515625,0.333333343267441,0,0,1464.90405273438,5.32192802429199,11.0361700057983,0,0,1,0,0,6.2334156036377 -InChI%3D1S%2FC4H9N5O3%2Fc1-2-3-8%287-10%294%285%296-9%2811%2912%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C6%29,1.92231166362762,114.370002746582,0,0,0.989272713661194,0.810617208480835,13,0.549440860748291,0,417.653106689453,1,0,357.695343017578,0.233881875872612,1,0.163880184292793,0.0528659746050835,0,0.117851130664349,0.721124768257141,1.2741539478302,1,0.020412415266037,0.0176776703447104,0,1.91036438941956,NA,0,1.83604872226715,1,0,0,0.257740557193756,1,0,0.270169079303741,0.816496610641479,0,116,12,0,0,0.210943922400475,0,0,0,0,6.50887584686279,0,0,5.32544374465942,0,0,0,0,0.816496610641479,0,1,0,0,0,2,1,0,0,0,9.56047821044922,5.61259078979492,0,2.37841415405273,444.263092041016,0.333333343267441,4.56383609771729,16.123348236084,0.75,1,1.41421353816986,3,2.83177065849304,0,14.0451154708862,0.816496610641479,0.25,2.19782185554504,17.179573059082,0,1.03780853748322,16.4330615997314,0.396574229001999,17.6776180267334,0.136082768440247,0,0.428571432828903,268.079986572266,0,217,0,0,0,0,2,0,402.640899658203,0.333333343267441,0,0,473.449920654297,4.58496236801147,6.48059940338135,0,0,1,0,0,3.21827077865601 -InChI%3D1S%2FC2H3Cl2F%2Fc1-2%283%2C4%295%2Fh1H3,2.3943042755127,0,0,1,0,2,0,0,0.5,164.597854614258,0,0,0,0,0,1.31440567970276,0,0.242977157235146,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12,5,0,0,0,0,0,0,0,1,0,0,NA,0,0,0,2,0,0,1,0,0,1,2,0,0,0,0,4.5,2,0,0,0,0,3,21.9275512695312,1,0,0,0,0,1,8.48526000976562,0,0,0,25.5360412597656,0,0,0,0,0,0,0,0.5,29.0300006866455,0,16,0,0,0,0,0,0,174.607330322266,0,0,0,171.307083129883,3.32192802429199,4.14575147628784,0,0,0,0,0,1.82287561893463 -InChI%3D1S%2FC16H12ClNO2%2Fc1-2-16%2820-15%2818%2919%2C12-6-4-3-5-7-12%2913-8-10-14%2817%2911-9-13%2Fh1%2C3-11H%2C%28H2%2C18%2C19%29,4.54209280014038,53.310001373291,4.25141477584839,0.5,3.13607048988342,1.50997591018677,32,2.10910487174988,0.0833333358168602,1596.19555664062,0,0.0833333358168602,2208.69775390625,1.41550195217133,1,0.616885542869568,0.714063823223114,0.0255155190825462,0.380039840936661,0,3.31168484687805,0,0.390917837619781,0.109708048403263,0.5,5.94178485870361,0,0.0170103460550308,8.12590408325195,0,0,0,1.21979415416718,0,0.0598527938127518,1.64333522319794,0,0.0614234358072281,284,16.3718814849854,0,0,1.78433132171631,0,0,0,0,7.31985712051392,0,0,3.81440448760986,0,0,1,1,0,0.185395404696465,0,0,0,1,0,10,0,3,0,14.5875759124756,9.58135223388672,1,0,2405.55786132812,0,8.47641754150391,29.6216793060303,0.800000011920929,13.8074445724487,2.52216148376465,0,6.69366836547852,0,24.1141986846924,13.2383785247803,1.0433896780014,5.66093254089355,35.7811508178711,3,4.58608055114746,38.0622100830078,2.56053900718689,38.7749366760254,1.71453738212585,0,0.444444447755814,709.039978027344,1.75078201293945,747,2.37841415405273,0,0,0.176031038165092,0,0,1367.17810058594,0,0,0,2233.810546875,5.32192802429199,11.2628583908081,0,0,1,9,0,6.21952772140503 -InChI%3D1S%2FC2HCl2F3%2Fc3-1%284%292%285%2C6%297%2Fh1H,1.93857371807098,0,0,0,0.742307484149933,1.65470051765442,6,0,0.288675129413605,184.513885498047,0,0.288675129413605,0,0,0,0.521869122982025,0,0.0155869917944074,0.866025388240814,0,2.5980761051178,0,0,0.159065887331963,0,0.577350258827209,0,0.0200404189527035,0,0,0,0,0.70141464471817,0,0,0.0353479757905006,0,0,29,7,0,0,0,0,0,0,0,1.85185182094574,0,0,2.66666674613953,0,0,0,2,0,0,0,0,0,1,2,0,0,0,0,6.07735013961792,2.94337558746338,0,0,114.595428466797,0,3.52072596549988,26.9316387176514,0.5,0,0,0,1.73205077648163,3,11.6488304138184,0,0,0,26.8677158355713,0,0,28.0140857696533,0,0,0,1,0.333333343267441,7.05000019073486,0,42,1,0,0,0,0,0,186.186630249023,0,0,0,207.008987426758,3.80735492706299,4.47903060913086,0,0,0,0,0,2.16492915153503 -InChI%3D1S%2FC2H2F4%2Fc3-1-2%284%2C5%296%2Fh1H2,0.748808205127716,0,1,0,0.151522874832153,1.56066012382507,3,0,0.353553384542465,48.1998252868652,0,0,0,0,0,0.178520336747169,0,0.0190900880843401,0,0,1.06066012382507,0,0,0,0,0.353553384542465,0,0,0,0,0,0,0.0572702661156654,0,0,0.00721537554636598,0,0,24,6,0,0,0,0,0,0,0,1.63265311717987,0,0,5.33333349227905,0,0,0,0,0,0,0,0,0,1,2,0,0,0,0,5.207106590271,2.56066012382507,0,0,18.4236164093018,0,2.91421365737915,12.0081768035889,0.5,0,0,0,1.06066012382507,4,7.32714033126831,0,0,0,13.83327293396,0,0,7.50613260269165,0,0,0,0,0.333333343267441,19.0400009155273,0,28,0,0,0,0,1,0,50.2172050476074,0,0,0,53.7982864379883,3.58496260643005,2.71896457672119,0,0,0,0,0,1.1877613067627 -InChI%3D1S%2FC12H14N2O%2Fc1-9-8-12%282%2C3%2914%2813-15%2911-7-5-4-6-10%289%2911%2Fh4-8H%2C1-3H3,4.39161586761475,NA,1.67081260681152,2.0800838470459,2.75434899330139,1.67619574069977,26,2.12017226219177,0.20412415266037,1241.07421875,0,0.0833333358168602,1313.25146484375,1.24250483512878,0,1.10153687000275,0.698824942111969,0.129099443554878,0.484410911798477,0,3.28246593475342,0,0.300667107105255,0.182469353079796,0,6.07522583007812,0,0.0288675129413605,8.21102619171143,1,0,1,1.55802476406097,1,0.0439152084290981,2.36946034431458,0,0.100574560463428,152,11.484375,1,0,2.73772287368774,0.944940805435181,0,0,0,4.10763883590698,0,0,1.96875,0,0,0,0,0,0.122617043554783,3,1,0,1,3,5,0,2,0,11.0520420074463,7.05967855453491,0,1,1816.60241699219,0,6.79689693450928,16.4944458007812,1,4.50879764556885,3.86175179481506,1,5.41425704956055,0,17.2458248138428,7.18623638153076,3.32610726356506,4.96176481246948,25.7167625427246,2,3.45436930656433,27.9936656951904,2.29371356964111,25.4913864135742,1.22197389602661,0,0.5,690.030029296875,2.38110160827637,318,1.31037068367004,0,0,0.297409504652023,0,0,1044.25732421875,0,0,0,1823.44653320312,4.90689039230347,9.18942642211914,0,0,1,4,0,4.98448848724365 -InChI%3D1S%2FC6H13NO2S%2Fc1-2-10-4-3-5%287%296%288%299%2Fh5H%2C2-4%2C7H2%2C1H3%2C%28H%2C8%2C9%29,3.32417607307434,88.620002746582,0,0,2.02714014053345,0.569035589694977,9,1.18738877773285,0,495.255218505859,0,0,297.954071044922,0.670563280582428,0,0.170555755496025,0.376270294189453,0,0.235702261328697,0.5,1.20710682868958,0,0.106932736933231,0.0215165745466948,0,0.617851138114929,0,0,0.603553414344788,0,0,0,0.251847326755524,0,0,0.199702873826027,0,0,98,10,0,0,0.206968367099762,0,0,1,1,5.76000022888184,0,0,5.53086423873901,0,0,0,0,0,0,1,0,0,0,3,2,1,0,0,7.98312759399414,4.680739402771,1,0,425.739562988281,0,3.71708273887634,18.036678314209,0.75,1.65096366405487,1.31037068367004,1,2.40109062194824,0,13.169939994812,2.40685200691223,0.365148365497589,1.0496461391449,15.1105937957764,0,0.607710719108582,12.6070861816406,0.394337564706802,10.4474334716797,0.16666667163372,1,0.428571432828903,394.040008544922,1,143,0,0,0,0,3,0,506.337524414062,0,0,0,499.298583984375,4.32192802429199,6.85622787475586,0,0,1,0,0,4.39714527130127 -InChI%3D1S%2FC7H8N2O%2Fc1-9%288-10%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,1.94080567359924,32.6699981689453,0,0,1.25233697891235,0.402368932962418,11,0.690872430801392,0,473.59814453125,0,0,245.802047729492,0.393913358449936,0,0.174535602331161,0.116314873099327,0,0.117851130664349,0,1.08925569057465,0,0.050590954720974,0.0333333350718021,0,1.33925569057465,0,0,1.37377345561981,1,0,0,0.350230097770691,1,0.0320750139653683,0.326507300138474,0,0.0143443830311298,90,8.10000038146973,0,0,0.262808501720428,0,0,0,0,4,0,0,2.28571438789368,0,0,0,0,0,0.102062076330185,1,0,0,0,0,6,0,0,0,7.39734125137329,4.8425350189209,0,1,463.092803955078,0,3.78362226486206,11.4944448471069,1,6.08364343643188,1.34123075008392,1,3.09851837158203,0,11.2458248138428,3.04182171821594,0.5,2.03653573989868,13.218207359314,1,1.41711032390594,12.3289251327515,0.569035589694977,8.16273975372314,0.319035589694977,0,0.5,234.029998779297,0,121,0,0,0,0.0589255653321743,0,0,439.830200195312,0,0,0,565.819396972656,4.32192802429199,5.6894268989563,0,0,0,5,0,2.9640781879425 -InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,3.85714292526245,0,0,0,0,2,0,0,0.5,288.931091308594,0,0,0,0,0,2.91572594642639,0,0.826530635356903,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12,5,0,0,0,0,0,0,0,1,0,0,NA,0,0,0,4,0,0,0,0,0,1,0,0,0,0,0,4.5,2,0,0,0,0,3,35.8510131835938,1,0,0,0,0,0,11.8069496154785,0,0,0,52.2765197753906,0,0,0,0,0,0,0,0.5,4.03999996185303,0,16,0,0,0,0,0,0,300.538757324219,0,0,0,287.442962646484,3.32192802429199,5.03557348251343,0,0,0,0,0,2.26778674125671 -InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,4.28472709655762,38.689998626709,0,0,1.93882322311401,0.70412415266037,10,1.18412029743195,0,689.927185058594,0,0,391.256774902344,0.802286446094513,0,1.01856088638306,0.429510623216629,0,0.16666667163372,0,1.4851268529892,0,0.0621117502450943,0.140859037637711,0.577350258827209,1.58329737186432,0,0,1.59039437770844,0,0,0,1.12669742107391,0,0.050458237528801,0.96075040102005,0,0.108646027743816,89,8.10000038146973,0,0,1.11569237709045,0,0,0,0,3.40828394889832,0,0,1.99111115932465,0,0.117851130664349,2,0,0,0.151374712586403,1,0,0,0,4,2,0,0,0.5,7.56047773361206,4.73638200759888,1,0,590.442687988281,0,4.09142303466797,122.962066650391,1,0.5,0.447213590145111,0,3.10194778442383,0,21.2263793945312,2.94168281555176,1.5,2.08992266654968,34.8988609313965,0,1.28006839752197,38.2523918151855,0.835406422615051,27.2384014129639,0.136082768440247,3,0.5,351.040008544922,1.65096366405487,121,0,0,0,0.267528623342514,2,0,649.232971191406,0,0,0,836.4453125,4.32192802429199,7.94543743133545,0.039283711463213,0,0,0,0,4.50303983688354 -InChI%3D1S%2FC6H10N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh3-4H2%2C1-2H3,2.30835723876953,66.8099975585938,0,0,0.925825417041779,1.0206207036972,10,0.627686977386475,0,388.2646484375,0,0,324.009460449219,0.238752201199532,0,0.38867512345314,0.110862195491791,0,0,0.56462162733078,0.9112309217453,0,0,0,0,1.44181478023529,NA,0,1.50505578517914,1,0,2,0.269924283027649,1,0,0.355671763420105,0,0,92,11,0,0,0.237942516803741,0.16666667163372,0,0,0,5.625,0,0,6.40000009536743,0,0,0,0,0,0,2,0,0,0,4,0,0,0,0,8.85337162017822,5.05774927139282,0,1,357.978179931641,0,4.533371925354,14.0433835983276,1,0.5,1.41421353816986,3,2.18682599067688,0,11.910008430481,2.30940103530884,1.78885436058044,1.76289176940918,14.5465745925903,0,1.05156683921814,12.4358568191528,0.38490018248558,13.7676706314087,0,0,0.5,290.049987792969,0.25,172,0,0,0,0,2,0,380.457885742188,0,0,0,439.376892089844,4.45943164825439,6.53338575363159,0,0,2,0,0,3.13038468360901 -InChI%3D1S%2FC5H10N2O3%2Fc1-7%286-10%294-2-3-5%288%299%2Fh2-4H2%2C1H3%2C%28H%2C8%2C9%29,1.96019756793976,69.9700012207031,0,0,1.01174747943878,0.696923434734344,8,0.499932050704956,0,309.374664306641,0,0,182.89128112793,0.210909992456436,0,0.205971077084541,0.112309105694294,0,0,0.650697648525238,0.781474411487579,0,0.0123475287109613,0,0,0.55258584022522,NA,0,0.34552201628685,1,0,0,0.203378573060036,1,0,0.143810361623764,0,0,98,10,0,0,0.0786566063761711,0,0,1,0,5.76000022888184,0,0,7,0,0,0,0,0,0,1,0,0,0,1,2,0,0,0,7.98312759399414,4.66390228271484,1,1,250.010055541992,0,3.83817052841187,13.0433835983276,0.75,2.38110160827637,1.04004192352295,2,2.17532134056091,0,10.910008430481,1.65096366405487,0.200000002980232,1.07868528366089,12.4906749725342,0,0.581224262714386,9.66073799133301,0.485702246427536,7.32864665985107,0.16666667163372,0,0.428571432828903,271.049987792969,0,146,0,0,0,0,3,0,313.257110595703,0,0,0,320.277740478516,4.32192802429199,5.77945756912231,0,0,1,0,0,2.92729997634888 -InChI%3D1S%2FC5H12N2O4%2Fc8-2-1-7%286-11%293-5%2810%294-9%2Fh5%2C8-10H%2C1-4H2,2.05428457260132,93.3600006103516,0,0,1.10583126544952,0.492799282073975,11,0.581884324550629,0,375.336242675781,0,0,290.172515869141,0.269578874111176,0,0.229099437594414,0.0865333676338196,0,0,1.16253924369812,0.921654641628265,0,0.0129099441692233,0,0,1.09341299533844,NA,0,1.17466759681702,1,0,0,0.284740597009659,1,0,0.283994674682617,0,0,105,11,0,0,0.211227580904961,0,0,0,0,6.69421482086182,0,0,5.28925609588623,0,0,0,0,0,0,0,0,0,0,4,1,0,0,0,8.69023418426514,5.23991203308105,3,1,362.278961181641,0,3.8120710849762,14.8178520202637,0.75,2.40685200691223,0,1,2.70689940452576,0,12.2421007156372,2.14913988113403,0,1.63259243965149,13.5465745925903,0,1.04337978363037,14.3762331008911,0.402368932962418,13.1549510955811,0.0833333358168602,1,0.428571432828903,374.059997558594,0,176,0,0,0,0,4,0,366.863006591797,0,0,0,406.310699462891,4.45943164825439,6.05009365081787,0,0,0,0,0,3.22218060493469 -InChI%3D1S%2FC9H11N3O2%2Fc13-10-12-6-2-4-9%2812%298-3-1-5-11%2814%297-8%2Fh1%2C3%2C5%2C7%2C9H%2C2%2C4%2C6H2,3.39992547035217,55.7299995422363,0,0,2.51217174530029,0.75809121131897,18,1.85703814029694,0,847.509460449219,0,0,752.163208007812,1.00133526325226,0,0.330019861459732,0.519241631031036,0,0.136082768440247,0.142857149243355,1.77866232395172,0,0.266222029924393,0.0592965446412563,0,2.972580909729,0,0,3.55309414863586,1,0,0,0.740190446376801,1,0.111313574016094,1.0788791179657,0,0.114271104335785,163,10.5155553817749,0,0,1.01423323154449,0,0,0,0,4.67999982833862,0,0,2.34319519996643,0,0.117851130664349,0,0,0,0.234708055853844,0,0,0,0,3,5,0,1,0,9.96625518798828,6.80886173248291,0,0.894427180290222,946.937438964844,0.25,5.79494333267212,16.6289024353027,0.75,7.57547664642334,0,2,4.82470417022705,0,17.1316604614258,6.88320255279541,0,4.06289482116699,22.3809471130371,1,2.78025531768799,20.4916648864746,1.69196915626526,18.685188293457,0.997730374336243,1,0.428571432828903,494.049987792969,1,295,0,0,0,0.359116762876511,3,0,730.971984863281,0,0,0,1136.900390625,4.80735492706299,7.66620922088623,0.0912870913743973,0,0,4,0,4.59691333770752 -InChI%3D1S%2FC12H4Cl4O2%2Fc13-5-1-9-10%282-6%285%2914%2918-12-4-8%2816%297%2815%293-11%2812%2917-9%2Fh1-4H,5.25902843475342,18.4599990844727,0,0,3.85741233825684,1.60947573184967,31,2.19124722480774,0,1614.326171875,0,0,1653.79333496094,1.61290204524994,0,0.890355944633484,0.932097136974335,0,0.5,0,3.86641621589661,0,0.555804252624512,0.242063492536545,0,4.97002696990967,0,0,8.09933853149414,0,0,0,1.91560888290405,0,0.0520833320915699,1.77332270145416,0,0.152568072080612,280,13.0050001144409,0,0,2.30344223976135,0,0,0,0,4.83555555343628,0,0,2.40000009536743,0,0,2,4,0,0.16666667163372,0,0,0,0,0,12,0,0,0.333333343267441,12.861442565918,8.54171371459961,0,0,2298.24780273438,0,8.36366748809814,50.3999519348145,0.800000011920929,1.53261888027191,0,0,7.18527793884277,0,29.1353168487549,12.8930206298828,0,5.54163694381714,48.2706336975098,8,5.05364370346069,65.4706115722656,3.56174755096436,42.8632583618164,2.5759220123291,0,0.444444447755814,270.059997558594,9.51926708221436,571,0,0,0,0.536491930484772,0,0,1362.29150390625,0,0,0,2323.45483398438,5.16992521286011,11.6614713668823,0,0,0,4,0,6.39368438720703 -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%2C1-3H3,4.92944240570068,72.7200012207031,0.924789667129517,3,2.13538026809692,2.54037928581238,19,1.3311356306076,0.353553384542465,968.876831054688,1,0,902.403442382812,0.871973037719727,0,1.58658337593079,0.422810584306717,0.25,0.117851130664349,0.646330416202545,2.393634557724,0,0.192486673593521,0.0304290316998959,0,3.18009090423584,0,0,4.27657032012939,0,0,0,1.03775370121002,0,0.0240562614053488,1.07863473892212,0,0.0354054644703865,204,14.0625,0,0,1.0631959438324,1.5,0,0,0,5.55765581130981,0,0,5.26446294784546,0,0,0,0,0,0.0680413842201233,3,0,0,1,4,6,0,2,0,12.3449354171753,7.27667570114136,3,0,1073.10681152344,0,7.75414896011353,18.6833953857422,1,2.24957680702209,2.21336388587952,0,4.36939191818237,0,17.3286457061768,8.81719398498535,2.14474034309387,3.37021446228027,25.6572933197021,3,2.63435459136963,21.7122039794922,1.40165019035339,20.4314842224121,0.699635088443756,1,0.5,985.039978027344,2.94168281555176,468,0.877382695674896,0,0,0.175366476178169,1,0,876.05859375,0,0,0,1268.1484375,5,9.8581485748291,0,0,0,3,0,5.23794031143188 -InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,1.55571103096008,63.189998626709,0,0,0.956023514270782,0.288675129413605,2,0.597213566303253,0,315.960357666016,1,0,0,0.150000005960464,0,0.150000005960464,0,0,0,0,0.40824830532074,0,0,0,0,0.433012694120407,0,0,0,0,0,0,0.212132036685944,1,0.0750000029802322,0.224999994039536,0,0,29,4.16666650772095,0,0,0,0,0,0,0,1.63265311717987,0,0,0.979591846466064,0,0.144337564706802,0,0,0,0.144337564706802,0,0,0,0,2,0,0,0,0,4.40577745437622,2.8938467502594,0,0,90.0037307739258,0,2.38962864875793,12.847728729248,0.5,1,0,0,1.64384686946869,0,8.33452606201172,1,0,1.12993609905243,11.9192867279053,0,0.288675129413605,5.33957052230835,0,0,0,0,0.333333343267441,114.029998779297,0,26,0,0,0,0,2,0,306.804779052734,0.5,0,0,352.726928710938,3.58496260643005,4.20306777954102,0.0559016987681389,0,1,0,0,2.31420826911926 -InChI%3D1S%2FC14H7Br2NO2%2Fc15-8-5-9%2816%2912%2817%2911-10%288%2913%2818%296-3-1-2-4-7%286%2914%2811%2919%2Fh1-5H%2C17H2,5.91639375686646,60.1599998474121,0,0,4.4208607673645,1.54314255714417,38,3.58255457878113,0,2103.46752929688,0,0,2836.1240234375,2.28682661056519,0,1.01051509380341,1.42971575260162,0,0.656827688217163,0.200000002980232,4.3491005897522,0,0.776680588722229,0.262178868055344,0,7.69994640350342,2,0,12.7544097900391,0,0,2,2.17456483840942,0,0.0614449754357338,3.44091868400574,0,0.17352993786335,250,13.9591836929321,0,0,4.74156284332275,0,0,0,1,5.080078125,0,0,2.08601188659668,0,0,0,0,0,0.16573129594326,0,0,0,0,0,8,0,4,0,13.7316865921021,9.01974487304688,0,0,3470.5986328125,0,8.53448677062988,107.425109863281,1,3.81983685493469,0,2,7.78956651687622,0,33.1357192993164,14.0497217178345,0,6.83024263381958,56.2714385986328,7,5.66599321365356,76.1769180297852,3.65047097206116,118.756385803223,2.53844237327576,0,0.5,442.049987792969,17.2629127502441,592,0,0,0,0.453905135393143,0,0,1727.15197753906,0,0,0,3153.36572265625,5.24792766571045,12.7085199356079,0,0,2,5,0,7.06558513641357 -InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,1.73200392723083,0,0,0,0.985086858272552,0.288675129413605,5,0.560145676136017,0,351.276214599609,0,0,38.188850402832,0.31843826174736,0,0.188982233405113,0.0727392956614494,0,0,0,0.40824830532074,NA,0,0,0,0.433012694120407,NA,0,0.40824830532074,NA,NA,0,0.218217894434929,NA,0.0320750139653683,0.188982233405113,0,0.0363696478307247,45,5.14285707473755,0,NA,0.145478591322899,0,0,0,0,2.34375,NA,0,1.5,0,0,NA,NA,0,0.102062076330185,0,0,NA,0,0,6,NA,0,0,5.11288404464722,3.3938467502594,NA,0,229.686569213867,0,2.74318218231201,14.7127532958984,0.333333343267441,6.08364343643188,0,NA,1.89384686946869,NA,8.95173740386963,3.04182171821594,0,1.30671286582947,11.9034748077393,1,0.901047587394714,8.90347480773926,0.20412415266037,2.95173740386963,0,0,0.25,102.01000213623,0,42,0,0,NA,0.102062076330185,0,0,338.915740966797,0,0,0,386.591156005859,3.80735492706299,4.5206446647644,0,NA,0,5,NA,2.4776303768158 -InChI%3D1S%2FC37H36N2O6S2%2Fc1-3-38%2826-28-10-8-14-35%2824-28%2946%2840%2C41%2942%2933-20-16-31%2817-21-33%2937%2830-12-6-5-7-13-30%2932-18-22-34%2823-19-32%2939%284-2%2927-29-11-9-15-36%2825-29%2947%2843%2C44%2945%2Fh5-25H%2C3-4%2C26-27H2%2C1-2H3%2C%28H-%2C40%2C41%2C42%2C43%2C44%2C45%29%2Fp%2B1,13.4452695846558,131.75,0,0,9.70031642913818,4.70675182342529,77,6.79766273498535,0.577350258827209,4692.3125,0,0.288675129413605,6748.62548828125,4.81918144226074,0,1.90860903263092,2.80294179916382,0.0646305605769157,1.19935870170593,1.77920365333557,8.14224433898926,0,2.00477194786072,0.312407404184341,0,11.6013278961182,0,0.0215435195714235,15.7033853530884,1,0,5,3.61460542678833,0,0.143186122179031,4.63201332092285,0,0.163336232304573,1697,38.2360649108887,4,0,5.31923675537109,0.0714285746216774,0,0,0,17.4798278808594,0,0,10.5217390060425,0,0,0,0,0,0.435395419597626,2,2,0,0,6,20,0,4,0,33.6058731079102,22.4561901092529,2,0,6982.77587890625,0.100000001490116,21.3243808746338,64.6222991943359,1,0,6.60746908187866,4,16.5851783752441,0,70.6750793457031,45.8561210632324,2.71137595176697,13.5008201599121,87.6479873657227,7,11.3291578292847,88.9937286376953,7.20896577835083,88.6613540649414,5.97035789489746,0,0.5,5582.10009765625,8.14331722259521,9514,0,0,0,0.452560126781464,4,0,4017.39208984375,0,0,0,6596.71240234375,6.55458879470825,27.3687438964844,0,2,3,17,0,17.335750579834 -InChI%3D1S%2FC6H10N2O2%2Fc1-3-4-8%287-10%295-6%282%299%2Fh3H%2C1%2C4-5H2%2C2H3,1.91947746276855,49.7400016784668,0,0,0.860496282577515,0.61237245798111,9,0.532797813415527,0,361.171722412109,0,0,270.526062011719,0.200768440961838,0,0.244337573647499,0.0642774477601051,0,0,0.200000002980232,0.702015101909637,0,0,0,0,1.05889523029327,NA,0,1.03240871429443,1,0,2,0.213109582662582,1,0,0.258598446846008,0,0,81,10,1,0,0.165027290582657,0.16666667163372,0,1,0,5.76000022888184,0,0,5.53086423873901,0,0,0,0,0,0,1,0,0,0,3,0,0,0,0,7.98312759399414,4.70190715789795,0,1,325.592193603516,0,3.69249796867371,12.2689142227173,1,1.65096366405487,2.2941734790802,2,2.0790114402771,0,10.5779161453247,1.31037068367004,0.894427180290222,1.56355690956116,11.8823909759521,0,0.891010880470276,10.8823909759521,0.235702261328697,10.8821125030518,0,0,0.5,271.040008544922,0,134,0,0,0,0,2,0,362.443756103516,0,0,0,386.356079101562,4.32192802429199,5.90959453582764,0,0,1,0,0,2.88920378684998 -InChI%3D1S%2FC7H4N2O3S%2Fc10-9%2811%297-2-1-6%2812-7%295-3-13-4-8-5%2Fh1-4H,2.9873628616333,100.089996337891,0,0,2.04299592971802,0.833333313465118,14,1.43887102603912,0,791.564575195312,0,0,632.132629394531,0.649422585964203,0,0.213447719812393,0.391107171773911,0,0.25,0.5,1.93999695777893,1,0.201531767845154,0.0239986199885607,0.666666686534882,2.45438528060913,0,0,2.66758871078491,0,0,0,0.440346926450729,0,0.0778684094548225,0.597615480422974,0,0.0824442580342293,152,9.55102062225342,0,1,0.494655221700668,0,0,0,0,4.02216053009033,1,0,2.08333325386047,0,0.262188702821732,0,0,0,0.219416096806526,0,0,1,0,2,4,0,0,0,9.25914859771729,6.2708568572998,0,0.200000002980232,698.206665039062,0,5.62176561355591,22.1711368560791,0.75,2.14426136016846,0,2,4.52305269241333,0,19.6092414855957,5.8319354057312,0,3.51516914367676,26.2702007293701,3,2.05578207969666,19.2670211791992,1.59731233119965,19.3852005004883,0.848921060562134,0,0.428571432828903,168.059997558594,1.65096366405487,250,0,0,0,0.389442652463913,0,0,692.462463378906,0,0,0,1050.73413085938,4.70043992996216,7.15331792831421,0.125307783484459,0,0,4,0,4.34238147735596 -InChI%3D1S%2FC12H14O4%2Fc1-2-9%2813-5-11-7-15-11%294-10%283-1%2914-6-12-8-16-12%2Fh1-4%2C11-12H%2C5-8H2,4.00755071640015,43.5200004577637,0,0,2.14869022369385,0.816496610641479,17,1.22457730770111,0,814.649597167969,0,0,705.812133789062,0.797466158866882,0,0.371785014867783,0.427195847034454,0,0,0,1.10172760486603,0,0.23789669573307,0,0,1.40824830532074,0,0,1.83155286312103,0,0,0,0.33905890583992,0,0.0758903026580811,0.359042286872864,0,0.0782360136508942,280,11.1111106872559,0,0,0.391287118196487,0,0.577350258827209,0,0,5.10416650772095,0,0.40824830532074,3.76923084259033,0,0,4,0,0,0.25,0,0,0,0,4,8,0,0,1.17598414421082,10.7946825027466,7.89897966384888,0,0,830.741027832031,0,6.94010877609253,19.0978755950928,1,7.43807697296143,0,0,4.67423439025879,0,20.6567363739014,10.8086843490601,0,3.44684481620789,20.6567363739014,2,2.67354035377502,20.5414905548096,1.79911375045776,17.1028366088867,1.19570577144623,2,0.5,784.039978027344,1.53261888027191,509,0,0,0,0.353553384542465,4,0.333333343267441,714.406616210938,0,0,0.235702261328697,889.694152832031,5,8.92552185058594,0,0,0,4,0,5.48871374130249 -InChI%3D1S%2FC5H8%2Fc1-4-5%282%293%2Fh4H%2C1-2H2%2C3H3,1.05047678947449,0,0,0,0.348461717367172,0.40824830532074,2,0,0,163.763259887695,0,0,0,0,0,0.20412415266037,0,0,0,0,0.40824830532074,0,0,0,0,0,0,0,0,0,0,1,0.144337564706802,0,0,0,0,0,19,5,1,0,0,1.14471423625946,0,2,0,2.25,0,0,4,0,0,0,0,0,0,1,1,0,0,1,0,0,0,0,4.28445720672607,2.27005553245544,0,0,59.185001373291,0,1.80209517478943,5,0.5,0,1.88988161087036,0,0.816496610641479,0,4,1,2.38110160827637,0,4,0,0,2,0,0,0,0,0.333333343267441,124,0,18,0,0,0,0,0,0,186.856338500977,0,0,0,144.089981079102,3.32192802429199,3.49156379699707,0,0,1,0,0,1.55047678947449 -InChI%3D1S%2FC10H13N3O2%2Fc1-13%2812-15%297-3-5-10%2814%299-4-2-6-11-8-9%2Fh2%2C4%2C6%2C8H%2C3%2C5%2C7H2%2C1H3,3.23133563995361,62.6300010681152,0,0,2.00845623016357,0.6910440325737,17,1.18130207061768,0,741.606262207031,0,0,599.973999023438,0.678420424461365,0,0.296923458576202,0.331809222698212,0,0.117851130664349,0.142857149243355,1.513019323349,0,0.181962057948112,0.0240562614053488,0,1.67341959476471,0,0,1.74270904064178,1,0,1,0.470425963401794,1,0.0248451996594667,0.456942588090897,0,0.0124225998297334,231,13.0666666030884,0,1,0.395342200994492,0,0,0,0,7.30246925354004,0,0,5.03999996185303,0,0,0,0,0,0.102062076330185,1,0,0,0,3,4,0,1,0,11.0960121154785,7.23638200759888,0,0.755928933620453,791.269775390625,0,5.81969785690308,17.6289024353027,1,7.29830408096313,1.38399720191956,2,4.50788068771362,0,16.9102878570557,6.55071020126343,0.365148365497589,2.93131685256958,20.0485763549805,1,2.04615592956543,19.3252010345459,1.13496792316437,15.0482978820801,0.731604814529419,0,0.5,574.049987792969,1,434,0,0,0,0.0589255653321743,3,0,691.079223632812,0.125,0,0,877.742980957031,4.90689039230347,8.58885860443115,0,0,1,4,0,4.71410799026489 -InChI%3D1S%2FC14H13N3O2S%2Fc1-19-13-7-9%2820%282%2918%293-4-10%2813%2914-16-11-5-6-15-8-12%2811%2917-14%2Fh3-8H%2C1-2H3%2C%28H%2C16%2C17%29,5.00316572189331,84.1800003051758,0,0,3.49203848838806,1.30274939537048,31,2.26754975318909,0,1664.22192382812,0,0,1896.16906738281,1.52882945537567,0,0.631710231304169,0.920777857303619,0,0.386082768440247,0,3.28299021720886,0,0.521492779254913,0.107110127806664,0.200000002980232,4.85782194137573,0,0,6.48925924301147,0,0,0,1.25963521003723,0,0.0869403481483459,1.42705082893372,0,0.112975768744946,336,14.9173555374146,0,3,1.5421336889267,0.16666667163372,0,0,0,6.40582704544067,0,0,3.12244892120361,2,0.0962250456213951,1,0,0,0.343013048171997,2,0,0,0,3,8,0,1,0,14.1125192642212,9.68587207794189,0,0,2253.8486328125,0,8.68543243408203,28.7566547393799,1,4.0464882850647,2.20206022262573,1,7.43196821212769,0,29.5572662353516,12.4941129684448,2.72542452812195,6.147864818573,37.3574066162109,4,4.9868631362915,37.6894989013672,3.53530144691467,34.6864929199219,2.58990573883057,0,0.5,776.059997558594,5.97347211837769,806,0,0,2,0.538794755935669,0,0,1423.94311523438,1.04004192352295,0,0,2338.8251953125,5.32192802429199,11.4893493652344,0.025000000372529,0,0,6,0,6.82657623291016 -InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,4.24890756607056,51.3800010681152,0,0,2.8706750869751,0.946923434734344,19,2.23238754272461,0.144337564706802,702.064270019531,1,0.0721687823534012,759.905883789062,1.5621166229248,0,0.378565520048141,0.717804193496704,0.0250125098973513,0.27629292011261,0,2.18041300773621,0,0.31220617890358,0.0862803980708122,0.5,3.36681795120239,0,0.0125062549486756,4.10933446884155,1,0,0,0.898287653923035,0,0.0484365150332451,1.40006458759308,0,0.0414355918765068,149,12.0714282989502,0,0,1.67760372161865,0,0,0,0,5.77777767181396,0,0,3.27272725105286,0,0,1,2,0,0.0883883461356163,0,0,0,0,6,1,0,0,0,10.4413108825684,6.72649192810059,0,0.5,894.075805664062,0,5.48896408081055,37.3448333740234,0.75,6.77558326721191,0,1,4.25565433502197,0,27.6194343566895,0,0,3.30588698387146,32.3978004455566,0,2.48761653900146,31.7766342163086,1.12009978294373,36.2866058349609,0.492799282073975,0,0.428571432828903,659.070007324219,0,301,0,0,0,0.139419376850128,7,0,652.746704101562,0,0,0,867.816711425781,4.80735492706299,9.65240097045898,0,0,0,0,0,6.06197643280029 -InChI%3D1S%2FC12H7Cl2NO3%2Fc13-8-1-6-12%2811%2814%297-8%2918-10-4-2-9%283-5-10%2915%2816%2917%2Fh1-7H,4.27145290374756,55.0499992370605,0,0,2.69974112510681,1.39516818523407,25,1.76791286468506,0,1191.30029296875,0,0,1075.4404296875,1.06872153282166,0,0.591416001319885,0.533206284046173,0,0.284517794847488,0.5,2.78576731681824,1,0.22688926756382,0.0509984381496906,0.333333343267441,3.45401000976562,0,0,4.3356409072876,0,0,0,0.91360330581665,0,0.0518340393900871,1.06673061847687,0,0.0881382301449776,316,14.4099721908569,0,0,1.11805987358093,0,0,0,0,6.43787002563477,0,0,3.99583768844604,0,0,1,2,0,0.151374712586403,0,0,0,0,0,12,0,0,0,13.1209554672241,8.55855083465576,0,0,1460.42578125,0,7.91611242294312,36.1089019775391,0.833333313465118,6.39426708221436,0,2,6.07945203781128,0,24.8407764434814,13.0106897354126,0,4.59700202941895,36.9063415527344,5,3.56158638000488,38.7280426025391,2.30855226516724,34.7267036437988,1.36995851993561,0,0.454545468091965,370.059997558594,3.08133912086487,667,0,0,0,0.291233360767365,0,0,1047.96740722656,0,0,0,1572.40515136719,5.16992521286011,10.4811973571777,0,0,0,7,0,5.69029808044434 -InChI%3D1S%2FC16H19ClN4O2S%2Fc1-10-4-3-5-12%2811%2810%292%2919-14-8-13%2817%2920-16%2821-14%2924-9-15%2823%2918-6-7-22%2Fh3-5%2C8%2C22H%2C6-7%2C9H2%2C1-2H3%2C%28H%2C18%2C23%29%28H%2C19%2C20%2C21%29,7.09303569793701,114.540000915527,0,0,4.89977693557739,1.58041763305664,33,3.43097805976868,0,1975.638671875,2,0,2231.0625,2.27854037284851,0,0.891886651515961,1.42005097866058,0,0.232307806611061,0.200000002980232,3.09129285812378,0,0.865180850028992,0.104443646967411,0,4.48162126541138,0,0,5.8220682144165,0,0,0,1.62367284297943,2,0.0535190440714359,2.15419459342957,0,0.141539007425308,531,20.3136005401611,0,0,2.43075942993164,0.333333343267441,0,2,0,10.222222328186,0,0,6.68244552612305,0,0,0,1,0,0.136082768440247,2,0,0,0,6,5,1,2,0,17.5267333984375,11.4904022216797,2,0,2561.267578125,0,10.1321659088135,40.8293952941895,1,4.02204656600952,2.4551637172699,0,7.76786422729492,0,32.2849731445312,11.4985065460205,3.82938742637634,5.99651432037354,46.3916473388672,3,4.55765247344971,47.460319519043,2.96308016777039,48.7376441955566,2.03636264801025,2,0.5,1752.07995605469,6.06963872909546,1525,0,0,0,0.348461717367172,4,0,1750.42810058594,1.59817707538605,0,0,2582.20556640625,5.58496236801147,15.3626708984375,0,0,2,3,0,9.23006629943848 -InChI%3D1S%2FC14H14ClN3O2S%2Fc1-8-4-3-5-10%289%288%292%2916-12-6-11%2815%2917-14%2818-12%2921-7-13%2819%2920%2Fh3-6H%2C7H2%2C1-2H3%2C%28H%2C19%2C20%29%28H%2C16%2C17%2C18%29,6.46521902084351,99.0199966430664,0,0,4.48858690261841,1.69999074935913,29,3.10524916648865,0,1760.39465332031,2,0,1917.17565917969,2.03520154953003,0,0.885725677013397,1.23654365539551,0,0.232307806611061,0.5,2.97171974182129,0,0.73370498418808,0.104443646967411,0,4.24176168441772,0,0,5.58577871322632,0,0,0,1.56612730026245,1,0.0535190440714359,2.05324554443359,0,0.141539007425308,372,17.3553714752197,0,0,2.3294997215271,0.333333343267441,0,2,0,8.0222225189209,0,0,5.28979587554932,0,0,0,1,0,0.136082768440247,2,0,0,0,4,5,1,2,0,15.4054126739502,9.95239734649658,1,0,2270.53857421875,0,9.27861309051514,37.469409942627,0.833333313465118,2.64142823219299,2.35995244979858,1,6.80193853378296,0,28.9526023864746,10.0409135818481,3.82938742637634,5.34840679168701,43.2802772521973,3,4.09283113479614,43.0176963806152,2.72409915924072,42.5695838928223,1.88826680183411,2,0.454545468091965,1180.06994628906,6.06963872909546,996,0,0,0,0.348461717367172,2,0,1548.83410644531,1.19055080413818,0,0,2330.14379882812,5.39231729507446,13.4622783660889,0,0,2,3,0,8.07812786102295 -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%2C1-3H3,5.26598930358887,NA,4.03263092041016,1.02598559856415,3.40756368637085,1.3896895647049,29,2.13865041732788,0.117851130664349,1481.28894042969,0,0.117851130664349,1874.71179199219,1.34826695919037,0,0.844265997409821,0.753823935985565,0.0510310381650925,0.488641947507858,0,3.11048603057861,0,0.417979627847672,0.164501041173935,0,4.81978893280029,0,0.0301865022629499,6.19167804718018,1,0,0,1.46302545070648,0,0.0569202154874802,1.75660884380341,0,0.0284601077437401,296,16.3718814849854,0,1,1.83521401882172,0.721124768257141,0,0,0,7.85204076766968,0,0,4.4963264465332,0,0,1,0,0,0.20412415266037,3,0,0,1,4,9,0,2,0,14.4244394302368,9.62684535980225,0,0.16666667163372,2075.08178710938,0,8.46176147460938,21.4944458007812,0.800000011920929,14.7575902938843,6.18994092941284,0,6.5725212097168,0,22.4951095581055,8.09352588653564,1.44224953651428,5.15690183639526,29.9931087493896,2,3.91883778572083,31.6017646789551,2.37833142280579,30.6572933197021,1.67757701873779,0,0.444444447755814,1469.03002929688,0.5,805,2,0,0,0.102062076330185,2,0,1300.51037597656,0,0,0,2004.01843261719,5.32192802429199,12.4130411148071,0,0,0,9,0,6.88461875915527 -InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,1.69802534580231,29.4599990844727,0,0,1.0724231004715,0.492799282073975,9,0.58222097158432,0,391.148651123047,NA,0,137.953765869141,0.347453951835632,NA,0.142576977610588,0.117238402366638,0,0,0,0.901047587394714,NA,0.0226804614067078,0,0.200000002980232,0.937443673610687,NA,0,1.06903564929962,NA,NA,0,0.232675105333328,NA,0.0277777779847383,NA,0,0.0237628296017647,77,7.11111116409302,0,NA,NA,0,0,0,NA,3.23966932296753,NA,0,2,0,0,NA,NA,0,0.0833333358168602,1,0,NA,0,0,6,NA,0,0,6.69023466110229,4.3256983757019,NA,0,352.550903320312,0,3.53414583206177,10.5489377975464,1,3.30192732810974,1.15470051765442,NA,2.7127788066864,NA,9.99627590179443,5.65685415267944,0.63245552778244,1.73736357688904,12.3283681869507,2,1.37377345561981,10.3283681869507,0.686886727809906,4.66418409347534,0.117851130664349,0,0.5,217.020004272461,0.333333343267441,90,0,0,NA,0.142258897423744,0,0,366.640869140625,0,0,0,466.898284912109,4.16992521286011,5.16486310958862,0,NA,0,4,NA,2.65734648704529 -InChI%3D1S%2FC6H13NO%2Fc1-4-7%285-2%296%283%298%2Fh4-5H2%2C1-3H3,1.6913081407547,20.3099994659424,0,0,1.20876860618591,0.5,8,0.668933987617493,0,309.743591308594,0,0,135.735977172852,0,0,0.203090488910675,0,0,0.16666667163372,0,1.13807117938995,0,0,0.0456435456871986,0,1.30473780632019,0,0,0.333333343267441,1,0,0,0.51015317440033,0,0,0.55579674243927,0,0,43,8,0,0,0.0912870913743973,0.75,0,1,0,3.9375,0,0,2.8125,0,0,0,0,0,0,3,0,0,0,5,0,0,0,0,6.56891393661499,3.71874403953552,0,0,285.646087646484,0,2.8205931186676,9.13445663452148,1,0.5,2.88449907302856,1,1.99156379699707,0,7.83064794540405,1,1.44224953651428,1.23148417472839,9.38411331176758,0,0,8.66418361663818,0,5.66418409347534,0,0,0.5,344.019989013672,0,67,0,0,0,0,2,0,315.930816650391,0,0,0,333.918701171875,4,5.76967525482178,0,0,1,0,0,2.97440004348755 -InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,5.55798292160034,0,0,0,2.89285707473755,2.5,9,0,0.5,771.783020019531,0,1.5,0,0,0,3.38643431663513,0,0.728931486606598,2.25,0,4.5,0,0,3.7193877696991,0,1.5,0,2.81159281730652,0,0,0,0,6.56038331985474,0,0,2.47959184646606,0,0,34,8,0,0,0,0,0,0,0,1.75,0,0,2.22222232818604,0,0,0,6,0,0,0,0,0,2,2,0,0,0,0,7,3.25,0,0,581.665893554688,0,4.5,54.2765197753906,0.5,0,0,0,2.25,0,18.7104244232178,0,0,0,69.986946105957,0,0,78.4147796630859,0,0,0,0,0.333333343267441,7.05999994277954,0,58,0,1,0,0,0,0,708.911071777344,0,0,0,998.993408203125,4,7.80336046218872,0,0,0,0,0,3.65168023109436 -InChI%3D1S%2FC3H4N2O3%2Fc6-3-5%284-7%291-2-8-3%2Fh1-2H2,1.31916093826294,58.9700012207031,0,0,0.837936818599701,0.402368932962418,7,0.459378451108932,0,236.928314208984,0,0,45.0775375366211,0.106544405221939,0,0.107978478074074,0.025000000372529,0,0.117851130664349,0.25,1.06903564929962,0,0.00340206897817552,0.0117851132526994,0.70710676908493,1.40829122066498,NA,0,0.735702276229858,1,0,0,0.205973833799362,1,0.0390463136136532,0.200123250484467,0,0.0166666675359011,51,6.125,0,0,0.0596225038170815,0,0,0,0,2.51999998092651,0,0,1.25,0,0.117851130664349,1,0,0,0.201184466481209,0,0,0,0,2,0,0,0,0,5.98312759399414,3.84253525733948,0,1,148.8271484375,0,3.07651543617249,11.0433835983276,1,1,0,2,2.56349611282349,0,10.2421007156372,1,0,1.82872819900513,13.2655143737793,0,0.664557635784149,9.60148525238037,0.25,4.88103008270264,0.0833333358168602,0,0.5,88.0500030517578,0,61,0,0,0,0.16666667163372,2,0,216.992462158203,0,0,0,289.521301269531,4,4.03338575363159,0.0456435456871986,0,1,0,0,2.11933207511902 -InChI%3D1S%2FC9H4Cl6O4%2Fc10-3-4%2811%298%2813%292%286%2818%2919%291%285%2816%2917%297%283%2C12%299%288%2C14%2915%2Fh1-2H%2C%28H%2C16%2C17%29%28H%2C18%2C19%29,7.53335857391357,74.5999984741211,0,0,7.72673320770264,3.01980042457581,46,5.53736019134521,0.291666656732559,2755.24291992188,0,0.857122421264648,2932.30615234375,3.75348925590515,0,2.56434440612793,2.00239324569702,0.324377715587616,2.50982856750488,1.62865054607391,9.0721492767334,0,0.71689248085022,2.61752843856812,0,16.669075012207,0,1.0214809179306,29.0289497375488,0,0,2,8.7282886505127,0,0.54183828830719,14.6585521697998,0,1.89923989772797,188,15.3900003433228,0,0,22.8885707855225,0,0,2,0,4.01388883590698,0,0,1.36979782581329,0,0.0833333358168602,0,6,0,0.588782012462616,0,0,0,3,0,1,0,4,0,14.9641017913818,8.45213508605957,2,0,4915.38671875,0,9.30733489990234,68.374397277832,0.5,0,0,2,8.54344654083252,0,33.0387916564941,0,0,7.15808343887329,73.9143829345703,0,5.76642847061157,145.584228515625,3.09830212593079,129.548065185547,1.31312894821167,2,0.333333343267441,234.100006103516,7.18623638153076,540,9.59415340423584,2.38110160827637,0,2.0444324016571,0,0,2100.45629882812,0,0,0,4812.90283203125,5.24792766571045,13.168984413147,0.0729166641831398,0,4,0,0,6.99517583847046 -InChI%3D1S%2FC4H6N2S%2Fc1-6-3-2-5-4%286%297%2Fh2-3H%2C1H3%2C%28H%2C5%2C7%29,1.73814702033997,56.6199989318848,0,0,1.22668921947479,0.471404522657394,5,0.491068363189697,0,367.143646240234,0,0,0,0.156109392642975,0,0.263263523578644,0.0447213612496853,0,0.16666667163372,0,1.13807117938995,0,0,0.0774596706032753,0,1.04044008255005,0,0,0.471404522657394,0,0,0,0.594559133052826,0,0.0780546963214874,0.411623746156693,0,0.0447213612496853,36,5.14285707473755,0,2,0.178885444998741,0,0,0,0,1.85185182094574,0,0,0.959999978542328,0,0.117851130664349,0,0,0,0.235702261328697,1,0,0,0,2,0,0,0,0,5.27602100372314,3.30453038215637,0,0.5,202.222763061523,0,2.88547134399414,13.847728729248,0.5,1,0.816496610641479,0,2.29033637046814,0,9.50071144104004,1,0.5,1.33083724975586,13.9192867279053,1,0.471404522657394,10.1755409240723,0.117851130664349,0,0,0,0.333333343267441,127.029998779297,0,40,0,0,2,0.117851130664349,0,0,345.608642578125,0,0,0,446.153167724609,3.80735492706299,4.89076852798462,0.0333333350718021,0,0,2,1,2.41497874259949 -InChI%3D1S%2FC11H10N4%2Fc1-15-9-5-4-8-7%283-2-6-13-8%2910%289%2914-11%2815%2912%2Fh2-6H%2C1H3%2C%28H2%2C12%2C14%29,3.56240057945251,52.0099983215332,0,0,2.7032482624054,1.00306725502014,25,1.87449431419373,0,1253.43103027344,1,0,1178.408203125,1.25759768486023,1,0.431473314762115,0.696886301040649,0,0.393802672624588,0,2.9106605052948,0,0.403339833021164,0.113039240241051,0,4.71656513214111,0,0,6.74198770523071,1,0,0,1.03717517852783,0,0.114389039576054,1.38907468318939,0.577350258827209,0.155846387147903,182,10.1730108261108,0,1,1.59772276878357,0,0,0,0,3.78559994697571,0,0,1.55555558204651,2,0.0785674229264259,0,0,0.5,0.39694020152092,1,0,0,0,1,7,0,1,0,10.4138488769531,7.2708568572998,0,0.63245552778244,1721.62670898438,0,6.68555355072021,16.4399528503418,0.75,4.20685720443726,1.04397451877594,0,6.15541410446167,0,18.3294811248779,9.65257549285889,1.67081260681152,5.16485643386841,27.2432613372803,2,4.26659250259399,26.9942226409912,2.91870903968811,19.5232849121094,2.08540463447571,0,0.428571432828903,519.039978027344,5.29611921310425,324,0,0,0,0.666987478733063,0,0,1036.88159179688,0.25,0,0,1846.97192382812,4.90689039230347,8.28117847442627,0.0279508493840694,0,1,5,0,4.74225807189941 -InChI%3D1S%2FC11H23NO2%2Fc12-10-8-6-4-2-1-3-5-7-9-11%2813%2914%2Fh1-10%2C12H2%2C%28H%2C13%2C14%29,3.76084089279175,63.3199996948242,0,0,2.34476637840271,0.40824830532074,11,1.48122346401215,0,586.766906738281,0,0,450.078277587891,0.92238312959671,0,0.0645497217774391,0.563835024833679,0,0,0.5,0.288675129413605,0,0.336191564798355,0,0,0.20412415266037,0,0,0.144337564706802,0,0,0,0.0456435456871986,0,0,0.0322748608887196,0,0,239,14,0,0,0.0228217728435993,0,0,1,1,11.0769233703613,0,0,13.0909090042114,0,0,0,0,0,0,0,0,0,0,1,9,0,0,0,10.6484184265137,6.77005577087402,1,0,503.162384033203,0,5.01094913482666,15.9089260101318,1,15.159595489502,0,1,2.88502788543701,0,13.8303689956665,2.20812511444092,0,1.86324608325958,14.6048383712769,0,1.19251394271851,11.8303689956665,0.754846334457397,10.8303689956665,0.471256941556931,0,0.5,1114.03002929688,0,444,0,0,0,0,10,0,602.90673828125,0,0,0,566.572570800781,4.80735492706299,9.00387954711914,0,0,1,0,0,5.68953275680542 -InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,2.79323816299438,38.689998626709,0,0,1.96140730381012,0.735702276229858,17,1.23318195343018,0,770.127380371094,0,0,593.815002441406,0.724303960800171,0,0.288611769676208,0.392604529857635,0,0.201184466481209,0,1.98881256580353,0,0.21534937620163,0.0387340895831585,0.365148365497589,2.75419497489929,0,0,3.0659646987915,0,0,1,0.603998422622681,0,0.0580769516527653,0.697288453578949,0,0.061677772551775,151,9.55102062225342,1,0,0.635595858097076,0,0,1,0,4.02216053009033,0,0,1.91999995708466,0,0.117851130664349,2,0,0,0.234708055853844,0,0,0,0,0,6,0,1,0.5,9.25914859771729,6.30886173248291,1,0,884.0751953125,0,5.40972709655762,15.3234071731567,0.75,3.41278743743896,1.41036784648895,0,4.77893209457397,0,15.6604595184326,9.72190475463867,1.09204828739166,3.5890052318573,21.7670211791992,3,2.52724933624268,19.3246440887451,1.75920295715332,13.6604595184326,1.22914946079254,1,0.428571432828903,420.029998779297,2.94168281555176,241,0,0,0,0.301472395658493,1,0,673.000671386719,0,0,0,1032.09631347656,4.70043992996216,7.06467485427856,0.0294627826660872,0,0,3,0,4.01208829879761 -InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh2-4H%2C1H3,0.661866188049316,17.0699996948242,0,0,0.271017521619797,0,2,0.0785674229264259,0,110.655799865723,0,0,17.0717945098877,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,24,5,3,0,0,0,0,1,0,4,0,0,4,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,4.12132024765015,2.41421365737915,0,0,44.8993453979492,0,1.35355341434479,5.77446889877319,1,2.38110160827637,1.65096366405487,1,0.70710676908493,0,4.33209180831909,0,0,0.353553384542465,3.33209204673767,0,0,2.33209204673767,0,1.33209192752838,0,0,0.5,80.0100021362305,0,20,0,0,0,0,0,0,131.091705322266,0,0,0,79.1377639770508,3.32192802429199,3.14029908180237,0,0,0,0,0,1.4797191619873 -InChI%3D1S%2FC4H8O%2Fc1-2-4-3-5-4%2Fh4H%2C2-3H2%2C1H3,1.36359012126923,12.5299997329712,0,0,0.6910440325737,0.20412415266037,2,0.235702261328697,0,138.872116088867,0,0,0,0,0,0.117851130664349,0,0,0,0,0.20412415266037,0,0,0,0,0,0,0,0,0,0,0,0.117851130664349,0,0,0,0,0,25,3.20000004768372,0,0,0,0,0.288675129413605,0,0,1,0,0.20412415266037,0.639999985694885,0,0,1,0,0,0,1,0,0,0,2,2,0,0,0,3.69867062568665,2.4318516254425,0,0,45.460277557373,0,1.85162401199341,5.77446889877319,0.5,0.5,1.15470051765442,0,0.985598564147949,0,5.66418409347534,2,0.5,0.40824830532074,3.33209204673767,0,0,2.33209204673767,0,0,0,1,0.333333343267441,149.009994506836,0,17,0,0,0,0,2,0.16666667163372,135.374816894531,0,0,0.117851130664349,82.7509536743164,3.32192802429199,3.3998122215271,0,0,0,0,0,2.04798078536987 -InChI%3D1S%2FC20H14N2O10S3%2Fc23-20-18%2835%2830%2C31%2932%2910-11-9-12%2833%2824%2C25%2926%295-6-13%2811%2919%2820%2922-21-16-7-8-17%2834%2827%2C28%2929%2915-4-2-1-3-14%2815%2916%2Fh1-10%2C21H%2C%28H%2C24%2C25%2C26%29%28H%2C27%2C28%2C29%29%28H%2C30%2C31%2C32%29,9.60219478607178,229.710006713867,0,0,6.50221824645996,5.54823064804077,64,4.51679658889771,0.866025388240814,3744.04931640625,1,0.380039840936661,5504.16259765625,3.19973516464233,0,1.75937747955322,2.0173921585083,0.0969458445906639,1.5820347070694,6.31417560577393,8.44734001159668,0,1.28699827194214,0.364925593137741,0,12.9377546310425,0,0.0294289961457253,18.2748794555664,0,0,4,3.00104403495789,1,0.0907095670700073,3.75925707817078,0,0.17900425195694,832,28.0193901062012,1,0,4.55747365951538,0,0,0,0,10.2849998474121,0,0,6.02770090103149,2,0,0,0,0,0.252291202545166,0,0,0,0,0,12,0,4,0,25.7587833404541,16.175687789917,3,0,5992.27685546875,0,17.5305919647217,61.8479270935059,1,9.74168682098389,0,7,12.6238021850586,0,67.0414047241211,25.0843715667725,0,10.6920518875122,81.6390533447266,5,8.8174295425415,87.10205078125,6.61624526977539,89.3111724853516,5.2650580406189,0,0.5,1514.15002441406,12.8613319396973,3654,0,0,0,0.527537286281586,0,0,3114.677734375,1,0,0,5650.06298828125,6.12928295135498,18.5214252471924,0,3,3,9,0,11.7927474975586 -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%2C20H%2C%28H%2C19%2C22%29%28H%2C24%2C25%29,6.49956655502319,NA,0,0,4.34638118743896,2.51230525970459,42,2.77875185012817,0.20412415266037,2257.2490234375,2,0.102062076330185,2537.17846679688,1.82762670516968,0,0.865191280841827,0.970848202705383,0.0361295826733112,0.580769538879395,1.48550200462341,4.73117160797119,0,0.53082811832428,0.113272249698639,0,6.77989387512207,0,0.0120431939139962,8.36542320251465,0,0,5,1.46677803993225,1,0.0766792371869087,1.64263105392456,0,0.0830052196979523,742,22.6800003051758,3,1,1.66931140422821,0,0,1,0,10.3469390869141,0,0,6.49750089645386,0,0,0,0,0,0.253436774015427,0,1,0,0,2,9,0,0,0,20.1480541229248,13.3481740951538,1,0,3000.72802734375,0,12.5559740066528,39.4400520324707,1,10.931378364563,0,4,9.69756984710693,0,41.0832366943359,16.0254917144775,0,7.64509916305542,53.6796188354492,3,5.90492820739746,55.6004219055176,3.71394181251526,50.1462745666504,2.47297692298889,0,0.5,1180.09997558594,4.64250040054321,2428,0,0,0,0.32819864153862,0,0,1961.6533203125,1.40566754341125,0,0,3089.31811523438,5.80735492706299,14.6925964355469,0,1,4,8,0,8.73405265808105 -InChI%3D1S%2FC11H14O2%2Fc1-4-5-9-6-7-10%2812-2%2911%288-9%2913-3%2Fh4%2C6-8H%2C1%2C5H2%2C2-3H3,2.68213486671448,18.4599990844727,0,0,1.82799136638641,0.537457466125488,17,1.1742707490921,0,735.050476074219,0,0,641.37451171875,0.713634252548218,0,0.235702261328697,0.349420428276062,0,0.0833333358168602,0,1.42534029483795,0,0.167217239737511,0.0138888889923692,0,2.22720551490784,0,0,2.5791871547699,0,0,1,0.492496848106384,0,0.0240562614053488,0.624802708625793,0,0.0366521999239922,151,11.0769233703613,1,0,0.60365754365921,0.458566069602966,0,1,0,5.671875,0,0,3,0,0,2,0,0,0.0680413842201233,2,0,0,0,0,6,0,1,0.333333343267441,9.68179798126221,6.31239175796509,0,0,894.884338378906,0,4.80440902709961,14.5489377975464,1,4.55655384063721,3.90690088272095,0,3.99413347244263,0,14.3283681869507,7.67819404602051,2.62798619270325,3.13182878494263,17.3283672332764,3,2.22964811325073,19.1028366088867,1.31221628189087,15.6604595184326,0.770279943943024,0,0.5,573.02001953125,1.65096366405487,256,0,0,0,0.144337564706802,1,0,673.650634765625,0,0,0,924.038940429688,4.70043992996216,8.04011154174805,0,0,0,3,0,4.13282871246338 -InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,2.88317441940308,20.2299995422363,0,0,1.9888436794281,0.538451671600342,17,1.3354606628418,0,861.534057617188,NA,0,706.953125,0.861140131950378,0,0.220051839947701,0.345625728368759,0,0.164266422390938,0,1.44017744064331,NA,0.18893301486969,0.0426901616156101,0,2.34362530708313,NA,0,3.05891346931458,NA,NA,0,0.491756230592728,NA,0.0598527938127518,0.650328814983368,0,0.0423489958047867,151,9.55102062225342,0,NA,0.685604989528656,0,0,0,0,4.48148155212402,NA,0,2.26843094825745,0,0,NA,NA,0,0.185395404696465,0,0,NA,0,0,10,NA,2,0,9.09601211547852,6.37700986862183,NA,0,1015.08331298828,0,5.32368564605713,13.7744693756104,0.75,12.4071960449219,0,NA,4.43315410614014,NA,14.3320922851562,11.3998241424561,0,3.60758376121521,18.6641845703125,3,2.79330086708069,17.9962768554688,1.37313032150269,13.9962759017944,0.885919213294983,0,0.428571432828903,420.010009765625,2.38110160827637,240,0,0,NA,0.190371423959732,0,0,761.106994628906,0,0,0,1113.91076660156,4.70043992996216,7.14336585998535,0,NA,0,9,NA,4.21164083480835 -InChI%3D1S%2FC12Br10O%2Fc13-1-3%2815%297%2819%2911%288%2820%294%281%2916%2923-12-9%2821%295%2817%292%2814%296%2818%2910%2812%2922,11.8301153182983,9.22999954223633,0,0,14.5842199325562,2.19666647911072,46,7.79506397247314,0,4289.15673828125,0,0,5245.12451171875,4.34945487976074,0,2.55701327323914,2.70060682296753,0,1.20315861701965,0,6.86149024963379,0,1.34049153327942,2.12901735305786,0,9.97192478179932,10,0,14.8875532150269,0,0,0,11.1241140365601,0,0.03125,17.7992458343506,0,0.319626659154892,368,19.3263893127441,0,0,25.9881248474121,0,0,0,0,7.08692455291748,0,0,3.2544379234314,0,0,1,0,0,0.0740740746259689,0,0,0,0,0,12,0,0,0,17.6353092193604,10.5899991989136,0,0,6869.4404296875,0,10.1545791625977,456.355377197266,1,0,0,0,9.88047313690186,0,81.1909408569336,0,0,6.56309461593628,151.381881713867,12,4.59918737411499,537.89453125,3.18065547943115,493.314270019531,1.79964232444763,0,0.5,70.1100006103516,22.3797340393066,1096,0,0,0,0.422748655080795,0,0,3610.58837890625,0,0,0,6266.685546875,5.52356195449829,26.0478591918945,0,0,0,0,0,13.2280530929565 -InChI%3D1S%2FC5H11N3O2%2Fc1-2-3-4-8%287-10%295%286%299%2Fh2-4H2%2C1H3%2C%28H2%2C6%2C9%29,1.88195192813873,76.75,0,0,1.06651949882507,0.5,10,0.493277877569199,0,351.712280273438,0,0,234.012908935547,0.25351893901825,1,0.120710678398609,0.103751324117184,0,0.16666667163372,0.25,1.08925569057465,0,0,0.0158113874495029,0,1.17258894443512,NA,0,0.735702276229858,1,0,0,0.203561648726463,1,0,0.164600849151611,0.333333343267441,0,85,10,0,0,0.118591137230396,0,0,0,0,5.76000022888184,0,0,4.48000001907349,0,0,0,0,0.5,0,1,0,0,0,2,2,0,0,0,7.98312759399414,4.71874380111694,1,1,332.0087890625,0,3.55457329750061,12.6289024353027,1,2.38110160827637,1.65096366405487,1,2.39565467834473,0,10.744101524353,1.04004192352295,0.200000002980232,1.47517478466034,12.5189418792725,0,0.642228543758392,12.4082860946655,0.380039840936661,10.4906749725342,0,0,0.5,310.049987792969,0,134,0,0,0,0,3,0,352.085113525391,0,0,0,373.659515380859,4.32192802429199,5.87120962142944,0,0,1,0,0,3.10312223434448 -InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,0.439683973789215,45.8199996948242,0,0,0,0.577350258827209,0,0,0,31.6298027038574,0,0,0,0,0,0.0745356008410454,0,0,0,0.5,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9,4,0,0,0,0,0,0,0,1.33333337306976,0,0,NA,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,3.5773503780365,1.73205077648163,0,0,0,0,1.73205077648163,5.90892601013184,1,0,0,2,0,0,4.27311706542969,0,0,0,4.43865299224854,0,0,0,0,0,0,0,0.5,24.0300006866455,0,9,0,0,0,0,0,0,39.6477241516113,0,0,0,25.3519535064697,3,2.26371026039124,0,0,0,0,0,0.8123619556427 -InChI%3D1S%2FC4H5N3O3%2Fc8-3-1-2-7%286-10%294%289%295-3%2Fh1-2H2%2C%28H%2C5%2C8%2C9%29,1.76539707183838,82.3300018310547,0,0,1.09128057956696,0.6910440325737,12,0.601315200328827,0,385.669128417969,0,0,171.336288452148,0.336528807878494,0,0.182246178388596,0.104134857654572,0,0.117851130664349,0.655185341835022,1.40924251079559,0,0.0136930635198951,0.0129099441692233,0,1.94750583171844,NA,0,2.06838130950928,1,0,0,0.292250484228134,2,0.025000000372529,0.281288683414459,0,0.032566886395216,84,8.10000038146973,0,0,0.250691950321198,0,0,1,0,3.40828394889832,0,0,1.99111115932465,0,0,0,0,0,0.0680413842201233,0,0,0,0,1,1,0,0,0,7.56047773361206,4.73638200759888,1,1.41421353816986,388.949584960938,0,4.06383609771729,13.4033708572388,1,1,0,2,3.13352584838867,0,12.2423791885376,2.14913988113403,0,2.33458280563354,16.5706844329834,0,1.39430165290833,15.40456199646,0.830066502094269,10.4862394332886,0.144337564706802,0,0.5,135.059997558594,0.5,116,0,0,0,0.184195280075073,2,0,350.185882568359,0.333333343267441,0,0,484.277954101562,4.32192802429199,5.01956462860107,0,0,2,0,0,2.65090656280518 -InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,2.09597301483154,32.6699981689453,0,0,1.44792556762695,0.20412415266037,7,0.958864688873291,0,327.308410644531,0,0,75.7559509277344,0.632076680660248,0,0.100000001490116,0.111535504460335,0,0,0,0.492799282073975,0,0.0288675129413605,0,0,0.594861328601837,NA,0,0.492799282073975,1,0,0,0.182246178388596,1,0.079056940972805,0.207735031843185,0,0.0353553406894207,60,6.125,0,0,0.182246178388596,0,0,0,0,3.11111116409302,0,0,1.79999995231628,0,0,0,0,0,0.102062076330185,0,0,0,0,2,3,0,0,0,5.81999111175537,3.9318516254425,0,1,248.194778442383,0,2.91228413581848,9.49444484710693,0.666666686534882,6.08364343643188,0,1,2.30209517478943,0,9.24582481384277,0,0,1.59538793563843,10.218207359314,0,1.10517168045044,8.16273975372314,0.348461717367172,3.83036923408508,0.144337564706802,0,0.400000005960464,268.029998779297,0,64,0,0,0,0.0721687823534012,5,0,311.324554443359,0,0,0,366.583984375,4,4.83820915222168,0,0,0,0,0,3.01502966880798 -InChI%3D1S%2FC11H17F3N6O%2Fc12-11%2813%2C14%297-17-10%2816%2918-9-4-6-20%2819-9%295-2-1-3-8%2815%2921%2Fh4%2C6H%2C1-3%2C5%2C7H2%2C%28H2%2C15%2C21%29%28H3%2C16%2C17%2C18%2C19%29,4.6284875869751,107.589996337891,1.138267993927,0,2.70034766197205,2.66583180427551,21,1.7373263835907,0.353553384542465,1051.25830078125,2,0,1032.16345214844,1.01635885238647,2,0.504339337348938,0.560745537281036,0.0190900880843401,0,0,2.19603204727173,0,0.362473607063293,0,0,2.64943552017212,0,0,3.03774213790894,1,0,0,0.543943524360657,1,0.0645284727215767,0.640296638011932,1.27060055732727,0.0581285208463669,444,19.0476188659668,0,0,0.551119387149811,0,0,2,0,9.20918369293213,0,0,9.58579921722412,0,0.117851130664349,0,0,0.365148365497589,0.16666667163372,0,0,0,1,4,4,0,0,0,15.8804693222046,9.75983905792236,1,1.21644043922424,1065.79455566406,0,9.66361618041992,28.4405288696289,1,6.35985279083252,0,0,5.41651582717896,3,24.9331035614014,5.5662636756897,0,4.00667381286621,38.0726661682129,0,2.9625608921051,25.7217102050781,1.67722547054291,25.2930908203125,1.36354494094849,0,0.5,1180.09997558594,0.598408460617065,1197,0.531329274177551,0,0,0.165963649749756,7,0,964.361877441406,1.19055080413818,0.0909090936183929,0,1306.33959960938,5.39231729507446,11.4252815246582,0.0559016987681389,0,3,0,0,6.50804281234741 -InChI%3D1S%2FC21H32O3%2Fc1-19-11-13%2812-22%2918%2823%2910-14%2819%294-5-15-16%2819%296-8-20%282%2917%2815%297-9-21%2820%2C3%2924%2Fh12%2C14-17%2C22%2C24H%2C4-11H2%2C1-3H3,9.88401985168457,57.5299987792969,9.02748012542725,3.62324571609497,9.14449596405029,3.19566488265991,53,7.37056446075439,0.396689891815186,2778.27416992188,0,0.694335222244263,3811.51879882812,5.9267578125,0,2.53617095947266,4.55968570709229,0.298970133066177,1.86344802379608,0.407162636518478,8.50955963134766,0,3.38091492652893,1.37572276592255,0,13.2270736694336,0,0.432612061500549,18.9637851715088,0,0,1,6.81848001480103,0,0.401619553565979,10.7337303161621,0,0.942852556705475,408,17.4156379699707,1,0,14.9092149734497,0.598408460617065,0,1,0,5.49728393554688,0,0,2.26420140266418,0,0.0721687823534012,0,0,0,0.453541606664658,3,1,0,3,3,8,0,5,0,17.3280620574951,11.2271289825439,2,0,4898.6611328125,0,11.6210718154907,26.3234062194824,1,9.88078212738037,6.54774618148804,1,10.7686910629272,0,27.9962768554688,19.1567497253418,4.32477903366089,8.68899250030518,46.9925537109375,0,7.21958541870117,55.988826751709,5.57715749740601,44.7670211791992,4.24999094009399,4,0.5,2929.03002929688,5.68821859359741,1160,6.01918745040894,1.10520946979523,0,1.1479287147522,8,0,2203.70703125,0,0,0,4504.02587890625,5.58496236801147,15.3462810516357,0.0721687823534012,0,2,0,0,9.81630516052246 -InChI%3D1S%2FC4H7F3N2O%2Fc1-2-9%288-10%293-4%285%2C6%297%2Fh2-3H2%2C1H3,1.67761838436127,32.6699981689453,1.15470051765442,0.25,0.842296600341797,1.76478433609009,9,0.405357450246811,0.353553384542465,240.695129394531,0,0,159.336212158203,0.159505814313889,0,0.278520345687866,0,0.0190900880843401,0,0,1.12268280982971,0,0,0,0,1.78458404541016,NA,0,2.07325911521912,1,0,0,0.258587926626205,1,0,0.254689574241638,0,0,72,10,0,0,0.171411111950874,0,0,0,0,4,0,0,5.53086423873901,0,0,0,0,0,0,1,0,0,1,4,0,0,0,0,8.19867038726807,4.49251174926758,0,1,212.915939331055,0,4.44730615615845,16.0005779266357,0.666666686534882,0.5,1.15470051765442,1,2.05574822425842,3,11.9911794662476,0,0,1.44337570667267,19.4696941375732,0,0.866025388240814,12.530517578125,0,13.9435024261475,0,0,0.400000005960464,166.059997558594,0,126,0,0,0,0,2,0,236.260955810547,0,0,0,275.309051513672,4.32192802429199,5.35078239440918,0,0,0,0,0,2.64263653755188 -InChI%3D1S%2FC6H14N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh5-6%2C9-10H%2C3-4H2%2C1-2H3,2.65129017829895,73.129997253418,0,0,1.0654159784317,1.0206207036972,10,0.751200199127197,0,416.618988037109,0,0,350.302978515625,0.31221878528595,0,0.465148359537125,0.156109392642975,0,0,0.56462162733078,0.9112309217453,0,0,0,0,1.44181478023529,NA,0,1.50505578517914,1,0,0,0.319594204425812,1,0,0.436083346605301,0,0,92,11,0,0,0.312823891639709,0.16666667163372,0,0,0,5.625,0,0,6.40000009536743,0,0,0,0,0,0,2,0,0,0,4,2,0,0,0,8.85337162017822,5.05774927139282,2,1,382.606018066406,0,4.533371925354,14.0433835983276,1,0.5,1.41421353816986,1,2.18682599067688,0,11.910008430481,2.30940103530884,1.78885436058044,1.76289176940918,14.5465745925903,0,1.05156683921814,12.4358568191528,0.38490018248558,13.7676706314087,0,2,0.5,466.049987792969,0.25,172,0,0,0,0,2,0,407.586578369141,0,0,0,466.690612792969,4.45943164825439,6.76601696014404,0,0,0,0,0,3.50262451171875 -InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,3.74139356613159,47.5800018310547,0,0,3.1923041343689,1.04196584224701,25,1.89992594718933,0,1238.884765625,0,0,1119.21826171875,0.889413416385651,0,0.691946685314178,0.434356480836868,0,0.536491930484772,0,3.33378648757935,0,0.11242251843214,0.302450954914093,0,5.4429349899292,0,0,7.34114503860474,0,2,0,1.95765221118927,0,0.015625,2.62753510475159,0,0.0864933356642723,132,12.0714282989502,0,0,3.17249298095703,0,0,0,0,4.67999982833862,0,0,2.02040815353394,0,0,0,4,0,0.0370370373129845,0,0,0,0,0,4,0,2,0,10.8783149719238,6.54011106491089,0,0,1806.13317871094,0,5.58067274093628,45.5709915161133,0.5,0.25,0,0,5.30288314819336,0,22.1393203735352,5.24148273468018,0,4.02093982696533,35.9462699890137,6,2.23224329948425,64.5110931396484,1.30823826789856,65.2825164794922,0.438459068536758,0,0.333333343267441,14.0600004196167,9.12546539306641,272,0,0,0,0.200526431202888,0,0,1059.82678222656,0,0.16666667163372,0,1739.90417480469,4.80735492706299,9.4300012588501,0,0,0,0,0,4.71500062942505 -InChI%3D1S%2FC11H12N2O%2Fc1-9-8-11%2814%2913%2812%289%292%2910-6-4-3-5-7-10%2Fh3-8H%2C1-2H3,3.66790556907654,23.5499992370605,0,0,2.66039371490479,0.941632390022278,20,1.7396684885025,0,996.012573242188,0,0,883.114440917969,1.02240478992462,0,0.48712956905365,0.450016915798187,0,0.334355771541595,0,2.41709804534912,0,0.23628006875515,0.141617596149445,0,4.08954620361328,0,0,5.36087369918823,2,0,0,1.11554861068726,0,0.150803759694099,1.42955577373505,0,0.161230936646461,161,10.5155553817749,0,0,1.57147467136383,0.333333343267441,0,1,0,4.24489784240723,0,0,2.02040815353394,0,0.0785674229264259,0,0,0,0.383125245571136,2,0,0,0,1,8,0,0,0,10.1293916702271,6.69837713241577,0,0,1212.3017578125,1,6.024827003479,15.4944448471069,0.75,6.40992593765259,2.60638952255249,1,5.09948778152466,0,16.3568210601807,6.64172744750977,2.44948983192444,4.26877164840698,23.3812255859375,1,2.95054340362549,22.0485763549805,1.43420565128326,17.8269233703613,0.939397633075714,1,0.428571432828903,659.030029296875,1.31037068367004,284,0,0,0,0.494860619306564,1,0,858.290710449219,0,0,0,1381.72375488281,4.80735492706299,8.47388362884521,0.040824830532074,0,1,5,0,4.80658578872681 -InChI%3D1S%2FC9H19N3O2%2Fc1-3-5-7-10-9%2813%2912%2811-14%298-6-4-2%2Fh3-8H2%2C1-2H3%2C%28H%2C10%2C13%29,3.09361910820007,65.2600021362305,0,0,1.81778657436371,0.402368932962418,15,0.904014766216278,0,594.647888183594,0,0,554.420349121094,0.505094707012177,0,0.115432038903236,0.270228981971741,0,0.117851130664349,0.25,1.06903564929962,0,0.107621699571609,0.0141421351581812,0,1.40829122066498,0,0,1.32914566993713,1,0,0,0.225358620285988,2,0,0.238058820366859,0,0,189,14,0,0,0.22695592045784,0.100000001490116,0,0,0,9.55102062225342,0,0,7.03999996185303,0,0,0,0,0,0,2,0,0,0,4,4,0,0,0,10.8115549087524,6.75674867630005,1,1.41421353816986,631.818481445312,0,4.78362226486206,16.6289024353027,1,4.72176742553711,3.15561699867249,1,3.52060294151306,0,14.9102869033813,2.0800838470459,0.400000005960464,2.30933880805969,16.6851272583008,0,1.34757030010223,18.0727481842041,0.892228543758392,17.3213233947754,0.319035589694977,0,0.5,842.049987792969,0,364,0,0,0,0,6,0,588.924133300781,0.333333343267441,0,0,638.262268066406,4.80735492706299,8.93974304199219,0,0,1,0,0,5.10006380081177 -InChI%3D1S%2FC6H14N2O4%2Fc1-5%2810%292-8%287-12%293-6%2811%294-9%2Fh5-6%2C9-11H%2C2-4H2%2C1H3,2.63866662979126,93.3600006103516,0,0,1.22269034385681,0.901047587394714,12,0.74720823764801,0,453.145538330078,0,0,394.878326416016,0.347269415855408,0,0.41167363524437,0.158626452088356,0,0,1.16253924369812,1.13087046146393,0,0.0341111533343792,0,0,1.47633266448975,NA,0,1.65812766551971,1,0,0,0.353414595127106,1,0,0.417387902736664,0,0,118,12,0,0,0.322527289390564,0,0,0,0,6.50887584686279,0,0,6.25,0,0,0,0,0,0,1,0,0,0,4,2,0,0,0,9.56047821044922,5.59575414657593,3,1,444.114227294922,0,4.65294504165649,15.8178520202637,0.75,1.19055080413818,0.825481832027435,1,2.81471371650696,0,13.2421007156372,3.18138217926025,0.894427180290222,1.83192729949951,15.8786668777466,0,1.21026992797852,15.5424184799194,0.514425337314606,15.3211364746094,0.136082768440247,2,0.428571432828903,493.059997558594,0.25,221,0,0,0,0,3,0,437.944854736328,0,0,0,510.425018310547,4.58496236801147,6.92033720016479,0,0,0,0,0,3.64975047111511 -InChI%3D1S%2FC7H6N6O3%2Fc8-6-10-5%2811-7%289%2912-6%293-1-2-4%2816-3%2913%2814%2915%2Fh1-2H%2C%28H4%2C8%2C9%2C10%2C11%2C12%29,3.02979969978333,NA,0,0,1.90440988540649,1.41068363189697,21,1.25967276096344,0,919.382995605469,3,0,895.183959960938,0.709517598152161,2,0.355182588100433,0.373302936553955,0,0.25,0.5,2.56341147422791,1,0.167927950620651,0.0257944501936436,0.666666686534882,3.68636012077332,0,0,4.55300283432007,0,0,0,0.555858373641968,0,0.0528985671699047,0.679596126079559,2.38110160827637,0.0679118558764458,212,12.4567470550537,0,0,0.654629647731781,0,0,0,0,5.10416650772095,1,0,3.02972650527954,0,0.117851130664349,0,0,0.28571429848671,0.20412415266037,0,0,0,0,2,3,0,0,0,11.7067422866821,7.55855083465576,0,0.536342144012451,1075.89733886719,0,7.25475883483887,20.4833354949951,1,1,0,2,5.33819723129272,0,20.2667827606201,3.99735641479492,0,4.48048782348633,30.0068664550781,2,3.06155180931091,26.1480922698975,2.23499155044556,23.4019985198975,1.18882620334625,1,0.5,385.089996337891,3.95055055618286,443,0,0,0,0.446958005428314,0,0,792.083618164062,1.5,0.25,0,1258.06823730469,5,7.9040093421936,0.0340206921100616,0,2,2,0,4.27371263504028 -InChI%3D1S%2FC15H10O7%2Fc16-7-4-10%2819%2912-11%285-7%2922-15%2814%2821%2913%2812%2920%296-1-2-8%2817%299%2818%293-6%2Fh1-5%2C16-19%2C21H,4.93372344970703,127.449996948242,0,0,3.44985365867615,1.96120929718018,40,2.38159418106079,0,1593.6826171875,0,0,2039.6943359375,1.62139940261841,0,0.687337934970856,0.926616668701172,0,0.62265956401825,2.4663667678833,4.74640226364136,0,0.529114484786987,0.115376368165016,1.41714465618134,7.5570855140686,0,0,11.1309700012207,0,0,1,1.31305491924286,0,0.0618999414145947,1.70420050621033,0,0.11434417963028,368,16.84375,0,0,2.05662989616394,0,0,0,0,6.48148155212402,0,0,3.16534781455994,0,0,1,0,0,0.168957859277725,0,0,0,0,0,12,0,2,0,16.0161437988281,10.3799180984497,5,0,2463.5390625,0,10.0367803573608,27.4212837219238,1,2.60102272033691,0,1,8.61163425445557,0,26.6567363739014,15.9185342788696,0,7.13195848464966,41.3134727478027,7,5.547278881073,48.6331558227539,4.11344289779663,44.1858177185059,2.80223941802979,2,0.5,834.070007324219,15.1241436004639,986,0,0,0,0.533011436462402,0,0,1322.07177734375,0,0,0,2329.41552734375,5.45943164825439,11.0940160751343,0,0,1,5,0,6.34999465942383 -InChI%3D1S%2FC9H10N4O4%2Fc1-6-5-12%289%2814%2911-6%2910-4-7-2-3-8%2817-7%2913%2815%2916%2Fh2-4%2C6H%2C5H2%2C1H3%2C%28H%2C11%2C14%29,3.5379114151001,107.150001525879,0,0,2.12078309059143,1.39516818523407,20,1.37161183357239,0,879.804382324219,0,0,707.06787109375,0.666770100593567,0,0.456020027399063,0.272777885198593,0,0.284517794847488,0.550321221351624,2.72668361663818,1,0.140730574727058,0.0229262411594391,0.793700516223907,3.53570580482483,0,0,3.72042369842529,1,0,0,0.635553658008575,2,0.112196035683155,0.745633065700531,0,0.0852115377783775,280,13.4320983886719,1,0,0.56187242269516,0,0,1,0,5.76000022888184,1,0,3.48444437980652,0,0.214076176285744,0,0,0,0.411866188049316,1,0,0,0,3,4,0,0,0,12.4138488769531,8.05855083465576,1,1.33748066425323,882.791687011719,0.16666667163372,7.57446479797363,21.5378284454346,1,2.10257887840271,0.822267234325409,2,5.75431346893311,0,21.4603080749512,5.89347696304321,1.15470051765442,4.50595331192017,30.784797668457,2,2.8917977809906,25.3413372039795,1.75651609897614,19.5431289672852,1.01843369007111,1,0.5,512.080017089844,1.55034387111664,580,0,0,0,0.523541152477264,1,0,770.659240722656,0.333333343267441,0,0,1178.69421386719,5.08746290206909,8.97732067108154,0.0748455226421356,0,1,2,0,4.88540649414062 -InChI%3D1S%2FC21H16%2Fc1-13-6-7-15-12-20-17-5-3-2-4-14%2817%298-9-18%2820%2919-11-10-16%2813%2921%2815%2919%2Fh2-9%2C12H%2C10-11H2%2C1H3,6.19606637954712,0,0,0,5.10177755355835,1.36056053638458,41,4.08301877975464,0,2306.74072265625,0,0,3124.2216796875,3.06801581382751,0,0.76678729057312,2.0545871257782,0,0.477210491895676,0,4.01954030990601,0,1.42765092849731,0.20729698240757,0,7.39984464645386,0,0,11.6416597366333,0,0,0,1.97703003883362,0,0.181236639618874,3.1658251285553,0,0.351989060640335,364,13.4399995803833,0,0,4.2437629699707,0,0,0,0,5,0,0,1.92627823352814,6,0.0962250456213951,0,0,0,0.406472027301788,1,0,0,0,1,11,0,9,0,13.9743270874023,10.3264999389648,0,0,3717.02465820312,0,9.64627647399902,21,1,14.7317943572998,2.06503129005432,0,9.15354824066162,0,25,31.6515140533447,2.37477493286133,8.43563365936279,38,3,7.48173332214355,41,5.74008941650391,36,4.6350245475769,0,0.5,1261,14.6705207824707,804,0,0,0,0.912756025791168,2,0,1844.74450683594,0,0,0,3559.85278320312,5.39231729507446,12.1103658676147,0.0625,0,0,9,0,7.68317461013794 -InChI%3D1S%2FC19H16ClNO4%2Fc1-11-15%2810-18%2822%2923%2916-9-14%2825-2%297-8-17%2816%2921%2811%2919%2824%2912-3-5-13%2820%296-4-12%2Fh3-9H%2C10H2%2C1-2H3%2C%28H%2C22%2C23%29,6.10144996643066,68.5299987792969,0,0,4.41613006591797,1.97197377681732,42,3.07299280166626,0,2132.3857421875,0,0,2944.19750976562,2.19519186019897,0,0.843362152576447,1.25353848934174,0,0.459564566612244,0.650697648525238,4.39021587371826,0,0.734914183616638,0.154391571879387,0.428571432828903,7.28361701965332,0,0,11.1981191635132,0,0,0,1.73515093326569,0,0.145799413323402,2.40792798995972,0,0.242127001285553,476,19.7530860900879,0,0,3.06492352485657,0.142857149243355,0,2,0,8.34714031219482,0,0,4.13527965545654,2,0.0641500279307365,1,1,0,0.38864454627037,2,0,0,0,1,12,0,3,0,18.1374645233154,11.9179229736328,1,0,3246.91259765625,0,11.0239744186401,36.1706161499023,1,7.02961397171021,3.0236599445343,2,9.1226167678833,0,31.1107521057129,21.5080966949463,4.29891729354858,7.65443181991577,46.7227973937988,5,6.51950645446777,49.3911361694336,4.59121513366699,47.6015815734863,3.35522675514221,0,0.5,1249.06005859375,11.2252759933472,1424,0,0,0,0.748911738395691,1,0,1775.18432617188,0,0,0,3125.224609375,5.64385604858398,14.5016241073608,0.0279508493840694,0,2,7,1,7.99850225448608 -InChI%3D1S%2FC6H10N3O6P%2Fc1-5-7-4-6%289%2810%2911%298%285%292-3-15-16%2812%2C13%2914%2Fh4H%2C2-3H2%2C1H3%2C%28H2%2C12%2C13%2C14%29,3.20646286010742,NA,0,0,1.92536985874176,2.4018611907959,19,1.20938873291016,0.353553384542465,639.597473144531,0,0,539.75537109375,0.58836030960083,0,0.483709126710892,0.298830062150955,0.0223718676716089,0.287863373756409,2.17637634277344,2.69407677650452,1,0.16577160358429,0.0653902590274811,1.61098504066467,3.66799902915955,0,0,3.89992117881775,0,0,0,0.720089793205261,0,0.0621898733079433,0.863394200801849,0,0.0674257501959801,205,14.0625,0,1,0.69110518693924,0,0,0,0,5.55765581130981,0,0,4.42361116409302,0,0.0962250456213951,1,0,0,0.219821989536285,1,0,0,0,6,0,0,0,0,12.3449354171753,7.31034898757935,2,0.816496610641479,715.7509765625,0.5,7.57924890518188,27.3771915435791,1,1.31037068367004,0.908560276031494,3,4.55672597885132,0,28.1771411895752,2.94168281555176,1.15470051765442,3.49988985061646,32.7134857177734,2,2.24338936805725,24.7582416534424,1.40198934078217,23.6017208099365,0.878304839134216,0,0.5,436.100006103516,0.5,470,0,0,0,0.322104275226593,2,0,560.570556640625,0,0,0,857.09912109375,5,8.53178119659424,0.0288675129413605,0,0,1,1,4.55964946746826 -InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,1.15470051765442,0,0,0,0.666666686534882,0,3,0.38490018248558,0,233.878387451172,NA,0,0,0.222222223877907,0,0,0,0,0,0,0,NA,0,0,0,0,NA,0,0,NA,NA,0,0,NA,0.0370370373129845,0,0,0,36,4.16666650772095,0,NA,0,0,0,0,0,2.22222232818604,NA,0,1.33333337306976,0,0,NA,NA,0,0.125,0,0,NA,0,0,6,NA,0,0,4.24264049530029,3,NA,0,116.939193725586,0,2.12132024765015,6,0,9.12546539306641,0,NA,1.5,NA,6,0,0,1.06066012382507,6,0,0.75,3,0,0,0,0,0,114,0,27,0,0,NA,0,0,0,233.878387451172,0,0,0,233.878387451172,3.58496260643005,3.46410155296326,0,NA,0,6,NA,2 -InChI%3D1S%2FC14H18ClNO4S%2Fc1-9-5-10%282%298-16%287-9%2921%2819%2C20%2911-3-4-13%2815%2912%286-11%2914%2817%2918%2Fh3-4%2C6%2C9-10H%2C5%2C7-8H2%2C1-2H3%2C%28H%2C17%2C18%29,7.21116828918457,83.0599975585938,0,0,4.99806213378906,2.48182725906372,35,3.93716096878052,0.16666667163372,2047.27709960938,0,0.16666667163372,2547.84643554688,2.69904756546021,0,1.49243760108948,1.74055171012878,0.0323152802884579,0.854316294193268,1.44224953651428,5.00266027450562,0,0.906793415546417,0.248749971389771,0,7.12658929824829,0,0.0269294008612633,9.75466823577881,1,0,0,2.53184008598328,0,0.0767608880996704,3.68189668655396,0,0.2112747579813,311,17.3553714752197,0,0,4.62019157409668,0.25,0,1,0,6.62993574142456,0,0,3.85484838485718,0,0,0,1,0,0.136082768440247,2,0,0,0,4,6,0,3,0,15.7840929031372,9.7132511138916,1,0,3016.94311523438,0,9.83087253570557,38.2983703613281,0.800000011920929,4.46858263015747,3.00788450241089,3,7.39726877212524,0,33.8443412780762,11.9949750900269,2.7623987197876,5.84961462020874,48.0654106140137,3,4.41296148300171,52.3503837585449,2.95849251747131,52.4821090698242,1.62857556343079,2,0.444444447755814,1180.06994628906,4.39421653747559,888,0,0,0,0.311449229717255,3,0,1739.97216796875,0,0,0,2948.66162109375,5.39231729507446,13.1282472610474,0,1,1,3,0,7.93219137191772 -InChI%3D1S%2FC15H17N3%2Fc1-12-5-4-6-14%2811-12%2917-16-13-7-9-15%2810-8-13%2918%282%293%2Fh4-11H%2C1-3H3,4.44982862472534,27.9599990844727,0,0,2.64870357513428,1.1969233751297,23,1.62308263778687,0,1162.8515625,0,0,973.847045898438,0.970275282859802,0,0.613880276679993,0.481195777654648,0,0.16666667163372,0,2.25076985359192,0,0.215426847338676,0.0745356008410454,0,2.73353981971741,0,0,3.01615953445435,1,0,0,0.905928671360016,2,0.0555555559694767,0.858890056610107,0,0.0650455802679062,326,14.4099721908569,0,0,0.758893072605133,0.481411129236221,0,0,0,6.96320009231567,0,0,4.56599283218384,0,0,0,0,0,0.16666667163372,3,0,0,0,1,11,0,1,0,12.9578189849854,8.64786720275879,0,0.365148365497589,1336.53442382812,0,7.73997592926025,19.079963684082,0.833333313465118,7.7704873085022,4.52331876754761,0,5.86238193511963,0,20.1909141540527,11.0019655227661,2.57754731178284,4.43689298629761,26.3294811248779,4,3.34738922119141,24.6618518829346,2.17926859855652,18.3294811248779,1.33718800544739,0,0.454545468091965,990.030029296875,1.48674774169922,707,0,0,0,0.249296993017197,0,0,1048.99096679688,1,0,0,1484.81274414062,5.16992521286011,10.9604425430298,0,0,0,8,0,5.90798187255859 -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%29,2.58593082427979,41.8199996948242,0,0,1.43862783908844,0.816496610641479,14,0.970399975776672,0,656.833068847656,0,0,530.594482421875,0.568886876106262,0,0.242576986551285,0.235598087310791,0,0,0,1.07524120807648,0,0.141670480370522,0,0.142857149243355,1.62162148952484,0,0,1.81219387054443,0,0,0,0.300014048814774,1,0.0277777779847383,0.388213247060776,0,0.0237628296017647,171,11.0769233703613,0,0,0.347315818071365,0.111111111938953,0,1,0,5.671875,0,0,4.15224933624268,0,0,1,0,0,0.0833333358168602,2,0,0,0,3,6,0,0,0,9.68179798126221,6.21954536437988,1,0,702.356567382812,0,5.30497550964355,14.9089260101318,0.800000011920929,4.25141477584839,2.45063710212708,0,3.46798777580261,0,14.3286466598511,6.74402570724487,1.61887037754059,2.83077645301819,18.3803901672363,2,2.06282901763916,15.3286466598511,1.10268676280975,13.1624612808228,0.840018510818481,0,0.444444447755814,520.030029296875,0.965489387512207,280,0,0,0,0.117851130664349,1,0,611.956970214844,0,0,0,801.6083984375,4.70043992996216,7.81918334960938,0,0,1,4,0,4.19209384918213 -InChI%3D1S%2FC11H10N4%2Fc1-7-3-2-6-15-10%287%2913-8-4-5-9%2812%2914-11%288%2915%2Fh2-6H%2C1H3%2C%28H2%2C12%2C14%29,4.56377029418945,53.7000007629395,0,0,3.41004419326782,1.09929239749908,24,2.57193112373352,0,1185.27294921875,1,0,1146.42883300781,1.91233503818512,1,0.564263105392456,1.13287007808685,0,0.275377541780472,0,2.64564681053162,0,0.696121394634247,0.0986791476607323,0,4.39823865890503,0,0,6.58242130279541,0,0,0,1.17695581912994,0,0.139182642102242,1.7345107793808,0.63245552778244,0.246150508522987,179,10.1730108261108,0,2,2.28208994865417,0,0,1,0,3.78559994697571,0,0,1.6457142829895,0,0.0785674229264259,0,0,0.25,0.348110347986221,1,0,0,0,4,5,0,1,0,10.4138488769531,7.25402021408081,0,1,1596.89001464844,0,6.81375741958618,16.4399528503418,0.75,3.50243234634399,1.34123075008392,0,5.91291666030884,0,18.3294811248779,9.28120708465576,1.74706780910492,5.11854648590088,27.5756320953369,3,4.41153478622437,26.5203971862793,3.02995777130127,19.3570995330811,2.10218954086304,1,0.428571432828903,879.039978027344,4.32963848114014,327,0,0,2,0.713029801845551,5,0,987.968078613281,0.333333343267441,0,0,1733.55322265625,4.90689039230347,9.00731182098389,0.025000000372529,0,1,0,1,5.69203519821167 -InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,2.24540448188782,35.25,0,0,1.3852037191391,0.6910440325737,12,0.853774070739746,0,535.8583984375,0,0,275.319580078125,0.443124085664749,0,0.308925569057465,0.219724088907242,0,0.117851130664349,0,1.40924251079559,0,0.0253119710832834,0.0196418557316065,0,1.94750583171844,0,0,2.06838130950928,0,0,0,0.464345902204514,0,0.0240562614053488,0.529958724975586,0,0.0477660782635212,84,8.10000038146973,0,0,0.466113746166229,0.16666667163372,0,0,1,3.40828394889832,0,0,1.99111115932465,0,0,1,0,0,0.0680413842201233,2,0,0,0,1,5,0,1,0,7.56047773361206,4.73638200759888,0,0,567.162963867188,0,4.06383609771729,11.1344566345215,1,1.65096366405487,2.0800838470459,0,3.13352584838867,0,10.8303689956665,5.85380077362061,2.24957680702209,2.33458280563354,13.9965543746948,3,1.39430165290833,13.5500202178955,0.830066502094269,7.83064794540405,0.144337564706802,0,0.5,351.019989013672,1.65096366405487,116,0,0,0,0.184195280075073,0,0,493.043334960938,0,0,0,677.41455078125,4.32192802429199,6.21764945983887,0,0,0,3,0,3.1390814781189 -InChI%3D1S%2FC14H15N3O2%2Fc1-14%282%299-7-8%283-4-11%289%2915-13%2814%2919%2910-5-6-12%2818%2917-16-10%2Fh3-4%2C7H%2C5-6H2%2C1-2H3%2C%28H%2C15%2C19%29%28H%2C17%2C18%29,5.35526037216187,77.5400009155273,1.34123075008392,2,3.6600444316864,2.02133393287659,32,2.33828783035278,0.16666667163372,1559.37512207031,0,0.185892507433891,1552.19787597656,1.62004220485687,0,1.16981947422028,0.909026682376862,0.125,0.836019217967987,0.100000001490116,4.78787231445312,0,0.532613396644592,0.289323776960373,0,6.47844696044922,0,0.0610843934118748,8.81505870819092,0,0,1,2.01556134223938,3,0.149732828140259,2.32158160209656,0,0.217131838202477,318,13.9591836929321,0,0,2.55993604660034,0.5,0,2,0,5.080078125,0,0,2.49215793609619,0,0.0680413842201233,0,0,0,0.451723903417587,2,0,0,1,2,6,0,2,0,13.6209554672241,8.98120021820068,2,0,2188.41674804688,0,8.91777420043945,21.6289024353027,1,3.76916909217834,2.08794903755188,0,7.64322423934937,0,22.6889133453369,11.6942844390869,3.40380263328552,5.76789236068726,35.1005973815918,3,4.83702182769775,35.7095947265625,3.29300928115845,23.8272018432617,2.22371411323547,0,0.5,954.049987792969,4.84204006195068,683,2.55426740646362,0,0,0.84148120880127,2,0,1299.49353027344,0.863054394721985,0,0,2310.90380859375,5.24792766571045,10.8823328018188,0.0279508493840694,0,3,3,0,6.23678159713745 -InChI%3D1S%2FC7H5N3O3S%2Fc8-7-9-4%283-14-7%295-1-2-6%2813-5%2910%2811%2912%2Fh1-3H%2C%28H2%2C8%2C9%29,3.80042028427124,NA,0,0,2.74217414855957,1.12200844287872,16,1.9956511259079,0,928.041931152344,1,0,741.372985839844,1.02717709541321,1,0.413168996572495,0.581731975078583,0,0.25,0.5,2.28916168212891,1,0.307600766420364,0.0328403674066067,0.666666686534882,2.90863704681396,0,0,3.23302745819092,0,0,0,0.765248000621796,0,0.159856364130974,1.03887152671814,0.5,0.137766435742378,181,10.5155553817749,0,0,0.891359627246857,0,0,0,0,4.24489784240723,1,0,2.34319519996643,0,0.235702261328697,0,0,0.142857149243355,0.321975260972977,0,0,0,0,2,4,1,0,0,10.1293916702271,6.66470384597778,0,0.200000002980232,872.698608398438,0,6.25553274154663,23.5311241149902,1,1.31037068367004,0,2,4.85859775543213,0,20.775426864624,5.69378614425659,0,3.76564860343933,30.74365234375,2,2.46063017845154,21.5993919372559,1.74958980083466,20.5513858795166,0.952015101909637,1,0.5,302.070007324219,2.52506470680237,310,0,0,0,0.435857951641083,1,0,801.843811035156,0,0,0,1258.33752441406,4.80735492706299,7.83586072921753,0.159020692110062,0,1,2,0,4.8716835975647 -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%29,7.6618857383728,82.6900024414062,0,0,4.99795293807983,2.40474414825439,47,3.76767516136169,0,2554.412109375,0,0,3923.02954101562,2.56395626068115,0,1.03190267086029,1.59026515483856,0,0.403665900230408,1.47084140777588,4.3781533241272,0,1.01688277721405,0.175464376807213,0,7.96338081359863,0,0,11.2098627090454,0,0,2,1.81577932834625,0,0.134080708026886,2.78171920776367,0,0.215239092707634,680,24.638671875,2,0,3.48810410499573,0.5,0,1,0,11.2276544570923,0,0,6.29250907897949,2,0.0641500279307365,0,0,0,0.376823514699936,2,0,0,0,2,16,0,3,0,21.8361339569092,14.2737646102905,3,0,3932.2548828125,0,13.347635269165,34.9599075317383,1,14.8815784454346,4.16670608520508,1,9.89836502075195,1,34.4087104797363,30.4315414428711,4.53799104690552,8.96189975738525,49.9277038574219,4,6.99062824249268,50.8208618164062,5.17554903030396,56.2303924560547,3.88387799263,3,0.5,2494.06005859375,11.4635934829712,2476,0,0,0,0.725091516971588,2,0,2140.6865234375,0,0,0,3689.302734375,5.90689039230347,16.9948348999023,0.0279508493840694,0,1,8,1,9.92558193206787 -InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,1.97973811626434,63.6399993896484,0,0,1.38297247886658,0.897568464279175,12,0.65975022315979,0,440.985931396484,0,0,175.712432861328,0.252809941768646,0,0.306806236505508,0.0864295363426208,0,0.350732952356339,0.5,2.12537145614624,1,0.0105409258976579,0.0884900167584419,0,2.80400538444519,0,0,2.82290863990784,0,0,0,0.681834280490875,0,0.0706449747085571,0.65086829662323,0,0.0652283281087875,75,8.10000038146973,0,1,0.472391486167908,0.333333343267441,0,0,0,2.93877553939819,0,0,1.55017304420471,0,0.0962250456213951,0,0,0,0.248005643486977,2,0,0,0,4,0,0,0,0,7.72361469268799,4.6258978843689,0,0.816496610641479,414.143920898438,0.5,4.32162237167358,12.6289024353027,0.666666686534882,0,0.666666686534882,2,3.38456106185913,0,12.1040439605713,1.41421353816986,2.14913988113403,2.34356737136841,16.9895553588867,2,1.16404354572296,14.62965965271,0.566452920436859,9.60148525238037,0.111111111938953,0,0.400000005960464,199.050003051758,0.5,112,0,0,0,0.318447262048721,0,0,393.573913574219,0,0,0,589.127807617188,4.32192802429199,5.73548746109009,0.0288675129413605,0,0,1,1,2.7536633014679 -InChI%3D1S%2FC16H12N2O%2Fc19-15-11-10-12-6-4-5-9-14%2812%2916%2815%2918-17-13-7-2-1-3-8-13%2Fh1-11%2C17H,4.22307348251343,41.4599990844727,0,0,2.93416380882263,0.878658592700958,28,1.98358881473541,0,1440.42468261719,1,0,1431.74328613281,1.33353579044342,0,0.353662729263306,0.616896688938141,0,0.219821989536285,0,2.31900024414062,0,0.346557676792145,0.0533698499202728,0,3.74314045906067,0,0,5.22519826889038,0,0,4,0.745965301990509,1,0.080686129629612,0.980601191520691,0,0.0878422856330872,329,13.9591836929321,2,0,1.0947870016098,0,0,0,0,6.63520431518555,0,0,3.36596059799194,0,0,0,0,0,0.240950956940651,0,0,0,0,0,10,0,2,0,13.0791397094727,9.343337059021,0,0,1891.31286621094,0,8.00826644897461,20.4944458007812,1,13.3375387191772,0,1,6.87450885772705,0,22.024450302124,16.1034393310547,0,5.67401075363159,29.6612949371338,3,4.69510936737061,30.7133178710938,2.88429403305054,24.7133178710938,2.0200366973877,0,0.5,747.030029296875,4.50879764556885,722,0,0,0,0.352613568305969,0,0,1242.86437988281,1,0,0,1940.42651367188,5.24792766571045,10.2063150405884,0,0,2,9,0,6.05005502700806 -InChI%3D1S%2FC14H12N4O2%2Fc15-5-1-2-6%2816%2910-9%285%2913%2819%2911-7%2817%293-4-8%2818%2912%2811%2914%2810%2920%2Fh1-4H%2C15-18H2,4.64628219604492,138.220001220703,0,0,3.44784903526306,1.77215361595154,41,2.49830198287964,0,1856.923828125,0,0,2699.17749023438,1.74880015850067,0,0.685395419597626,0.963543474674225,0,0.64494389295578,0.200000002980232,4.61717653274536,0,0.568590462207794,0.165614366531372,0,8.6706075668335,0,0,14.3914127349854,0,0,2,1.49564480781555,0,0.0572916679084301,2.1728196144104,0,0.13378694653511,250,14.9173555374146,0,0,2.8526816368103,0,0,0,4,5.32525968551636,0,0,2.20320010185242,0,0,0,0,0,0.148148149251938,0,0,0,0,0,8,0,4,0,14.6019296646118,9.43042850494385,0,0,3168.52270507812,0,9.09147071838379,22.9888896942139,0.75,1.72610878944397,0,2,8.100341796875,0,23.3289241790771,12.835376739502,0,7.3269305229187,36.6578483581543,8,6.19129323959351,45.6509590148926,3.77655386924744,47.5290069580078,2.81698250770569,0,0.428571432828903,776.059997558594,20.4354267120361,670,0,0,0,0.510129749774933,0,0,1508.57116699219,0,1.00943446159363,0,2829.77001953125,5.32192802429199,10.4352989196777,0,0,2,4,0,5.88431596755981 -InChI%3D1S%2FC7H14N2O%2Fc10-8-9-6-4-2-1-3-5-7-9%2Fh1-7H2,2.80307960510254,32.6699981689453,0,0,1.94792556762695,0.20412415266037,12,1.31241810321808,0,481.966888427734,0,0,335.505828857422,0.882076680660248,0,0.100000001490116,0.591235756874084,0,0,0,0.492799282073975,0,0.39509528875351,0,0,0.594861328601837,NA,0,0.492799282073975,1,0,0,0.182246178388596,1,0,0.207735031843185,0,0,92,8.10000038146973,0,0,0.182246178388596,0,0,0,0,4.76033067703247,0,0,3.11111116409302,0,0,0,0,0,0,0,0,0,0,2,5,0,0,0,7.23420429229736,4.93185186386108,0,1,549.447387695312,0,3.61939096450806,11.4944448471069,0.5,10.324803352356,0,1,2.80209517478943,0,11.2458248138428,0,0,1.94894134998322,12.218207359314,0,1.35517168045044,13.3289251327515,0.942031562328339,9.16273975372314,0.654647946357727,0,0.333333343267441,486.029998779297,0,121,0,0,0,0,7,0,463.296020507812,0,0,0,527.062805175781,4.32192802429199,6.25242280960083,0,0,0,0,0,4.01502990722656 -InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,2.9688777923584,20.2299995422363,0,0,1.77611458301544,0.952529728412628,13,1.35156226158142,0,719.2841796875,0,0,346.188537597656,0.493614852428436,0,0.572210788726807,0.306730449199677,0,0.272165536880493,0,2.00613451004028,NA,0.0211288556456566,0.0731925070285797,0,2.69851565361023,NA,0,3.27736973762512,NA,NA,0,0.854016959667206,NA,0.020833333954215,1.26715743541718,0,0.0801852867007256,76,8.10000038146973,0,NA,1.17672204971313,0,0,0,0,2.93877553939819,NA,0,1.75,0,0,NA,NA,0,0.0555555559694767,0,0,NA,0,0,6,NA,0,0,7.72361469268799,4.60906076431274,NA,0,777.693481445312,0,4.39026069641113,33.9127311706543,0.666666686534882,0.5,0,NA,3.34344482421875,NA,16.1873035430908,5.11154460906982,0,2.35571956634521,26.3746089935303,4,1.30466866493225,31.2385787963867,0.69780433177948,36.3255653381348,0.111111111938953,0,0.400000005960464,79.0400009155273,3.53277564048767,110,0,0,NA,0.222222223877907,0,0,646.325500488281,0,0,0,932.21142578125,4.32192802429199,7.00359439849854,0,NA,0,2,NA,3.57914757728577 -InChI%3D1S%2FC15H13NO%2Fc1-10%2817%2916-13-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9H%2C8H2%2C1H3%2C%28H%2C16%2C17%29,4.33439064025879,32.5900001525879,0,0,3.06816649436951,1.21787130832672,25,2.38791012763977,0,1376.18273925781,0,0,1383.19506835938,1.6376713514328,0,0.522997319698334,0.970469951629639,0,0.191638320684433,0,2.3773558139801,0,0.622137665748596,0.0797588974237442,0,4.29504156112671,0,0,5.76007175445557,0,0,0,1.02373147010803,1,0.153896108269691,1.57566940784454,0,0.218667790293694,261,12.055401802063,0,0,1.79495334625244,0,0,1,0,4.93827152252197,0,0,2.419753074646,0,0.0785674229264259,0,0,0,0.37359693646431,1,0,0,0,1,9,0,4,0,11.8280630111694,8.23718357086182,1,0,1804.4970703125,0,7.67665481567383,18.1344566345215,0.800000011920929,9.72837352752686,1.26940941810608,0,6.07788133621216,0,19.6644630432129,17.9952964782715,1.4816472530365,5.5815896987915,28.3841133117676,5,4.52099752426147,25.6644630432129,3.18392443656921,21.9965553283691,2.46687150001526,0,0.444444447755814,752.02001953125,5.9316611289978,513,0,0,0,0.628175258636475,1,0,1155.05725097656,0,0,0,1981.28759765625,5.08746290206909,9.64298629760742,0.0441941730678082,0,1,7,0,5.69331121444702 -InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,2.78960061073303,52.0400009155273,0,0,1.98952960968018,0.743570029735565,18,1.35858237743378,0,884.426574707031,0,0,653.528442382812,0.871011316776276,0,0.311004221439362,0.386894524097443,0,0.248005643486977,0,1.94548285007477,0,0.200391709804535,0.0689458549022675,0,3.09814167022705,0,0,4.32624292373657,0,0,0,0.681285560131073,0,0.0481125228106976,0.897791862487793,0,0.0796118155121803,108,8.59171581268311,0,0,1.00145995616913,0,0,0,2,3.3950617313385,0,0,1.5625,2,0,0,0,0,0.136082768440247,0,0,0,0,0,8,0,2,0,8.55204200744629,5.7876935005188,0,0,1122.134765625,0,5.14408445358276,12.7199764251709,0.666666686534882,6.12046384811401,0,0,4.40559387207031,0,13.3323707580566,11.106315612793,0,3.62037038803101,18.6647415161133,2,2.80134654045105,18.9971122741699,1.53337299823761,12.9971113204956,1.00923633575439,0,0.400000005960464,397.019989013672,3.96540641784668,176,0,0,0,0.310875236988068,0,0,763.947143554688,0,0.200000002980232,0,1210.79284667969,4.58496236801147,6.61880207061768,0,0,0,6,0,3.81538414955139 -InChI%3D1S%2FC9H10N4O3S%2Fc1-12%282%2911-9-10-6%285-17-9%297-3-4-8%2816-7%2913%2814%2915%2Fh3-5H%2C1-2H3%2C%28H%2C10%2C11%29,4.29722547531128,115.360000610352,0,0,2.59458684921265,1.44570577144623,20,1.97146368026733,0,1167.32690429688,1,0,1168.18774414062,1.03400409221649,0,0.573985159397125,0.621705710887909,0,0.25,0.5,2.53411293029785,1,0.378707021474838,0.0239986199885607,0.666666686534882,3.46912670135498,0,0,3.8432080745697,1,0,0,0.755916893482208,0,0.111281804740429,1.11664545536041,0,0.113859154284,270,13.4320983886719,0,1,0.981002986431122,0.5,0,0,0,5.76000022888184,1,0,3.48444437980652,0,0.235702261328697,0,0,0,0.287457466125488,2,0,1,0,2,4,0,0,0,12.4138488769531,8.05855083465576,0,1.24957597255707,1215.4697265625,0.125,7.64593553543091,26.89111328125,1,1.31037068367004,0.917132139205933,2,5.50974941253662,0,24.4677867889404,5.69378614425659,1.54438960552216,4.50890254974365,35.2422065734863,4,2.92683410644531,28.0728435516357,2.2708842754364,30.5556964874268,1.42817711830139,0,0.5,512.080017089844,2.52506470680237,564,0,0,0,0.464041620492935,0,0,1015.96612548828,0.5,0,0,1578.62353515625,5.08746290206909,10.0231809616089,0.113077633082867,0,0,3,0,5.58108901977539 -InChI%3D1S%2FC37H37N2O9S3%2Fc1-3-38%2825-27-7-5-9-35%2823-27%2950%2843%2C44%2945%2932-17-11-29%2812-18-32%2937%2831-15-21-34%2822-16-31%2949%2840%2C41%2942%2930-13-19-33%2820-14-30%2939%284-2%2926-28-8-6-10-36%2824-28%2951%2846%2C47%2948%2Fh5-24H%2C3-4%2C25-26H2%2C1-2H3%2C%28H%2C40%2C41%2C42%29%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,14.3043632507324,194.729995727539,0,0,10.0005569458008,6.21711492538452,85,6.83288860321045,0.866025388240814,5192.74267578125,0,0.433012694120407,7518.0634765625,4.77353096008301,0,2.26886677742004,2.81403040885925,0.0969458445906639,1.63237142562866,3.39011836051941,10.0041255950928,0,1.98990857601166,0.37337201833725,0,13.6474103927612,0,0.0323152802884579,17.6677513122559,2,0,4,3.99150061607361,0,0.143186122179031,4.81934833526611,0,0.182125136256218,1827,42.1487617492676,4,0,5.37068271636963,0.0714285746216774,0,0,0,18.2975158691406,0,0,11.5200004577637,0,0,0,0,0,0.416666656732559,2,2,0,0,6,21,0,4,0,36.9761161804199,24.0613613128662,3,0,7795.8310546875,0.100000001490116,23.9040203094482,77.0734558105469,1,0,6.44281196594238,6,17.9319324493408,0,84.0140609741211,47.9925193786621,2.87610626220703,14.3518753051758,102.307243347168,8,11.8503341674805,102.32585144043,7.91806697845459,99.3236923217773,6.58596801757812,1,0.5,6099.14013671875,9.47722816467285,11608,0,0,0,0.483413755893707,4,0,4438.853515625,0,0,0,7390.044921875,6.67242527008057,29.2396697998047,0,3,2,16,0,18.4021816253662 -InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,2.22997641563416,3.24000000953674,0,0,1.27259135246277,0.5,9,0.72613650560379,0,480.069946289062,NA,0,213.384414672852,0.414273083209991,0,0.298142403364182,0.128069564700127,0,0.16666667163372,0,1.04044008255005,NA,0.0573775321245193,0.0745356008410454,0,1.05473780632019,NA,0,1.04044008255005,NA,NA,0,0.493336379528046,NA,0.0320750139653683,0.395739376544952,0,0.0143443830311298,69,7.11111116409302,0,NA,0.328890919685364,0.5,0,0,0,3.23966932296753,NA,0,2,0,0,NA,NA,0,0.102062076330185,2,0,NA,0,0,6,NA,0,0,6.69023466110229,4.30453062057495,NA,0,441.315216064453,0,3.6421070098877,9.35998821258545,0.666666686534882,6.08364343643188,2.68246150016785,NA,2.59263896942139,NA,9.49855613708496,3.04182171821594,1,1.80083346366882,11.3323707580566,1,1.25044357776642,9.33237075805664,0.451184451580048,5.16618537902832,0.235702261328697,0,0.400000005960464,328.010009765625,0,88,0,0,NA,0.0589255653321743,0,0,452.774993896484,0,0,0,570.351928710938,4.16992521286011,5.83396482467651,0,NA,0,5,NA,3.02871751785278 -InChI%3D1S%2FC8H5N3O4S%2Fc12-4-9-8-10-5%283-16-8%296-1-2-7%2815-6%2911%2813%2914%2Fh1-4H%2C%28H%2C9%2C10%2C12%29,3.49143624305725,132.679992675781,0,0,2.43306875228882,1.03745746612549,19,1.69454097747803,0,1021.52349853516,0,0,950.627868652344,0.873986423015594,0,0.335922211408615,0.527350664138794,0,0.25,0.512992799282074,2.32489705085754,1,0.27908980846405,0.0239986199885607,0.75394743680954,3.07844924926758,0,0,3.4332103729248,0,0,0,0.638012588024139,1,0.107108667492867,0.831232190132141,0,0.114507332444191,251,12.4567470550537,1,1,0.710414528846741,0,0,0,0,5.55765581130981,1,0,3.02972650527954,0,0.235702261328697,0,0,0,0.287457466125488,0,0,1,0,2,4,0,0,0,11.5436058044434,7.70270872116089,1,0.338061690330505,1044.98400878906,0,6.80506134033203,26.3055934906006,1,1.68811810016632,0,2,5.40193462371826,0,23.2737045288086,6.43187379837036,0,4.29859685897827,33.297119140625,4,2.8039402961731,26.7674541473389,2.17042803764343,27.6612510681152,1.28603947162628,0,0.5,244.080001831055,2.52506470680237,473,0,0,0,0.474854648113251,0,0,883.160827636719,0.5,0,0,1378.6884765625,5,8.54774475097656,0.113077633082867,0,0,3,0,4.95305967330933 -InChI%3D1S%2FC20H14N2O10S3%2Fc23-16-7-5-11-9-12%2833%2824%2C25%2926%2910-18%2835%2830%2C31%2932%2919%2811%2920%2816%2922-21-15-6-8-17%2834%2827%2C28%2929%2914-4-2-1-3-13%2814%2915%2Fh1-10%2C21H%2C%28H%2C24%2C25%2C26%29%28H%2C27%2C28%2C29%29%28H%2C30%2C31%2C32%29,9.59864616394043,229.710006713867,0,0,6.48953294754028,5.5665111541748,64,4.6714391708374,0.866025388240814,3837.17309570312,1,0.380039840936661,5897.943359375,3.52950191497803,0,1.75760328769684,2.13690209388733,0.0969458445906639,1.54825413227081,6.50976037979126,8.33922290802002,0,1.22671616077423,0.36704757809639,0,12.3828163146973,0,0.0294289961457253,18.9936370849609,0,0,4,2.99742436408997,1,0.0902777761220932,3.97837042808533,0,0.179156795144081,832,28.0193901062012,2,0,5.30965948104858,0,0,0,0,10.2849998474121,0,0,6.02770090103149,2,0,0,0,0,0.25,0,0,0,0,0,12,0,4,0,25.7587833404541,16.175687789917,3,0,6242.1796875,0,17.562255859375,61.8479270935059,1,9.63172817230225,0,7,12.5186796188354,0,67.0414047241211,25.0386791229248,0,10.4897203445435,81.6390533447266,6,9.35740375518799,86.2154388427734,7.13823366165161,97.7815780639648,5.03883171081543,0,0.5,1514.15002441406,13.0609722137451,3614,0,0,0,0.534966230392456,0,0,3178.17797851562,1,0,0,5824.39501953125,6.12928295135498,18.5214252471924,0,3,2,8,0,11.7927474975586 -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%2C2-3H3,8.86342430114746,43.3699989318848,6.78693008422852,2.62074136734009,7.97078561782837,2.56876659393311,51,6.85861444473267,0.190450415015221,2669.4462890625,0,0.344375193119049,3850.37182617188,5.46986627578735,0,1.70344305038452,3.94029355049133,0.138146460056305,1.04595506191254,0.0833333358168602,6.49194860458374,0,3.02327656745911,0.741975128650665,0.447213590145111,11.8096294403076,0,0.189127415418625,16.9324474334717,0,0,2,4.65889692306519,0,0.368305385112762,8.05725002288818,0,0.773914039134979,489,18.3673477172852,1,0,11.0749111175537,0.646330416202545,0,1,0,6.55785131454468,0,0,2.74934911727905,0,0.0721687823534012,1,0,0,0.438638031482697,2,1,0,2,2,8,0,5,0,17.8196258544922,11.8996143341064,0,0,4607.99462890625,0,11.5803823471069,27.3234062194824,1,12.3649597167969,6.04276371002197,2,10.2274761199951,0,29.3283672332764,22.7578048706055,4.04875373840332,9.15804767608643,47.0991134643555,0,7.57977485656738,53.6567344665527,5.46999931335449,49.3246421813965,4.35731554031372,4,0.5,2536.03002929688,6.9050555229187,1358,4.10267496109009,1,0,1.03485023975372,8,0,2135.21484375,0,0,0,4226.59521484375,5.64385604858398,15.3457002639771,0.0721687823534012,0,3,0,0,9.80707931518555 -InChI%3D1S%2FC20H12%2Fc1-2-7-17-15%284-1%2912-16-9-8-13-5-3-6-14-10-11-18%2817%2920%2816%2919%2813%2914%2Fh1-12H,5.45373868942261,0,0,0,4.37090396881104,1.16105437278748,40,3.48949384689331,0,2190.57788085938,0,0,2989.47094726562,2.74007701873779,0,0.602670907974243,1.73870468139648,0,0.372661560773849,0,3.45332527160645,0,1.209477186203,0.141056790947914,0,6.6857852935791,0,0,11.0974588394165,0,0,0,1.51496601104736,0,0.111542902886868,2.47072172164917,0,0.208587795495987,318,12.534722328186,0,0,3.4527952671051,0,0,0,0,4.75,0,0,1.82082641124725,8,0,0,0,0,0.307846754789352,0,0,0,0,0,12,0,8,0,13.1040830612183,9.91581630706787,0,0,3642.68139648438,0,9.12849235534668,20,0.800000011920929,17.6548461914062,0,0,8.62400817871094,0,24,31.8787746429443,0,8.1390266418457,36,0,7.58610868453979,40,5.71068239212036,35,4.73219299316406,0,0.444444447755814,916,13.0823335647583,680,0,0,0,0.675262272357941,0,0,1749.96716308594,0,0,0,3363.40087890625,5.32192802429199,10.9282035827637,0,0,0,12,0,6.97008466720581 -InChI%3D1S%2FC11H9BrO4%2Fc1-16-8-4-2-7%283-5-8%2911%2815%299%2812%296-10%2813%2914%2Fh2-6H%2C1H3%2C%28H%2C13%2C14%29,3.74247550964355,63.5999984741211,0,0,2.40836000442505,1.20719146728516,21,1.47898554801941,0,1042.34143066406,0,0,1006.46496582031,0.741328060626984,0,0.538583755493164,0.363948464393616,0,0.232307806611061,0.814325273036957,2.33566164970398,0,0.215779185295105,0.0748741030693054,0.381571412086487,3.09955525398254,1,0,3.64803600311279,0,0,3,0.932685673236847,0,0.0277777779847383,1.08678328990936,0,0.0252291187644005,236,14.0625,1,0,1.02071511745453,0,0,1,0,6.66666650772095,0,0,4.42361116409302,0,0,1,0,0,0.0833333358168602,1,0,0,0,0,5,0,1,0,12.1293916702271,7.54091262817383,1,0,1277.05493164062,0,6.65500354766846,62.3559684753418,1,3.83851957321167,1.22089838981628,2,4.95308971405029,0,23.3131351470947,10.4897899627686,0.962657153606415,3.54509949684143,35.0723724365234,2,2.34703993797302,42.4919700622559,1.4365941286087,47.0218544006348,0.955023646354675,0,0.5,385.049987792969,3.71151256561279,479,0,0,0,0.107038088142872,0,0,940.775756835938,0,0,0,1326.396484375,5,10.0226707458496,0,0,3,4,0,5.12492561340332 -InChI%3D1S%2FC9H7N3O4S%2Fc1-5%2813%2910-9-11-6%284-17-9%297-2-3-8%2816-7%2912%2814%2915%2Fh2-4H%2C1H3%2C%28H%2C10%2C11%2C13%29,3.9058837890625,132.679992675781,0,0,2.50821900367737,1.44570577144623,20,1.85244131088257,0,1113.06127929688,0,0,1108.84631347656,0.960562527179718,0,0.435922205448151,0.578781843185425,0,0.25,0.512992799282074,2.53411293029785,1,0.337810784578323,0.0239986199885607,0.75394743680954,3.46912670135498,0,0,3.8432080745697,0,0,0,0.678539156913757,1,0.107108667492867,0.961624503135681,0,0.111772589385509,270,13.4320983886719,0,1,0.836791634559631,0,0,1,0,5.76000022888184,1,0,3.48444437980652,0,0.235702261328697,0,0,0,0.287457466125488,1,0,1,0,3,4,0,0,0,12.4138488769531,8.05855083465576,1,0.338061690330505,1160.01904296875,0,7.64593553543091,27.3055934906006,1,1.31037068367004,0.458566069602966,2,5.50974941253662,0,24.2737045288086,5.87101554870605,1.34123075008392,4.50890254974365,35.7953948974609,4,2.92683410644531,27.7674541473389,2.2708842754364,31.497220993042,1.42817711830139,0,0.5,353.079986572266,3.38654565811157,564,0,0,0,0.464041620492935,0,0,964.811218261719,0.5,0,0,1510.98107910156,5.08746290206909,9.4703950881958,0.113077633082867,0,1,3,0,5.38387537002563 -InChI%3D1S%2FC12H8Cl2%2Fc13-11-5-1-3-9%287-11%2910-4-2-6-12%2814%298-10%2Fh1-8H,3.89356637001038,0,0,0,2.45276260375977,0.910683631896973,18,1.7166610956192,0,1103.66284179688,0,0,955.37353515625,1.14081823825836,0,0.544631123542786,0.560696184635162,0,0.0833333358168602,0,1.64113855361938,0,0.304798096418381,0.0277777779847383,0,2.49206042289734,0,0,3.3854022026062,0,0,0,0.779208600521088,0,0.0555555559694767,0.995973110198975,0,0.0907718539237976,166,10.5155553817749,0,0,1.15062117576599,0,0,0,0,4.67999982833862,0,0,2.75,0,0,0,2,0,0.16666667163372,0,0,0,0,0,10,0,2,0,9.96625518798828,6.75402021408081,0,0,1291.89636230469,0,6.06371450424194,29.4255065917969,0.75,9.63434886932373,0,0,4.62058019638062,0,18.9034748077393,13.6529321670532,0,3.81836342811584,27.8069496154785,4,3.00894069671631,25.8069496154785,1.68282890319824,21.8069496154785,1.07964336872101,0,0.428571432828903,347.019989013672,2.52506470680237,301,0,0,0,0.262891709804535,0,0,974.025573730469,0,0,0,1437.95703125,4.80735492706299,8.88658905029297,0,0,0,8,0,5.02662801742554 -InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,4.38782167434692,60.6300010681152,0,0,3.27570009231567,0.810617208480835,13,2.03264260292053,0,1062.30139160156,0,0,844.357788085938,1.07721483707428,0,0.730686962604523,0.389019966125488,0,0.117851130664349,0,1.40652620792389,0,0.252089321613312,0.167705103754997,0,1.65096294879913,0,0,1.36094164848328,1,0,1,1.55616307258606,0,0,1.85827910900116,0,0,120,12,0,0,1.70772552490234,0.516459047794342,0,1,0,6.50887584686279,0,0,5.32544374465942,0,0,0,1,0,0,2,0,0,0,5,0,1,0,0,9.56047821044922,5.61259078979492,0,0,1105.21606445312,0,4.52505731582642,32.3282470703125,0.75,0.944940805435181,3.06562209129333,0,3.05285143852234,0,18.4596481323242,2.48111128807068,1.81712055206299,1.92534029483795,29.260311126709,0,0.897568464279175,30.0654010772705,0.40824830532074,21.4668483734131,0.272165536880493,0,0.428571432828903,493.040008544922,0.333333343267441,224,0,0,0,0,3,0,1025.51806640625,0,0,0,1200.66345214844,4.58496236801147,9.85902404785156,0,0,2,0,0,5.6350998878479 -InChI%3D1S%2FC6H6N2O2%2Fc9-7-5-1-2-6%288-10%294-3-5%2Fh1-4%2C7%2C9H,1.74996447563171,61.689998626709,0,0,1.1018134355545,0.40824830532074,11,0.596823811531067,0,435.878631591797,1,0,187.634796142578,0.362776964902878,0,0.157868936657906,0.123588941991329,0,0,0.142857149243355,0.985598564147949,0,0.0293697491288185,0,0,1.1148077249527,0,0,1.04044008255005,0,0,0,0.249988168478012,1,0.0277777779847383,0.221938207745552,0,0.0263114888221025,100,8.10000038146973,0,0,0.187363892793655,0,0,0,0,4,0,0,2.28571438789368,0,0,0,0,0,0.0833333358168602,0,0,0,0,0,6,0,0,0,7.39734125137329,4.86370325088501,1,0,417.347869873047,0,3.70324802398682,12.2689142227173,0.75,3.30192732810974,0,1,3.12102699279785,0,11.439302444458,5.65685415267944,0,2.04798078536987,13.3289251327515,2,1.47140455245972,12.9931087493896,0.902368903160095,7.66073846817017,0.402368932962418,0,0.428571432828903,166.039993286133,0.333333343267441,125,0,0,0,0.117851130664349,0,0,401.396759033203,0.200000002980232,0,0,523.676513671875,4.32192802429199,5.11207675933838,0,0,0,4,0,2.70115494728088 -InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,0.970470190048218,26.2999992370605,0,0,0.569235920906067,0.288675129413605,1,0.0833333358168602,0,106.721130371094,0,0,0,0,0,0.0589255653321743,0,0,0,0,0.40824830532074,0,0,0,0.5,0,0,0,0,0,0,0,0.0833333358168602,0,0,0,0,0,23,3.20000004768372,0,0,0,0,0,1,0,1,0,0.20412415266037,0.444444447755814,0,0.20412415266037,1,0,0,0,0,0,0,0,1,1,0,0,0,3.69867062568665,2.3938467502594,0,0,15.5250473022461,0,2.03607535362244,6.54893827438354,0.5,1,0,1,1.39384686946869,0,5.99627590179443,1.41421353816986,0,0.40824830532074,5.43865299224854,0,0,1.33209192752838,0,0,0,0,0.333333343267441,61.0200004577637,0,16,0,0,0,0,2,0,102.42520904541,0,0,0.102062076330185,77.1804733276367,3.32192802429199,2.73071002960205,0.0416666679084301,0,1,0,0,1.55047678947449 -InChI%3D1S%2FC6H4N4O3S%2Fc7-6-9-8-5%2814-6%293-1-2-4%2813-3%2910%2811%2912%2Fh1-2H%2C%28H2%2C7%2C9%29,3.64481949806213,NA,0,0,2.52707648277283,1.12200844287872,16,1.73256599903107,0,940.199157714844,2,0,739.492919921875,0.890213429927826,1,0.487883627414703,0.497245490550995,0,0.25,0.5,2.28916168212891,1,0.238484591245651,0.0504507720470428,0.666666686534882,2.90863704681396,0,0,3.23302745819092,0,0,0,0.843146443367004,0,0.123244717717171,1.00929236412048,0.816496610641479,0.120738692581654,181,10.5155553817749,0,0,0.88441014289856,0,0,0,0,4.24489784240723,1,0,2.34319519996643,0,0.235702261328697,0,0,0.142857149243355,0.321975260972977,0,0,0,0,2,3,1,0,0,10.1293916702271,6.66470384597778,0,0.365148365497589,884.077758789062,0,6.25553274154663,23.89111328125,1,1,0,2,4.85859775543213,0,21.1354160308838,3.69772696495056,0,3.76564860343933,33.0233001708984,2,2.46063017845154,24.183687210083,1.74958980083466,20.3844223022461,0.952015101909637,1,0.5,259.079986572266,2.52506470680237,310,0,0,0,0.435857951641083,0,0,806.787658691406,1,0,0,1273.8134765625,4.80735492706299,7.62875413894653,0.122409038245678,0,1,2,0,4.55451631546021 -InChI%3D1S%2FC5H10ClN3O3%2Fc6-1-2-7-5%2811%299%288-12%293-4-10%2Fh10H%2C1-4H2%2C%28H%2C7%2C11%29,2.1770658493042,85.4899978637695,0,0,1.14799833297729,0.402368932962418,13,0.580456912517548,0,463.085052490234,0,0,398.725006103516,0.282349407672882,0,0.115432038903236,0.11538390815258,0,0.117851130664349,0.646330416202545,1.06903564929962,0,0.0498786605894566,0.0141421351581812,0,1.44280898571014,0,0,1.40829122066498,1,0,0,0.225358620285988,2,0,0.225064158439636,0,0,129,12,0,0,0.178404599428177,0,0,0,0,7.63888883590698,0,0,5.32544374465942,0,0,0,1,0,0,0,0,0,0,4,0,0,0,0,9.39734077453613,5.75674867630005,2,1.41421353816986,484.420928955078,0,4.07651567459106,23.1161251068115,1,2.06597971916199,0,1,3.00160050392151,0,15.1941165924072,1.63299322128296,0,2.02360343933105,16.9689559936523,0,1.17846834659576,18.7361164093018,0.392258912324905,17.660062789917,0.201184466481209,0,0.5,309.070007324219,0,226,0,0,0,0,4,0,456.827606201172,0.333333343267441,0,0,498.934692382812,4.58496236801147,7.1066370010376,0,0,1,0,0,3.80386161804199 -InChI%3D1S%2FC6H18N3OP%2Fc1-7%282%2911%2810%2C8%283%294%299%285%296%2Fh1-6H3,3.91284251213074,36.5999984741211,0,0,2.34598922729492,1.46225047111511,18,1.61077451705933,0.0962250456213951,479.096496582031,0,0.288675129413605,379.755004882812,0,0,1.12487936019897,0,0.0245071537792683,1.28867518901825,0,4.44337558746338,0,0,0.508888065814972,0,5.73205089569092,0,0.0735214650630951,3.65470051765442,3,0,0,2.19077062606812,0,0,3.13577365875244,0,0,62,11,0,0,1.7806499004364,4.30761861801147,0,0,0,3.59999990463257,0,0,1.9753086566925,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,9.23205089569092,4.83012723922729,0,0,650.445617675781,1.5,4.83012723922729,18.504846572876,1,0,0,1,3.73205089569092,0,19.4545764923096,0,0,2,27.213399887085,0,0,21.9867744445801,0,12,0,0,0.5,674.049987792969,0,142,0,0,0,0,0,0,448.139801025391,0,0,0,650.635986328125,4.45943164825439,8.42104530334473,0,0,0,0,0,3.85773015022278 -InChI%3D1S%2FC3H7NO%2Fc1-3%282%294-5%2Fh5H%2C1-2H3,1.04721355438232,32.5900001525879,0,0,0.200000002980232,0.40824830532074,2,0,0,111.025901794434,0,0,0,0,0,0.223606795072556,0,0,0,0,0.40824830532074,0,0,0,0,0,0,0,0,0,0,1,0.100000001490116,1,0,0,0,0,19,5,0,0,0,0.5,0,0,0,2.25,0,0,4,0,0,0,0,0,0,2,0,0,0,2,0,0,0,0,4.28445720672607,2.27005553245544,1,0,37.0827751159668,0,1.80209517478943,6.13445711135864,0.5,0,0,0,0.816496610641479,0,4.719651222229,0,2,0,4.66446256637573,0,0,2.66418385505676,0,0,0,0,0.333333343267441,101.019996643066,0,18,0,0,0,0,0,0,127.862686157227,0,0,0,99.3422317504883,3.32192802429199,3.39442729949951,0,0,1,0,0,1.4236067533493 -InChI%3D1S%2FC16H14N4O3S%2Fc21-20%2822%2914-6-5-13%2824-14%2915-17-12-4-2-1-3-11%2812%2916%2818-15%2919-7-9-23-10-8-19%2Fh1-6H%2C7-10H2,6.44461059570312,112.309997558594,0,0,4.9187331199646,1.43883216381073,38,3.48682379722595,0,2171.34350585938,0,0,2867.53491210938,2.30371904373169,0,0.720680296421051,1.33746612071991,0,0.441638320684433,0.5,3.68395328521729,1,0.842058122158051,0.11977531015873,0.181818187236786,5.64471054077148,0,0,8.19163990020752,1,0,0,1.58810973167419,0,0.182595908641815,2.07134246826172,0,0.181140303611755,454,17.4156379699707,0,2,2.33332943916321,0,0,0,0,7.70914125442505,0,0,3.75887584686279,2,0.117851130664349,1,0,0,0.377033710479736,0,0,1,0,7,8,0,1,0,16.5182971954346,11.7203464508057,0,1.06365919113159,3071.43969726562,0.142857149243355,10.5790491104126,33.89111328125,0.833333313465118,10.957688331604,0,2,9.07678031921387,0,33.4401702880859,16.6691360473633,0,7.6777491569519,49.4412994384766,4,6.41850185394287,50.8839721679688,4.60254621505737,43.5204277038574,3.43117141723633,0,0.454545468091965,1129.07995605469,6.07259321212769,1290,0,0,0,0.580272614955902,4,0,1802.4521484375,0.5,0,0,3101.12280273438,5.58496236801147,13.530873298645,0.102062076330185,0,0,6,0,8.37937355041504 -InChI%3D1S%2FC4H10N2O2%2Fc1-6%285-8%293-2-4-7%2Fh7H%2C2-4H2%2C1H3,1.54006576538086,52.9000015258789,0,0,0.779219269752502,0.288675129413605,6,0.340360075235367,0,226.8486328125,0,0,101.099388122559,0.131200969219208,0,0.141421362757683,0.0129099441692233,0,0,0.16666667163372,0.492799282073975,0,0,0,0,0.348461717367172,NA,0,0.288675129413605,1,0,0,0.157735019922256,1,0,0.111535504460335,0,0,63,8,0,0,0.0604902915656567,0,0,0,0,5.14285707473755,0,0,5,0,0,0,0,0,0,1,0,0,0,2,1,0,0,0,6.40577745437622,3.80806040763855,1,1,164.978500366211,0,2.65564846992493,10.2689142227173,1,2.38110160827637,1.04004192352295,1,1.74740028381348,0,8.57791614532471,0,0,0.75670999288559,8.38411331176758,0,0.492799282073975,7.32864665985107,0.144337564706802,5.0517430305481,0,0,0.5,233.039993286133,0,76,0,0,0,0,3,0,237.010757446289,0,0,0,218.666793823242,4,4.87120962142944,0,0,0,0,0,2.46224331855774 -InChI%3D1S%2FC5H7N3OS%2Fc1-4-2-10-5%287-4%298-6-3-9%2Fh2-3H%2C1H3%2C%28H%2C6%2C9%29%28H%2C7%2C8%29,2.50851535797119,85.75,0,0,1.70173537731171,0.492799282073975,8,1.12640583515167,0,612.13623046875,1,0,287.307037353516,0.512863993644714,0,0.266030073165894,0.147340059280396,0,0,0,0.777317047119141,0,0.0636221468448639,0,0,1.12671315670013,0,0,0.93434089422226,0,0,0,0.431423097848892,1,0.118585415184498,0.557825744152069,0,0.0572061389684677,106,8.10000038146973,1,1,0.331951528787613,0,0,0,0,4,0,0,2.65088748931885,0,0.117851130664349,0,0,0,0.201184466481209,1,0,1,0,2,1,0,0,0,7.39734125137329,4.8256983757019,1,0,439.373596191406,0,3.92647814750671,17.9821853637695,0.75,0.200000002980232,0.577350258827209,0,2.76934242248535,0,14.6963911056519,1.70914804935455,1.15470051765442,2.0799458026886,19.4749088287354,2,1.27880835533142,13.02907371521,0.587764322757721,8.66661834716797,0.343443363904953,0,0.428571432828903,199.050003051758,0.5,132,0,0,0,0.142258897423744,0,0,566.236938476562,1.65096366405487,0,0,742.5517578125,4.32192802429199,6.22108602523804,0.079056940972805,0,0,1,0,3.5453724861145 -InChI%3D1S%2FC5H9NO%2Fc7-6-5-3-1-2-4-5%2Fh7H%2C1-4H2,1.87333452701569,32.5900001525879,0,0,1.32213497161865,0.20412415266037,4,0.883113861083984,0,290.658325195312,0,0,50.3468284606934,0.182514071464539,0,0.111803397536278,0.0500000007450581,0,0,0,0.492799282073975,0,0,0,0,0.594861328601837,0,0,0.20412415266037,0,0,1,0.208113878965378,1,0.0559016987681389,0.238415777683258,0,0.025000000372529,44,5.14285707473755,0,0,0.0500000007450581,0,0,0,0,2.34375,0,0,1.1851851940155,0,0.144337564706802,0,0,0,0.102062076330185,0,0,0,0,0,4,0,0,0,5.11288404464722,3.4318516254425,1,0,123.924812316895,0,2.55873084068298,8.13445663452148,1,4.24264049530029,0,0,2.05209517478943,0,7.719651222229,2.82842707633972,0,1.41861128807068,8.66446208953857,0,0.492799282073975,4.99655437469482,0.20412415266037,2.66418385505676,0,0,0.5,214.020004272461,0,43,0,0,0,0.102062076330185,4,0,275.244934082031,0,0,0,332.517974853516,3.80735492706299,4.22285413742065,0.125,0,1,0,0,2.63071346282959 -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%2C1H3,5.4960994720459,12.4700002670288,0,0,3.62700366973877,0.810617208480835,26,2.43783378601074,0,1435.625,0,0,1542.24584960938,1.68254327774048,0,0.497566133737564,0.754867374897003,0,0.117851130664349,0,1.83813297748566,0,0.424824833869934,0.0912870913743973,0,2.53463435173035,0,0,3.28742074966431,1,0,0,1.02442514896393,0,0.0641500279307365,1.22328150272369,0,0.0357750318944454,406,17.3553714752197,0,0,1.46049082279205,0,0,0,0,9.90397834777832,0,0,6.328125,0,0,1,1,0,0.20412415266037,1,0,0,0,5,12,0,1,0,14.9160032272339,10.2920246124268,0,0,1732.89318847656,0,8.34716320037842,29.8472099304199,1,19.996166229248,2.95595955848694,0,6.58003330230713,0,25.1144771575928,11.8647785186768,1.19055080413818,5.06657266616821,30.6127548217773,2,4.03001117706299,30.3243846893311,2.12191319465637,28.3983058929443,1.40283596515656,1,0.5,1516.03002929688,0.793700516223907,1046,0,0,0,0.144337564706802,4,0,1308.46594238281,0,0,0,1773.15185546875,5.39231729507446,13.1686353683472,0,0,0,10,0,7.84575653076172 -InChI%3D1S%2FC2H3F%2Fc1-2-3%2Fh2H%2C1H2,0.154303357005119,0,0,0,0,0,0,0,0,25.1212348937988,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,3,1,0,0,0,0,2,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2.70710682868958,1.41421353816986,0,0,0,0,0.70710676908493,4.50204420089722,1,0,1,0,0,1,2.58178520202637,0,0,0,1.58178508281708,0,0,0,0,0,0,0,0.5,19.0100002288818,0,4,0,0,0,0,0,0,36.8776245117188,0,0,0,10.5563592910767,2.58496260643005,1.66242146492004,0,0,0,0,0,0.626466155052185 -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%2C1-5H3,7.22648334503174,29.5400009155273,4.94730091094971,1.40244388580322,5.30542707443237,1.86007499694824,43,3.75798892974854,0.0680413842201233,2404.97509765625,0,0.102062076330185,4307.9072265625,2.87208461761475,0,1.13878762722015,1.61739206314087,0.0510310381650925,0.733593225479126,0,4.4484715461731,0,0.896752774715424,0.437412559986115,0.5,7.1388635635376,0,0.0487520806491375,11.5645866394043,1,0,0,2.78597950935364,0,0.0641500279307365,3.80039072036743,0,0.0320750139653683,337,22.2908096313477,0,0,5.31056833267212,1.96161246299744,0,1,0,10.518627166748,0,0,5.51770114898682,0,0,1,0,0,0.20412415266037,5,0,0,1,3,14,0,2,0,19.1564903259277,12.4127569198608,0,0,4062.88598632812,0,10.9423856735229,27.9089260101318,1,18.9434337615967,10.4634714126587,1,8.55290412902832,0,28.4948310852051,17.9223556518555,6.55764675140381,6.90863037109375,39.4352073669434,2,6.07832908630371,44.8266448974609,3.75096321105957,53.8232002258301,2.57867336273193,2,0.5,2714.03002929688,3.51675915718079,1436,3.49413561820984,0,0,0.102062076330185,2,0,2040.91125488281,0,0,0,3439.95874023438,5.70043992996216,16.6061267852783,0,0,1,10,0,9.36112594604492 -InChI%3D1S%2FC12H24N2O%2Fc15-13-14-11-9-7-5-3-1-2-4-6-8-10-12-14%2Fh1-12H2,4.57084655761719,32.6699981689453,0,0,3.19792556762695,0.20412415266037,17,2.19630146026611,0,828.443725585938,0,0,901.614990234375,1.5070766210556,0,0.100000001490116,1.03317749500275,0,0,0,0.492799282073975,0,0.70759528875351,0,0,0.594861328601837,0,0,0.492799282073975,1,0,0,0.182246178388596,1,0,0.207735031843185,0,0,196,13.0666666030884,0,0,0.182246178388596,0,0,0,0,9.2421875,0,0,6.97577857971191,0,0,0,0,0,0,0,0,0,0,2,10,0,0,0,10.7697381973267,7.43185186386108,0,1,903.368896484375,0,5.38715791702271,16.4944458007812,0.333333343267441,22.045597076416,0,1,4.05209493637085,0,16.2458248138428,0,0,2.83282470703125,17.2182064056396,0,1.98017168045044,18.3289241790771,1.38397324085236,18.3289241790771,0.967147946357727,0,0.25,1311.03002929688,0,397,0,0,0,0,12,0,807.391662597656,0,0,0,878.677368164062,4.90689039230347,9.78795719146729,0,0,0,0,0,6.51502990722656 -InChI%3D1S%2FC10H8N4%2Fc11-8-5-4-7-10%2813-8%2914-6-2-1-3-9%2814%2912-7%2Fh1-6H%2C%28H2%2C11%2C13%29,4.03563022613525,53.7000007629395,0,0,3.03204846382141,0.894173979759216,21,2.30143904685974,0,1048.50622558594,1,0,908.9033203125,1.7593674659729,1,0.373114615678787,0.964741766452789,0,0.191638320684433,0,2.1363730430603,0,0.627107620239258,0.0624419040977955,0,3.67258810997009,0,0,5.36710071563721,0,0,0,0.833893179893494,0,0.152684703469276,1.28761970996857,0.63245552778244,0.204293206334114,166,9.2421875,0,2,1.66501545906067,0,0,1,0,3.53875231742859,0,0,1.546875,0,0.0785674229264259,0,0,0.25,0.37359693646431,0,0,0,0,3,6,0,0,0,9.54360580444336,6.84333658218384,0,1,1335.88134765625,0,6.28625202178955,15.4399518966675,0.75,5.41658639907837,0,0,5.43360376358032,0,17.3294811248779,8.90622711181641,0,4.78612565994263,25.5756320953369,3,4.15251350402832,23.1880264282227,2.7225456237793,16.3570995330811,1.9376163482666,0,0.428571432828903,718.039978027344,2.80396580696106,272,0,0,2,0.648104131221771,6,0,878.319519042969,0.333333343267441,0,0,1510.97058105469,4.80735492706299,8.1370677947998,0.025000000372529,0,1,0,1,5.27131509780884 -InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,4.15168046951294,0,0,0,4.0044116973877,1.15470051765442,21,2.00220584869385,0,1287.06384277344,0,0,845.620544433594,1.00110292434692,0,0.85042005777359,0.45367643237114,0,0.666666686534882,0,3.64273452758789,0,0.120535716414452,0.482142865657806,0,4.97606754302979,0,0,7.01965713500977,0,0,0,2.77899146080017,0,0.015625,3.65978360176086,0,0.106302507221699,102,10.0833330154419,0,0,4.78164720535278,0,0,0,0,3.3950617313385,0,0,1.5625,0,0,0,6,0,0.0370370373129845,0,0,0,0,0,6,0,0,0,9.46410179138184,5.46410179138184,0,0,1744.31628417969,0,5.154700756073,58.2765197753906,0.25,0,0,0,4.97606754302979,0,23.7104244232178,0,0,2.87293410301208,41.4208488464355,6,1.65868926048279,90.6973724365234,0.829344630241394,69.986946105957,0.222222223877907,0,0.200000002980232,12.0600004196167,9.12546539306641,174,0,0,0,0.222222223877907,0,0,1112.02917480469,0,0,0,1797.39135742188,4.58496236801147,9.80336093902588,0,0,0,0,0,4.90168046951294 -InChI%3D1S%2FC39H59Cl2NO2%2Fc1-27%282%297-6-8-28%283%2934-15-16-35-33-14-11-30-26-32%2817-19-38%2830%2C4%2936%2833%2918-20-39%2834%2C35%295%2944-37%2843%2925-29-9-12-31%2813-10-29%2942%2823-21-40%2924-22-41%2Fh9-13%2C27-28%2C32-36H%2C6-8%2C14-26H2%2C1-5H3,16.6085777282715,29.5400009155273,7.5461630821228,2.24225974082947,13.2548694610596,3.69371318817139,79,10.9536046981812,0.235702261328697,4542.79345703125,0,0.203263133764267,6702.08447265625,8.23471736907959,0,3.03668212890625,6.18428897857666,0.219913199543953,1.10567438602448,0,8.62204551696777,0,4.45480728149414,0.972487211227417,0.5,14.8657922744751,0,0.179558381438255,20.7547798156738,1,0,1,7.09309577941895,0,0.399425983428955,12.0242528915405,0,0.893241763114929,1761,35.3107643127441,1,0,16.3666038513184,1.54697179794312,0,1,0,15.4799995422363,0,0,7.84765625,0,0.0833333358168602,1,2,0,0.47696790099144,5,1,0,2,9,18,0,7,0,31.4845523834229,21.0837211608887,0,0,7348.12646484375,0,19.522518157959,61.3344345092773,0.923076927661896,0,12.0341920852661,1,16.3239517211914,0,53.398307800293,38.9654388427734,8.45406913757324,14.0724639892578,76.6710510253906,2,11.1420593261719,85.8773727416992,8.44656085968018,87.6298675537109,6.51268815994263,7,0.479999989271164,9557.0498046875,9.73582553863525,8379,5.75059032440186,0.25,0,1.06582605838776,16,0,3793.55859375,0,0,0,6729.41943359375,6.45943164825439,29.7734088897705,0.0833333358168602,0,2,4,0,19.0037002563477 -InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,1.83915197849274,0,0,0,1.25107300281525,0.20412415266037,7,0.713712811470032,0,395.764465332031,NA,0,118.681030273438,0.407100260257721,NA,0.117851130664349,0.123928338289261,0,0,0,0.492799282073975,NA,0.0453609228134155,0,0,0.594861328601837,NA,0,0.492799282073975,NA,NA,0,0.253933906555176,NA,0.0320750139653683,0.253933906555176,0,0.0226804614067078,60,6.125,0,NA,NA,0,0,0,0,3.11111116409302,NA,0,1.79999995231628,0,0,NA,NA,0,0.102062076330185,1,0,NA,0,1,6,NA,1,0,5.81999111175537,3.9318516254425,NA,0,321.839263916016,0,2.91228413581848,8,0.666666686534882,7.73231601715088,2.00414514541626,NA,2.30209517478943,NA,8,3.96540641784668,0.5,1.59538793563843,9,1,1.10517168045044,7,0.348461717367172,3,0.144337564706802,0,0.400000005960464,268,0,64,0,0,NA,0.0721687823534012,1,0,380.579162597656,0,0,0,444.308013916016,4,5.09385824203491,0,NA,0,5,NA,2.97134375572205 -InChI%3D1S%2FC6H6N2O3%2Fc7-5-3-4%288%2810%2911%291-2-6%285%299%2Fh1-3%2C9H%2C7H2,2.00022840499878,92.0699996948242,0,0,1.22193264961243,0.971404492855072,14,0.655478417873383,0,494.47607421875,0,0,258.149932861328,0.391900688409805,0,0.259686440229416,0.137391626834869,0,0.333333343267441,0.721124768257141,2.12630128860474,1,0.0325636155903339,0.0339391753077507,0,2.02068448066711,0,0,2.72215032577515,0,0,0,0.42304253578186,0,0.0240562614053488,0.36538901925087,0,0.0354054644703865,99,9.09090900421143,0,0,0.359964996576309,0,0,0,1,3.59999990463257,0,0,2.21453285217285,0,0,0,0,0.25,0.0680413842201233,0,0,0,0,0,6,0,0,0,8.43072128295898,5.10906076431274,1,0,535.416198730469,0,4.7717170715332,14.0433835983276,1,1.65096366405487,0,2,3.58154726028442,0,12.7713947296143,5.85380077362061,0,2.19468545913696,17.767578125,3,1.74405467510223,17.2107582092285,0.978095650672913,10.3528184890747,0.336287319660187,0,0.5,179.050003051758,1.65096366405487,152,0,0,0,0.175366476178169,0,0,444.094177246094,0,0,0,636.739379882812,4.45943164825439,5.52032470703125,0,0,0,3,0,2.83907103538513 -InChI%3D1S%2FC7H6N4O3S%2Fc8-10-7-9-4%283-15-7%295-1-2-6%2814-5%2911%2812%2913%2Fh1-3H%2C8H2%2C%28H%2C9%2C10%29,3.43533277511597,138.139999389648,0,0,2.42537569999695,1.03745746612549,18,1.62788236141205,0,991.879455566406,1,0,866.182556152344,0.845230400562286,0,0.35037836432457,0.508405804634094,0,0.25,0.5,2.38468384742737,1,0.251451313495636,0.0239986199885607,0.666666686534882,3.01090502738953,0,0,3.33648824691772,0,0,0,0.661933183670044,0,0.111281804740429,0.826438367366791,1.15470051765442,0.119003258645535,215,11.484375,0,1,0.70060408115387,0,0,0,1,4.88842964172363,1,0,2.57142853736877,0,0.235702261328697,0,0,0.125,0.287457466125488,0,0,1,0,2,4,0,0,0,10.8364992141724,7.20270872116089,0,0.338061690330505,993.441223144531,0,6.42463445663452,24.89111328125,0.800000011920929,1.31037068367004,0,2,5.28236150741577,0,22.1354160308838,5.69378614425659,0,3.99895071983337,31.9098377227783,4,2.63897085189819,26.0728435516357,2.04432225227356,22.8837566375732,1.077632188797,0,0.444444447755814,274.079986572266,2.52506470680237,384,0,0,0,0.499262422323227,0,0,858.672119140625,0.5,0,0,1340.83959960938,4.90689039230347,8.15331840515137,0.113077633082867,0,0,3,0,4.75172996520996 -InChI%3D1S%2FC26H29NO%2Fc1-4-25%2821-11-7-5-8-12-21%2926%2822-13-9-6-10-14-22%2923-15-17-24%2818-16-23%2928-20-19-27%282%293%2Fh5-18H%2C4%2C19-20H2%2C1-3H3,7.11527252197266,12.4700002670288,0,0,4.7902660369873,1.35956633090973,41,3.34842014312744,0,2396.72265625,0,0,3506.79736328125,2.30556273460388,0,0.78515750169754,1.23510336875916,0,0.224513411521912,0,2.9704258441925,0,0.767329394817352,0.0932265371084213,0,5.04136896133423,0,0,7.260573387146,1,0,0,1.40484130382538,0,0.0919278040528297,1.96607422828674,0,0.0573041327297688,644,22.6800003051758,0,0,2.39179992675781,0.454280138015747,0,0,0,12,0,0,6.76000022888184,0,0,1,0,0,0.287457466125488,3,2,0,0,3,16,0,3,0,19.7693748474121,13.6858720779419,0,0,3515.61865234375,0,11.5511894226074,29.1344566345215,1,28.786205291748,6.99716281890869,0,9.24487113952637,0,31.1627388000488,29.4478054046631,2.81658959388733,7.76180648803711,40.1624603271484,4,6.39319515228271,42.2176513671875,4.03773736953735,44.1624603271484,3.02909231185913,0,0.5,2725.02001953125,6.53404712677002,2141,0,0,0,0.22488921880722,3,0,2078.65356445312,0,0,0,3232.0029296875,5.80735492706299,17.0596866607666,0,0,2,14,0,9.9068489074707 -InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,1.96396100521088,0,0,0,1.92857146263123,0,1,0,0,184.801040649414,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,14,4,0,0,0,0,0,0,0,3,0,0,4,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,3.41421365737915,1.91421353816986,0,0,42.9221534729004,0,1,90.5161819458008,0.5,1,0,0,0.5,0,14.3053512573242,0,0,0,13.3053512573242,0,0,44.2580909729004,0,0,0,0,0.333333343267441,37.0200004577637,0,10,0,0,0,0,2,0,231.67333984375,0,0,0,111.886520385742,3,5.34213542938232,0,0,0,0,0,3.27746033668518 -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%29,6.54668951034546,46.5299987792969,3.04661583900452,1.41421353816986,3.6277871131897,2.87827062606812,24,1.9515814781189,0.40824830532074,1334.72595214844,0,0.20412415266037,1248.18127441406,1.29303812980652,0,2.25885272026062,0.654129087924957,0.364507406949997,0.873700141906738,0.5,4.65575790405273,0,0.438279777765274,0.248154699802399,0.666666686534882,4.4578537940979,0,0.0186339002102613,5.38220500946045,0,0,0,2.33361291885376,0,0.363080412149429,2.13516902923584,0,0.332137167453766,292,14.4099721908569,0,0,2.20566248893738,0.5,0.20412415266037,1,0,4.83555555343628,0,0.526099443435669,3.32179927825928,0,0.235702261328697,1,2,0,0.534517824649811,2,0,0,2,2,7,0,3,0,13.5520420074463,8.22198104858398,1,0,1475.34790039062,0,8.92741012573242,35.7489128112793,1,4.25141477584839,1.99053585529327,1,6.22370290756226,0,24.2318420410156,8.66465663909912,2.00788974761963,3.81488442420959,45.6188163757324,2,3.0507926940918,31.4449653625488,1.79766476154327,28.8032245635986,1.38413953781128,1,0.5,783.049987792969,1.77103018760681,660,2.77290391921997,0.142857149243355,0,0.611966192722321,1,0.20412415266037,1129.82739257812,0,0,0.564972102642059,1690.16064453125,5.16992521286011,11.6253547668457,0.231455028057098,0,1,4,0,6.3803915977478 -InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,0.61237245798111,12.5299997329712,0,0,0,0,0,0,0,43.8190040588379,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,1.33333337306976,0,0,0,0,0.353553384542465,0,0,0.222222223877907,0,0,0,0,0,1,0,0,0,0,0,0,0,2,0,0,0,0,2.12132024765015,1.5,0,0,0,0,1.06066012382507,3.77446913719177,0,1,0,0,0,0,3.66418385505676,0,0,0,0,0,0,0,0,0,0,0,0,43.0099983215332,0,3,0,0,0,0,1,0.20412415266037,43.9687728881836,0,0,0,0,2.58496260643005,1.8224618434906,0,0,0,0,0,1.07735025882721 -InChI%3D1S%2FC15H23ClO4S%2Fc1-12%2820-21%2817%2919-10-9-16%2911-18-14-7-5-13%286-8-14%2915%282%2C3%294%2Fh5-8%2C12H%2C9-11H2%2C1-4H3,6.55531740188599,63.9700012207031,1.61683428287506,2.37841415405273,3.33365607261658,2.29183745384216,26,2.01282811164856,0.288675129413605,1402.04064941406,0,0.144337564706802,1376.66442871094,1.16123831272125,0,1.62704074382782,0.648410320281982,0.25,0.433012694120407,0,3.03647613525391,0,0.389376282691956,0.25,1.10520946979523,3.69977879524231,0,0.0833333358168602,3.85086345672607,0,0,0,1.62727224826813,0,0.0277777779847383,1.62129259109497,0,0.0252291187644005,449,19.0476188659668,0,0,1.37304413318634,1.41421353816986,0,0,0,9.20918369293213,0,0,7.70511293411255,0,0,3,1,0,0.0833333358168602,4,0,0,1,7,6,0,1,0.965489387512207,15.8804693222046,9.82471752166748,0,0,1619.93371582031,0,9.24929904937744,37.9383811950684,1,5.152099609375,5.26461935043335,1,5.99442720413208,0,31.9493045806885,7.09485530853271,3.03957056999207,4.31254386901855,37.6072654724121,2,3.04027652740479,37.040454864502,1.9871152639389,35.0936393737793,1.31400775909424,1,0.5,1516.06005859375,0.793700516223907,1158,0.987950623035431,0,0,0.100592233240604,3,0,1296.94567871094,0,0,0,1775.57885742188,5.39231729507446,14.1420679092407,0,0,0,4,0,7.93791484832764 -InChI%3D1S%2FC4H8N2O2%2Fc7-4-1-2-6%283-4%295-8%2Fh4%2C7H%2C1-3H2,1.93677878379822,52.9000015258789,0,0,1.2574051618576,0.492799282073975,6,0.798048555850983,0,303.031890869141,0,0,64.0921096801758,0.251166790723801,0,0.229099437594414,0.0438742600381374,0,0,0.200000002980232,0.837103664875031,0,0,0,0,1.10144436359406,NA,0,0.819035589694977,1,0,0,0.318292647600174,1,0.0816496610641479,0.349026501178741,0,0.0349240861833096,59,6.125,0,0,0.14570227265358,0,0,0,0,2.51999998092651,0,0,1.48760330677032,0,0.117851130664349,0,0,0,0.201184466481209,0,0,0,0,2,2,0,0,0,5.98312759399414,3.82569861412048,1,1,167.328231811523,0,3.19249796867371,10.2689142227173,0.666666686534882,1.88988161087036,0,1,2.38076686859131,0,9.57791614532471,2.38110160827637,0,1.69574868679047,11.8823909759521,0,0.922589004039764,7.88211250305176,0.284517794847488,4.21764993667603,0,1,0.400000005960464,200.039993286133,0,63,0,0,0,0.16666667163372,3,0,277.965454101562,0,0,0,369.900695800781,4,4.44855976104736,0.0912870913743973,0,0,0,0,2.58972525596619 -InChI%3D1S%2FC7H14N4O4%2Fc1-11%2810-15%297%2814%299-4-2-3-5%288%296%2812%2913%2Fh5H%2C2-4%2C8H2%2C1H3%2C%28H%2C9%2C14%29%28H%2C12%2C13%29,2.87393641471863,128.580001831055,0,0,1.65558159351349,1.04044008255005,17,0.75258082151413,0,595.547302246094,0,0,465.187927246094,0.387283235788345,0,0.315277129411697,0.18934066593647,0,0.402368932962418,0.984629690647125,2.41421365737915,0,0.0995018929243088,0.0415165759623051,0,1.70710682868958,0,0,1.49162459373474,1,0,0,0.478459000587463,2,0,0.300994545221329,0.31622776389122,0,218,15,0,0,0.222132593393326,0,0,1,1,8.18685150146484,0,0,6.97577857971191,0,0,0,0,0.142857149243355,0,1,0,0,0,1,3,0,0,0,11.8449354171753,6.98526954650879,2,1.41421353816986,619.081665039062,0,5.86857414245605,19.5378284454346,1,2.38110160827637,0.608220219612122,2,4.32235813140869,0,16.7406558990479,3.63971734046936,0.622369885444641,1.95284569263458,21.2899646759033,0,1.09341299533844,21.6776790618896,0.655150592327118,14.9889516830444,0.444619983434677,1,0.5,574.080017089844,0.965489387512207,460,0,0,0,0,3,0,575.878845214844,0.333333343267441,0,0,673.410461425781,4.90689039230347,8.32858562469482,0,0,2,0,0,4.2748236656189 -InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,0.738165259361267,53.310001373291,0,0,0.281056076288223,0.40824830532074,3,0.136718511581421,0,124.140464782715,0,0,37.2463722229004,0,1,0.0456435456871986,0,0,0,0,0.288675129413605,0,0,0,0.5,0.288675129413605,0,0,0,0,0,0,0.0322748608887196,0,0,0.0322748608887196,0,0,31,6,0,0,0,0,0,0,0,3.20000004768372,0,0,5.33333349227905,0,0,1,0,0,0,1,0,0,0,2,0,0,0,0,4.99156379699707,2.77005553245544,1,0,67.5381774902344,0,2.18252205848694,7.90892601013184,1,0,1,0,0.866025388240814,0,6.16246128082275,0.5,0.333333343267441,0.577350258827209,7.21349287033081,0,0,3.49827718734741,0,2.49827718734741,0,0,0.5,114.029998779297,0,32,0,0,0,0,1,0,139.028106689453,0,0,0,112.48445892334,3.58496260643005,3.56256866455078,0,0,1,0,0,1.67351281642914 -InChI%3D1S%2FC5H3Cl3O3%2Fc6-2-1%283%287%298%294%289%2911-5%282%2910%2Fh3-4%2C9H,3.30191802978516,46.5299987792969,0,0,1.99519336223602,1.10829901695251,15,1.4388974905014,0,754.069885253906,0,0,465.803527832031,0.41897264122963,0,0.690595030784607,0.149182513356209,0,0.389911323785782,0.25,2.43893313407898,0,0.0609925277531147,0.193225711584091,1,4.13089609146118,0,0,4.53416681289673,0,0,1,1.25095081329346,0,0.0756222903728485,1.79763448238373,0,0.106373578310013,82,9.09090900421143,0,0,1.4119508266449,0,0,1,0,3.1640625,0,0,1.60000002384186,0,0.0785674229264259,1,3,0,0.281063169240952,0,1,0,0,2,0,0,0,0,8.59385776519775,5.03658103942871,1,0,822.538330078125,0,4.8707537651062,36.4616661071777,0.666666686534882,0,0,1,3.67512702941895,0,18.1835803985596,0,0,3.11997675895691,34.3970108032227,0,1.42437958717346,34.5669479370117,0.507867813110352,46.0954704284668,0.181443691253662,2,0.400000005960464,86.0599975585938,6.33538293838501,142,0,0,0,0.462506860494614,0,0,663.4755859375,0,0,0,1014.21484375,4.45943164825439,7.32009077072144,0.0294627826660872,0,3,0,0,3.85575366020203 -InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,2.93761372566223,18.4599990844727,0,0,1.9756555557251,0.537457466125488,14,1.38513076305389,0,692.272216796875,0,0,485.552154541016,0.811331570148468,0,0.235702261328697,0.448507010936737,0,0.0833333358168602,0,1.32770919799805,0,0.258580714464188,0.0138888889923692,0,2.12406396865845,0,0,2.34669089317322,0,0,0,0.473270982503891,0,0.0580769516527653,0.643812596797943,0,0.0647992268204689,140,8.59171581268311,0,0,0.595945954322815,0,0,0,0,3.80622839927673,0,0,1.85950410366058,0,0.117851130664349,2,0,0,0.234708055853844,1,0,0,0,1,7,0,1,0.5,8.38890552520752,5.89817810058594,0,0,735.337097167969,0,4.91881608963013,13.5489377975464,0.75,5.57554531097412,1.86186528205872,0,4.09520864486694,0,14.3283681869507,8.83114051818848,0.669432938098907,3.47019290924072,19.1028366088867,3,2.41545534133911,15.3283681869507,1.60457706451416,10.9962759017944,1.09054040908813,0,0.428571432828903,493.019989013672,1.65096366405487,197,0,0,0,0.310301214456558,3,0,613.731811523438,0,0,0,906.129028320312,4.58496236801147,7.16986751556396,0.0294627826660872,0,0,3,0,4.28429269790649 -InChI%3D1S%2FC6H14NO4P%2Fc1-9-12%288%2C10-2%297-3-5-11-6-4-7%2Fh3-6H2%2C1-2H3,2.95885109901428,57.810001373291,0,0,2.30001139640808,0.946923434734344,17,1.42065024375916,0.144337564706802,427.469512939453,0,0.0721687823534012,330.342681884766,0.755653738975525,0,0.345816493034363,0.267437011003494,0.0204226281493902,0.27629292011261,0,2.53098368644714,0,0.145783588290215,0.0750375315546989,1.10520946979523,3.33875107765198,0,0.0102113140746951,2.81245803833008,1,0,0,0.899712860584259,0,0.0456435456871986,1.14263474941254,0,0.0306339431554079,110,10.0833330154419,0,0,0.889906346797943,0.25,0,0,0,4.296875,0,0,2.25,0,0,3,0,0,0.102062076330185,2,0,0,0,4,0,0,0,0.814325273036957,9.02709770202637,5.72649192810059,0,0,516.661315917969,0,4.69607067108154,21.1082782745361,1,3.30192732810974,1.78885436058044,1,4.20612525939941,0,22.97389793396,0,0,2.62686228752136,27.2957172393799,0,1.65775752067566,24.3644351959229,0.739198923110962,16.4278030395508,0.450523793697357,0,0.5,544.059997558594,0,190,0,0,0,0.0510310381650925,4,0,389.048645019531,0,0,0,549.478698730469,4.58496236801147,7.57979011535645,0,0,0,0,0,4.14844751358032 -InChI%3D1S%2FC16H23NO6%2Fc1-9-13%2818%2923-11-5-7-17-6-4-10%2812%2811%2917%298-22-14%2819%2916%283%2C21%2915%289%2C2%2920%2Fh4%2C9%2C11-12%2C20-21H%2C5-8H2%2C1-3H3,7.00038242340088,96.3000030517578,1.87071561813354,3.53277564048767,5.6314845085144,2.87230467796326,46,3.52458190917969,0.288675129413605,1959.95495605469,0,0.807403862476349,2827.59301757812,2.02473974227905,0,1.50612664222717,1.29426538944244,0.120451420545578,2.18678307533264,1.48674774169922,8.25269508361816,0,0.875118315219879,0.706518411636353,2.16654777526855,11.2403783798218,0,0.188876554369926,14.3357944488525,1,0,1,3.62115693092346,0,0.225366085767746,4.28412199020386,0,0.301487296819687,330,17.8111991882324,1,0,4.32974195480347,0.908560276031494,0,2,0,6.06374979019165,0,0,2.80612254142761,0,0.19245009124279,2,0,0,0.383276641368866,3,1,0,2,6,3,0,3,0.200000002980232,16.9911994934082,10.6587209701538,2,0,3046.30200195312,0,10.9357242584229,28.0068016052246,0.600000023841858,4.13085174560547,2.3812210559845,2,9.97908401489258,0,28.1552925109863,9.94646644592285,4.92707490921021,6.97664308547974,46.530876159668,0,4.65696096420288,55.6848983764648,3.45383548736572,53.1272735595703,2.65693283081055,3,0.375,1798.06994628906,5.68821859359741,993,4.27395868301392,1,0,0.594116032123566,4,0,1618.41186523438,0,0,0,2959.74145507812,5.52356195449829,13.6124620437622,0.127240225672722,0,3,0,0,7.91417598724365 -InChI%3D1S%2FC10H13N3O%2Fc14-12-13-7-2-1-5-10%2813%299-4-3-6-11-8-9%2Fh3-4%2C6%2C8%2C10H%2C1-2%2C5%2C7H2,3.54266023635864,45.560001373291,0,0,2.64860916137695,0.469416111707687,19,1.9258975982666,0,897.375,0,0,807.296020507812,1.35407280921936,0,0.26916179060936,0.594136595726013,0,0.136082768440247,0,1.42949759960175,0,0.330793380737305,0.0592965446412563,0,2.47093868255615,NA,0,3.28537702560425,1,0,0,0.674624979496002,1,0.0893949195742607,0.988320231437683,0,0.0754867568612099,164,10.5155553817749,0,1,1.13762044906616,0,0,0,0,5.18559551239014,0,0,2.53439998626709,0,0,0,0,0,0.185395404696465,0,0,0,0,3,6,0,1,0,9.80311870574951,6.91501474380493,0,1,1099.17687988281,0,5.51472949981689,15.8544330596924,0.75,9.53586959838867,0,1,4.74757766723633,0,16.5781955718994,7.35996675491333,0,3.92613959312439,20.7167625427246,1,3.11477899551392,20.9936656951904,1.60593521595001,18.1871910095215,1.0577198266983,1,0.428571432828903,602.039978027344,1,295,0,0,0,0.165963649749756,4,0,787.172546386719,0.200000002980232,0,0,1167.22265625,4.80735492706299,7.9650673866272,0,0,0,4,0,4.91433906555176 -InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,1.65470051765442,0,0,0,0.940455734729767,0.288675129413605,5,0.534377872943878,0,320.438293457031,NA,0,36.9196434020996,0.303561210632324,NA,0.16666667163372,0.0641500279307365,0,0,0,0.40824830532074,NA,0,0,0,0.433012694120407,NA,0,0.40824830532074,NA,NA,0,0.19245009124279,NA,0.0320750139653683,NA,0,0.0320750139653683,45,5.14285707473755,0,NA,NA,0,0,0,NA,2.34375,NA,0,1.5,0,0,NA,NA,0,0.102062076330185,1,0,NA,0,1,5,NA,1,0,5.11288404464722,3.3938467502594,NA,0,213.793838500977,0,2.74318218231201,7,0.333333343267441,6.08364343643188,1.85053586959839,NA,1.89384686946869,NA,7,3.04182171821594,1,1.30671286582947,8,1,0.901047587394714,5,0.20412415266037,1,0,0,0.25,183,0,42,0,0,NA,0.102062076330185,0,0,310.962677001953,0,0,0,355.858245849609,3.80735492706299,4.38675117492676,0,NA,0,5,NA,2.41068363189697 -InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,3.20495796203613,40.4599990844727,4,0,3.6167619228363,0.70710676908493,12,1.89259576797485,0.125,622.653137207031,0,0,225.708770751953,0,0,0.70710676908493,0,0.125,0,0.25,2.12132024765015,0,0,0,0,2.62132024765015,2,0,0,0,0,0,2.5574369430542,0,0,3.27932834625244,0,0,48,9,0,0,0,0,0,0,0,3.92000007629395,0,0,2,0,0,0,0,0,0,0,0,0,1,4,0,0,0,0,7.3284273147583,4.24264049530029,2,0,653.450317382812,0,2.91421365737915,97.0651168823242,1,3,0,0,3,0,19.9695358276367,0,0,1.5,21.9695358276367,0,0,47.9086036682129,0,81.4804611206055,0,0,0.5,252.039993286133,0,88,0,0,0,0,4,0,602.619079589844,0,0,0,749.134826660156,4.16992521286011,8.15077590942383,0,0,0,0,0,4.82412958145142 -InChI%3D1S%2FC12H15ClO3%2Fc1-4-15-11%2814%2912%282%2C3%2916-10-7-5-9%2813%296-8-10%2Fh5-8H%2C4H2%2C1-3H3,4.22319841384888,35.5299987792969,1.48550200462341,1.88988161087036,2.20563387870789,1.74740028381348,21,1.26981544494629,0.20412415266037,941.813537597656,0,0.144337564706802,891.785461425781,0.832979381084442,0,0.956938564777374,0.288463473320007,0.102062076330185,0.492799282073975,0,3.12545800209045,0,0.19760462641716,0.0756873562932014,0.816496610641479,3.51371598243713,0,0.0170103460550308,4.50476217269897,0,0,0,1.03552746772766,0,0.0277777779847383,1.05181860923767,0,0.0428372696042061,236,14.0625,0,0,1.09878897666931,0.814325273036957,0,1,0,6.07438039779663,0,0,4.42361116409302,0,0,2,1,0,0.0833333358168602,3,0,0,1,4,6,0,1,0.333333343267441,12.1817979812622,7.45352554321289,0,0,1113.06481933594,0,7.00832557678223,26.0361614227295,1,3.30917620658875,3.27931785583496,1,5.00595092773438,0,19.6121978759766,6.24414920806885,2.30619406700134,3.30219078063965,29.334680557251,2,2.51620221138,28.7770557403564,1.13288927078247,20.6121978759766,0.835861206054688,0,0.5,721.039978027344,0.793700516223907,468,1.39247667789459,0,0,0.142258897423744,1,0,855.650634765625,0,0,0,1228.58508300781,5,10.3751459121704,0,0,1,4,0,5.45059251785278 -InChI%3D1S%2FC18H15N3O%2Fc1-21%2820-22%2916-10-7-14%288-11-16%296-9-15-12-13-19-18-5-3-2-4-17%2815%2918%2Fh2-13H%2C1H3,4.94745016098022,45.560001373291,0,0,3.52734279632568,1.07590913772583,33,2.29762434959412,0,1655.52612304688,0,0,1679.07763671875,1.53420889377594,0,0.490812480449677,0.822062134742737,0,0.253933906555176,0,2.90295052528381,0,0.47557857632637,0.0760234966874123,0,4.27843523025513,0,0,5.36507081985474,1,0,2,1.04592084884644,1,0.0741894543170929,1.24157202243805,0,0.0870464593172073,483,16.84375,2,1,1.27607667446136,0,0,0,0,8.203125,0,0,4.30839014053345,2,0,0,0,0,0.234708055853844,1,0,0,0,1,11,0,3,0,15.3635969161987,10.7751884460449,0,0.63245552778244,2187.44189453125,0,9.14306259155273,23.8544330596924,0.857142865657806,17.3592090606689,1.79623365402222,1,8.00900554656982,0,25.5781955718994,19.2660350799561,0.846259415149689,6.25913381576538,33.7167625427246,3,5.05553340911865,34.8274803161621,3.29430818557739,27.4951095581055,2.38086462020874,0,0.461538463830948,1059.0400390625,3.10267162322998,1191,0,0,0,0.358413755893707,0,0,1435.34948730469,0.0909090936183929,0,0,2219.69262695312,5.45943164825439,12.1780920028687,0,0,0,10,0,6.96660995483398 -InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,2.14031529426575,0,0,0,1.70443499088287,0.288675129413605,4,0.371153742074966,0,289.183959960938,0,0,32.0823135375977,0,0,0.327326834201813,0,0,0,0,0.577350258827209,0,0,0,0,0.288675129413605,0,0,0,0,0,0,0.742307484149933,0,0,0.420848786830902,0,0,29,6,0,0,0,0,0,0,0,3.20000004768372,0,0,3,0,0,0,3,0,0,0,0,0,0,2,1,0,0,0,4.99156379699707,2.80806040763855,0,0,160.229598999023,0,1.92166829109192,29.1382598876953,1,0.5,0,0,1.39384686946869,0,10.8552122116089,2,0,0.288675129413605,12.8069496154785,0,0,23.3289813995361,0,8.71275329589844,0,1,0.5,70.0299987792969,0,31,0,0,0,0,2,0,310.086273193359,0,0,0,263.730133056641,3.58496260643005,5.39324426651001,0,0,0,0,0,3.07471776008606 -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%2C1-3H3,5.26084232330322,NA,0,0,3.32289505004883,1.14982986450195,27,2.08745241165161,0,1441.10620117188,0,0,1631.24694824219,1.49697196483612,0,0.67165869474411,0.818955838680267,0,0.0833333358168602,0,2.10918354988098,0,0.490683525800705,0.0288675129413605,0,2.78713035583496,0,0,3.64454054832458,2,0,0,0.956827700138092,0,0.0526229776442051,1.01747334003448,0,0.0420931950211525,377,17.3553714752197,0,1,1.16747057437897,0.481411129236221,0,0,0,9.20918369293213,0,0,5.9504132270813,0,0,1,0,0,0.185395404696465,3,0,0,0,5,8,0,1,0,15.0791397094727,10.1858720779419,0,0.63245552778244,1821.14318847656,0.333333343267441,8.66006851196289,22.8544330596924,0.833333313465118,15.0166501998901,5.57715082168579,0,6.61106395721436,0,23.9936656951904,11.0710687637329,1.59398782253265,5.00257158279419,30.0212841033936,3,4.16076517105103,29.1874694824219,2.60735750198364,25.8277587890625,1.81965374946594,0,0.454545468091965,1605.0400390625,0.793700516223907,1004,0,0,0,0.176776692271233,3,0,1293.19116210938,0,0,0,1845.3662109375,5.39231729507446,12.99001121521,0,0,0,8,0,7.1244912147522 -InChI%3D1S%2FC8H12F6N2O%2Fc9-7%2810%2C11%293-1-5-16%2815-17%296-2-4-8%2812%2C13%2914%2Fh1-6H2,3.47277474403381,32.6699981689453,3.65134453773499,0,1.86842572689056,3.32544445991516,16,1.11748695373535,0.70710676908493,522.906555175781,0,0,474.558898925781,0.577647268772125,0,0.457040697336197,0.370777666568756,0.0381801761686802,0,0,1.99279928207397,0,0.178276523947716,0,0,2.15552163124084,NA,0,1.41644966602325,1,0,0,0.396531909704208,1,0,0.386255383491516,0,0,250,17,0,0,0.248388692736626,0,0,0,0,7.43801641464233,0,0,12.25,0,0,0,0,0,0,0,0,0,2,4,4,0,0,0,13.5270977020264,7.63895845413208,0,1,533.881530761719,0,8.18005084991455,27.5067100524902,1,6.12046384811401,0,1,3.65564846992493,6,20.736536026001,0,0,2.39472055435181,35.7211837768555,0,1.39384686946869,20.8196353912354,1.18459379673004,19.8196353912354,0.811367690563202,0,0.5,512.090026855469,0,638,0,0.125,0,0,6,0,496.886291503906,0,0,0,610.826477050781,5.08746290206909,8.81310272216797,0,0,0,0,0,4.85602998733521 -InChI%3D1S%2FC13H9NO2%2Fc15-14%2816%2911-5-6-13-10%288-11%297-9-3-1-2-4-12%289%2913%2Fh1-6%2C8H%2C7H2,3.93248343467712,45.8199996948242,0,0,2.98808217048645,1.10549890995026,25,2.24509572982788,0,1227.71899414062,0,0,1134.72314453125,1.57348430156708,0,0.460265100002289,0.917143583297729,0,0.358304977416992,0.5,2.78042793273926,1,0.584113776683807,0.092181496322155,0,4.23468589782715,0,0,5.81259679794312,0,0,0,1.04035484790802,0,0.153896108269691,1.51259577274323,0,0.218667790293694,220,11.1111106872559,0,0,1.74993205070496,0,0,0,0,4.34911251068115,0,0,1.96604943275452,0,0.0785674229264259,0,0,0,0.37359693646431,0,0,0,0,0,9,0,4,0,11.1209554672241,7.75402021408081,0,0,1619.95275878906,0,7.18517684936523,17.9089260101318,1,9.72837352752686,0,2,6.14791107177734,0,19.2731170654297,17.1613941192627,0,5.24543619155884,27.7710227966309,5,4.38310384750366,26.660737991333,3.07494831085205,20.660737991333,2.45021033287048,0,0.5,489.029998779297,5.14592981338501,414,0,0,0,0.619346439838409,1,0,1014.55444335938,0,0,0,1790.99194335938,5,8.51226902008057,0.0441941730678082,0,0,7,0,5.11124610900879 -InChI%3D1S%2FC14H9NO2%2Fc15-8-5-6-11-12%287-8%2914%2817%2910-4-2-1-3-9%2810%2913%2811%2916%2Fh1-7H%2C15H2,4.00885343551636,60.1599998474121,0,0,2.94919228553772,1.21790635585785,31,2.11701822280884,0,1406.08703613281,0,0,1607.01538085938,1.51151514053345,0,0.486962258815765,0.826553225517273,0,0.425380796194077,0.200000002980232,3.28457951545715,0,0.472833603620529,0.100592233240604,0,5.63991785049438,0,0,9.08463096618652,0,0,2,1.05785858631134,0,0.0674590393900871,1.49037802219391,0,0.114565081894398,224,12.055401802063,0,0,1.90745329856873,0,0,0,1,4.59183692932129,0,0,1.96000003814697,0,0,0,0,0,0.188411757349968,0,0,0,0,0,8,0,4,0,11.9911994934082,8.18154048919678,0,0,2140.14892578125,0,7.57633304595947,18.9089260101318,1,6.63059282302856,0,2,6.79351997375488,0,19.8303699493408,17.832727432251,0,5.83452558517456,29.660737991333,5,5.05256223678589,33.9891052246094,3.33814358711243,29.6532897949219,2.21820974349976,0,0.5,512.030029296875,10.4148330688477,452,0,0,0,0.421664476394653,0,0,1161.82775878906,0,0,0,2061.103515625,5.08746290206909,8.93529891967773,0,0,2,7,0,5.26230764389038 -InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,1.21483957767487,66.2399978637695,0,0,0.628162145614624,0.577350258827209,7,0.33919283747673,0,280.227416992188,0,0,72.0808181762695,0.162909939885139,0,0.102456383407116,0.0372678004205227,0,0,0.25,0.741581618785858,0,0,0,0,1.09341299533844,0,0,1.02022004127502,0,0,0,0.110381416976452,0,0.0166666675359011,0.108120687305927,0,0.01490711979568,54,6.125,0,2,0.0786290466785431,0,0,0,0,2.51999998092651,0,0,1.79999995231628,0,0,0,0,0,0.0833333358168602,0,0,0,0,2,1,0,0,0,5.98312759399414,3.78769373893738,2,0,220.843841552734,0,3.37694931030273,10.2689142227173,0.333333343267441,1,0,0,2.19858479499817,0,9.32892513275146,2.14913988113403,0,1.73736357688904,12.6848487854004,2,0.971404492855072,8.66073799133301,0.451184451580048,4.66002702713013,0,0,0.25,88.0400009155273,0.5,61,0,0,0,0.16666667163372,0,0,263.657318115234,0.5,0,0,330.744384765625,4,3.94355487823486,0,0,0,2,0,1.99824130535126 -InChI%3D1S%2FC14H8O3%2Fc15-11-7-3-6-10-12%2811%2914%2817%299-5-2-1-4-8%289%2913%2810%2916%2Fh1-7%2C15H,3.90353107452393,54.3699989318848,0,0,2.9304678440094,1.13996183872223,32,2.1268515586853,0,1375.77209472656,0,0,1632.7060546875,1.47175669670105,0,0.445618152618408,0.791752457618713,0,0.4793361723423,0.646330416202545,3.34963870048523,0,0.462897062301636,0.111964896321297,0,6.15172100067139,0,0,9.69198989868164,0,0,2,1.05523109436035,0,0.0674590393900871,1.53542292118073,0,0.11022587865591,211,12.055401802063,0,0,1.92943596839905,0,0,0,0,4.59183692932129,0,0,1.86555624008179,0,0,0,0,0,0.188411757349968,0,0,0,0,0,8,0,4,0,11.9911994934082,8.19837760925293,1,0,2138.89282226562,0,7.47979211807251,19.3234062194824,0.75,6.74417209625244,0,2,6.85639619827271,0,19.9962768554688,16.8907260894775,0,6.10073471069336,29.9925518035889,5,4.9997992515564,35.6530113220215,3.18302011489868,33.0916633605957,2.25540161132812,0,0.428571432828903,457.029998779297,11.6217460632324,442,0,0,0,0.416858673095703,0,0,1130.69506835938,0,0,0,2025.474609375,5.08746290206909,8.80516242980957,0,0,2,7,0,5.20322227478027 -InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,1.39722466468811,0,0,0,0.701189160346985,0,3,0.377964466810226,0,232.870346069336,0,0,76.0479736328125,0.214285716414452,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,38,6,2,0,0,0,0,0,0,5,0,0,5.33333349227905,0,0,0,2,0,0,0,0,0,0,2,0,0,0,0,4.8284273147583,2.91421365737915,0,0,128.393676757812,0,1.70710682868958,21.4255065917969,0.666666686534882,3.96540641784668,0,0,0.95710676908493,0,8.90347480773926,0,0,0.5,7.90347480773926,0,0.25,6.90347480773926,0,5.90347480773926,0,0,0.400000005960464,91.0199966430664,0,35,0,0,0,0,2,0,264.469085693359,0,0,0,181.012573242188,3.58496260643005,4.83670091629028,0,0,0,0,0,2.7533974647522 -InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,1.13327074050903,30.2099990844727,0,0,0.659336924552917,0.20412415266037,4,0.358319312334061,0,229.107192993164,0,0,39.8707580566406,0.084078885614872,0,0.0680413842201233,0.0185185186564922,0,0,0,0.492799282073975,0,0,0,0.333333343267441,0.594861328601837,0,0,0.20412415266037,0,0,0,0.106345199048519,0,0.0226804614067078,0.100116394460201,0,0.00925925932824612,44,5.14285707473755,1,0,0.0185185186564922,0,0,1,0,2.34375,1,0,1.1851851940155,0,0.144337564706802,0,0,0,0.102062076330185,0,0,0,0,1,3,0,0,0,5.11288404464722,3.4318516254425,0,0,100.654312133789,0,2.55873084068298,8.54893779754639,1,3.30192732810974,0,1,2.05209517478943,0,7.99627590179443,2.82842707633972,0,1.41861128807068,9.32836818695068,1,0.492799282073975,5.10656118392944,0.20412415266037,2.66418385505676,0,0,0.5,79.0199966430664,0,43,0,0,0,0.102062076330185,0,0,216.849029541016,0,0,0,260.798461914062,3.80735492706299,3.62589764595032,0.039283711463213,0,0,3,0,1.91954565048218 -InChI%3D1S%2FC11H8N2O5%2Fc12-11%2814%298%289-2-1-5-17-9%296-7-3-4-10%2818-7%2913%2815%2916%2Fh1-6H%2C%28H2%2C12%2C14%29,3.31703281402588,116.180000305176,0,0,2.12089276313782,1.34020686149597,22,1.34816884994507,0,1019.95385742188,0,0,1116.689453125,0.670200765132904,1,0.345009863376617,0.358190029859543,0,0.370790809392929,0.595275402069092,2.81996774673462,1,0.177748247981071,0.0419318825006485,1.26253235340118,3.73039531707764,0,0,4.50892114639282,0,0,1,0.611194312572479,0,0.0544982254505157,0.706646740436554,0,0.0521887913346291,270,14.4099721908569,1,0,0.619822919368744,0,0,1,0,6.43787002563477,2,0,3.75,0,0.262188702821732,0,0,0.142857149243355,0.234708055853844,0,1,0,0,2,6,0,0,0.200000002980232,13.1209554672241,8.5753870010376,1,0,1149.09899902344,0,7.87128496170044,22.592321395874,0.800000011920929,4.75505018234253,0,2,5.99172973632812,0,22.0997619628906,10.751633644104,0,4.71259737014771,31.2025985717773,3,3.03443813323975,26.5383224487305,2.0730562210083,27.8153190612793,1.26126754283905,0,0.444444447755814,423.070007324219,4.11402320861816,630,0,0,0,0.339345902204514,0,0,885.028503417969,0,0,0,1369.98657226562,5.16992521286011,8.99152183532715,0.0733043998479843,0,2,5,0,4.8538122177124 -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%29,3.9709734916687,141.300003051758,0,0,2.87000226974487,1.34810972213745,27,1.90305685997009,0,1070.31323242188,2,0,1107.89123535156,1.16443407535553,1,0.55485999584198,0.610032260417938,0,0.437684178352356,1.24381601810455,3.43322372436523,0,0.29176852107048,0.111196331679821,1.24080646038055,5.33153676986694,0,0,7.08817863464355,1,0,0,1.15856325626373,0,0.115754850208759,1.46273601055145,1,0.145443856716156,240,13.4320983886719,0,0,1.59013366699219,0,0,0,0,5.32544374465942,0,0,2.55999994277954,0,0.0785674229264259,1,0,0.25,0.326092690229416,0,0,0,0,2,3,0,0,0,12.5769853591919,8.04091262817383,4,1,1430.97229003906,0,7.34548091888428,22.3122978210449,0.800000011920929,0.200000002980232,0,0,6.39535140991211,0,21.3220348358154,4.27112150192261,0,5.02612113952637,32.283260345459,0,3.58379697799683,35.1358375549316,2.41229176521301,29.1673641204834,1.35123538970947,5,0.444444447755814,884.090026855469,5.9316611289978,496,0,0,0,0.601661562919617,2,0,907.697875976562,0.5,0,0,1516.79711914062,5.08746290206909,8.94528102874756,0.0453609228134155,0,1,0,0,5.19533109664917 -InChI%3D1S%2FC9H8N4O2S%2Fc10-12-9-11-8%285-16-9%296-1-3-7%284-2-6%2913%2814%2915%2Fh1-5H%2C10H2%2C%28H%2C11%2C12%29,3.84432291984558,125,0,0,2.77505731582642,1.03745746612549,21,1.85767018795013,0,1167.0078125,1,0,1036.8095703125,1.09794175624847,0,0.396617084741592,0.638539612293243,0,0.25,0.5,2.42793583869934,1,0.343377232551575,0.0339391753077507,0,3.05008983612061,0,0,3.25661945343018,0,0,0,0.784009456634521,0,0.106834717094898,0.959335803985596,1.15470051765442,0.114541046321392,252,12.4567470550537,0,1,0.891325294971466,0,0,0,1,5.55765581130981,0,0,3.02972650527954,0,0.117851130664349,0,0,0.111111111938953,0.234708055853844,0,0,1,0,1,6,0,1,0,11.5436058044434,7.70270872116089,0,0.288675129413605,1306.734375,0,6.76628255844116,25.1166439056396,1,4.25141477584839,0,2,5.58511114120483,0,22.4712314605713,9.28654956817627,0,4.19562721252441,31.5262813568115,4,2.9540581703186,27.4687175750732,2.15935635566711,22.6650505065918,1.43055689334869,0,0.5,385.070007324219,2.18224716186523,472,0,0,0,0.323895931243896,0,0,1015.02001953125,0.5,0,0,1560.53942871094,5,8.89976978302002,0.079056940972805,0,0,5,0,5.25416564941406 -InChI%3D1S%2FC7H10N6O3%2Fc1-11-4-8-6%2812%282%299-15%295%2811%297%2814%2913%283%2910-16%2Fh4H%2C1-3H3,3.04335379600525,100.230003356934,0,0,1.96569979190826,1.14675068855286,24,1.13023793697357,0,820.682678222656,0,0,933.749084472656,0.646970212459564,0,0.480644702911377,0.263622552156448,0,0.420386165380478,0.520020961761475,3.12885117530823,0,0.0735262185335159,0.0964345037937164,0,4.68413591384888,0,0,6.26792860031128,2,0,0,0.897907674312592,2,0.0562112145125866,1.03401839733124,0,0.0648296475410461,187,14.0625,0,2,1.1243269443512,0.56462162733078,0,1,0,6.07438039779663,0,0,3.02972650527954,0,0.0962250456213951,0,0,0,0.207336157560349,3,0,0,0,1,1,0,0,0,12.2925291061401,7.52327442169189,0,3.39886260032654,1078.58239746094,0.908560276031494,6.42602014541626,20.4833354949951,1,0,0.877205312252045,3,5.63028907775879,0,19.6546669006348,1.31037068367004,3.22147059440613,3.88811731338501,26.2081336975098,2,2.60127210617065,29.5089302062988,1.55459427833557,29.5326690673828,0.682538628578186,0,0.5,436.089996337891,2.38110160827637,421,0,0,2,0.325655966997147,0,0,713.411926269531,0.669432938098907,0,0,1131.60314941406,5,8.98537635803223,0.0288675129413605,0,1,1,1,4.22173833847046 -InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,2.79270768165588,54.5699996948242,0,0,1.21125984191895,1.33502495288849,12,0.517270445823669,0.176776692271233,340.519897460938,0,0,243.106704711914,0.284269422292709,0,0.553819298744202,0.146458253264427,0.0186432246118784,0,0,2.12078189849854,0,0,0,1.5,1.92951393127441,0,0,1.3216780424118,0,0,0,0.504617691040039,0,0,0.386088639497757,0,0,94,11,1,0,0.272350877523422,0.25,0,2,0,4.79289960861206,0,0,4.44444465637207,0,0,3,2,0,0,2,0,0,0,0,0,0,0,1.5,8.90577697753906,5.03782272338867,0,0,310.168304443359,0,4.45028877258301,35.1737976074219,1,0,0.5,1,3.03234791755676,0,24.6407566070557,1,0.400000005960464,1.24069023132324,34.3316535949707,0,0.901047587394714,22.4316387176514,0.40824830532074,22.2203903198242,0,0,0.5,179.070007324219,0,168,0,0,0,0,0,0,341.682891845703,0,0,0,375.244720458984,4.45943164825439,7.6492862701416,0,0,1,0,0,3.57076072692871 -InChI%3D1S%2FC19H28O2%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%2C13-16%2C20H%2C4-11H2%2C1-2H3,8.57398891448975,37.2999992370605,6.72457647323608,1.78885436058044,7.78690433502197,2.39445400238037,44,6.41274881362915,0.235702261328697,2376.10424804688,0,0.23848395049572,3019.96655273438,5.09541463851929,0,1.92971622943878,3.68565773963928,0.20412415266037,1.08504247665405,0.100000001490116,6.45369958877563,0,2.63753008842468,0.758997678756714,0,10.4766407012939,0,0.154462784528732,14.9557294845581,0,0,2,4.98863506317139,0,0.327493518590927,8.20141792297363,0,0.701946496963501,349,14.5833330154419,1,0,11.168438911438,0.16666667163372,0,0,0,4.74687719345093,0,0,1.92627823352814,0,0.0833333358168602,0,0,0,0.428855359554291,2,1,0,2,2,9,0,3,0,14.8280630111694,9.9491605758667,1,0,3986.35327148438,0,10.0593738555908,22.5489387512207,1,10.5026302337646,4.76332139968872,1,9.40202808380127,0,24.6641845703125,19.4902648925781,3.49827003479004,7.73521757125854,40.328369140625,0,6.53445720672607,45.9925537109375,4.87597322463989,35.328369140625,3.67226314544678,4,0.5,2284.02001953125,5.02609777450562,802,5.28213405609131,0.25,0,0.974374115467072,8,0,1894.33947753906,0,0,0,3779.72119140625,5.39231729507446,13.3990678787231,0.0721687823534012,0,2,0,0,8.85871887207031 -InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,5.27258253097534,0,0,0,4.38945341110229,1.32092034816742,29,2.48529291152954,0,1767.8701171875,0,0,1869.2861328125,1.57658743858337,0,0.89687442779541,0.923287570476532,0,0.595967054367065,0,3.80681467056274,0,0.493792295455933,0.368599057197571,0,5.32990312576294,0,0,7.59777164459229,0,0,0,2.45212435722351,0,0.0448895953595638,2.89048099517822,0,0.147867605090141,220,13.4320983886719,0,0,3.57990097999573,0,0,0,0,5.32544374465942,0,0,2.55999994277954,0,0,0,5,0,0.12359693646431,0,0,0,0,0,10,0,2,0,12.5769853591919,8.01974487304688,0,0,2520.91015625,0,7.36788129806519,55.5637664794922,1,3.83851957321167,0,0,6.67738246917725,0,27.7586860656738,12.614465713501,0,4.72052145004272,45.5173721313477,7,3.54300498962402,75.5591125488281,2.27921915054321,51.1818656921387,1.38600671291351,0,0.5,257.049987792969,9.33325862884521,484,0,0,0,0.374108165502548,0,0,1508.69165039062,0,0,0,2472.03686523438,5.08746290206909,12.0562181472778,0,0,0,5,0,6.48943424224854 -InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,2.92510581016541,44.7599983215332,0,0,1.58915197849274,1.18972265720367,13,1.2160941362381,0,520.124084472656,0,0,429.277130126953,0.584344267845154,0,0.414266437292099,0.368961304426193,0,0,0,1.25592231750488,0,0.0523368380963802,0,0.825481832027435,2.40841889381409,0,0,2.43677186965942,0,0,0,0.464261829853058,0,0.0226804614067078,0.732688903808594,0,0.0546201802790165,114,10.0833330154419,0,0,0.645101487636566,0.57235711812973,0,1,0,4.296875,0,0,3.515625,0,0,3,0,0,0.0680413842201233,3,0,0,0,5,2,0,0,1.19055080413818,9.13782787322998,5.57538747787476,0,0,558.152465820312,0,5.41302490234375,15.0978765487671,1,0,0.944940805435181,1,3.0808801651001,0,14.3246440887451,2.30940103530884,4.44007921218872,2.97274971008301,20.9801425933838,0,1.64266431331635,14.9925518035889,1.33633148670197,15.2093982696533,0.291257828474045,3,0.5,544.039978027344,2.38110160827637,202,0,0,0,0.184195280075073,1,0,479.616424560547,0,0,0,660.572082519531,4.58496236801147,7.57215070724487,0,0,1,0,0,4.05795669555664 -InChI%3D1S%2FC13H13N3%2Fc1-7-12-11%288%282%2915-13%287%2914%299-5-3-4-6-10%289%2916-12%2Fh3-6%2C16H%2C1-2H3%2C%28H2%2C14%2C15%29,4.42925643920898,NA,0,0,3.35926699638367,1.21379792690277,28,2.47915768623352,0,1380.55249023438,1,0,1524.81896972656,1.80230224132538,1,0.634280920028687,0.983757078647614,0,0.451980829238892,0,3.29127097129822,0,0.539416193962097,0.162544772028923,0,5.60223436355591,0,0,8.64026355743408,0,0,0,1.43851470947266,0,0.113160833716393,2.09641933441162,0.70710676908493,0.2210763245821,193,11.1111106872559,0,1,2.83179235458374,0.200000002980232,0,1,0,4.03292179107666,0,0,1.67521369457245,2,0.0785674229264259,0,0,0,0.33052721619606,2,0,0,0,2,7,0,3,0,11.2840929031372,7.68154048919678,0,0,2009.95568847656,0,7.23468542098999,17.079963684082,0.75,3.96540641784668,1.53652906417847,0,6.5051121711731,0,18.8309268951416,8.77423095703125,5.373779296875,5.64928913116455,28.6894702911377,2,4.66413497924805,29.8280372619629,3.25181150436401,24.7170867919922,2.19213104248047,2,0.428571432828903,784.030029296875,10.8793230056763,380,0,0,1,0.722711324691772,0,0,1137.61071777344,0.25,0,0,2064.66748046875,5,9.41131496429443,0.0279508493840694,0,1,4,0,5.58396482467651 -InChI%3D1S%2FCH4N2S%2Fc2-1%283%294%2Fh%28H4%2C2%2C3%2C4%29,0.867046117782593,88.6699981689453,0,0,0,0.577350258827209,0,0,0,128.027679443359,0,0,0,0,1,0.193649172782898,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9,4,0,0,0,0,0,0,1,1.33333337306976,0,0,NA,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.5773503780365,1.73205077648163,0,0,0,0,1.73205077648163,10.847728729248,1,0,0,0,0,0,5.00215578079224,0,0,0,7.58691644668579,0,0,0,0,0,0,0,0.5,37.0299987792969,0,9,0,0,0,0,0,0,154.223831176758,0,0.5,0,97.3420104980469,3,2.91899108886719,0,0,1,0,0,1.20949554443359 -InChI%3D1S%2FC6H14N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-6H2%2C1-2H3,2.03531265258789,32.6699981689453,0,0,1.07891142368317,0.20412415266037,8,0.709680795669556,0,321.807281494141,0,0,211.265029907227,0.305256456136703,0,0.100000001490116,0.111803397536278,0,0,0,0.492799282073975,0,0,0,0,0.679412364959717,NA,0,0.492799282073975,1,0,0,0.182246178388596,1,0,0.249156385660172,0,0,70,9,0,0,0.157735019922256,0.16666667163372,0,0,0,6.125,0,0,4.5,0,0,0,0,0,0,2,0,0,0,4,2,0,0,0,7.11288404464722,4.34606504440308,0,1,283.624114990234,0,2.85162401199341,10.4944448471069,1,2.94168281555176,3.18108296394348,1,1.9711971282959,0,9.24582481384277,0,0,1.3690824508667,9.21820735931396,0,0.696923434734344,9.32892513275146,0.144337564706802,7.99655437469482,0,0,0.5,412.029998779297,0,102,0,0,0,0,4,0,332.353576660156,0,0,0,320.166931152344,4.16992521286011,6.13110256195068,0,0,0,0,0,3.42924332618713 -InChI%3D1S%2FC11H13N5O4%2Fc1-15%282%297-12-11-14-13-9%2820-11%295-3-8-4-6-10%2819-8%2916%2817%2918%2Fh3-6H%2C7H2%2C1-2H3%2C%28H%2C12%2C14%29,4.28437471389771,NA,0,0,2.28494334220886,1.5206207036972,22,1.39404094219208,0,1058.93017578125,2,0,979.227478027344,0.774913728237152,0,0.587926506996155,0.418258160352707,0,0.16666667163372,0.5,2.52706789970398,1,0.229227945208549,0.00878410506993532,0.816496610641479,2.96062827110291,0,0,3.2269389629364,1,0,2,0.579329073429108,1,0.0650428757071495,0.566222429275513,0,0.0592920705676079,416,16.3718814849854,2,0,0.466391086578369,0.5,0,0,0,7.85204076766968,1,0,5.37890625,0,0.235702261328697,1,0,0,0.318041384220123,2,0,0,0,2,3,0,0,0.200000002980232,14.5351696014404,9.54171371459961,0,1.15010142326355,1059.92199707031,0.0909090936183929,8.77682495117188,24.8978157043457,0.857142865657806,3.02566862106323,1.5201199054718,2,6.30985593795776,0,25.1247692108154,7.10510301589966,1.14585161209106,4.72464942932129,34.3656005859375,2,3.35837769508362,27.0650539398193,2.2778594493866,23.7369327545166,1.40636730194092,1,0.461538463830948,916.090026855469,1.67667174339294,994,0,0,0,0.419897556304932,1,0,948.643920898438,1.65096366405487,0,0,1366.640625,5.32192802429199,11.06849193573,0.0634834766387939,0,1,2,0,5.84202003479004 -InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,1.0765768289566,0,0,0,0.534522473812103,0,2,0.303045749664307,0,174.897933959961,0,0,28.1061096191406,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,24,5,2,0,0,0,0,1,0,4,0,0,4,0,0,0,2,0,0,0,0,0,0,1,0,0,0,0,4.12132024765015,2.41421365737915,0,0,74.689338684082,0,1.35355341434479,20.4255065917969,1,2.38110160827637,0,0,0.70710676908493,0,7.90347480773926,0,0,0.353553384542465,6.90347480773926,0,0,5.90347480773926,0,8.71275329589844,0,0,0.5,44.0200004577637,0,20,0,0,0,0,1,0,206.063125610352,0,0,0,125.042137145996,3.32192802429199,4.12959432601929,0,0,0,0,0,2.19801902770996 -InChI%3D1S%2FC4H6O2%2Fc1-3-6-4%282%295%2Fh3H%2C1H2%2C2H3,0.776099443435669,26.2999992370605,0,0,0.249296993017197,0.40824830532074,3,0.117354027926922,0,129.773406982422,0,0,38.9798126220703,0,0,0.0833333358168602,0,0,0,0,0.288675129413605,0,0,0,0.5,0.288675129413605,0,0,0,0,0,0,0.0481125228106976,0,0,0.0340206921100616,0,0,31,6,1,0,0,0.25,0,3,0,3.20000004768372,0,0,5.33333349227905,0,0,1,0,0,0,1,0,0,0,1,0,0,0,0,4.99156379699707,2.77005553245544,0,0,70.2119369506836,0,2.18252205848694,7.54893827438354,1,0,1.15470051765442,1,0.866025388240814,0,5.99627590179443,0.5,1.15470051765442,0.577350258827209,6.77074480056763,0,0,3.33209204673767,0,2.33209204673767,0,0,0.5,91.0199966430664,0,32,0,0,0,0,0,0,146.111511230469,0,0,0,118.43172454834,3.58496260643005,3.60095357894897,0,0,1,0,0,1.55219888687134 -InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,2.79305505752563,26.0200004577637,0,0,1.88237142562866,0.942809045314789,13,0.982852399349213,0,632.276123046875,0,0,288.913543701172,0.630813658237457,0,0.516346037387848,0.205973982810974,0,0.333333343267441,0,2.15380668640137,0,0.0328614637255669,0.131445854902267,0,2.17273211479187,0,0,3.37359476089478,0,0,0,1.01162731647491,0,0.020833333954215,0.882540822029114,0,0.0745281279087067,80,8.10000038146973,0,0,1.17420744895935,0.766309440135956,0,0,1,2.93877553939819,0,0,1.75,0,0,0,0,0,0.0555555559694767,3,0,0,0,3,3,0,3,0,7.72361469268799,4.60906076431274,0,0,699.80517578125,0,4.380539894104,10.3599882125854,0.666666686534882,0.333333343267441,2.44948983192444,0,3.42994904518127,0,10.1661853790283,5.65685415267944,5.42161178588867,2.10210156440735,14.3323707580566,4,1.57683420181274,13.498556137085,0.601579308509827,6.33237028121948,0.111111111938953,0,0.400000005960464,439.010009765625,3.30192732810974,111,0,0,0,0.222222223877907,0,0,575.280090332031,0,0,0,832.702697753906,4.32192802429199,6.73205089569092,0,0,0,2,0,3.44337558746338 -InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,1.13791596889496,32.7599983215332,0,0,0.439337313175201,0.20412415266037,2,0.105409257113934,0,114.96305847168,0,0,0,0,0,0.117851130664349,0,0,0,0,0.20412415266037,0,0,0,0.333333343267441,0,0,0,0,0,0,0,0.0527046285569668,0,0,0,0,0,25,3.20000004768372,0,0,0,0,0.288675129413605,0,0,1,0,0.20412415266037,0.639999985694885,0,0,1,0,0,0,0,0,0,0,2,1,0,0,0,3.69867062568665,2.4318516254425,1,0,32.9785003662109,0,1.85162401199341,6.54893827438354,0.5,0.5,0,0,0.985598564147949,0,5.99627590179443,2,0,0.40824830532074,3.66418385505676,0,0,3.10656094551086,0,0,0,1,0.333333343267441,101.019996643066,0,17,0,0,0,0,2,0.16666667163372,108.833946228027,0,0,0.117851130664349,65.0820922851562,3.32192802429199,2.84702563285828,0,0,0,0,0,1.65710175037384 -InChI%3D1S%2FC14H14N2%2Fc1-2-16-13-6-4-3-5-11%2813%2912-9-10%2815%297-8-14%2812%2916%2Fh3-9H%2C2%2C15H2%2C1H3,4.03799438476562,NA,0,0,3.11265015602112,0.969088971614838,27,2.41198134422302,0,1444.09790039062,0,0,1584.32751464844,1.72691679000854,0,0.448718994855881,0.989876449108124,0,0.277777791023254,0,2.62204074859619,0,0.592015862464905,0.103744678199291,0,4.89045429229736,0,0,7.40815782546997,0,0,0,1.10366296768188,0,0.136147990822792,1.78581929206848,0,0.220315843820572,190,11.1111106872559,0,1,2.25187015533447,0,0,0,1,4.34911251068115,0,0,1.76454293727875,4,0.0641500279307365,0,0,0.200000002980232,0.378179311752319,1,0,0,0,2,10,0,2,0,11.1209554672241,7.80886173248291,0,0,2088.39868164062,0,6.93020248413086,16.7199764251709,0.75,8.96037006378174,2.02218580245972,0,6.21336984634399,0,18.6647415161133,16.0852966308594,1.29320466518402,5.64660453796387,27.1632976531982,1,4.87830018997192,27.9971122741699,3.37217712402344,23.6647415161133,2.42337965965271,0,0.428571432828903,784.02001953125,5.29611921310425,385,0,0,1,0.731359124183655,1,0,1193.11608886719,0,0,0,2139.73315429688,5,9.27312278747559,0.0279508493840694,0,0,7,1,5.57460737228394 -InChI%3D1S%2FC13H12F2N6O%2Fc14-10-1-2-11%2812%2815%293-10%2913%2822%2C4-20-8-16-6-18-20%295-21-9-17-7-19-21%2Fh1-3%2C6-9%2C22H%2C4-5H2,4.84187459945679,81.6500015258789,3.7579391002655,0,3.2127799987793,1.85306262969971,30,2.25196552276611,0.144337564706802,1440.61437988281,0,0.0589255653321743,1956.27709960938,1.27211833000183,0,0.747933924198151,0.757839739322662,0.0559016987681389,0.308925569057465,0,3.54271817207336,0,0.407078683376312,0.0974764600396156,0,6.48503160476685,0,0.0161374304443598,8.03734683990479,0,0,0,1.23535287380219,0,0.0662199631333351,1.73993182182312,0,0.0512948073446751,341,16.84375,0,6,1.78562211990356,0,0,0,0,7.2664361000061,0,0,4.11033010482788,0,0.288675129413605,0,0,0,0.272165536880493,0,0,0,1,2,5,0,2,0,15.5791397094727,10.5662984848022,1,2.87443280220032,1906.63305664062,0.25,9.86524486541748,27.9384860992432,0.800000011920929,8.80267429351807,0,0,7.78614473342896,2,27.8774909973145,8.40223407745361,0,6.83472537994385,40.0928497314453,3,4.08220100402832,36.0095252990723,3.17876505851746,43.3934097290039,1.96817409992218,0,0.444444447755814,834.090026855469,1.65096366405487,1000,1.5,0,6,0.272165536880493,2,0,1217.32922363281,1.30587530136108,0,0,2038.50891113281,5.45943164825439,11.3420896530151,0.0596284791827202,0,0,7,2,6.39475870132446 -InChI%3D1S%2FC18H18Cl2N2O3%2Fc1-24-15-7-6-11%288-16%2815%2925-12-4-2-3-5-12%2918%2823%2922-17-13%2819%299-21-10-14%2817%2920%2Fh6-10%2C12H%2C2-5H2%2C1H3%2C%28H%2C21%2C22%2C23%29,7.37874698638916,59.9199981689453,0,0,5.28177499771118,1.54731369018555,37,3.83609008789062,0,1962.47912597656,1,0,2272.59008789062,1.99297702312469,0,0.902124762535095,1.20165264606476,0,0.393634557723999,0,3.80492401123047,0,0.592748403549194,0.148626267910004,0.365148365497589,5.63974189758301,0,0,7.31143283843994,0,0,1,1.75221383571625,1,0.124648496508598,2.43548846244812,0,0.174257785081863,506,19.7530860900879,0,0,2.45727324485779,0,0,1,0,9.27392292022705,0,0,5.04166650772095,0,0.144337564706802,2,2,0,0.23814482986927,1,0,0,0,2,12,0,1,0.333333343267441,17.8111896514893,12.0797185897827,0,0,2578.22412109375,0,10.6500368118286,43.4688911437988,1,7.87924528121948,1.52930331230164,1,9.04504299163818,0,33.2286758422852,17.9404563903809,1.52181828022003,7.21736097335815,48.5159873962402,3,5.20992040634155,55.266788482666,3.62571668624878,53.2008895874023,2.42630624771118,3,0.5,1801.06994628906,8.46354866027832,1567,0,0,0,0.378629595041275,6,0,1696.92907714844,0.25,0,0,2656.654296875,5.64385604858398,15.6464872360229,0.144337564706802,0,2,3,0,9.41832828521729 -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%29,2.44678974151611,96.8300018310547,0,0,1.13037884235382,1.04433107376099,14,0.638964712619781,0,557.115173339844,0,0,474.623565673828,0.281494855880737,0,0.364827275276184,0.133865252137184,0,0.20412415266037,0,1.72744655609131,0,0.058326356112957,0.024356497451663,0,2.33629703521729,0,0,2.44317555427551,1,0,0,0.381218194961548,2,0.0273437015712261,0.35818737745285,1.01626551151276,0.0264543648809195,143,11.0769233703613,0,2,0.252752721309662,0.5,0,1,1,5.02422142028809,0,0,3.32409977912903,0,0.117851130664349,0,0,0.16666667163372,0.151374712586403,2,0,0,0,1,1,0,0,0,9.84493541717529,6.10906076431274,0,1.59054148197174,552.426818847656,0,5.57005214691162,15.9343976974487,0.75,0,0.333333343267441,1,3.68898367881775,0,15.3815498352051,1.31037068367004,1.21644043922424,2.84900808334351,20.2950038909912,2,1.74382984638214,17.2950038909912,1.07013893127441,16.5437164306641,0.634585499763489,0,0.428571432828903,328.070007324219,2.38110160827637,262,0,0,2,0.243120849132538,0,0,511.689910888672,2.62074136734009,0,0,703.668090820312,4.70043992996216,7.29901695251465,0.0288675129413605,0,1,1,0,3.47444462776184 -InChI%3D1S%2FC13H14N2%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%2Fh1-8H%2C9%2C14-15H2,3.65994000434875,52.0400009155273,0,0,2.36768674850464,0.985598564147949,18,1.50667929649353,0,1017.81768798828,0,0,773.603576660156,1.10662662982941,0,0.428152352571487,0.493450403213501,0,0,0,1.62954914569855,0,0.27498596906662,0,0,1.96420383453369,0,0,2.76322031021118,0,0,0,0.612238883972168,0,0.0555555559694767,0.662076830863953,0,0.0713587254285812,240,11.484375,0,0,0.765955209732056,0,0,0,2,5.36507940292358,0,0,3.5,0,0,0,0,0,0.16666667163372,0,0,0,0,0,11,0,2,0,10.6733617782593,7.23718357086182,0,0,1125.32653808594,0,6.48749780654907,15.7199764251709,1,11.8767204284668,0,0,4.93752384185791,0,16.3323707580566,14.3116302490234,0,3.60103964805603,21.6647415161133,4,3.21497464179993,18.6647415161133,1.65425360202789,12.3323707580566,1.06531405448914,0,0.5,690.02001953125,1.53261888027191,404,0,0,0,0.284517794847488,1,0,912.585571289062,0,0.100000001490116,0,1303.4326171875,4.90689039230347,8.48060989379883,0,0,0,8,0,4.92719125747681 -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%2C2H3,7.79806137084961,40.4599990844727,6.78693008422852,2.14913988113403,7.10047435760498,2.3372950553894,46,5.82190704345703,0.227062076330185,2345.3486328125,0,0.448623448610306,3001.29565429688,4.50700235366821,0,1.56142044067383,3.24103736877441,0.141590550541878,1.22124040126801,0.100000001490116,6.61532211303711,0,2.38859844207764,0.726252615451813,0,10.8521718978882,0,0.199757739901543,14.6849966049194,0,0,0,4.29852485656738,0,0.347061187028885,7.0228099822998,0,0.712453961372375,399,15.5232000350952,0,0,9.25261974334717,0.25,0,0,0,5.25,0,0,2.11111116409302,0,0.0721687823534012,0,0,0,0.459775775671005,1,0,0,2,1,10,0,6,0,15.5351696014404,10.4831123352051,2,0,3939.37255859375,0,10.2627420425415,23.5489387512207,0.833333313465118,12.3649597167969,4.58493947982788,0,9.77254295349121,0,25.6641845703125,21.3989067077637,2.30957436561584,8.03020572662354,41.6604614257812,3,6.55419063568115,48.3246421813965,5.0547513961792,37.328369140625,3.95161271095276,3,0.454545468091965,1939.02001953125,6.63197565078735,941,3.32753610610962,1,0,1.06862235069275,6,0,1874.59851074219,0,0,0,3711.65356445312,5.45943164825439,13.1785202026367,0.0721687823534012,0,0,3,0,8.50334453582764 -InChI%3D1S%2FC4H6N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-2H%2C3-4H2,1.38356494903564,41.9000015258789,0,0,0.839112281799316,0.20412415266037,7,0.471429884433746,0,278.521118164062,0,0,67.0353469848633,0.268005818128586,0,0.0577350258827209,0.0486815720796585,0,0,0,0.492799282073975,0,0.0111111113801599,0,0.333333343267441,0.594861328601837,0,0,0.492799282073975,1,0,2,0.0977283865213394,1,0.0304290316998959,0.0966604053974152,0,0.0136082759127021,60,6.125,2,0,0.0719123482704163,0,0,0,0,3.11111116409302,0,0,1.79999995231628,0,0,1,0,0,0.102062076330185,0,0,0,0,2,0,0,0,0,5.81999111175537,3.9318516254425,0,1,212.722015380859,0,2.91228413581848,10.2689142227173,0.666666686534882,3.96540641784668,0,1,2.30209517478943,0,9.96519756317139,0,0,1.59538793563843,11.2696714401245,0,1.10517168045044,8.9372091293335,0.348461717367172,3.83036923408508,0.144337564706802,0,0.400000005960464,140.039993286133,0,64,0,0,0,0.0721687823534012,2,0,265.990264892578,0,0,0,310.947265625,4,4.27983808517456,0,0,0,0,0,2.31988120079041 -InChI%3D1S%2FC12H9NO2%2Fc14-13%2815%2911-7-6-9-5-4-8-2-1-3-10%2811%2912%288%299%2Fh1-3%2C6-7H%2C4-5H2,3.84061884880066,45.8199996948242,0,0,3.05057907104492,1.04994332790375,25,2.39064002037048,0,1185.08459472656,0,0,1168.42150878906,1.63413548469543,0,0.440610438585281,0.999377191066742,0,0.348110347986221,0.5,2.71277952194214,1,0.612310349941254,0.0984654203057289,0,4.74967050552368,0,0,6.65723514556885,0,0,0,1.08164691925049,0,0.148308381438255,1.71307837963104,0,0.219811335206032,164,10.1730108261108,0,0,2.01303863525391,0,0,0,0,3.78559994697571,0,0,1.55555558204651,2,0.0962250456213951,0,0,0,0.315235257148743,0,0,0,0,0,8,0,4,0,10.4138488769531,7.2708568572998,0,0,1629.07995605469,0,6.75483989715576,16.9089260101318,1,7.91333341598511,0,2,5.88070917129517,0,18.2731170654297,15.7143325805664,0,5.32672452926636,26.7710227966309,3,4.28990125656128,26.8269233703613,3.15757918357849,23.4911079406738,2.24770522117615,0,0.5,466.029998779297,6.08364343643188,317,0,0,0,0.563661098480225,2,0,967.853759765625,0,0,0,1754.79528808594,4.90689039230347,8.06467533111572,0.0625,0,0,5,0,4.95056247711182 -InChI%3D1S%2FC12H10N2O%2Fc15-13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,3.06455135345459,32.6699981689453,0,0,2.08317589759827,0.469416111707687,20,1.38174486160278,0,954.659423828125,0,0,921.910705566406,0.873893022537231,0,0.199071198701859,0.332010537385941,0,0.136082768440247,0,1.42053985595703,0,0.187248215079308,0.0333333350718021,0,2.54259777069092,0,0,3.22885179519653,1,0,0,0.449217319488525,1,0.0641500279307365,0.605874180793762,0,0.0286887660622597,194,11.484375,0,0,0.635085582733154,0,0,0,0,5.91499996185303,0,0,2.98224854469299,0,0,0,0,0,0.20412415266037,0,0,0,0,0,12,0,0,0,10.5102252960205,7.41501474380493,0,1,1162.16528320312,0,5.86828327178955,16.4944458007812,1,13.9952611923218,0,1,4.98206186294556,0,17.2458248138428,8.07939052581787,0,4.17620515823364,21.5505771636963,2,3.17931270599365,21.9936656951904,1.574538230896,20.3254795074463,1.08278274536133,0,0.5,466.029998779297,0.5,364,0,0,0,0.117851130664349,0,0,844.418395996094,0,0,0,1222.12902832031,4.90689039230347,8.07617855072021,0,0,0,10,0,4.6511549949646 -InChI%3D1S%2FC3H5NO%2Fc1-2-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,0.589364528656006,44.0800018310547,0,0,0.193349167704582,0.40824830532074,2,0,0,115.714317321777,0,0,0,0,1,0.0645497217774391,0,0,0,0,0.40824830532074,0,0,0,0,0,0,0,0,0,0,1,0.0456435456871986,0,0,0,0,0,19,5,1,0,0,0,0,2,0,2.25,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.28445720672607,2.27005553245544,1,0,42.8644485473633,0,1.80209517478943,6.13445711135864,0.5,0,1,0,0.816496610641479,0,4.49827718734741,1,0.5,0,5.0517430305481,0,0,2.49827718734741,0,0,0,0,0.333333343267441,61.0200004577637,0,18,0,0,0,0,0,0,132.293151855469,0,0,0,99.756103515625,3.32192802429199,2.73167061805725,0,0,1,0,0,1.17053020000458 -InChI%3D1S%2FC9H14N8S3%2Fc10-6-7%2817-20-16-6%2913-1-2-18-3-5-4-19-9%2814-5%2915-8%2811%2912%2Fh4H%2C1-3H2%2C%28H2%2C10%2C16%29%28H%2C13%2C17%29%28H4%2C11%2C12%2C14%2C15%29,6.15182685852051,220.399993896484,0,0,4.43783855438232,1.21886551380157,21,3.3130669593811,0,1724.7939453125,2,0,1487.08630371094,2.00336170196533,1,0.420837938785553,1.37828421592712,0,0.117851130664349,0,2.04248833656311,0,0.913489937782288,0.0144337564706802,0,2.99949240684509,0,0,2.52201461791992,0,0,0,0.826790273189545,0,0.161404132843018,1.25393092632294,2.58941793441772,0.15550871193409,434,16.3718814849854,0,3,1.02955293655396,0,0,0,2,8.44444465637207,0,0,5.731529712677,0,0.235702261328697,0,0,0,0.367851138114929,0,0,2,0,6,1,1,0,0,14.3720331192017,9.64786720275879,0,0,1666.66906738281,0,8.48093032836914,41.2631645202637,0.857142865657806,2.40685200691223,0,0,6.18097400665283,0,33.7341079711914,5.34212827682495,0,4.98884916305542,43.2590675354004,4,2.96899318695068,36.5402870178223,1.96641004085541,36.0811233520508,1.34123980998993,0,0.461538463830948,845.109985351562,2.12515473365784,1053,0,0,0,0.308222562074661,3,0,1564.38989257812,2.01364183425903,0.430674374103546,0,2168.78759765625,5.32192802429199,12.8692464828491,0.140294179320335,0,1,1,0,8.36453437805176 -InChI%3D1S%2FC15H18N2%2Fc1-10-7-12%283-5-14%2810%2916%299-13-4-6-15%2817%2911%282%298-13%2Fh3-8H%2C9%2C16-17H2%2C1-2H3,4.5586576461792,52.0400009155273,0,0,3.07667112350464,1.35105729103088,24,1.9312196969986,0,1271.74096679688,0,0,1096.75024414062,1.28267228603363,0,0.6910440325737,0.714368581771851,0,0.333333343267441,0,2.9750542640686,0,0.364484459161758,0.0962250456213951,0,3.38035488128662,0,0,4.61595249176025,0,0,0,1.20857262611389,0,0.0481125228106976,1.27220189571381,0,0.109910994768143,274,13.4320983886719,0,0,1.43869602680206,0.125,0,0,2,5.76000022888184,0,0,3.48444437980652,0,0,0,0,0,0.136082768440247,2,0,0,0,2,9,0,4,0,12.4138488769531,8.05855083465576,0,0,1572.37121582031,0,7.5029935836792,17.7199764251709,1,7.25204372406006,3.31046652793884,0,6.08022594451904,0,18.3323707580566,15.8385400772095,3.48040437698364,4.21766519546509,25.6647415161133,6,3.41826200485229,24.9971122741699,2.09337735176086,16.3323707580566,1.29687428474426,0,0.5,1024.02001953125,4.50854015350342,552,0,0,0,0.368390560150146,1,0,1123.56884765625,0,0.100000001490116,0,1699.71752929688,5.08746290206909,10.3259086608887,0,0,0,6,0,5.76052474975586 -InChI%3D1S%2FC9H17NO2%2Fc10-7-9%286-8%2811%2912%294-2-1-3-5-9%2Fh1-7%2C10H2%2C%28H%2C11%2C12%29,3.83529949188232,63.3199996948242,4.90827941894531,0,2.87345194816589,1.11535501480103,15,2.07564449310303,0.125,736.605102539062,0,0,548.79931640625,1.36618435382843,0,0.771656513214111,0.54738312959671,0.125,0,0.5,1.79064047336578,0,0.210281640291214,0,0,3.11923670768738,0,0,3.09226155281067,0,0,0,1.35362613201141,0,0.0883883461356163,1.95459342002869,0,0.125,108,10.0833330154419,0,0,1.57940626144409,0,0,1,1,4.296875,0,0,2.77777767181396,0,0,0,0,0,0.0883883461356163,0,0,0,1,1,6,0,0,0,9.02709770202637,5.68426895141602,1,0,841.606750488281,0,5.01218461990356,13.9089260101318,1,9.98957538604736,0,1,3.50547456741333,0,12.8303689956665,2.33747792243958,0,2.86981725692749,17.6048374176025,0,1.97514450550079,16.1627388000488,0.817513883113861,15.4911079406738,0.40129292011261,0,0.5,709.030029296875,0,193,0.5,0,0,0.125,7,0,660.860717773438,0,0,0,968.069641113281,4.58496236801147,7.38255977630615,0,0,1,0,0,4.60374641418457 -InChI%3D1S%2FC6H12N2O3%2Fc1-2-3-8%287-11%294-6%2810%295-9%2Fh2%2C6%2C9-10H%2C1%2C3-5H2,2.07832026481628,73.129997253418,0,0,1.08756589889526,0.492799282073975,11,0.591231405735016,0,411.59375,0,0,326.5283203125,0.267434865236282,0,0.229099437594414,0.0949491783976555,0,0,0.669432938098907,0.921654641628265,0,0.0166666675359011,0,0,1.09341299533844,NA,0,1.17466759681702,1,0,1,0.271764934062958,1,0,0.280407935380936,0,0,105,11,1,0,0.20635224878788,0,0,1,0,6.69421482086182,0,0,5.28925609588623,0,0,0,0,0,0,0,0,0,0,3,1,0,0,0,8.69023418426514,5.23991203308105,2,1,398.604095458984,0,3.8120710849762,14.0433835983276,0.75,2.40685200691223,1.51967132091522,1,2.70689940452576,0,11.910008430481,2.14913988113403,0.200000002980232,1.63259243965149,13.2144832611084,0,1.04337978363037,13.9889516830444,0.402368932962418,12.4355783462524,0.0833333358168602,1,0.428571432828903,374.049987792969,0,176,0,0,0,0,3,0,406.188507080078,0,0,0,443.177154541016,4.45943164825439,6.18023014068604,0,0,0,0,0,3.22244954109192 -InChI%3D1S%2FC5H8N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-2H%2C3-5H2,1.75435984134674,32.6699981689453,0,0,1.15217506885529,0.20412415266037,7,0.703065752983093,0,336.064819335938,0,0,77.1227722167969,0.425709664821625,0,0.100000001490116,0.0743570029735565,0,0,0,0.492799282073975,0,0.0192450098693371,0,0,0.594861328601837,NA,0,0.492799282073975,1,0,2,0.169270530343056,1,0.0527046285569668,0.167420729994774,0,0.0235702265053988,60,6.125,2,0,0.124555848538876,0,0,0,0,3.11111116409302,0,0,1.79999995231628,0,0,0,NA,0,0.102062076330185,0,0,0,0,2,1,0,0,0,5.81999111175537,3.9318516254425,0,1,254.740447998047,0,2.91228413581848,9.49444484710693,0.666666686534882,6.08364343643188,0,1,2.30209517478943,0,9.24582481384277,0,0,1.59538793563843,10.218207359314,0,1.10517168045044,8.16273975372314,0.348461717367172,3.83036923408508,0.144337564706802,0,0.400000005960464,200.029998779297,0,64,0,0,0,0.0721687823534012,3,0,319.698303222656,0,0,0,376.606994628906,4,4.57869625091553,0,NA,0,0,0,2.66485953330994 -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%29,6.15263938903809,93.4100036621094,0,0,4.46849966049194,1.67072820663452,39,3.15320205688477,0,2051.87377929688,0,0,2395.35083007812,2.00326490402222,0,0.808433890342712,1.20991802215576,0,0.472201973199844,0,4.33941173553467,0,0.719515800476074,0.136204749345779,0.308606714010239,6.55996513366699,0,0,8.71617889404297,0,0,0,1.65997159481049,0,0.0907389521598816,2.23488616943359,0,0.154704570770264,513,18.7810649871826,0,3,2.46319174766541,0.855542063713074,0,0,0,8.13148307800293,0,0,4.06559991836548,2,0.0962250456213951,2,0,0,0.315235257148743,4,0,0,0,4,8,0,2,0.0909090936183929,17.267219543457,11.5284070968628,0,0,2874.70043945312,0,10.2978897094727,33.5311241149902,0.857142865657806,2.40337419509888,3.27204895019531,1,9.13009738922119,0,34.2214508056641,11.2818155288696,6.7122049331665,7.33065891265869,46.4125518798828,6,5.54295110702515,51.0500640869141,3.82479858398438,45.5007095336914,2.61286687850952,0,0.461538463830948,1384.06994628906,7.65446805953979,1419,0,0,2,0.642931520938873,1,0,1749.53820800781,0.814325273036957,0,0,2905.24584960938,5.58496236801147,14.4500036239624,0.025000000372529,0,0,4,0,8.13193035125732 -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%2C1-2H3,9.19195461273193,94.8300018310547,8.84229755401611,2.31898379325867,8.25270652770996,3.17036509513855,59,6.91933345794678,0.321975260972977,2967.90405273438,0,0.55756676197052,4626.8662109375,5.22617816925049,0,2.16621994972229,3.84146618843079,0.224923878908157,1.78144609928131,1.6427845954895,8.85081577301025,0,2.76368594169617,1.0276038646698,0,15.5307750701904,0,0.272967100143433,23.1628379821777,0,0,5,5.72290229797363,0,0.33823236823082,9.73078632354736,0,0.772049725055695,496,19.3222351074219,3,0,13.3864507675171,0.16666667163372,0,0,0,6.25,0,0,2.48601984977722,0,0.0721687823534012,0,0,0,0.42502373456955,2,1,0,3,3,6,0,4,0,18.9054126739502,12.1705045700073,3,0,5443.4951171875,0,12.3200855255127,29.8723449707031,1,9.15236949920654,4.4391918182373,2,11.5402040481567,0,30.6604595184326,20.1967220306396,3.99719643592834,9.71610736846924,51.3209190368652,0,7.81933259963989,64.8661346435547,5.81146240234375,60.4200325012207,4.43084764480591,4,0.5,2599.05004882812,6.86643552780151,1425,8.00386810302734,1.10520946979523,0,1.11664521694183,6,0,2335.2333984375,0,0,0,4843.1376953125,5.70043992996216,15.4422302246094,0.0721687823534012,0,3,0,0,9.66062450408936 -InChI%3D1S%2FC2H6O%2Fc1-2-3%2Fh3H%2C2H2%2C1H3,0.31622776389122,20.2299995422363,0,0,0,0,0,0,0,32.2418594360352,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,3,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,1,0,0,0,2,0,0,0,0,2.70710682868958,1.41421353816986,1,0,0,0,0.70710676908493,3.77446913719177,1,0,1,0,0,0,2.33209204673767,0,0,0,1.33209192752838,0,0,0,0,0,0,0,0.5,58.0099983215332,0,4,0,0,0,0,1,0,46.7352104187012,0,0,0,13.6452150344849,2.58496260643005,2.15432047843933,0,0,0,0,0,1.02333450317383 -InChI%3D1S%2FC9H8N4O5%2Fc1-5%2814%2910-4-7-11-9%2812-18-7%296-2-3-8%2817-6%2913%2815%2916%2Fh2-3H%2C4H2%2C1H3%2C%28H%2C10%2C14%29,3.27015781402588,130.470001220703,0,0,1.90337264537811,1.44570577144623,21,1.14719223976135,0,819.378356933594,0,0,805.118530273438,0.619544267654419,0,0.363447725772858,0.331766486167908,0,0.25,0.481411129236221,2.61357235908508,1,0.164282515645027,0.0205692183226347,1.17598414421082,3.18411183357239,0,0,3.75722193717957,0,0,0,0.508146584033966,1,0.0568648241460323,0.526633381843567,0,0.0589754469692707,313,14.4099721908569,0,2,0.457096070051193,0,0,1,0,6.43787002563477,2,0,3.99583768844604,0,0.235702261328697,0,0,0,0.287457466125488,1,0,0,0,5,3,0,0,0.25,13.1209554672241,8.55855083465576,1,0.512992799282074,861.80712890625,0,7.98758363723755,23.3122978210449,0.833333313465118,0.965489387512207,0.5,2,5.85727643966675,0,22.9858779907227,5.45638656616211,1.15627098083496,4.45938396453857,32.6148872375488,4,3.16453075408936,26.7286186218262,2.37397837638855,24.9544887542725,1.44624304771423,0,0.454545468091965,423.089996337891,3.08133912086487,685,0,0,2,0.474854648113251,1,0,719.282958984375,1.04004192352295,0,0,1095.91516113281,5.16992521286011,9.23086833953857,0.0544331036508083,0,1,2,0,4.83220052719116 -InChI%3D1S%2FC24H38O4%2Fc1-5-9-13-19%287-3%2917-27-23%2825%2921-15-11-12-16-22%2821%2924%2826%2928-18-20%288-4%2914-10-6-2%2Fh11-12%2C15-16%2C19-20H%2C5-10%2C13-14%2C17-18H2%2C1-4H3,7.57551145553589,52.5999984741211,0,0,5.35370397567749,1.15181839466095,38,3.17791032791138,0,1729.32397460938,0,0,2128.32373046875,2.07339024543762,0,0.635919213294983,1.06930863857269,0,0.248005643486977,0.200000002980232,2.93108129501343,0,0.457961708307266,0.0448895953595638,1.26491105556488,4.20715475082397,0,0,5.50676584243774,0,0,0,1.36898148059845,0,0.0277777779847383,1.51242673397064,0,0.0277777779847383,690,26.0357151031494,0,0,1.42923772335052,0.544508993625641,0,2,0,15.7889270782471,0,0,10.053539276123,0,0,2,0,0,0.0833333358168602,4,0,0,0,6,12,0,4,0.200000002980232,20.777811050415,13.5656108856201,0,0,2239.41625976562,0,10.5544385910034,31.0978755950928,0.888888895511627,16.3074645996094,8.30852031707764,2,8.48372745513916,0,29.9925518035889,19.6782150268555,3.53208184242249,6.11735105514526,37.5414886474609,2,4.73459577560425,42.6492881774902,2.94688487052917,43.9776573181152,1.70861983299255,2,0.470588237047195,3600.0400390625,5.00828838348389,2388,0,0,0,0.0962250456213951,10,0,1593.48608398438,0,0,0,2116.28857421875,5.80735492706299,18.1681632995605,0,0,2,4,0,10.9991140365601 -InChI%3D1S%2FC10H14N2O2%2Fc1-8%2812%282%2911-14%2910%2813%299-6-4-3-5-7-9%2Fh3-8%2C10%2C13H%2C1-2H3,3.25144290924072,52.9000015258789,0,0,2.31623077392578,0.787269115447998,19,1.20743954181671,0,799.903076171875,0,0,710.018310546875,0.681578278541565,0,0.435301899909973,0.283227741718292,0,0.343418926000595,0.200000002980232,2.3139021396637,0,0.14213827252388,0.124845199286938,0,2.98285889625549,NA,0,3.63384199142456,1,0,0,0.989852368831635,1,0.0320750139653683,0.968090653419495,0,0.0185185186564922,168,12.0714282989502,0,0,0.976773977279663,0.333333343267441,0,0,0,5.77777767181396,0,0,3.27272725105286,0,0,0,0,0,0.102062076330185,2,0,0,0,1,7,0,1,0,10.5520420074463,6.66390228271484,1,1,967.39306640625,0,5.50185585021973,16.268913269043,1,6.08364343643188,1.91445350646973,1,4.76426362991333,0,15.5779161453247,5.88526725769043,2.62074136734009,2.97924709320068,19.8823909759521,1,1.93728148937225,21.7124824523926,0.896182656288147,17.7124824523926,0.550363481044769,2,0.5,602.039978027344,2.38110160827637,311,0,0,0,0.0589255653321743,0,0,723.63330078125,0,0,0,1012.77600097656,4.80735492706299,8.29134082794189,0,0,0,5,0,4.45622777938843 -InChI%3D1S%2FC32H24N6O14S4%2Fc33-23-13-21%2853%2841%2C42%2943%299-17-11-25%2855%2847%2C48%2949%2929%2831%2839%2927%2817%2923%2937-35-19-5-1-15%282-6-19%2916-3-7-20%288-4-16%2936-38-30-26%2856%2850%2C51%2952%2912-18-10-22%2854%2844%2C45%2946%2914-24%2834%2928%2818%2932%2830%2940%2Fh1-14%2C35-36H%2C33-34H2%2C%28H%2C41%2C42%2C43%29%28H%2C44%2C45%2C46%29%28H%2C47%2C48%2C49%29%28H%2C50%2C51%2C52%29,14.9883308410645,385.959991455078,0,0,10.0272760391235,8.41408634185791,104,6.92884492874146,1.15470051765442,5991.9560546875,2,0.524377405643463,9141.396484375,4.94587659835815,0,2.72568845748901,3.09932851791382,0.129261121153831,2.30637145042419,8.25507259368896,13.3479280471802,0,2.0746283531189,0.50225442647934,0,19.8298664093018,0,0.0402007550001144,29.8652935028076,0,0,8,4.51727199554443,2,0.133306607604027,5.56634616851807,0.868474066257477,0.261664479970932,2568,45.5253982543945,2,0,6.85058641433716,0,0,0,2,17.40234375,0,0,10.3834991455078,0,0,0,0,0,0.368499606847763,0,0,0,0,0,18,0,6,0,41.1202278137207,25.9287281036377,4,0,9727.431640625,0,27.8768310546875,93.5135040283203,0.928571403026581,14.0841579437256,0,10,20.5421104431152,0,100.737205505371,38.9521408081055,0,17.1729431152344,126.62434387207,12,14.6905727386475,136.310974121094,10.4820117950439,149.746063232422,8.99185466766357,0,0.481481492519379,4145.240234375,22.3068714141846,16298,0,0,0,0.840221405029297,0,0,4985.09033203125,1.29482793807983,0.0476190485060215,0,9014.8896484375,6.80735492706299,29.471809387207,0,4,6,12,0,18.3541851043701 -InChI%3D1S%2FC12H4Cl6%2Fc13-7-3-1-5%289%2815%2911%287%2917%296-2-4-8%2814%2912%2818%2910%286%2916%2Fh1-4H,5.77207946777344,0,0,0,4.94773864746094,1.51337039470673,32,2.74230694770813,0,1970.56506347656,0,0,2137.94921875,1.6879974603653,0,1.03861105442047,1.07222962379456,0,0.707078158855438,0,4.41393709182739,0,0.588896930217743,0.448956191539764,0,6.14398670196533,0,0,8.66603755950928,0,0,0,2.91528964042664,0,0.0416666679084301,3.50480699539185,0,0.162570014595985,256,14.4099721908569,0,0,4.28313064575195,0,0,0,0,5.55102062225342,0,0,2.65927982330322,0,0,0,6,0,0.111111111938953,0,0,0,0,0,10,0,2,0,13.447229385376,8.43042850494385,0,0,2886.52734375,0,7.87344455718994,64.2765197753906,0.800000011920929,2.40685200691223,0,0,7.26514530181885,0,30.7104244232178,12.0374526977539,0,4.9864706993103,51.4208488464355,8,3.66940259933472,90.1753387451172,2.53572559356689,62.8463554382324,1.55219924449921,0,0.444444447755814,223.059997558594,11.2405834197998,569,0,0,0,0.397483348846436,0,0,1673.72607421875,0,0,0,2789.22241210938,5.16992521286011,13.1127614974976,0,0,0,4,0,6.97304725646973 -InChI%3D1S%2FC34H27N9O7S2%2Fc35-22-10-15-27%2826%2836%2918-22%2941-38-24-11-6-19%287-12-24%2920-8-13-25%2814-9-20%2940-42-32-28%2851%2845%2C46%2947%2916-21-17-29%2852%2848%2C49%2950%2933%2834%2844%2930%2821%2931%2832%2937%2943-39-23-4-2-1-3-5-23%2Fh1-18%2C39H%2C35-37H2%2C%28H%2C45%2C46%2C47%29%28H%2C48%2C49%2C50%29,12.7015790939331,294.459991455078,0,0,8.55436515808105,5.53934621810913,90,5.8026647567749,0.577350258827209,4957.83544921875,1,0.235702261328697,7354.96240234375,3.99051833152771,0,1.86473214626312,2.29762935638428,0.0646305605769157,1.34550678730011,4.25197792053223,9.75463104248047,0,1.47760057449341,0.31756791472435,0,15.1041641235352,0,0.0186572354286909,22.2847156524658,0,0,4,3.23224592208862,5,0.147771224379539,4.06293201446533,1.95848047733307,0.211281001567841,2337,41.6288070678711,1,0,4.86144018173218,0,0,0,3,18.0697269439697,0,0,10.5024003982544,0,0,0,0,0,0.427491962909698,0,0,0,0,0,26,0,4,0,37.2081680297852,24.6847095489502,2,0,7801.00830078125,0,24.2530994415283,72.9166793823242,0.928571403026581,19.4880809783936,0,5,19.0266170501709,0,78.585693359375,39.8838005065918,0,15.8087511062622,101.971138000488,13,13.1508207321167,112.312637329102,9.19588184356689,117.219635009766,7.29618787765503,0,0.481481492519379,4404.18017578125,18.88157081604,12962,0,0,0,0.787201344966888,0,0,4169.2626953125,2.27475023269653,0.275444269180298,0,7233.2666015625,6.70043992996216,27.5303115844727,0,2,3,17,0,16.5666046142578 -InChI%3D1S%2FC6H8N4O3S%2Fc1-2-7-5%2811%299-6-8-3-4%2814-6%2910%2812%2913%2Fh3H%2C2H2%2C1H3%2C%28H2%2C7%2C8%2C9%2C11%29,3.1928083896637,131.570007324219,0,0,2.06448912620544,0.992799282073975,15,1.3185099363327,0,829.302612304688,1,0,673.388610839844,0.591188848018646,0,0.382312327623367,0.329299509525299,0,0.16666667163372,0.650697648525238,1.76964461803436,1,0.137019068002701,0.0263523142784834,0,2.23134541511536,0,0,2.29900169372559,0,0,0,0.62237012386322,1,0.0748838111758232,0.679357886314392,0,0.0663094148039818,190,12.0714282989502,0,1,0.499705821275711,0,0,0,0,5.77777767181396,0,0,3.96000003814697,0,0.117851130664349,0,0,0,0.151374712586403,1,0,1,0,4,0,0,0,0,10.5520420074463,6.63022899627686,1,0.721124768257141,783.014221191406,0,5.8127236366272,23.89111328125,0.800000011920929,0.16666667163372,0.755928933620453,2,4.0417742729187,0,19.9418907165527,2.22550916671753,0.635903894901276,3.11289405822754,29.7742938995361,2,1.78974807262421,24.4680519104004,1.25572001934052,22.2126979827881,0.70243114233017,0,0.444444447755814,302.079986572266,1.19055080413818,340,0,0,0,0.232307806611061,1,0,745.854064941406,1.19055080413818,0,0,1041.14135742188,4.80735492706299,8.11455249786377,0.079056940972805,0,1,1,0,4.55452919006348 -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%29,2.94260811805725,NA,2,1,2.46625971794128,1.22130084037781,23,1.40266084671021,0.0833333358168602,795.164123535156,0,0.117851130664349,653.085571289062,0.438556730747223,0,0.567601501941681,0.218388840556145,0.0625,0.537457466125488,0.75,3.49267768859863,0,0.0511667281389236,0.120710678398609,0,5.97511339187622,0,0.025000000372529,5.40539932250977,0,0,0,1.49885749816895,2,0.0125000001862645,1.90012729167938,0,0.0339611135423183,111,11.0769233703613,0,0,0.969131648540497,0.25,0,2,0,4.02216053009033,0,0,1.77514791488647,0,0,0,0,0,0.0481125228106976,2,0,0,1,2,2,0,0,0,10.0604782104492,6.06371450424194,2,0,1155.88635253906,0,5.31894159317017,16.0433826446533,1,0.5,2.30940103530884,1,4.79122352600098,0,14.6610174179077,2.38110160827637,1.68686532974243,3.9022970199585,22.570405960083,0,1.65565967559814,27.3180313110352,1.22610127925873,22.7555408477783,0.272165536880493,0,0.5,469.049987792969,1.5,220,2.0800838470459,0,0,0.212378948926926,2,0,692.318664550781,0.5,0,0,1123.52844238281,4.70043992996216,7.61131620407104,0,0,3,0,0,4.16708517074585 -InChI%3D1S%2FC14H9Cl5%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13H,7.31953859329224,0,2.30940103530884,0,3.8926100730896,2.37293410301208,28,2.88878059387207,0.288675129413605,1946.03723144531,0,0.0962250456213951,2458.00244140625,1.95020616054535,0,2.48497605323792,1.02205514907837,0.420848786830902,0.38490018248558,0,3.20785856246948,0,0.878574252128601,0.326477825641632,0,5.42788887023926,0,0.105212196707726,7.53105354309082,0,0,0,2.37673115730286,0,0.0555555559694767,3.64608716964722,0,0.095069095492363,290,15.3900003433228,0,0,4.33341360092163,0,0,0,0,6.18549346923828,0,0,3.98615908622742,0,0,0,5,0,0.16666667163372,0,0,0,1,1,10,0,3,0,14.0436058044434,8.8760290145874,0,0,2666.55395507812,0,8.93171310424805,57.5637664794922,1,8.69190216064453,0,0,6.13676261901855,0,29.7586860656738,15.6241292953491,0,5.08907318115234,65.800422668457,4,4.08747339248657,47.5173721313477,2.3177433013916,55.3243217468262,1.95164883136749,1,0.5,499.049987792969,3.34162521362305,678,1.99053585529327,0,0,0.262891709804535,0,0,1673.93530273438,0,0,0,2693.67822265625,5.24792766571045,13.3656196594238,0,0,0,8,0,7.34349346160889 -InChI%3D1S%2FC12H6Cl4%2Fc13-7-1-3-9%2811%2815%295-7%2910-4-2-8%2814%296-12%2810%2916%2Fh1-6H,4.93560838699341,0,0,0,3.24804782867432,1.32092034816742,24,2.43640160560608,0,1502.29272460938,0,0,1526.74694824219,1.46829330921173,0,0.849628865718842,0.845043420791626,0,0.248005643486977,0,2.625896692276,0,0.419675558805466,0.115324452519417,0,4.19573211669922,0,0,5.75650215148926,0,0,0,1.40934145450592,0,0.0481125228106976,2.02224636077881,0,0.133165210485458,226,12.4567470550537,0,0,2.41060519218445,0,0,0,0,5.10416650772095,0,0,2.83111119270325,0,0,0,4,0,0.136082768440247,0,0,0,0,0,10,0,2,0,11.7067422866821,7.57538747787476,0,0,1999.25866699219,0,7.11872529983521,46.8510131835938,0.800000011920929,4.93842363357544,0,0,5.54565334320068,0,24.8069496154785,14.9440269470215,0,4.6497368812561,39.613899230957,6,3.41102242469788,43.5173721313477,2.17979550361633,51.0394058227539,1.25863134860992,0,0.444444447755814,289.040008544922,5.8963303565979,426,0,0,0,0.350732952356339,0,0,1299.10607910156,0,0,0,2054.67749023438,5,10.9996757507324,0,0,0,6,0,5.99385452270508 -InChI%3D1S%2FC5H11Cl2N%2Fc1-8%284-2-6%295-3-7%2Fh2-5H2%2C1H3,2.43716931343079,3.24000000953674,0,0,1.27053391933441,0.288675129413605,6,0.977464556694031,0,369.235046386719,0,0,200.916656494141,0.253546267747879,0,0.223606795072556,0.143747225403786,0,0,0,0.40824830532074,0,0,0,0,0.55258584022522,0,0,0.288675129413605,1,0,0,0.31622776389122,0,0,0.47037199139595,0,0,61,8,0,0,0.253546267747879,0,0,0,0,5.14285707473755,0,0,5,0,0,0,2,0,0,1,0,0,0,4,0,0,0,0,6.40577745437622,3.80806040763855,0,0,289.829040527344,0,2.68252205848694,23.7854957580566,1,2.94168281555176,1.63299322128296,0,1.56294882297516,0,11.4020309448242,0,0,1.12993609905243,11.2358455657959,0,0.288675129413605,10.8845453262329,0.144337564706802,12.8069496154785,0,0,0.5,268.029998779297,0,75,0,0,0,0,4,0,388.758178710938,0,0,0,357.774169921875,4,6.54342746734619,0,0,0,0,0,3.68323659896851 -InChI%3D1S%2FC7H9N%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C8H2%2C1H3,1.85658800601959,26.0200004577637,0,0,1.18846142292023,0.471404522657394,8,0.586787641048431,0,412.381530761719,0,0,78.6523818969727,0.330187529325485,0,0.227670907974243,0.087630569934845,0,0.16666667163372,0,1.13807117938995,0,0.0160375069826841,0.0481125228106976,0,1.04044008255005,0,0,1.13807117938995,0,0,0,0.429558366537094,0,0.0277777779847383,0.323895931243896,0,0.0438152849674225,54,6.125,0,0,0.286372244358063,0,0,0,1,2.51999998092651,0,0,1.48760330677032,0,0,0,0,0,0.0833333358168602,1,0,0,0,1,5,0,1,0,5.98312759399414,3.80453038215637,0,0,354.897430419922,0,3.23902487754822,8.35998821258545,0.333333343267441,3.96540641784668,1.3731781244278,0,2.54033637046814,0,8.16618537902832,4.29827976226807,1.41421353816986,1.50166130065918,10.3323707580566,2,1.02437734603882,8.49855613708496,0.333333343267441,2.16618514060974,0.0833333358168602,0,0.25,233.009994506836,1,60,0,0,0,0.16666667163372,0,0,388.408355712891,0,0,0,494.454864501953,4,4.88675117492676,0,0,0,4,0,2.61602544784546 -InChI%3D1S%2FC6H12Cl3O4P%2Fc7-1-4-11-14%2810%2C12-5-2-8%2913-6-3-9%2Fh1-6H2,3.56560683250427,54.5699996948242,0,0,1.8172310590744,0.926776707172394,15,1.13718342781067,0.176776692271233,463.309326171875,0,0,508.587005615234,0.808054089546204,0,0.182665541768074,0.352955520153046,0.0186432246118784,0,0,1.43566012382507,0,0.190254852175713,0,1.5,2.03033018112183,0,0,2.18566012382507,0,0,0,0.290619105100632,0,0,0.3820461332798,0,0,153,14,0,0,0.454724550247192,0,0,0,0,8.31999969482422,0,0,7.03999996185303,0,0,3,3,0,0,0,0,0,0,6,0,0,0,1.5,10.8639612197876,6.6819806098938,0,0,494.750061035156,0,5.12132024765015,45.8865509033203,1,4.17312145233154,0,1,3.40165042877197,0,29.5924949645996,0,0,2.18566012382507,31.2348213195801,0,1.81066012382507,31.5213031768799,0.717830061912537,37.8250007629395,0.375,0,0.5,443.079986572266,0,343,0,0,0,0,6,0,473.231994628906,0,0,0,486.859802246094,4.80735492706299,9.94847011566162,0,0,0,0,0,5.86736965179443 -InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,3.72098588943481,79.9300003051758,0,0,2.49545240402222,0.622008442878723,11,1.96837818622589,0,980.505187988281,0,0,445.562835693359,1.27203249931335,0,0.608749866485596,0.547754228115082,0,0.0833333358168602,0,1.23289024829865,0,0.287416219711304,0.0456435456871986,0,2.06390786170959,0,0,2.40370297431946,0,0,0,0.924860298633575,0,0.198690578341484,1.35870051383972,0,0.220974624156952,87,6.69421482086182,0,1,1.39393401145935,0,0,0,0,2.55999994277954,0,0,1.24099719524384,2,0.0962250456213951,0,0,0,0.315641134977341,0,0,1,0,0,6,0,0,0,6.97469139099121,4.86017322540283,0,0,889.974609375,0,4.38119268417358,22.6154937744141,0.666666686534882,3.96540641784668,0,0,3.47673320770264,0,16.3417263031006,5.24148273468018,0,3.03493571281433,29.0266227722168,1,2.23297476768494,18.011510848999,1.11094164848328,11.1755409240723,0.679283082485199,0,0.400000005960464,166.029998779297,1.88988161087036,108,0,0,0,0.398271471261978,0,0,854.2060546875,0,0,0,1309.4443359375,4.32192802429199,6.82300043106079,0.0684653222560883,0,0,4,0,4.17012929916382 -InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,2.18336296081543,81.0699996948242,0,0,1.42410337924957,0.902368903160095,16,0.835311770439148,0,566.900573730469,0,0,380.175262451172,0.449176132678986,0,0.254062294960022,0.1983472853899,0,0.284517794847488,0.5,2.0572657585144,1,0.0748451724648476,0.0320644564926624,0.333333343267441,2.41016173362732,0,0,2.78176879882812,0,0,0,0.468979686498642,0,0.0240562614053488,0.492851674556732,0,0.0344681032001972,122,10.0833330154419,0,0,0.419251322746277,0,0,0,1,4.296875,0,0,2.49307489395142,0,0,1,0,0.25,0.0680413842201233,1,0,0,0,0,6,0,0,0,9.13782787322998,5.64706563949585,0,0,662.680236816406,0,4.96276092529297,15.0433835983276,0.75,1.65096366405487,0.825481832027435,2,3.85470700263977,0,14.1034860610962,5.85380077362061,0.965489387512207,2.71250510215759,18.767578125,3,1.84423387050629,19.2107582092285,1.11081850528717,13.519003868103,0.659777402877808,0,0.428571432828903,268.049987792969,1.65096366405487,198,0,0,0,0.155437618494034,0,0,509.045867919922,0,0,0,733.18359375,4.58496236801147,6.48135948181152,0,0,0,3,0,3.22783660888672 -InChI%3D1S%2FC7H7NO2%2Fc1-6-2-4-7%285-3-6%298%289%2910%2Fh2-5H%2C1H3,2.09265899658203,45.8199996948242,0,0,1.24478983879089,0.788675129413605,11,0.666479587554932,0,443.266357421875,0,0,187.31413269043,0.441318511962891,0,0.278470069169998,0.176395237445831,0,0.16666667163372,0.5,1.44868838787079,1,0.0202860198915005,0.0124225998297334,0,1.40419375896454,0,0,1.49826681613922,0,0,0,0.382407605648041,0,0.0277777779847383,0.314776986837387,0,0.0402003787457943,88,8.10000038146973,0,0,0.308771222829819,0,0,0,0,3.40828394889832,0,0,2.28571438789368,0,0,0,0,0,0.0833333358168602,1,0,0,0,1,5,0,1,0,7.56047773361206,4.69837713241577,0,0,422.005798339844,0,4.26396894454956,11.9089260101318,1,3.30192732810974,1.63299322128296,2,3.00332260131836,0,11.2731170654297,5.65685415267944,1,1.95252978801727,14.7710237503052,2,1.44913530349731,12.660737991333,0.919957399368286,7.49455308914185,0.19245009124279,0,0.5,199.029998779297,0.333333343267441,120,0,0,0,0.131445854902267,0,0,407.972198486328,0,0,0,545.638305664062,4.32192802429199,5.57311105728149,0,0,0,4,0,2.91012239456177 -InChI%3D1S%2FC2H5ClO%2Fc1-4-2-3%2Fh2H2%2C1H3,0.616001963615417,9.22999954223633,0,0,0.327326834201813,0,1,0,0,74.3696670532227,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,14,4,0,0,0,0,0,0,0,3,0,0,4,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,3.41421365737915,1.91421353816986,0,0,19.0570583343506,0,1,12.4872226715088,0.5,0,0.5,0,0.5,0,5.61592149734497,0,0,0,4.93198585510254,0,0,2.95173740386963,0,0,0,0,0.333333343267441,52.0200004577637,0,10,0,0,0,0,1,0,94.6600875854492,0,0,0,46.1764297485352,3,3.24924850463867,0,0,0,0,0,1.49870717525482 -InChI%3D1S%2FC17H20N2O%2Fc1-18%282%2915-9-5-13%286-10-15%2917%2820%2914-7-11-16%2812-8-14%2919%283%294%2Fh5-12H%2C1-4H3,5.21172666549683,23.5499992370605,0,0,3.29178237915039,1.52578341960907,30,1.98856115341187,0,1458.62084960938,0,0,1499.51171875,1.23212742805481,0,0.813982486724854,0.733323395252228,0,0.52578341960907,0,3.62239933013916,0,0.439376950263977,0.183091893792152,0,4.27267599105835,0,0,4.8503532409668,2,0,1,1.44834876060486,0,0.0555555559694767,1.33704519271851,0,0.0526229776442051,377,16.3718814849854,0,0,1.24900186061859,0.908560276031494,0,0,0,7.31985712051392,0,0,4.25,0,0,0,0,0,0.16666667163372,4,0,0,0,0,10,0,2,0,14.6983060836792,9.48607063293457,0,0,1920.34289550781,0.100000001490116,8.69686985015869,21.4944458007812,1,8.69190216064453,5.90230369567871,1,7.00575113296509,0,22.3292026519775,15.6241292953491,3.77033662796021,5.05976009368896,30.3289241790771,4,3.68780708312988,31.9931087493896,2.66021800041199,25.660737991333,2.01539397239685,0,0.5,1301.03002929688,3.34162521362305,899,0,0,0,0.19245009124279,0,0,1285.783203125,0,0,0,1950.19226074219,5.32192802429199,12.4214773178101,0,0,1,8,0,6.58292675018311 -InChI%3D1S%2FC14H8O4%2Fc15-9-5-1-3-7-11%289%2914%2818%2912-8%2813%287%2917%294-2-6-10%2812%2916%2Fh1-6%2C15-16H,4.05764627456665,74.5999984741211,0,0,3.02830338478088,1.35069239139557,35,2.20604062080383,0,1456.04833984375,0,0,1853.97216796875,1.50037264823914,0,0.500499069690704,0.82978481054306,0,0.533291578292847,1.25397157669067,3.76783084869385,0,0.478003054857254,0.123337551951408,0,7.07157707214355,0,0,11.0662279129028,0,0,2,1.15068924427032,0,0.0637375190854073,1.68299055099487,0,0.116054050624371,224,13.0050001144409,0,0,2.10549235343933,0,0,0,0,4.83555555343628,0,0,1.98347103595734,0,0,0,0,0,0.17311979830265,0,0,0,0,0,8,0,4,0,12.861442565918,8.6090612411499,2,0,2336.44018554688,0,8.01701831817627,21.0978755950928,0.75,4.81319952011108,0,2,7.26169109344482,0,21.3283672332764,16.0331611633301,0,6.58201360702515,32.6567344665527,6,5.23861265182495,39.6492881774902,3.45582246780396,38.8624114990234,2.42318892478943,0,0.428571432828903,478.040008544922,14.3172817230225,512,0,0,0,0.462436646223068,0,0,1189.06872558594,0,0,0,2170.16137695312,5.16992521286011,9.17502498626709,0,0,2,6,0,5.34349584579468 -InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,1.48871433734894,40.4599990844727,0,0,0.881731867790222,0.471404522657394,8,0.464163094758987,0,331.359985351562,NA,0,60.4979057312012,0.259390205144882,NA,0.129099443554878,0.0496903993189335,0,0.16666667163372,0.333333343267441,1.13807117938995,NA,0.00555555569007993,0.0166666675359011,0,1.04044008255005,NA,0,1.13807117938995,NA,NA,0,0.206806227564812,NA,0.0277777779847383,NA,0,0.0248451996594667,54,6.125,0,NA,NA,0,0,0,NA,2.51999998092651,NA,0,1.48760330677032,0,0,NA,NA,0,0.0833333358168602,0,0,NA,0,0,6,NA,0,0,5.98312759399414,3.80453038215637,NA,0,277.594329833984,0,3.23902487754822,9.54893779754639,0.333333343267441,3.96540641784668,0,NA,2.54033637046814,NA,8.66418361663818,4.29827976226807,0,1.50166130065918,11.3283681869507,2,1.02437734603882,10.1028366088867,0.333333343267441,2.66418385505676,0.0833333358168602,0,0.25,140.020004272461,1,60,0,0,NA,0.16666667163372,0,0,310.432037353516,0,0,0,393.240386962891,4,4.20382833480835,0,NA,0,4,NA,2.27456378936768 -InChI%3D1S%2FC14H15N3%2Fc1-10-5-3-4-6-14%2810%2917-16-12-7-8-13%2815%2911%282%299-12%2Fh3-9H%2C15H2%2C1-2H3,4.02737760543823,50.7400016784668,0,0,2.64204287528992,1.07789754867554,23,1.50930058956146,0,1117.15637207031,0,0,881.951782226562,0.925346910953522,0,0.51109379529953,0.398022681474686,0,0.284517794847488,0,2.53423357009888,0,0.170988291501999,0.0853803232312202,0,2.9505307674408,0,0,3.73431468009949,0,0,0,0.931197345256805,2,0.0518340393900871,0.869828402996063,0.365148365497589,0.0889038145542145,280,13.4320983886719,0,0,0.863490998744965,0.125,0,0,1,6.25,0,0,3.72889423370361,0,0,0,0,0,0.151374712586403,2,0,0,0,2,10,0,2,0,12.2507123947144,8.16470336914062,0,0,1318.65185546875,0,7.23281669616699,18.079963684082,1,5.99731492996216,3.06061792373657,0,5.94160413742065,0,18.8585433959961,10.9420738220215,3.05521059036255,4.19293594360352,25.3294811248779,5,3.29048871994019,24.9942226409912,1.90671277046204,16.4956665039062,1.12100303173065,0,0.5,817.030029296875,3.19322633743286,570,0,0,0,0.326454192399979,0,0,1000.01885986328,1,0,0,1447.97314453125,5.08746290206909,10.0132293701172,0,0,0,7,0,5.50127267837524 -InChI%3D1S%2FC16H15NO2%2Fc17-15-11-5-4-10-14%2815%2916%2818%2919-12-6-9-13-7-2-1-3-8-13%2Fh1-11H%2C12%2C17H2,3.99876475334167,52.3199996948242,0,0,2.60123014450073,0.811611413955688,24,1.63279724121094,0,1156.28894042969,0,0,973.392944335938,0.984897911548615,0,0.293393820524216,0.393091142177582,0,0.19245009124279,0,1.9326856136322,0,0.202849388122559,0.0360843911767006,0.5,2.90577626228333,0,0,3.3189857006073,0,0,2,0.562836349010468,0,0.0598527938127518,0.646886765956879,0,0.0484449155628681,380,15.3900003433228,2,0,0.592703223228455,0,0,1,1,8.32320022583008,0,0,5.11999988555908,0,0,1,0,0,0.185395404696465,0,0,0,0,1,10,0,2,0,13.5017890930176,9.2708568572998,0,0,1304.24255371094,0,7.69137239456177,20.9089260101318,1,15.8097629547119,0,1,6.15531015396118,0,21.1624603271484,12.5101585388184,0,4.77952146530151,27.1031150817871,3,3.41786193847656,26.4911079406738,1.73710739612579,22.2656688690186,1.12476408481598,0,0.5,883.030029296875,2.19251728057861,850,0,0,0,0.203614637255669,1,0,1051.7412109375,0,0,0,1424.09289550781,5.24792766571045,10.4518070220947,0,0,1,9,0,6.0038890838623 -InChI%3D1S%2FC18H25NO7%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2925-9-13-4-6-19%2824%297-5-14%2815%2813%2919%2926-16%2812%2921%2Fh3-4%2C11%2C14-15%2C20%2C23H%2C5-10H2%2C1-2H3,7.39244318008423,110.129997253418,2.16097092628479,0.63245552778244,5.86852264404297,2.73552751541138,50,4.0781135559082,0.262188702821732,2179.55126953125,0,0.214779183268547,3171.91845703125,2.52015900611877,0,1.38454484939575,1.52538549900055,0.0983481705188751,1.089315533638,1.77613854408264,7.20385980606079,0,0.991134285926819,0.372563749551773,2.34654211997986,11.11021900177,0,0.0550966337323189,12.7608585357666,0,0,2,3.07863640785217,0,0.277311682701111,4.12084150314331,0,0.393492609262466,417,20.7270412445068,2,0,4.18836498260498,0.200000002980232,0,2,0,7.78799343109131,0,0,3.6800000667572,0,0.16666667163372,2,0,0,0.498593986034393,2,2,0,1,6,4,0,2,0.200000002980232,19.1125202178955,12.247184753418,2,0,3377.220703125,0,11.6331567764282,31.781270980835,0.5,6.79064464569092,3.2093026638031,3,10.6367406845093,0,31.7087574005127,17.0301761627197,3.49456715583801,8.13015460968018,49.8629684448242,0,5.64428043365479,60.3490829467773,4.1104941368103,57.0169906616211,3.1780207157135,3,0.333333343267441,2159.080078125,7.17539262771606,1430,2.47687101364136,0,0,0.846446871757507,6,0,1815.18688964844,0,0,0,3222.60229492188,5.70043992996216,15.0122747421265,0.127240225672722,0,4,0,0,8.88207626342773 -InChI%3D1S%2FC8H6N4O4S%2Fc1-4%2813%299-8-11-10-7%2817-8%295-2-3-6%2816-5%2912%2814%2915%2Fh2-3H%2C1H3%2C%28H%2C9%2C11%2C13%29,3.89977025985718,145.570007324219,0,0,2.48601484298706,1.44570577144623,20,1.76368987560272,0,1110.88330078125,0,0,1085.38171386719,0.914164245128632,0,0.508303105831146,0.570729970932007,0,0.25,0.512992799282074,2.53411293029785,1,0.303587049245834,0.0410589650273323,0.75394743680954,3.46912670135498,0,0,3.8432080745697,0,0,0,0.790458083152771,1,0.0902296081185341,1.01033639907837,0,0.106034249067307,270,13.4320983886719,0,2,0.884591519832611,0,0,1,0,5.76000022888184,1,0,3.48444437980652,0,0.235702261328697,0,0,0,0.287457466125488,1,0,1,0,3,3,0,0,0,12.4138488769531,8.05855083465576,1,0.504717230796814,1155.16088867188,0,7.64593553543091,27.6655807495117,1,1,0.267261236906052,2,5.50974941253662,0,24.6336917877197,3.71151256561279,1.34123075008392,4.50890254974365,38.0750465393066,4,2.92683410644531,30.351749420166,2.2708842754364,31.4964447021484,1.42817711830139,0,0.5,304.089996337891,3.38654565811157,564,0,0,0,0.464041620492935,0,0,957.189086914062,1.65096366405487,0,0,1506.63659667969,5.08746290206909,9.34025859832764,0.0952579379081726,0,1,2,0,5.20046615600586 -InChI%3D1S%2FC14H16N2O2%2Fc1-17-13-7-9%283-5-11%2813%2915%2910-4-6-12%2816%2914%288-10%2918-2%2Fh3-8H%2C15-16H2%2C1-2H3,3.91345882415771,70.5,0,0,2.800288438797,1.13807117938995,28,1.78141415119171,0,1281.28930664062,0,0,1331.70654296875,1.17809188365936,0,0.451184451580048,0.634576857089996,0,0.319035589694977,0,2.99437594413757,0,0.333140581846237,0.0670614913105965,0,4.12112474441528,0,0,5.2467827796936,0,0,0,0.945359408855438,0,0.0481125228106976,1.10783922672272,0,0.0714758932590485,264,14.4099721908569,0,0,1.17347240447998,0.111111111938953,0,0,2,6.43787002563477,0,0,3.32179927825928,0,0,2,0,0,0.136082768440247,2,0,0,0,0,10,0,2,0.142857149243355,13.1209554672241,8.65139675140381,0,0,1759.42346191406,0,7.43748807907104,20.268913269043,0.800000011920929,5.46963167190552,2.41317749023438,0,6.52149343490601,0,20.660737991333,15.0080585479736,2.7623987197876,4.89777135848999,27.9931087493896,6,3.8245849609375,31.100040435791,2.57619261741638,23.9931087493896,1.61506271362305,0,0.444444447755814,919.039978027344,5.26933193206787,613,0,0,0,0.310875236988068,0,0,1113.48059082031,0,0.111111111938953,0,1750.05871582031,5.16992521286011,10.4352989196777,0,0,0,6,0,5.52816295623779 -InChI%3D1S%2FC9H8O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-4H%2C5-6H2,2.58179330825806,26.2999992370605,0,0,1.79486393928528,0.622008442878723,14,1.22033607959747,0,629.067138671875,0,0,352.019012451172,0.839010834693909,0,0.219913199543953,0.366250514984131,0,0.0833333358168602,0,1.29197371006012,0,0.177149802446365,0.0240562614053488,0.5,1.95425176620483,0,0,2.71106457710266,0,0,0,0.441986858844757,0,0.0532932952046394,0.569400668144226,0,0.0708615332841873,108,7.63888883590698,0,0,0.627074122428894,0,0,1,0,3.1640625,0,0,1.60000002384186,0,0,1,0,0,0.151374712586403,0,0,0,0,0,7,0,1,0,7.68179845809937,5.36017322540283,0,0,700.335083007812,0,4.72284078598022,12.5489377975464,1,6.63197565078735,0,1,3.80187177658081,0,12.9962759017944,8.44211196899414,0,3.1080687046051,18.1028366088867,2,2.60960268974304,15.6604595184326,1.43704426288605,8.99627590179443,0.811929047107697,0,0.5,290.019989013672,1.65096366405487,144,0,0,0,0.282117545604706,2,0,552.516235351562,0,0,0,830.081115722656,4.45943164825439,6.04011106491089,0,0,1,4,0,3.64682960510254 -InChI%3D1S%2FC9H18N6O6%2Fc16-1-13%282-17%297-10-8%2814%283-18%294-19%2912-9%2811-7%2915%285-20%296-21%2Fh16-21H%2C1-6H2,3.70344209671021,169.770004272461,0,0,2.47279214859009,1,33,1.28122961521149,0,1235.06115722656,0,0,1694.75207519531,0.703374028205872,0,0.469574272632599,0.443738043308258,0,0.25,2.15380930900574,2.99156379699707,0,0.247279226779938,0.0670820400118828,0,4.75431346893311,0,0,5.24791097640991,3,0,0,0.923900723457336,0,0.0111803403124213,0.913540661334991,0,0.0149999996647239,267,19.0476188659668,0,3,0.838237881660461,0,0,0,0,9.90397834777832,0,0,5,0,0,0,0,0,0.0680413842201233,0,0,0,0,0,0,0,0,0,15.8280630111694,10.1416206359863,6,3.57165241241455,1813.21472167969,0.75,7.71707439422607,27.8067417144775,0.600000023841858,3.1143274307251,0,0,6.96276092529297,0,25.485330581665,5.66964483261108,0,5.47600698471069,33.5606880187988,3,3.37944531440735,40.4749946594238,2.75789952278137,44.124927520752,2.01971244812012,0,0.375,1101.11999511719,1.5,900,0,0,0,0.117851130664349,6,0,1080.97875976562,1.5,0,0,1641.49060058594,5.39231729507446,11.1092042922974,0,0,0,0,0,5.80719423294067 -InChI%3D1S%2FC11H11N3O3%2Fc12-10%2815%296-9-11%2816%2917-13-14%289%297-8-4-2-1-3-5-8%2Fh1-5H%2C6-7H2%2C%28H2-%2C12%2C13%2C15%2C16%29%2Fp%2B1,4.26125144958496,NA,0,0,2.94622921943665,1.15082406997681,21,2.06939220428467,0,1082.86755371094,1,0,1062.5537109375,1.30302369594574,1,0.499013662338257,0.638883411884308,0,0.164266422390938,0.200000002980232,2.04312229156494,0,0.373366475105286,0.0706011354923248,0.63245552778244,3.19735455513,0,0,4.20879936218262,1,0,0,0.937880158424377,0,0.130180835723877,1.25079369544983,0.200000002980232,0.119633905589581,250,13.4320983886719,0,0,1.26520192623138,0,0,1,0,6.25,0,0,3.72889423370361,0,0.0962250456213951,0,0,0.25,0.334369868040085,0,0,0,0,2,7,0,1,0,12.2507123947144,8.16470336914062,2,1,1249.18774414062,0,7.34785556793213,20.4033718109131,0.800000011920929,8.18502330780029,0,0,5.43359756469727,0,20.4082851409912,8.36483192443848,0,4.48246288299561,28.0409736633301,1,3.52555847167969,24.4324111938477,1.85798621177673,22.5710258483887,1.31580328941345,2,0.444444447755814,884.059997558594,2.24957680702209,537,0,0,0,0.334931492805481,2,0,950.329467773438,0,0,0,1432.67651367188,5.08746290206909,9.50441265106201,0.0527046285569668,0,1,5,0,5.65101289749146 -InChI%3D1S%2FC21H27N5O2S%2Fc1-14-4-5-15%2811-24-14%2910-16-12-25-20%2826-19%2816%2927%2923-8-9-29-13-17-6-7-18%2828-17%2921%282%2C3%2922%2Fh4-7%2C11-12H%2C8-10%2C13%2C22H2%2C1-3H3%2C%28H2%2C23%2C25%2C26%2C27%29,9.11783981323242,NA,1.34428107738495,1.14471423625946,5.73979234695435,2.81377935409546,39,3.77323794364929,0.288675129413605,2215.33349609375,2,0.144337564706802,2282.333984375,2.68252015113831,0,1.51366364955902,1.66494679450989,0.144337564706802,0.550863802433014,0,4.43899011611938,0,1.03576147556305,0.16423474252224,0.100000001490116,5.49454689025879,0,0.0340206921100616,6.98404932022095,0,0,0,1.85451698303223,1,0.0920459628105164,1.98510313034058,0.342918395996094,0.169249266386032,907,23.6586894989014,0,1,2.1931836605072,0.334407120943069,0,0,1,11.0394811630249,1,0,7.57119989395142,0,0.117851130664349,0,0,0,0.293633610010147,3,0,0,1,9,8,1,3,0,20.8551597595215,13.8086814880371,1,0,2660.115234375,0,13.1580781936646,38.4766311645508,0.899999976158142,8.37185859680176,3.69611144065857,0,9.7177906036377,0,36.8315124511719,15.060097694397,2.71982383728027,7.34221315383911,51.1291275024414,4,5.82828140258789,49.3816108703613,3.81750249862671,41.2761383056641,2.32700228691101,2,0.473684221506119,3032.080078125,3.83851146697998,2977,0.995789110660553,0,0,0.5838942527771,5,0,1969.53295898438,1.65096366405487,0,0,2924.31860351562,5.85798120498657,18.1289691925049,0.0340206921100616,0,1,5,0,11.0680208206177 -InChI%3D1S%2FC3H6N6%2Fc4-1-7-2%285%299-3%286%298-1%2Fh%28H6%2C4%2C5%2C6%2C7%2C8%2C9%29,1.5,107.639999389648,0,0,0.75,0.866025388240814,9,0.46875,0,444.217102050781,3,0,196.642059326172,0.1875,3,0.1875,0.0703125,0,0,0,1,0,0,0,0,1.99578189849854,0,0,1.74740028381348,0,0,0,0.1875,0,0.015625,0.234375,3.57165241241455,0.0234375,63,7.11111116409302,0,0,0.1640625,0,0,0,0,2.72222232818604,0,0,2,0,0,0,0,0,0.0680413842201233,0,0,0,0,0,0,0,0,0,6.85337114334106,4.18154048919678,0,0,399.012634277344,0,4.02262210845947,11.1599283218384,0.333333343267441,0,0,0,2.41421365737915,0,10.4956674575806,0,0,2.34933519363403,15.2398920059204,0,0.985598564147949,10.4956674575806,0.696923434734344,8.15992832183838,0,0,0.25,153.059997558594,1.5,84,0,0,0,0.20412415266037,0,0,408.964691162109,1.5,0.75,0,554.723510742188,4.16992521286011,4.5,0,0,3,0,0,2.25 -InChI%3D1S%2FC9H12N2O2%2Fc1-2-13-8-5-3-7%284-6-8%2911-9%2810%2912%2Fh3-6H%2C2H2%2C1H3%2C%28H3%2C10%2C11%2C12%29,2.43099689483643,65.3399963378906,0,0,1.42805981636047,0.816496610641479,14,0.93787944316864,0,660.262329101562,1,0,523.081359863281,0.553022265434265,1,0.207276418805122,0.230938643217087,0,0,0,1.07524120807648,0,0.132687419652939,0,0.142857149243355,1.62162148952484,0,0,1.81219387054443,0,0,0,0.292522490024567,0,0.0277777779847383,0.36137717962265,0.5,0.0252291187644005,171,11.0769233703613,0,0,0.321113467216492,0,0,0,0,5.671875,0,0,4.15224933624268,0,0,1,0,0,0.0833333358168602,1,0,0,0,2,6,0,0,0,9.68179798126221,6.21954536437988,1,0,704.952209472656,0,5.30497550964355,15.2689142227173,0.800000011920929,4.25141477584839,1.50854408740997,0,3.46798777580261,0,14.4948320388794,6.74402570724487,0.57235711812973,2.83077645301819,18.7955665588379,2,2.06282901763916,15.4948320388794,1.10268676280975,13.4948320388794,0.840018510818481,0,0.444444447755814,469.040008544922,0.965489387512207,280,0,0,0,0.117851130664349,1,0,612.173522949219,0,0,0,806.160461425781,4.70043992996216,7.37196969985962,0,0,1,4,0,3.99487996101379 -InChI%3D1S%2FC17H22N2%2Fc1-18%282%2916-9-5-14%286-10-16%2913-15-7-11-17%2812-8-15%2919%283%294%2Fh5-12H%2C13H2%2C1-4H3,5.29852533340454,6.48000001907349,0,0,3.31372451782227,1.40824830532074,26,2.0595850944519,0,1389.14331054688,0,0,1298.74731445312,1.34905076026917,0,0.831987082958221,0.846605122089386,0,0.333333343267441,0,2.89393281936646,0,0.462066680192947,0.149071201682091,0,3.25243210792542,0,0,3.60032296180725,2,0,0,1.37668943405151,0,0.0555555559694767,1.26497995853424,0,0.0641289129853249,364,15.3900003433228,0,0,1.19495368003845,0.908560276031494,0,0,0,7.13580226898193,0,0,4.5,0,0,0,0,0,0.16666667163372,4,0,0,0,0,11,0,2,0,13.8280630111694,9.05855083465576,0,0,1712.71203613281,0.100000001490116,8.28534698486328,19.7199764251709,1,11.8767204284668,6.56572437286377,0,6.33510780334473,0,20.9971122741699,14.3116302490234,3.11060929298401,4.65260648727417,27.6647415161133,4,3.58629703521729,26.6647415161133,2.48700189590454,20.3323707580566,1.60180592536926,0,0.5,1422.02001953125,1.53261888027191,816,0,0,0,0.214076176285744,1,0,1239.6875,0,0,0,1820.95654296875,5.24792766571045,12.2203359603882,0,0,0,8,0,6.58590936660767 -InChI%3D1S%2FC9H13N%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5H%2C10H2%2C1-3H3,2.8123927116394,26.0200004577637,0,0,1.73803389072418,0.952529728412628,13,1.19118571281433,0,635.339721679688,0,0,323.829498291016,0.484116762876511,0,0.527510583400726,0.262891709804535,0,0.272165536880493,0,2.00613451004028,0,0.0240562614053488,0.0833333358168602,0,2.69851565361023,0,0,3.27736973762512,0,0,0,0.849679350852966,0,0.020833333954215,1.12373566627502,0,0.0745281279087067,76,8.10000038146973,0,0,1.08678770065308,0.75,0,0,1,2.93877553939819,0,0,1.75,0,0,0,0,0,0.0555555559694767,3,0,0,0,3,3,0,3,0,7.72361469268799,4.60906076431274,0,0,706.945068359375,0,4.39026069641113,10.3599882125854,0.666666686534882,0.5,2.38110160827637,0,3.34344482421875,0,10.1661853790283,5.11154460906982,5.4989185333252,2.35571956634521,14.3323707580566,4,1.30466866493225,13.664740562439,0.69780433177948,7.16618537902832,0.111111111938953,0,0.400000005960464,439.010009765625,3.53277564048767,110,0,0,0,0.222222223877907,0,0,577.388061523438,0,0,0,836.310852050781,4.32192802429199,6.73205089569092,0,0,0,2,0,3.44337558746338 -InChI%3D1S%2FC7H10N2%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C8-9H2%2C1H3,2.11602544784546,52.0400009155273,0,0,1.30329406261444,0.760079681873322,10,0.658956468105316,0,502.644897460938,0,0,168.950820922852,0.423842519521713,0,0.323895931243896,0.117556966841221,0,0.16666667163372,0,1.47827804088593,0,0.0138888889923692,0.0481125228106976,0,1.55802857875824,0,0,2.07593297958374,0,0,0,0.526780605316162,0,0.0240562614053488,0.428561210632324,0,0.0518340393900871,67,7.11111116409302,0,0,0.475100815296173,0,0,0,2,2.72222232818604,0,0,1.70414197444916,0,0,0,0,0,0.0680413842201233,1,0,0,0,1,5,0,1,0,6.85337114334106,4.19837713241577,0,0,483.969482421875,0,3.87279200553894,9.7199764251709,0.666666686534882,1.65096366405487,1.14471423625946,0,2.86036610603333,0,9.33237075805664,5.85380077362061,1.5,1.81676292419434,12.664740562439,3,1.33160018920898,10.8309259414673,0.504473328590393,4.69235849380493,0.0680413842201233,0,0.400000005960464,289.019989013672,1.65096366405487,84,0,0,0,0.20412415266037,0,0,464.611755371094,0,0.25,0,632.385803222656,4.16992521286011,5.38675117492676,0,0,0,3,0,2.81538414955139 -InChI%3D1S%2FC16H14O6%2Fc17-10-2-1-8-13-9-4-12%2819%2911%2818%293-7%289%295-16%2813%2C21%296-22-15%288%2914%2810%2920%2Fh1-4%2C13%2C17-21H%2C5-6H2,5.89342260360718,110.379997253418,2.7494592666626,0,4.49941635131836,2.37328267097473,44,3.52325654029846,0.144337564706802,1968.73278808594,0,0.0481125228106976,2634.70703125,2.6401481628418,0,1.08019459247589,1.69437479972839,0.0645497217774391,0.767676472663879,1.60495579242706,5.791907787323,0,1.11082172393799,0.216936945915222,1.12116694450378,9.40066242218018,0,0.0161374304443598,14.7481441497803,0,0,0,2.13801145553589,0,0.20584724843502,3.3087306022644,0,0.373236387968063,364,15.5232000350952,0,0,4.35941314697266,0,0,0,0,5.25,0,0,2.25921511650085,0,0.0680413842201233,1,0,0,0.410886287689209,0,0,0,1,1,10,0,5,0,15.645899772644,10.4045028686523,5,0,3216.9697265625,0,10.5139799118042,26.6468143463135,1,4.299147605896,0,0,9.47815322875977,0,27.3246440887451,18.8937854766846,0,7.93161392211914,44.6492881774902,8,6.97484397888184,52.0792541503906,5.46465110778809,42.7558479309082,4.23166036605835,1,0.5,1059.06005859375,12.7888317108154,912,3.33070135116577,0,0,1.04570031166077,2,0,1566.45446777344,0,0,0,3110.509765625,5.45943164825439,11.4452810287476,0.0510310381650925,0,0,4,0,6.85290288925171 -InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,1.6148077249527,0,0,0,1.03527474403381,0.20412415266037,7,0.589121699333191,0,404.009490966797,0,0,119.919326782227,0.335167527198792,0,0.0962250456213951,0.0823979601264,0,0,0,0.492799282073975,0,0.0261891391128302,0,0,0.594861328601837,0,0,0.492799282073975,0,0,1,0.179152488708496,0,0.0320750139653683,0.174792468547821,0,0.0185185186564922,60,6.125,1,0,0.119434997439384,0,0,1,0,3.11111116409302,0,0,1.79999995231628,0,0,0,0,0,0.102062076330185,0,0,0,0,0,5,0,1,0,5.81999111175537,3.9318516254425,0,0,327.250152587891,0,2.91228413581848,8,0.666666686534882,7.73231601715088,2.00414514541626,0,2.30209517478943,0,8,3.96540641784668,0.5,1.59538793563843,9,1,1.10517168045044,7,0.348461717367172,3,0.144337564706802,0,0.400000005960464,200,0,64,0,0,0,0.0721687823534012,0,0,387.989349365234,0,0,0,453.287109375,4,4.67120838165283,0,0,0,5,0,2.60760712623596 -InChI%3D1S%2FC15H11NO2%2Fc1-9%2817%2916-10-6-7-12-11-4-2-3-5-13%2811%2915%2818%2914%2812%298-10%2Fh2-8H%2C1H3%2C%28H%2C16%2C17%29,4.26361179351807,49.6599998474121,0,0,3.00054216384888,1.34915363788605,29,2.27241086959839,0,1445.34655761719,0,0,1577.84594726562,1.55821192264557,0,0.514241755008698,0.882829666137695,0,0.323801517486572,0.142857149243355,2.95542764663696,0,0.563910663127899,0.0919627845287323,0,5.34781932830811,0,0,7.73912763595581,0,0,1,1.0362104177475,1,0.136760577559471,1.56660902500153,0,0.194826200604439,274,13.0050001144409,0,0,1.84317934513092,0,0,1,0,5.17479181289673,0,0,2.40000009536743,0,0.0641500279307365,0,0,0,0.396968424320221,1,0,0,0,1,8,0,4,0,12.6983060836792,8.66470336914062,1,0,2029.86047363281,0,8.1076192855835,19.9089260101318,0.800000011920929,7.31527996063232,1.10296475887299,1,6.64392232894897,0,20.9965553283691,17.4995098114014,1.63417851924896,6.02679395675659,31.0482978820801,5,4.98770570755005,30.9928302764893,3.41338419914246,27.3249225616455,2.67926692962646,0,0.444444447755814,655.030029296875,8.90736103057861,581,0,0,0,0.71921294927597,0,0,1200.4599609375,0,0,0,2117.51586914062,5.16992521286011,9.8441276550293,0.03125,0,2,7,0,5.69032859802246 -InChI%3D1S%2FC9H13ClN6%2Fc1-4-12-7-13-6%2810%2914-8%2815-7%2916-9%282%2C3%295-11%2Fh4H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29,4.39143514633179,84.2699966430664,0.816496610641479,1.56827390193939,2.19350671768188,1.90403020381927,20,1.47768831253052,0.25,1074.71862792969,4,0,1132.23889160156,0.838843941688538,0,1.04173386096954,0.592630088329315,0.125,0,0,2.39749026298523,0,0.202830567955971,0,0,3.52449893951416,0,0,3.75694727897644,0,1,0,0.906518399715424,1,0.020833333954215,1.14153695106506,0.968096256256104,0.0433563962578773,214,14.0625,0,0,1.02706205844879,0.595275402069092,0,0,0,6.07438039779663,0,0,4.81663513183594,0,0,0,1,0,0.0680413842201233,3,0,0,1,4,0,0,1,0,12.1817979812622,7.46465682983398,0,0,1277.3681640625,0,7.05489540100098,25.8726825714111,0.800000011920929,0.142857149243355,1.76032793521881,0,4.63336229324341,0,19.7797756195068,1.63976919651031,2.13413596153259,3.63458013534546,30.235387802124,0,2.39183592796326,26.4238719940186,1.90850913524628,28.9024486541748,0.875172734260559,2,0.444444447755814,849.070007324219,1.5,456,0.944940805435181,0,0,0.164266422390938,1,0,965.335815429688,4.0612621307373,0,0,1408.24291992188,5,10.3901281356812,0,0,1,0,0,5.5685772895813 -InChI%3D1S%2FC9H15Cl6O4P%2Fc10-1-7%282-11%2917-20%2816%2C18-8%283-12%294-13%2919-9%285-14%296-15%2Fh7-9H%2C1-6H2,5.78922080993652,54.5699996948242,0,0,4.35024881362915,1.5391491651535,27,2.80833506584167,0.176776692271233,1085.41638183594,0,0,1496.80285644531,1.24844062328339,0,0.5362189412117,0.582466661930084,0.0186432246118784,0,0,2.70314264297485,0,0.507346272468567,0,1.5,4.35466432571411,0,0,5.61238050460815,0,0,0,1.27636277675629,0,0,1.742511510849,0,0,237,20,0,0,1.5740704536438,0,0,0,0,10.6875,0,0,7.55555534362793,0,0,3,6,0,0,0,0,0,0,6,3,0,0,1.5,15.5960121154785,9.47753524780273,0,0,1399.67517089844,0,7.47059869766235,75.0248107910156,1,3.1143274307251,0,1,5.80852508544922,0,41.4477081298828,6.15591335296631,0,4.07282114028931,47.0863075256348,0,2.79787707328796,68.7642059326172,1.20710682868958,98.7882614135742,1,3,0.5,776.109985351562,0.75,826,0,0,0,0,6,0,1034.09533691406,0,0,0,1299.50927734375,5.32192802429199,15.0822010040283,0,0,0,0,0,9.06329250335693 -InChI%3D1S%2FC18H14N4O7S%2Fc23-21%2824%2914-7-9-15%2817%2811-14%2922%2825%2926%2920-13-6-8-16%2818%2810-13%2930%2827%2C28%2929%2919-12-4-2-1-3-5-12%2Fh1-11%2C19-20H%2C%28H%2C27%2C28%2C29%29,6.7988429069519,178.449996948242,0,0,4.48233270645142,3.19487428665161,47,3.01777005195618,0.288675129413605,2369.26123046875,2,0.117851130664349,3185.31860351562,2.0588219165802,0,0.944983303546906,1.09027087688446,0.0323152802884579,0.783269762992859,3.40521645545959,5.32076215744019,2,0.655505359172821,0.144504502415657,0,7.57592582702637,0,0.00932861771434546,10.6086912155151,0,0,0,1.58587408065796,0,0.0801875367760658,1.94636559486389,0,0.0944978967308998,724,24.638671875,0,0,2.2173900604248,0,0,0,0,10.7448015213013,0,0,6.75,0,0,0,0,0,0.23814482986927,0,0,0,0,0,18,0,0,0,21.8885402679443,14.1468858718872,1,0.679617702960968,3422.28100585938,0.25,13.8722171783447,42.9889869689941,0.875,12.0717220306396,0,6,10.0990676879883,0,44.5499572753906,19.1076068878174,0,8.17313480377197,57.5307807922363,7,6.82468318939209,59.4565315246582,4.68100070953369,60.392936706543,3.2804319858551,0,0.466666668653488,1246.11999511719,5.76800155639648,2579,0,0,0,0.329094469547272,0,0,2021.43090820312,0.200000002980232,0,0,3345.28002929688,5.90689039230347,15.5090932846069,0,1,0,11,0,9.09359264373779 -InChI%3D1S%2FC9H6N2O2%2Fc12-11%2813%298-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6H,2.60936951637268,58.7099990844727,0,0,1.8081157207489,0.772165536880493,19,1.23543560504913,0,774.993591308594,0,0,624.944458007812,0.799857139587402,0,0.241052553057671,0.350372791290283,0,0.259679704904556,0.5,1.88458144664764,1,0.180684030056,0.0438259430229664,0,3.02254009246826,0,0,4.2090048789978,0,0,0,0.520524203777313,0,0.0455728359520435,0.691280603408813,0,0.0585863515734673,130,9.55102062225342,0,1,0.74322247505188,0,0,0,0,4.02216053009033,0,0,1.91999995708466,2,0,0,0,0,0.151374712586403,0,0,0,0,1,7,0,1,0,9.25914859771729,6.2876935005188,0,0.333333343267441,976.756591796875,0,5.54716634750366,15.2689142227173,1,6.28816270828247,0,2,4.48649168014526,0,15.6054878234863,8.30252838134766,0,3.81595873832703,21.2695789337158,1,3.07484126091003,21.5192813873291,1.70910620689392,18.100040435791,1.1527236700058,0,0.5,244.039993286133,2.38110160827637,226,0,0,0,0.24254684150219,0,0,666.318420410156,0,0,0,1048.83264160156,4.70043992996216,6.67502546310425,0,0,0,6,0,3.76991963386536 -InChI%3D1S%2FC7H11N5O2%2Fc1-8-7%2813%295-6%2812%283%2910-14%299-4-11%285%292%2Fh4H%2C1-3H3%2C%28H%2C8%2C13%29,2.68015837669373,83.0800018310547,0,0,1.77034056186676,0.95430064201355,20,1.0570262670517,0,731.583679199219,0,0,754.75341796875,0.575538814067841,0,0.38500115275383,0.213208377361298,0,0.298720806837082,0.16666667163372,2.49289393424988,0,0.0549275614321232,0.0769962221384048,0,4.02668571472168,0,0,5.20361995697021,1,0,0,0.75650680065155,2,0.0562112145125866,0.928751349449158,0,0.0653920620679855,145,12.0714282989502,0,2,0.94315493106842,0.56462162733078,0,1,0,5.18559551239014,0,0,2.53439998626709,0,0.0962250456213951,0,0,0,0.207336157560349,3,0,0,0,1,1,0,0,0,10.7151784896851,6.61259078979492,1,2.49804949760437,918.485229492188,0.333333343267441,5.56690359115601,17.3488788604736,0.75,0,0.877205312252045,1,4.78266382217407,0,16.7412128448486,1.31037068367004,3.22147059440613,3.48384523391724,22.3222961425781,2,2.33338594436646,24.1250953674316,1.23774707317352,23.8999347686768,0.485082000494003,0,0.428571432828903,443.070007324219,2.38110160827637,290,0,0,2,0.332864671945572,0,0,643.710205078125,0.766309440135956,0,0,997.622375488281,4.80735492706299,8.16888046264648,0.0288675129413605,0,1,1,1,3.85864663124084 -InChI%3D1S%2FC12H26N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-14%282%2913-15%2Fh3-12H2%2C1-2H3,4.29133272171021,32.6699981689453,0,0,2.72465872764587,0.288675129413605,13,1.69211292266846,0,658.997741699219,0,0,516.498352050781,1.07150459289551,0,0.141421362757683,0.669279813766479,0,0,0,0.492799282073975,0,0.410752266645432,0,0,0.348461717367172,0,0,0.246399641036987,1,0,0,0.157735019922256,1,0,0.111535504460335,0,0,277,15,0,0,0.0788675099611282,0.0833333358168602,0,0,0,12.0714282989502,0,0,11.928994178772,0,0,0,0,0,0,2,0,0,0,2,9,0,0,0,11.3555250167847,7.30806064605713,0,1,587.957580566406,0,5.13052225112915,16.4944458007812,0.857142865657806,15.159595489502,3.91727495193481,1,3.49740028381348,0,15.2458248138428,0,0,2.00758361816406,15.0520219802856,0,1.29457592964172,13.9965543746948,0.827015101909637,11.6644620895386,0.522287964820862,0,0.461538463830948,1390.03002929688,0,538,0,0,0,0,10,0,673.723327636719,0,0,0,647.329223632812,4.90689039230347,10.373743057251,0,0,0,0,0,6.35312223434448 -InChI%3D1S%2FC7H7NO%2Fc1-6-4-2-3-5-7%286%298-9%2Fh2-5H%2C1H3,1.87777376174927,29.4300003051758,0,0,1.21380233764648,0.402368932962418,10,0.665845394134521,0,416.833618164062,0,0,142.609664916992,0.349479258060455,0,0.208887293934822,0.0993278697133064,0,0.117851130664349,0,1.06903564929962,0,0.0225656107068062,0.0372678004205227,0,1.40829122066498,0,0,1.30473780632019,0,0,0,0.396654009819031,1,0.0277777779847383,0.36655655503273,0,0.0402003787457943,67,7.11111116409302,0,0,0.294865041971207,0,0,0,0,3.23966932296753,0,0,1.70414197444916,0,0,0,0,0,0.0833333358168602,1,0,0,0,1,5,0,1,0,6.69023466110229,4.3425350189209,0,0,391.916656494141,0,3.43006896972656,10.1344566345215,0.666666686534882,3.96540641784668,1.3731781244278,1,2.81349611282349,0,9.719651222229,4.29827976226807,1.41421353816986,1.99955224990845,11.6644620895386,2,1.20977282524109,11.1627397537231,0.469913214445114,6.16246128082275,0.176776692271233,0,0.400000005960464,184.020004272461,1,86,0,0,0,0.142258897423744,0,0,386.559661865234,0,0,0,503.310974121094,4.16992521286011,5.16486310958862,0,0,0,4,0,2.73353123664856 -InChI%3D1S%2FC17H17ClO3%2Fc1-17%282%2C16%2819%2920-3%2921-15-10-6-13%287-11-15%2912-4-8-14%2818%299-5-12%2Fh4-11H%2C1-3H3,5.57166004180908,35.5299987792969,1.57125854492188,2.0800838470459,3.33383083343506,2.08073353767395,31,2.06583952903748,0.20412415266037,1477.47668457031,0,0.144337564706802,1540.85986328125,1.28309404850006,0,1.12360525131226,0.685382962226868,0.102062076330185,0.576132595539093,0,4.12805366516113,0,0.392142742872238,0.103465132415295,0.816496610641479,5.11439657211304,0,0.0170103460550308,5.82603883743286,0,0,0,1.43263149261475,0,0.0555555559694767,1.59116077423096,0,0.0706150457262993,426,17.3553714752197,0,0,1.47534155845642,0.944940805435181,0,1,0,7.51300716400146,0,0,4.73338222503662,0,0,2,1,0,0.16666667163372,3,0,0,1,2,10,0,3,0.333333343267441,15.4578189849854,9.9198522567749,0,0,1908.12280273438,0,9.30275917053223,31.0361614227295,0.857142865657806,9.90748405456543,3.53533577919006,1,7.37979888916016,0,25.6121978759766,14.4015293121338,2.88494110107422,5.11881542205811,38.0025863647461,4,3.89253330230713,38.7770576477051,2.48553776741028,28.2801055908203,1.7287585735321,0,0.461538463830948,1101.0400390625,2.45254445075989,1040,1.42066359519958,0,0,0.23848395049572,0,0,1299.17041015625,0,0,0,1996.11413574219,5.39231729507446,12.9774408340454,0,0,1,8,0,6.93442583084106 -InChI%3D1S%2FC6H6O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4%2C7-8H,1.51639783382416,40.4599990844727,0,0,0.849709272384644,0.577350258827209,7,0.452632397413254,0,328.346710205078,0,0,62.6283111572266,0.286066293716431,0,0.149071201682091,0.0496903993189335,0,0,0.200000002980232,0.816496610641479,0,0,0,0,0.760079681873322,0,0,1.13807117938995,0,0,0,0.172132596373558,0,0.0277777779847383,0.135756701231003,0,0.0248451996594667,58,6.125,0,0,0.137870818376541,0,0,0,0,2.51999998092651,0,0,1.79999995231628,0,0,0,0,0,0.0833333358168602,0,0,0,0,0,6,0,0,0,5.98312759399414,3.78769373893738,2,0,254.883850097656,0,3.3650438785553,9.54893779754639,0.666666686534882,3.30192732810974,0,0,2.30453038215637,0,8.66418361663818,5.65685415267944,0,1.4267463684082,11.3283681869507,2,1.30473780632019,8.32836818695068,0.333333343267441,2.66418385505676,0,0,0.400000005960464,140.020004272461,0.333333343267441,62,0,0,0,0.16666667163372,0,0,308.535888671875,0,0,0,387.7119140625,4,4.20382833480835,0,0,0,4,0,2.2685809135437 -InChI%3D1S%2FC6H12N2OS2%2Fc1-4-8%287-9%295%282%2911-6%283%2910-4%2Fh4-6H%2C1-3H3,6.12146329879761,83.2699966430664,0,0,4.26949596405029,0.896162390708923,15,4.23922872543335,0,1045.99731445312,0,0,626.098388671875,2.20354986190796,0,1.56514763832092,1.53787672519684,0,0.19245009124279,0,1.81169605255127,0,0.162610501050949,0.163299322128296,0,3.20645904541016,NA,0,3.24168944358826,1,0,0,2.33698868751526,1,0.129099443554878,4.39554738998413,0,0.445033371448517,91,9.09090900421143,0,0,4.83120584487915,0.75,0,0,0,3.59999990463257,0,0,1.9753086566925,0,0,0,NA,0,0.0555555559694767,3,0,0,0,6,0,2,0,0,8.43072128295898,5.14706563949585,0,1,1178.23229980469,0,4.60324668884277,24.7499504089355,1,0,0,1,3.48151588439941,0,18.9249649047852,0,4.32674884796143,3.08074188232422,33.2520294189453,0,1.3610360622406,23.7292385101318,0.993793487548828,20.4489231109619,0.157134845852852,3,0.5,419.049987792969,1.5,146,0,0,0,0.205950379371643,0,0,931.032897949219,0,0,0,1350.36865234375,4.45943164825439,8.48421573638916,0,0,0,0,0,5.45944976806641 -InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,1.23747742176056,33.3699989318848,0,0,0.735937893390656,0.20412415266037,4,0.402544885873795,0,239.709121704102,0,0,45.4687423706055,0.107501164078712,0,0.0833333358168602,0.0248451996594667,0,0,0,0.492799282073975,0,0,0,0.333333343267441,0.594861328601837,0,0,0.20412415266037,0,0,0,0.133492842316628,0,0.0277777779847383,0.126366481184959,0,0.0124225998297334,44,5.14285707473755,0,0,0.0248451996594667,0,0,0,0,2.34375,1,0,1.1851851940155,0,0.144337564706802,0,0,0,0.102062076330185,0,0,0,0,2,3,0,0,0,5.11288404464722,3.4318516254425,1,0,112.339195251465,0,2.55873084068298,8.54893779754639,1,3.30192732810974,0,0,2.05209517478943,0,7.99627590179443,2.82842707633972,0,1.41861128807068,9.32836818695068,1,0.492799282073975,5.10656118392944,0.20412415266037,2.66418385505676,0,0,0.5,127.019996643066,0,43,0,0,0,0.102062076330185,1,0,228.301025390625,0,0,0,272.952056884766,3.80735492706299,3.7946195602417,0.039283711463213,0,0,3,0,2.06494927406311 -InChI%3D1S%2FC12H11N3%2Fc1-7-12-8-4-2-3-5-9%288%2915-10%2812%296-11%2813%2914-7%2Fh2-6%2C15H%2C1H3%2C%28H2%2C13%2C14%29,4.01067686080933,NA,0,0,2.92850494384766,1.10490465164185,24,2.32988119125366,0,1222.32299804688,1,0,1239.11499023438,1.52366364002228,1,0.520670175552368,0.885730266571045,0,0.247525274753571,0,2.48997497558594,0,0.486917287111282,0.0983733981847763,0,4.83013200759888,0,0,6.76416397094727,0,0,0,1.07771527767181,0,0.12146982550621,1.76038682460785,0.70710676908493,0.20365908741951,182,10.1730108261108,0,1,2.07696032524109,0,0,1,0,3.78559994697571,0,0,1.6457142829895,2,0.0785674229264259,0,0,0,0.350916475057602,1,0,0,0,1,8,0,2,0,10.4138488769531,7.25402021408081,0,0,1661.07177734375,0,6.83538341522217,16.079963684082,0.75,4.28426074981689,1.05421149730682,0,5.74842691421509,0,17.8309268951416,10.8581981658936,2.44948983192444,5.47612047195435,26.6894702911377,2,4.23943901062012,25.3294811248779,3.06746768951416,21.7170867919922,2.06396985054016,1,0.428571432828903,631.030029296875,7.79327058792114,324,0,0,1,0.691662490367889,1,0,1013.67510986328,0.25,0,0,1798.36926269531,4.90689039230347,8.54107189178467,0.0279508493840694,0,1,4,0,5.13637113571167 -InChI%3D1S%2FC3H3N3O3%2Fc7-2-1-6%285-9%293%288%294-2%2Fh1H2%2C%28H%2C4%2C7%2C8%29,1.44990408420563,82.3300018310547,0,0,0.835255920886993,0.6910440325737,9,0.468852669000626,0,309.458099365234,0,0,91.9251861572266,0.151495426893234,0,0.182246178388596,0.0234473999589682,0,0.117851130664349,0.696238338947296,1.35015892982483,0,0.00263523147441447,0.0129099441692233,0,2.03815960884094,NA,0,1.85018289089203,1,0,0,0.259228616952896,2,0.0460565350949764,0.261830419301987,0,0.0264359842985868,66,7.11111116409302,0,0,0.138123199343681,0,0,1,0,2.72222232818604,0,0,1.4693877696991,0,0.0962250456213951,0,0,0,0.260491460561752,0,0,0,0,1,0,0,0,0,6.85337114334106,4.23638200759888,1,1.41421353816986,231.914138793945,0,3.72218799591064,12.4033708572388,0.666666686534882,0,0,2,2.80838751792908,0,11.2423791885376,1.41421353816986,0,2.24152088165283,15.5706853866577,0,1.13403356075287,12.2935647964478,0.300349175930023,7.98796224594116,0.0680413842201233,0,0.400000005960464,72.0599975585938,0.5,85,0,0,0,0.300349175930023,1,0,277.480987548828,0.333333343267441,0,0,400.168212890625,4.16992521286011,4.31245756149292,0.0353553406894207,0,2,0,0,2.15090656280518 -InChI%3D1S%2FC19H20O4%2Fc1-2-3-13-22-18%2820%2916-11-7-8-12-17%2816%2919%2821%2923-14-15-9-5-4-6-10-15%2Fh4-12H%2C2-3%2C13-14H2%2C1H3,5.09678745269775,52.5999984741211,0,0,3.31069374084473,0.947694182395935,31,2.02693772315979,0,1384.1923828125,0,0,1535.60217285156,1.26641654968262,0,0.34552201628685,0.595686554908752,0,0.248005643486977,0.200000002980232,2.37849545478821,0,0.328884333372116,0.0448895953595638,1.26491105556488,3.67015910148621,0,0,5.07293701171875,0,0,0,0.689586639404297,0,0.0598527938127518,0.850783288478851,0,0.050458237528801,492,19.3263893127441,0,0,0.878518044948578,0,0,2,0,10.7799997329712,0,0,6.42804956436157,0,0,2,0,0,0.185395404696465,1,0,0,0,3,11,0,3,0.200000002980232,16.4933528900146,11.2195453643799,0,0,1744.67468261719,0,9.14390182495117,26.0978755950928,1,16.0009994506836,1.88038718700409,2,7.35468292236328,0,25.9925518035889,16.7202339172363,0.70085734128952,5.72011423110962,33.5414886474609,3,4.47736597061157,35.317195892334,2.55774283409119,34.645565032959,1.6691118478775,0,0.5,1430.0400390625,4.32963848114014,1340,0,0,0,0.168393835425377,4,0,1245.00085449219,0,0,0,1746.57409667969,5.52356195449829,13.1575727462769,0,0,2,9,0,7.69254112243652 -InChI%3D1S%2FC6H12N2O2%2Fc1-3-4-8%287-10%295-6%282%299%2Fh3%2C6%2C9H%2C1%2C4-5H2%2C2H3,2.09094405174255,52.9000015258789,0,0,0.930291533470154,0.61237245798111,9,0.595223367214203,0,375.259613037109,0,0,283.071472167969,0.232384234666824,0,0.28257417678833,0.0762748569250107,0,0,0.200000002980232,0.702015101909637,0,0,0,0,1.05889523029327,NA,0,1.03240871429443,1,0,1,0.237944543361664,1,0,0.299103409051895,0,0,81,10,1,0,0.196648836135864,0.16666667163372,0,1,0,5.76000022888184,0,0,5.53086423873901,0,0,0,0,0,0,1,0,0,0,3,1,0,0,0,7.98312759399414,4.70190715789795,1,1,337.65576171875,0,3.69249796867371,12.2689142227173,1,1.65096366405487,2.2941734790802,1,2.0790114402771,0,10.5779161453247,1.31037068367004,0.894427180290222,1.56355690956116,11.8823909759521,0,0.891010880470276,10.8823909759521,0.235702261328697,10.8821125030518,0,1,0.5,351.040008544922,0,134,0,0,0,0,2,0,375.952972412109,0,0,0,399.824768066406,4.32192802429199,6.02590990066528,0,0,0,0,0,3.07532382011414 -InChI%3D1S%2FC12H12N2%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C13-14H2,3.24401688575745,52.0400009155273,0,0,2.15470051765442,0.910683631896973,18,1.35113930702209,0,973.666687011719,0,0,750.532104492188,0.940455734729767,0,0.359116762876511,0.453038930892944,0,0.0833333358168602,0,1.75930559635162,0,0.220227867364883,0.0277777779847383,0,2.1989119052887,0,0,2.88035488128662,0,0,0,0.607122421264648,0,0.0555555559694767,0.66037505865097,0,0.0598527938127518,200,10.5155553817749,0,0,0.709639012813568,0,0,0,2,4.67999982833862,0,0,2.75,0,0,0,0,0,0.16666667163372,0,0,0,0,0,10,0,2,0,9.96625518798828,6.75402021408081,0,0,1134.39038085938,0,6.03990364074707,14.7199764251709,0.800000011920929,9.90748405456543,0,0,4.7876935005188,0,15.3323707580566,14.0599384307861,0,3.51453518867493,20.6647415161133,4,3.00613451004028,18.6647415161133,1.83991479873657,12.3323707580566,1.04034233093262,0,0.444444447755814,547.02001953125,1.89484846591949,315,0,0,0,0.262891709804535,0,0,862.495239257812,0,0.111111111938953,0,1273.98278808594,4.80735492706299,7.77350282669067,0,0,0,8,0,4.47008466720581 -InChI%3D1S%2FC5H11N3O2%2Fc1-4%282%293-8%287-10%295%286%299%2Fh4H%2C3H2%2C1-2H3%2C%28H2%2C6%2C9%29,2.38121271133423,76.75,0,0,0.88113397359848,0.90824830532074,10,0.504345059394836,0,377.6416015625,0,0,266.973541259766,0.239603415131569,1,0.528958976268768,0,0,0.16666667163372,0.25,1.30333185195923,0,0,0.0158113874495029,0,1.48899304866791,0,0,1.64746475219727,1,0,0,0.376960664987564,1,0,0.366807729005814,0.333333343267441,0,72,10,0,0,0.327708035707474,0.5,0,0,0,4.76033067703247,0,0,4.48000001907349,0,0,0,0,0.5,0,2,0,0,0,3,0,0,1,0,8.14626407623291,4.57458591461182,1,1,349.820404052734,0,4.04189395904541,12.6289024353027,0.666666686534882,0,1,1,2.24134039878845,0,10.744101524353,1.41421353816986,2,1.5157356262207,13.5189418792725,0,0.877664387226105,12.5744714736938,0,11.4906749725342,0,1,0.400000005960464,310.049987792969,0.333333343267441,127,0,0,0,0,1,0,370.547027587891,0,0,0,427.261840820312,4.32192802429199,6.03434610366821,0,0,1,0,0,2.95896434783936 -InChI%3D1S%2FC4H10N2S%2Fc1-5-4%287%296%282%293%2Fh1-3H3%2C%28H%2C5%2C7%29,1.81803393363953,54.4000015258789,0,0,1.20000004768372,0.569035589694977,6,0.200000002980232,0,355.403137207031,0,0,67.3225250244141,0,0,0.357770889997482,0,0,0.235702261328697,0,1.27614235877991,0,0,0.134164080023766,0,0.70710676908493,0,0,0.235702261328697,1,0,0,0.802492260932922,1,0,0.368328154087067,0,0,36,7,0,0,0.134164080023766,0.944940805435181,0,0,0,3.06122446060181,0,0,2.66666674613953,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,5.86180734634399,3.18073916435242,0,0.5,262.535614013672,0,2.62954902648926,13.847728729248,1,0,0,0,1.78202176094055,0,8.50071144104004,0,1.5,0.471404522657394,11.5869159698486,0,0,11.5079116821289,0,2,0,0,0.5,214.029998779297,0,46,0,0,0,0,0,0,367.093475341797,0,0,0,376.565032958984,3.80735492706299,5.73606777191162,0,0,1,0,0,2.45967483520508 -InChI%3D1S%2FC16H12N2O4%2Fc1-21-15-7-11%283-5-13%2815%2917-9-19%2912-4-6-14%2818-10-20%2916%288-12%2922-2%2Fh3-8H%2C1-2H3,4.17943716049194,77.3199996948242,0,0,3.02496814727783,1,34,1.99745404720306,0,1438.11962890625,0,0,1742.03283691406,1.32508969306946,0,0.413617253303528,0.720633685588837,0,0.25,0.0769230797886848,2.83955383300781,0,0.410250902175903,0.0582068078219891,0.565685451030731,4.52105855941772,0,0,6.01738595962524,0,0,0,0.935856699943542,2,0.0481125228106976,1.18002331256866,0,0.0652146935462952,436,18.3402652740479,0,0,1.25627017021179,0.111111111938953,0,0,0,9.33333301544189,0,0,4.75,0,0,2,0,0,0.136082768440247,2,0,0,0,0,10,0,2,0.142857149243355,15.9493827819824,10.72740650177,0,0,2071.6337890625,0,8.58043003082275,25.8178520202637,0.857142865657806,7.4118709564209,2.94648861885071,2,7.39518117904663,0,25.6572933197021,16.784143447876,2.7623987197876,6.08401489257812,33.100040435791,6,4.89532232284546,37.7642250061035,3.27899479866028,35.9856605529785,2.2660276889801,0,0.461538463830948,763.059997558594,5.26933193206787,1119,0,0,0,0.271017521619797,0,0,1240.69995117188,0.111111111938953,0,0,1963.3369140625,5.45943164825439,11.9915218353271,0,0,0,6,0,6.25348806381226 -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%2C1-6H3,11.6217861175537,114.879997253418,0,0,9.67653846740723,2.90588569641113,86,7.66955947875977,0,3974.11352539062,0,0,6477.1591796875,6.09141540527344,0,1.49384617805481,4.22990322113037,0,0.862055361270905,0.142857149243355,8.21538829803467,0,3.05062794685364,0.339695811271667,2.34948968887329,14.295521736145,0,0,21.8372764587402,1,0,0,3.81254911422729,0,0.233735054731369,6.02780055999756,0,0.488013982772827,1423,33.8842163085938,0,1,8.34400749206543,1.42058408260345,0,2,0,14.6319446563721,0,0,6.43681001663208,2,0.0785674229264259,7,0,0,0.492096543312073,6,0,0,0,2,17,0,6,2.85762429237366,31.1202278137207,21.3451309204102,0,0.333333343267441,6799.107421875,0,18.8552913665771,51.6901969909668,1,8.723801612854,6.86201000213623,2,17.5771636962891,0,55.1443977355957,35.1200637817383,13.6887922286987,15.3319873809814,80.19189453125,7,13.3397436141968,97.4848098754883,10.1862277984619,100.837020874023,8.09396457672119,6,0.5,5852.10986328125,28.4149227142334,6905,0,0,1,1.11555051803589,5,0,3232.54345703125,0,0,0,6016.50537109375,6.45943164825439,25.9550495147705,0.0279508493840694,0,2,5,0,14.8399686813354 -InChI%3D1S%2FC6H3N3O5%2Fc10-6-8-7-5%2814-6%293-1-2-4%2813-3%299%2811%2912%2Fh1-2H%2C%28H%2C8%2C10%29,2.28478240966797,118.110000610352,0,0,1.39687383174896,1.12200844287872,16,0.8557990193367,0,593.039794921875,0,0,493.169769287109,0.407811045646667,0,0.235366374254227,0.208117932081223,0,0.25,0.595275402069092,2.28916168212891,1,0.0853527933359146,0.0195423923432827,1.55976951122284,2.90863704681396,0,0,3.23302745819092,0,0,0,0.377327859401703,0,0.0515597760677338,0.413099646568298,0,0.0492051392793655,181,10.5155553817749,0,2,0.327450573444366,0,0,0,0,4.24489784240723,2,0,2.34319519996643,0,0.235702261328697,0,0,0,0.321975260972977,0,0,0,0,2,3,0,0,0.333333343267441,10.1293916702271,6.66470384597778,1,0.365148365497589,582.422119140625,0,6.25553274154663,18.9523086547852,1,1,0,2,4.85859775543213,0,18.6259365081787,3.69772696495056,0,3.76564860343933,27.4200954437256,4,2.46063017845154,21.4234485626221,1.74958980083466,17.874942779541,0.952015101909637,0,0.5,142.080001831055,2.52506470680237,310,0,0,0,0.435857951641083,0,0,509.767639160156,1,0,0,812.725158691406,4.80735492706299,6.57654809951782,0.0544331036508083,0,0,2,0,3.43675565719604 -InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,1.32277643680573,114.370002746582,0,0,0.643270075321198,0.879652798175812,10,0.199653878808022,0,281.453369140625,1,0,163.687026977539,0.0682109594345093,1,0.193169504404068,0.00745355989784002,0,0.16666667163372,0.721124768257141,1.41222512722015,1,0,0.025000000372529,0,1.54151904582977,0,0,1.48079812526703,1,0,0,0.265360414981842,1,0,0.147634759545326,0.816496610641479,0,81,10,0,0,0.0991049334406853,0,0,0,0,4.76033067703247,0,0,4.48000001907349,0,0,0,0,0.816496610641479,0,1,0,0,0,0,0,0,0,0,8.14626407623291,4.57458591461182,0,2.37841415405273,262.471405029297,0.333333343267441,3.99236512184143,14.1233472824097,1,0,0,3,2.45854473114014,0,12.0451154708862,0,0.5,1.37824678421021,15.0133867263794,0,0.560840666294098,13.1006908416748,0.19245009124279,11.8469696044922,0,0,0.5,106.080001831055,0,130,0,0,0,0,0,0,273.602447509766,0.333333343267441,0,0,319.592895507812,4.32192802429199,5.0663857460022,0,0,1,0,0,2.14214968681335 -InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,2.30930733680725,0,0,0,1.30749583244324,0.577350258827209,7,0.681525647640228,0,480.79052734375,0,0,101.468994140625,0.59917026758194,0,0.377964466810226,0.125988155603409,0,0,0,0.816496610641479,0,0,0,0,0.760079681873322,0,0,1.13807117938995,0,0,0,0.436435788869858,0,0.0277777779847383,0.344206035137177,0,0.0629940778017044,58,6.125,0,0,0.499412149190903,0,0,0,0,2.51999998092651,0,0,1.79999995231628,0,0,0,2,0,0.0833333358168602,0,0,0,0,0,6,0,0,0,5.98312759399414,3.78769373893738,0,0,375.508026123047,0,3.3650438785553,23.4255065917969,0.666666686534882,3.30192732810974,0,0,2.30453038215637,0,11.9034748077393,5.65685415267944,0,1.4267463684082,17.8069496154785,2,1.30473780632019,14.8069496154785,0.333333343267441,5.90347480773926,0,0,0.400000005960464,88.0199966430664,0.333333343267441,62,0,0,0,0.16666667163372,0,0,452.600219726562,0,0,0,564.630737304688,4,5.57718801498413,0,0,0,4,0,2.95526051521301 -InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,2.18815040588379,52.0400009155273,0,0,1.3642612695694,0.760079681873322,10,0.679777145385742,0,541.586669921875,0,0,178.294006347656,0.447884202003479,0,0.343221783638,0.123998917639256,0,0.16666667163372,0,1.47827804088593,0,0.0157485194504261,0.0545544736087322,0,1.55802857875824,0,0,2.07593297958374,0,0,0,0.571411728858948,0,0.0240562614053488,0.458181768655777,0,0.0550550147891045,67,7.11111116409302,0,0,0.517970085144043,0,0,0,2,2.72222232818604,0,0,1.70414197444916,0,0,0,1,0,0.0680413842201233,0,0,0,0,0,6,0,0,0,6.85337114334106,4.19837713241577,0,0,513.872619628906,0,3.87279200553894,17.4327297210693,0.666666686534882,1.65096366405487,0,0,2.86036610603333,0,11.2841081619263,5.85380077362061,0,1.81676292419434,16.5682163238525,3,1.33160018920898,17.0104885101318,0.504473328590393,6.64409589767456,0.0680413842201233,0,0.400000005960464,184.029998779297,1.65096366405487,84,0,0,0,0.20412415266037,0,0,498.368713378906,0,0.25,0,677.832336425781,4.16992521286011,5.5206446647644,0,0,0,3,0,2.88233089447021 -InChI%3D1S%2FCH4N2O2%2Fc2-1-3%284%295%2Fh1-2H2,0.515308678150177,71.8399963378906,0,0,0.149071201682091,0.40824830532074,2,0,0,62.7831077575684,0,0,0,0,0,0.0527046285569668,0,0,0,0.5,0.40824830532074,1,0,0,0,0,0,0,0,0,0,0,0.0304290316998959,0,0,0,0,0,19,5,0,0,0,0,0,0,1,2.25,0,0,4,0,0,0,0,0.5,0,0,0,0,0,0,0,0,0,0,4.28445720672607,2.27005553245544,0,0,22.8864154815674,0,1.80209517478943,7.26891422271729,0.5,0,0,2,0.816496610641479,0,5.43930244445801,0,0,0,5.79864120483398,0,0,3.10693192481995,0,0,0,0,0.333333343267441,44.0400009155273,0,18,0,0,0,0,1,0,72.651496887207,0,0,0,51.8413887023926,3.32192802429199,2.54816722869873,0,0,0,0,0,1.08962440490723 -InChI%3D1S%2FC10H12N4O5%2Fc15-6-5-12-3-4-13%2810%2812%2916%2911-7-8-1-2-9%2819-8%2914%2817%2918%2Fh1-2%2C7%2C15H%2C3-6H2,3.79405236244202,115.099998474121,0,0,2.55986714363098,1.22990751266479,24,1.64156377315521,0,1002.52374267578,0,0,898.155883789062,0.817192554473877,0,0.381352722644806,0.423421412706375,0,0.359116762876511,0.858374238014221,2.96685934066772,1,0.205031365156174,0.0421064645051956,0.851924121379852,3.86401534080505,0,0,4.1025915145874,2,0,0,0.750211536884308,1,0.11298480629921,0.899851620197296,0,0.107274606823921,362,15.3900003433228,1,0,0.687176108360291,0,0,1,0,7.13580226898193,1,0,3.98615908622742,0,0.214076176285744,0,0,0,0.383682519197464,0,0,0,0,5,3,0,0,0,13.8280630111694,9.1133918762207,1,1.21644043922424,1088.45776367188,0.655185341835022,8.00582599639893,24.3122978210449,1,5.69722318649292,0,3,6.52515745162964,0,23.9585838317871,6.41287565231323,0,4.95518445968628,33.1168899536133,2,3.26609754562378,30.2268962860107,2.21333169937134,24.373498916626,1.2958699464798,0,0.5,682.090026855469,0.825481832027435,807,0,0,0,0.523541152477264,4,0,876.030517578125,0,0,0,1336.04174804688,5.24792766571045,9.92953872680664,0.0840206891298294,0,1,2,0,5.57080984115601 -InChI%3D1S%2FC7H7N3O2%2Fc1-10%289-12%297-4-2-6%288-11%293-5-7%2Fh2-5H%2C1H3,2.21294140815735,62.0999984741211,0,0,1.45126187801361,0.606493055820465,15,0.776368796825409,0,564.584716796875,0,0,358.952758789062,0.451580822467804,0,0.249071195721626,0.204993769526482,0,0.117851130664349,0.125,1.58205497264862,0,0.0797359496355057,0.0333333350718021,0,1.86607563495636,0,0,1.84254634380341,1,0,0,0.466725438833237,2,0.0277777779847383,0.422864824533463,0,0.0248451996594667,138,10.0833330154419,0,0,0.346078842878342,0,0,0,0,4.88888883590698,0,0,2.77777767181396,0,0,0,0,0,0.0833333358168602,1,0,0,0,0,6,0,0,0,8.97469139099121,5.77438688278198,0,0.894427180290222,620.398010253906,0,4.57458591461182,14.6289024353027,1,3.30192732810974,1.15470051765442,2,3.91745018959045,0,13.9654760360718,5.65685415267944,0.63245552778244,2.49884915351868,16.8826694488525,2,1.73876953125,17.3254795074463,1.1175240278244,11.9931087493896,0.706875443458557,0,0.5,229.050003051758,0.333333343267441,210,0,0,0,0.107038088142872,0,0,511.828674316406,0.16666667163372,0,0,705.663391113281,4.58496236801147,6.46753835678101,0,0,0,4,0,3.28094267845154 -InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,1.10355484485626,25.7800006866455,0,0,0.589406788349152,0.288675129413605,2,0.315737873315811,0,182.786804199219,0,0,0,0.0666666701436043,0,0.100000001490116,0,0,0,0,0.40824830532074,0,0,0,0,0.433012694120407,0,0,0,0,0,0,0.115470051765442,0,0.0333333350718021,0.100000001490116,0,0,29,4.16666650772095,0,2,0,0,0,0,0,1.63265311717987,0,0,0.979591846466064,0,0.144337564706802,0,0,0,0.144337564706802,1,0,0,0,4,0,0,0,0,4.40577745437622,2.8938467502594,0,0,53.0506248474121,0,2.38962864875793,6.71997594833374,0.5,1,0.666666686534882,0,1.64384686946869,0,6.66474103927612,1,1,1.12993609905243,8.02472877502441,1,0.288675129413605,2,0,0,0,0,0.333333343267441,91.0199966430664,0,26,0,0,2,0,0,0,177.625076293945,0.5,0,0,206.013076782227,3.58496260643005,3.54912781715393,0.0333333350718021,0,0,2,0,1.79694473743439 -InChI%3D1S%2FC3H3N3O2S%2Fc4-3-5-1-2%289-3%296%287%298%2Fh1H%2C%28H2%2C4%2C5%29,2.7559826374054,NA,0,0,1.91718125343323,0.788675129413605,8,1.20842349529266,0,511.059204101562,1,0,165.736129760742,0.425992429256439,1,0.419733047485352,0.109920993447304,0,0.16666667163372,0.5,1.38960480690002,1,0,0.0372678004205227,0,1.48102939128876,0,0,1.5398815870285,0,0,0,0.685956180095673,0,0.118401698768139,0.674776256084442,0.5,0.0735943987965584,68,7.11111116409302,0,0,0.380187124013901,0,0,0,0,2.72222232818604,0,0,1.70414197444916,0,0.117851130664349,0,0,0.25,0.185892507433891,0,0,0,0,2,0,1,0,0,6.85337114334106,4.19837713241577,0,0.333333343267441,331.779632568359,0,3.92232084274292,17.7566547393799,0.666666686534882,0,0,2,2.67818427085876,0,14.1112432479858,1.41421353816986,0,1.85662066936493,22.1411895751953,0,1.12507581710815,14.6355266571045,0.464615613222122,7.13110399246216,0,1,0.400000005960464,124.059997558594,0.5,87,0,0,0,0.20412415266037,1,0,458.732238769531,0,0,0,636.030700683594,4.16992521286011,5.27291202545166,0.125,0,1,0,0,3.20462822914124 -InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,1.62891709804535,52.0400009155273,0,0,0.996011316776276,0.471404522657394,8,0.51089733839035,0,401.463745117188,0,0,75.6475601196289,0.286372244358063,0,0.16666667163372,0.0641500279307365,0,0.16666667163372,0,1.13807117938995,0,0.00925925932824612,0.0277777779847383,0,1.04044008255005,0,0,1.13807117938995,0,0,0,0.288675129413605,0,0.0277777779847383,0.222222223877907,0,0.0320750139653683,54,6.125,0,0,0.19245009124279,0,0,0,2,2.51999998092651,0,0,1.48760330677032,0,0,0,0,0,0.0833333358168602,0,0,0,0,0,6,0,0,0,5.98312759399414,3.80453038215637,0,0,343.092742919922,0,3.23902487754822,8.7199764251709,0.333333343267441,3.96540641784668,0,0,2.54033637046814,0,8.33237075805664,4.29827976226807,0,1.50166130065918,10.664740562439,2,1.02437734603882,9.02472877502441,0.333333343267441,2.33237051963806,0.0833333358168602,0,0.25,200.020004272461,1,60,0,0,0,0.16666667163372,0,0,377.296203613281,0,0.333333343267441,0,480.260833740234,4,4.46410179138184,0,0,0,4,0,2.40470051765442 -InChI%3D1S%2FC16H9NO2%2Fc18-17%2819%2914-9-7-12-5-4-10-2-1-3-11-6-8-13%2814%2916%2812%2915%2810%2911%2Fh1-9H,4.69783401489258,45.8199996948242,0,0,3.70234870910645,1.327721118927,37,2.8791196346283,0,1781.34252929688,0,0,2313.82104492188,2.20071029663086,0,0.548986315727234,1.37704575061798,0,0.440702944993973,0.5,3.5546669960022,1,0.903378665447235,0.125559389591217,0,6.40637397766113,0,0,10.1799898147583,0,0,0,1.33495843410492,0,0.0865562632679939,2.0941755771637,0,0.171763509511948,264,12.7190084457397,0,0,2.83492112159729,0,0,0,0,4.77685928344727,0,0,1.91920030117035,6,0,0,0,0,0.234708055853844,0,0,0,0,0,10,0,6,0,12.9827632904053,9.25401973724365,0,0,2907.99926757812,0,8.66962051391602,20.9089260101318,1,11.3588514328003,0,2,7.77773332595825,0,23.2731170654297,23.7199459075928,0,7.16763401031494,34.7710227966309,1,6.44055080413818,38.8269233703613,4.93668413162231,35.4911079406738,3.95706343650818,0,0.5,619.030029296875,10.6712808609009,596,0,0,0,0.556452393531799,0,0,1428.90856933594,0,0,0,2711.5166015625,5.24792766571045,9.95986270904541,0,0,0,9,0,6.06482315063477 -InChI%3D1S%2FC10H9Cl4NO2S%2Fc11-9%2812%2910%2813%2C14%2918-15-7%2816%295-3-1-2-4-6%285%298%2815%2917%2Fh1-2%2C5-6%2C9H%2C3-4H2,8.20241355895996,62.6800003051758,0.730296730995178,0,6.16645097732544,2.13230037689209,30,3.44831490516663,0.20412415266037,2025.01196289062,0,0.20412415266037,2071.3046875,2.69017839431763,0,2.80946946144104,1.70590054988861,0.454568654298782,1.06674861907959,0.25,5.07260036468506,0,1.16393792629242,1.65731203556061,0,5.97718906402588,0,0.584445416927338,8.53145694732666,1,0,2,5.94472932815552,0,0.184332758188248,5.07513189315796,0,0.278502225875854,235,14.4099721908569,2,0,5.51774215698242,0,0,2,0,5.17479181289673,0,0,2.65927982330322,0,0.0641500279307365,0,4,0,0.347716152667999,0,0,0,1,2,2,1,2,0,13.4996356964111,8.34304141998291,0,0,2677.8310546875,0,8.34166049957275,56.8876953125,1,3.96540641784668,0,2,6.90099382400513,0,31.5867538452148,6.99928522109985,0,4.82265472412109,73.2724914550781,0,4.03859043121338,90.4400482177734,2.42504143714905,42.1304550170898,1.55934536457062,3,0.5,478.079986572266,4.4615421295166,567,1.85053586959839,0,0,0.615596115589142,2,0,1708.55078125,0,0,0,2885.89379882812,5.16992521286011,12.8249940872192,0.0372678004205227,0,2,0,0,7.62444305419922 -InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,1.22474491596222,18.4599990844727,0,0,0.744016945362091,0,3,0.439826399087906,0,169.141845703125,0,0,0,0.25,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0416666679084301,0,0,0,36,4.16666650772095,0,0,0,0,0,0,0,2.22222232818604,0,0,1.33333337306976,0,0,2,0,0,0.125,0,0,0,0,4,0,0,0,0.333333343267441,4.24264049530029,3,0,0,84.6071166992188,0,2.12132024765015,7.54893827438354,0,3.30192732810974,0,0,1.5,0,7.32836771011353,0,0,1.06066012382507,7.32836771011353,0,0.75,3.77446913719177,0,0,0,0,0,166.020004272461,0,27,0,0,0,0,4,0,169.214233398438,0,0,0,169.141845703125,3.58496260643005,3.6449236869812,0,0,0,0,0,2.15470051765442 -InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,2.17082047462463,20.2299995422363,0,3,0,2,0,0,0.5,141.682571411133,0,0,0,0,0,1.17082035541534,0,0.223606795072556,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12,5,0,0,0,1.5,0,0,0,1,0,0,NA,0,0,0,0,0,0,3,0,0,1,3,0,0,1,0,4.5,2,1,0,0,0,3,5.77446889877319,1,0,0,0,0,0,4.33209180831909,0,0,0,6.99627590179443,0,0,0,0,0,0,0,0.5,176.009994506836,0,16,0,0,0,0,0,0,154.24462890625,0,0,0,159.966644287109,3.32192802429199,3.94721364974976,0,0,0,0,0,1.72360682487488 -InChI%3D1S%2FC10Cl10O%2Fc11-2-1%2821%293%2812%296%2815%294%282%2C13%298%2817%295%282%2C14%297%283%2C16%299%286%2C18%2910%288%2C19%2920,12.0342350006104,17.0699996948242,0,0,15.3058862686157,4.49102544784546,72,13.9175109863281,0.644337594509125,5266.41943359375,0,2.2745189666748,5272.8779296875,11.7746887207031,0,4.87904167175293,8.83083152770996,0.72766101360321,5.66212558746338,0,18.0511207580566,0,5.95126962661743,6.60338497161865,0,39.6188278198242,0,2.77818655967712,78.5701141357422,0,0,1,20.1084079742432,0,3.82886695861816,44.4492645263672,0,11.9094018936157,221,13.4399995803833,0,0,89.2619247436523,0,0,0,0,2.22222232818604,0,0.125,0.449999988079071,0,0.894337594509125,0,10,0,3.57286286354065,0,0,0,9,0,1,0,8,0,16.0773506164551,9.15470027923584,0,0,10821.19921875,0,11.5013885498047,98.9020080566406,0.5,0,0,1,14.3867511749268,0,44.8494644165039,0,0,13.2141017913818,116.025581359863,0,11.3249454498291,273.047332763672,8.67335605621338,258.300506591797,5.88321208953857,0,0.333333343267441,205.110000610352,0,604,4.44149208068848,21.1966533660889,0,10.947527885437,0,0,3548.76123046875,0,0,0.125,10314.2861328125,5.39231729507446,16.7471828460693,0.941946685314178,0,1,0,0,9.37359142303467 -InChI%3D1S%2FC9H18N3OP%2Fc1-7-4-10%287%2914%2813%2C11-5-8%2811%292%2912-6-9%2812%293%2Fh7-9H%2C4-6H2%2C1-3H3,5.5693998336792,35.9099998474121,0,0,3.85719609260559,1.65688526630402,21,2.66695809364319,0.0962250456213951,830.572814941406,0,0.117851130664349,901.077575683594,1.92078721523285,0,1.13975882530212,1.20468366146088,0.0245071537792683,0.526099443435669,0,3.12415623664856,0,0.458294034004211,0.207752674818039,0,5.51616716384888,0,0.0300150103867054,7.33290529251099,3,0,0,1.86773252487183,0,0.90119993686676,2.75216841697693,0,1.61390435695648,145,9.2421875,0,0,3.69058609008789,0.5,0.70710676908493,0,0,2.56790113449097,0,1.06066012382507,1.22222220897675,0,0.353553384542465,0,0,0,1.28617906570435,3,0,0,0,6,3,0,0,0,10.0854215621948,6.54756593704224,0,0,981.677673339844,1.5,6.824462890625,21.504846572876,1,0.75,2.44297575950623,1,5.01814985275269,0,25.4545764923096,3.57165241241455,3.07795667648315,3.77942204475403,30.7119560241699,0,2.55213809013367,29.7232933044434,1.49578189849854,22.99338722229,0.569035589694977,3,0.5,974.049987792969,0.75,277,0,0,0,2.73115706443787,3,0.547722578048706,658.260437011719,0,0,0.915329873561859,897.658264160156,4.80735492706299,9.27441596984863,0.367607325315475,0,0,0,0,5.8545241355896 -InChI%3D1S%2FC15H18N4O%2Fc1-3-18%284-2%2915-7-5-13%286-8-15%2916-17-14-9-11-19%2820%2912-10-14%2Fh5-12H%2C3-4H2%2C1-2H3,4.30491876602173,51.0200004577637,0,0,3.04368019104004,1.03025674819946,27,1.90591275691986,0,1249.24890136719,0,0,1174.93981933594,1.04868912696838,0,0.396268248558044,0.477697223424911,0,0.0833333358168602,0,2.31471371650696,0,0.275714963674545,0.0372678004205227,0,3.08560180664062,0,0,3.46993780136108,1,0,0,0.853253901004791,2,0.0526229776442051,1.0364910364151,0,0.0460993200540543,416,16.3718814849854,0,0,0.854234516620636,0.25,0,0,0,8.44444465637207,0,0,5.05785131454468,0,0,0,0,0,0.16666667163372,2,0,0,0,6,9,0,0,0,14.3720331192017,9.723876953125,0,0.80820620059967,1533.94348144531,0.100000001490116,8.06062984466553,22.2144203186035,0.857142865657806,10.7678203582764,3.84444212913513,1,6.72542476654053,0,23.0767517089844,10.000599861145,1.10064244270325,4.99284839630127,29.6584072113037,3,3.82047343254089,29.4922218322754,2.31810832023621,22.6891918182373,1.55042791366577,0,0.461538463830948,1141.05004882812,0.793700516223907,970,0,0,0,0.249296993017197,2,0,1123.193359375,1,0,0,1590.71057128906,5.32192802429199,11.7301187515259,0,0,0,8,0,6.68184566497803 -InChI%3D1S%2FC19H18N2O7S2%2Fc1-10-6-12%283%2916%287-11%2810%292%2920-21-18-15-5-4-14%2829%2823%2C24%2925%298-13%2815%299-17%2819%2818%2922%2930%2826%2C27%2928%2Fh4-9%2C22H%2C1-3H3%2C%28H%2C23%2C24%2C25%29%28H%2C26%2C27%2C28%29,8.40797328948975,170.449996948242,0,0,5.63296222686768,4.49929523468018,53,3.58156704902649,0.577350258827209,2875.71923828125,0,0.262188702821732,3942.80078125,2.51046848297119,0,1.62494599819183,1.50457644462585,0.0646305605769157,1.34128963947296,4.30676078796387,7.44308948516846,0,0.92621511220932,0.344697833061218,0,10.3020887374878,0,0.0201003775000572,14.6900253295898,0,0,0,2.81330037117004,2,0.0629317909479141,3.07616209983826,0,0.171208724379539,637,24.638671875,0,0,3.81333756446838,0.766309440135956,0,0,0,9.09440040588379,0,0,5.50676393508911,2,0,0,0,0,0.168957859277725,3,0,0,0,3,11,0,5,0,22.4303569793701,13.7857303619385,3,0,4469.6083984375,0,14.7718133926392,48.3967666625977,0.857142865657806,3.48769187927246,3.15662884712219,4,10.860032081604,0,51.7024192810059,17.4492378234863,6.50509548187256,8.51923656463623,64.9798049926758,8,6.93633079528809,69.1001434326172,4.97932291030884,66.1468048095703,3.83591842651367,0,0.461538463830948,1630.10998535156,12.5511426925659,2399,0,0,0,0.491633713245392,0,0,2426.29956054688,1,0,0,4276.69189453125,5.90689039230347,17.0673828125,0,2,0,6,0,10.1495666503906 -InChI%3D1S%2FC17H21N3%2Fc1-19%282%2915-9-5-13%286-10-15%2917%2818%2914-7-11-16%2812-8-14%2920%283%294%2Fh5-12%2C18H%2C1-4H3,5.25760221481323,30.3299999237061,0,0,3.34475517272949,1.52578341960907,30,2.01914501190186,0,1531.79089355469,0,0,1593.89318847656,1.24741947650909,1,0.8254514336586,0.748991012573242,0,0.52578341960907,0,3.62239933013916,0,0.458151817321777,0.19073785841465,0,4.27267599105835,0,0,4.8503532409668,2,0,1,1.4901270866394,0,0.0555555559694767,1.38528668880463,0,0.0526229776442051,377,16.3718814849854,0,0,1.30079197883606,0.908560276031494,0,0,0,7.31985712051392,0,0,4.25,0,0,0,0,0.333333343267441,0.16666667163372,4,0,0,0,0,10,0,2,0,14.6983060836792,9.48607063293457,0,0,2036.25830078125,0.100000001490116,8.69686985015869,21.079963684082,1,8.69190216064453,5.90230369567871,0,7.00575113296509,0,22.1632976531982,15.6241292953491,3.77033662796021,5.05976009368896,29.9971122741699,4,3.68780708312988,31.3294811248779,2.66021800041199,24.9971122741699,2.01539397239685,0,0.5,1384.03002929688,3.34162521362305,899,0,0,0,0.19245009124279,0,0,1349.19128417969,0,0,0,2054.35205078125,5.32192802429199,12.5132293701172,0,0,1,8,0,6.62880229949951 -InChI%3D1S%2FC15H10F3NO%2Fc16-15%2817%2C18%2914%2820%2919-11-5-6-13-10%288-11%297-9-3-1-2-4-12%289%2913%2Fh1-6%2C8H%2C7H2%2C%28H%2C19%2C20%29,4.65773344039917,29.1000003814697,1.26940941810608,0,3.30901336669922,2.37977266311646,31,2.42484259605408,0.288675129413605,1427.49633789062,1,0.20412415266037,1465.00964355469,1.70747196674347,0,0.616966426372528,1.0067013502121,0.0134987309575081,0.80401074886322,0,4.35027503967285,0,0.651005148887634,0.101629339158535,0,5.26935577392578,0,0.00275541702285409,7.16660213470459,0,0,0,1.16830015182495,0,0.153896108269691,1.61710619926453,0,0.219937637448311,342,14.9173555374146,0,0,1.88057208061218,0,0,1,0,5.65289258956909,0,0,3.12244892120361,0,0.0785674229264259,0,0,0,0.37359693646431,0,0,0,1,1,9,0,4,0,14.3280630111694,9.44850826263428,0,0,1924.634765625,0,9.54988098144531,25.640588760376,1,9.72837352752686,0,1,7.43842792510986,3,24.409818649292,17.9952964782715,0,5.76847648620605,40.6356010437012,5,4.91395950317383,37.5196762084961,3.40921974182129,26.7419090270996,2.65972423553467,0,0.5,644.049987792969,5.9316611289978,828,1.4816472530365,0,0,0.628175258636475,1,0,1184.48718261719,0,0,0,2080.86767578125,5.32192802429199,10.2906999588013,0.0441941730678082,0,1,7,0,6.0435619354248 -InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,2.48500919342041,91.6399993896484,0,0,1.60023438930511,1.20511829853058,18,0.908044517040253,0,590.211669921875,0,0,442.694610595703,0.545857548713684,0,0.357958495616913,0.23871710896492,0,0.398974478244781,1.44224953651428,2.49942326545715,NA,0.0595029816031456,0.0604486875236034,0,3.04623436927795,NA,0,3.673011302948,NA,NA,0,0.642356038093567,NA,0.0240562614053488,0.643627762794495,0,0.0455728359520435,123,11.0769233703613,0,NA,0.635187149047852,0,0,0,0,4.48148155212402,NA,0,2.72108840942383,0,0,NA,NA,0,0.0680413842201233,1,0,NA,0,1,5,NA,1,0,10.0080718994141,6.01974439620972,NA,0,712.9287109375,0.25,5.70230436325073,16.8178520202637,1,1.65096366405487,1.14471423625946,NA,4.09772968292236,NA,15.5462341308594,5.85380077362061,1.5,2.92551803588867,21.5420475006104,3,2.08057975769043,21.4876613616943,1.45856332778931,18.0132789611816,0.481853455305099,0,0.5,205.059997558594,1.65096366405487,240,0,0,NA,0.146608799695969,0,0,520.869018554688,0,0,0,780.119567871094,4.70043992996216,6.75947093963623,0,NA,0,3,NA,3.41554427146912 -InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,0.333223581314087,23.7900009155273,0,0,0.0912870913743973,0,1,0,0,62.993824005127,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,14,4,1,0,0,0,0,1,0,3,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.41421365737915,1.91421353816986,0,0,15.285120010376,0,1,4.35998821258545,0.5,1,1.41421353816986,0,0.5,0,3.16618514060974,0,0,0,2.16618514060974,0,0,1.16618525981903,0,0,0,0,0.333333343267441,24.0100002288818,0,10,0,0,0,0,0,0,80.1797943115234,0,0,0,38.3469696044922,3,2.23167061805725,0,0,0,0,0,0.920530200004578 -InChI%3D1S%2FC7H6N2O4%2Fc1-5-6%288%2810%2911%293-2-4-7%285%299%2812%2913%2Fh2-4H%2C1H3,2.43548393249512,91.6399993896484,0,0,1.67000353336334,1.13128232955933,19,1.0071976184845,0,603.23193359375,0,0,485.518005371094,0.484665840864182,0,0.328635036945343,0.183000296354294,0,0.429300367832184,1.44224953651428,2.51677393913269,2,0.07236647605896,0.086066298186779,0,3.77983808517456,0,0,4.35032272338867,0,0,0,0.710035920143127,0,0.0240562614053488,0.826527535915375,0,0.0455728359520435,119,11.0769233703613,0,0,0.74670273065567,0,0,0,0,4.48148155212402,0,0,2.47933888435364,0,0,0,0,0,0.0680413842201233,1,0,0,0,1,5,0,1,0,10.0080718994141,6.03658103942871,0,0,762.645141601562,0.25,5.60576343536377,16.8178520202637,1,2.38110160827637,0.908560276031494,4,4.13821697235107,0,15.5462341308594,4.58575630187988,1.88988161087036,3.31346035003662,21.5420475006104,3,1.93341875076294,22.6538467407227,1.08348917961121,20.6774616241455,0.54997193813324,0,0.5,205.059997558594,2.38110160827637,234,0,0,0,0.146608799695969,0,0,529.473999023438,0,0,0,803.134460449219,4.70043992996216,6.75947093963623,0,0,0,3,0,3.42152738571167 -InChI%3D1S%2FC5H10N4O2%2Fc10-6-8-2-1-3-9%287-11%295-4-8%2Fh1-5H2,2.42417883872986,65.3399963378906,0,0,1.67962336540222,0.40824830532074,15,1.0535089969635,0,488.458953857422,0,0,248.72021484375,0.648854851722717,0,0.200000002980232,0.419041931629181,0,0,0.142857149243355,0.985598564147949,0,0.114640727639198,0,0,1.15226519107819,0,0,0.986532926559448,2,0,0,0.364492356777191,2,0,0.378715604543686,0,0,112,9.09090900421143,0,0,0.299803733825684,0,0,0,0,4.79289960861206,0,0,2.84444451332092,0,0,0,0,0,0,0,0,0,0,4,1,0,0,0,8.10444831848145,5.36370325088501,0,2,623.486877441406,0.333333343267441,4.05680131912231,13.9888906478882,0.75,5.23410606384277,0,2,3.36260867118835,0,13.4916486740112,0,0,2.27177762985229,15.4364137649536,0,1.5618349313736,17.6854667663574,1.20710682868958,10.3807144165039,0.603553414344788,0,0.428571432828903,331.059997558594,0,158,0,0,0,0,5,0,452.192657470703,0.200000002980232,0,0,577.057800292969,4.45943164825439,6.14088487625122,0,0,0,0,0,3.53005933761597 -InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,3.24013328552246,61.2700004577637,0,0,1.99590170383453,0.985598564147949,18,1.20782077312469,0,916.785034179688,0,0,689.641540527344,0.826755523681641,0,0.328532844781876,0.312006711959839,0,0,0,1.62954914569855,0,0.158763229846954,0,0,1.96420383453369,0,0,2.76322031021118,0,0,0,0.447398453950882,0,0.0555555559694767,0.456324309110641,0,0.054755475372076,240,11.484375,0,0,0.496450453996658,0,0,0,2,5.36507940292358,0,0,3.5,0,0,1,0,0,0.16666667163372,0,0,0,0,0,12,0,0,0,10.6733617782593,7.23718357086182,0,0,1003.67889404297,0,6.48749780654907,16.4944458007812,1,8.69190216064453,0,0,4.93752384185791,0,16.9965553283691,12.3619976043701,0,3.60103964805603,22.9931087493896,4,3.21497464179993,19.9931087493896,1.65425360202789,12.9965543746948,1.06531405448914,0,0.5,574.030029296875,1.53261888027191,404,0,0,0,0.284517794847488,0,0,824.628967285156,0,0.100000001490116,0,1170.47814941406,4.90689039230347,8.1817512512207,0,0,0,8,0,4.62833309173584 -InChI%3D1S%2FC16H16N4O4S%2Fc21-9-7-19%288-10-22%2916-11-3-1-2-4-12%2811%2917-15%2818-16%2913-5-6-14%2825-13%2920%2823%2924%2Fh1-6%2C21-22H%2C7-10H2,6.27945184707642,143.539993286133,0,0,4.64748382568359,1.43883216381073,39,3.2766969203949,0,2170.0224609375,0,0,3038.03564453125,2.07356119155884,0,0.720680296421051,1.25968253612518,0,0.441638320684433,0.801725924015045,3.68395328521729,1,0.75514817237854,0.11977531015873,0,5.71374607086182,0,0,8.25113487243652,1,0,0,1.58810973167419,0,0.136952355504036,2.07750344276428,0,0.158318534493446,454,19.7530860900879,0,2,2.29982614517212,0,0,0,0,9.27392292022705,0,0,4.646399974823,2,0.117851130664349,0,0,0,0.274971663951874,0,0,1,0,7,8,0,1,0,17.8111896514893,12.134560585022,2,1.06365919113159,3129.35107421875,0.142857149243355,10.5183887481689,35.6655807495117,0.833333313465118,10.7901973724365,0,2,8.74588203430176,0,33.4401702880859,16.6691360473633,0,7.4295015335083,48.4412994384766,4,6.05354070663452,52.4374351501465,4.52721548080444,48.5167007446289,3.21356129646301,0,0.454545468091965,1249.08996582031,6.07259321212769,1453,0,0,0,0.521347045898438,4,0,1819.88635253906,0.5,0,0,3062.677734375,5.64385604858398,14.0170516967773,0.102062076330185,0,0,6,0,8.43447875976562 -InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,2.22692251205444,0,0,0,0,0.577350258827209,0,0,0,151.20263671875,0,0,0,0,0,0.841697573661804,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9,4,0,0,0,0,0,0,0,1.33333337306976,0,0,NA,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,3.5773503780365,1.73205077648163,0,0,0,0,1.73205077648163,27.1382598876953,1,0,0,0,0,0,8.85521221160889,0,0,0,26.1382598876953,0,0,0,0,0,0,1,0.5,4.03000020980835,0,9,0,0,0,0,0,0,177.885971069336,0,0,0,105.975578308105,3,3.97903060913086,0,0,0,0,0,1.96396100521088 -InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,2.68041300773621,18.4599990844727,0,0,1.81702029705048,0.537457466125488,14,1.23458707332611,0,700.18017578125,0,0,491.456451416016,0.725934505462646,0,0.235702261328697,0.385899424552917,0,0.0833333358168602,0,1.32770919799805,0,0.20709490776062,0.0138888889923692,0,2.12406396865845,0,0,2.34669089317322,0,0,1,0.457979053258896,0,0.0580769516527653,0.592117011547089,0,0.0647992268204689,140,8.59171581268311,1,0,0.54393869638443,0,0,1,0,3.80622839927673,0,0,1.85950410366058,0,0.117851130664349,2,0,0,0.234708055853844,0,0,0,0,0,6,0,1,0.5,8.38890552520752,5.89817810058594,0,0,743.60791015625,0,4.91881608963013,13.5489377975464,0.75,5.57554531097412,1.86186528205872,0,4.09520864486694,0,14.3283681869507,8.83114051818848,0.669432938098907,3.47019290924072,19.1028366088867,3,2.41545534133911,15.3283681869507,1.60457706451416,10.9962759017944,1.09054040908813,0,0.428571432828903,397.019989013672,1.65096366405487,197,0,0,0,0.310301214456558,2,0,621.01220703125,0,0,0,916.058227539062,4.58496236801147,6.74721813201904,0.0294627826660872,0,0,3,0,3.8936824798584 -InChI%3D1S%2FC7H3Cl5O%2Fc1-13-7-5%2811%293%289%292%288%294%2810%296%287%2912%2Fh1H3,3.99298191070557,9.22999954223633,0,0,3.61572241783142,1.09833323955536,23,2.03931617736816,0,1252.58203125,0,0,1010.91735839844,1.01965808868408,0,0.759714424610138,0.462954044342041,0,0.601579308509827,0,3.48826050758362,0,0.136512726545334,0.379292339086533,0,5.19171476364136,0,0,7.23896408081055,0,0,0,2.32791471481323,0,0.015625,3.11297369003296,0,0.0949643030762672,117,11.0769233703613,0,0,3.9619312286377,0,0,0,0,4.02216053009033,0,0,1.77514791488647,0,0,1,5,0,0.0370370373129845,1,0,0,0,0,6,0,0,0,10.1712083816528,6.00210618972778,0,0,1777.88549804688,0,5.36768674850464,52.3382377624512,0.5,0,0,0,5.13947534561157,0,23.4228706359863,0,1.78549027442932,3.43868207931519,39.1815567016602,6,1.98532402515411,79.8965454101562,1.01792728900909,66.7092361450195,0.34362655878067,0,0.333333343267441,100.059997558594,9.12546539306641,220,0,0,0,0.211374327540398,0,0,1081.01147460938,0,0,0,1754.67395019531,4.70043992996216,10.0777149200439,0,0,0,0,0,4.947105884552 -InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-10-9-3-1-2-4-11%289%2914-12%2810%297-8%2Fh1-7H%2C13H2,3.35381817817688,39.1599998474121,0,0,2.40281534194946,0.894173979759216,21,1.74249362945557,0,1068.49621582031,0,0,911.324462890625,1.19888663291931,0,0.358413755893707,0.643220901489258,0,0.191638320684433,0,2.13240456581116,0,0.374415785074234,0.0548540242016315,0,3.73455214500427,0,0,5.21580028533936,0,0,0,0.734138429164886,0,0.110759600996971,1.04644501209259,0,0.144879311323166,171,9.2421875,0,0,1.19005692005157,0,0,0,1,3.53875231742859,1,0,1.546875,4,0.0785674229264259,0,0,0,0.37359693646431,0,0,0,0,0,10,0,2,0,9.54360580444336,6.84333658218384,0,0,1355.23425292969,0,6.28625202178955,15.1344566345215,0.75,7.31527996063232,0,0,5.42673015594482,0,16.8303699493408,14.2854290008545,0,4.83833599090576,24.660737991333,1,4.03695344924927,22.660737991333,2.77318382263184,16.3838348388672,1.97690010070801,0,0.428571432828903,443.019989013672,5.14592981338501,274,0,0,0,0.648104131221771,0,0,893.448669433594,0,0,0,1542.29211425781,4.80735492706299,7.52705049514771,0.0255155190825462,0,0,7,0,4.51230764389038 -InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,4.42542695999146,54.5699996948242,0,0,2.61653876304626,0.926776707172394,18,1.3947879076004,0.176776692271233,571.311096191406,0,0,609.612976074219,0.883842825889587,0,0.182665541768074,0.607617795467377,0.0186432246118784,0,0,1.43566012382507,0,0.286433756351471,0,1.5,2.03033018112183,0,0,1.88832521438599,0,0,0,0.290619105100632,0,0,0.3820461332798,0,0,236,17,0,0,0.367020457983017,0.300000011920929,0,0,0,11.1111106872559,0,0,9.67901229858398,0,0,3,0,0,0,3,0,0,0,6,6,0,0,1.5,12.9852809906006,8.18198013305664,0,0,601.969177246094,0,6.1819806098938,25.7482891082764,1,8.99300861358643,5.55088710784912,1,4.15165042877197,0,26.7372817993164,0,0,2.78033018112183,28.3796081542969,0,1.81066012382507,26.721622467041,1.46783006191254,26.721622467041,0.640165030956268,0,0.5,1577.05004882812,0,616,0,0,0,0,9,0,580.131408691406,0,0,0,599.830810546875,5.08746290206909,11.6681098937988,0,0,0,0,0,7.08333921432495 -InChI%3D1S%2FC6H11N3O3%2Fc1-3-9%288-12%296%2811%297-4-5%282%2910%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C11%29,2.11565542221069,82.3300018310547,0,0,1.07210111618042,0.810617208480835,13,0.49933648109436,0,439.587432861328,0,0,352.3583984375,0.203299522399902,0,0.2597696185112,0.0889275372028351,0,0.117851130664349,0.577757060527802,1.40652620792389,0,0.0442964099347591,0.0141421351581812,0,1.65096294879913,NA,0,1.36094164848328,1,0,1,0.310619026422501,2,0,0.264670431613922,0,0,120,12,0,0,0.170104831457138,0.142857149243355,0,0,0,6.50887584686279,0,0,5.32544374465942,0,0,0,0,0,0,2,0,0,0,4,0,0,0,0,9.56047821044922,5.61259078979492,1,1.41421353816986,456.203704833984,0,4.52505731582642,15.4033708572388,0.75,0.25,1.43721640110016,2,3.05285143852234,0,13.2423791885376,1.89148318767548,1.3731781244278,1.92534029483795,16.3493118286133,0,0.897568464279175,16.4600296020508,0.40824830532074,14.1548585891724,0.272165536880493,0,0.428571432828903,352.059997558594,0.333333343267441,224,0,0,0,0,2,0,429.593597412109,0.333333343267441,0,0,496.641296386719,4.58496236801147,7.01956462860107,0,0,2,0,0,3.45063447952271 -InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,7.56757068634033,50.9300003051758,0,0,7.19453144073486,1.02923774719238,18,5.42447853088379,0.0962250456213951,812.268615722656,0,0.144337564706802,512.161071777344,2.27683997154236,0,2.00590062141418,0.804984450340271,0.146969377994537,0.644337594509125,0,2.75547456741333,0,0,1.16590058803558,0,3.98138046264648,0,0.220454081892967,4.25974035263062,3,0,0,5.20491981506348,0,1.13841998577118,6.78556060791016,0,3.33132171630859,86,6.50887584686279,0,0,7.15731143951416,0,0.866025388240814,0,0,1.83673465251923,0,0.433012694120407,0.87791496515274,0,0,0,0,0,0.70710676908493,0,0,0,0,6,0,0,0,0,7.47469139099121,5.31551504135132,0,0,937.596557617188,1.5,5.18884658813477,23.8581314086914,1,4.94815444946289,0,0,3.50498390197754,0,25.9042739868164,0,0,2.86602544784546,28.8933944702148,0,1.41421353816986,30.0129337310791,0.5,12,0,0,0.5,515.049987792969,0,139,0,0,0,2.00969266891479,3,0.670820415019989,640.454650878906,0,0,0.899999976158142,825.699401855469,4.45943164825439,8.15066719055176,0,0,0,0,0,6.84053421020508 -InChI%3D1S%2FC12H8O4%2Fc1-14-12-10-8%284-5-15-10%296-7-2-3-9%2813%2916-11%287%2912%2Fh2-6H%2C1H3,3.71108555793762,48.6699981689453,0,0,2.74800634384155,1.03025674819946,26,2.00415182113647,0,1082.38208007812,0,0,1186.849609375,1.38874006271362,0,0.397414088249207,0.789670526981354,0,0.247193872928619,0,2.62204074859619,0,0.462070286273956,0.0586770139634609,0.766309440135956,4.64096927642822,0,0,6.89129686355591,0,0,0,0.86837100982666,0,0.0802099108695984,1.26510524749756,0,0.118268802762032,192,11.1111106872559,0,0,1.53904378414154,0,0,1,0,4.34911251068115,1,0,1.86121261119843,2,0.117851130664349,2,0,0,0.264777004718781,1,0,0,0,1,7,0,2,0.908560276031494,11.1209554672241,7.79202508926392,0,0,1523.81433105469,0,7.00480175018311,19.0978755950928,0.75,3.68599390983582,0.964192509651184,1,6.20495128631592,0,20.3246440887451,11.7452392578125,1.78549027442932,5.53831052780151,29.7632961273193,3,4.54519033432007,30.5377655029297,3.19207620620728,27.4274806976318,2.23402881622314,0,0.428571432828903,544.039978027344,7.27411651611328,387,0,0,0,0.499433964490891,2,0,897.082885742188,0,0,0,1581.59851074219,5,8.77925777435303,0.0340206921100616,0,1,3,0,5.07103681564331 -InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,2.36004233360291,26.0200004577637,0,0,1.43473982810974,0.760079681873322,10,0.759900152683258,0,513.632202148438,0,0,175.91911315918,0.524786233901978,0,0.394337564706802,0.148059085011482,0,0.16666667163372,0,1.47827804088593,0,0.0138888889923692,0.0481125228106976,0,1.55802857875824,0,0,2.07593297958374,0,0,0,0.602670907974243,0,0.0240562614053488,0.524786233901978,0,0.0620014108717442,67,7.11111116409302,0,0,0.638621687889099,0.200000002980232,0,0,1,2.72222232818604,0,0,1.70414197444916,0,0,0,0,0,0.0680413842201233,2,0,0,0,2,4,0,2,0,6.85337114334106,4.19837713241577,0,0,496.295166015625,0,3.87279200553894,9.35998821258545,0.666666686534882,1.65096366405487,2.44948983192444,0,2.86036610603333,0,9.16618537902832,5.85380077362061,2.80396580696106,1.81676292419434,12.3323707580566,3,1.33160018920898,10.498556137085,0.504473328590393,4.33237028121948,0.0680413842201233,0,0.400000005960464,328.010009765625,1.65096366405487,84,0,0,0,0.20412415266037,0,0,475.755249023438,0,0,0,646.986633300781,4.16992521286011,5.80940103530884,0,0,0,3,0,3.02670907974243 -InChI%3D1S%2FC10HCl11%2Fc11-2-1-3%2812%295%2814%294%281%2C13%2910%2820%2C21%297%282%2C16%298%285%2C17%296%282%2C15%299%283%2C18%2919%2Fh1H,13.0620403289795,0,0,0,15.9948968887329,4.779700756073,70,14.6378126144409,0.716506361961365,5521.00732421875,0,2.41790843009949,5540.1494140625,13.1021499633789,0,5.49936676025391,10.4271688461304,0.850397050380707,5.76606512069702,0,17.9416656494141,0,7.06581735610962,7.32742929458618,0,37.7298583984375,0,3.20014452934265,74.986930847168,0,0,0,21.6349868774414,0,3.85983943939209,46.4662895202637,0,12.4850835800171,218,13.4399995803833,0,0,95.3409118652344,0,0,0,0,2.22222232818604,0,0.134668782353401,0.473372787237167,0,0.875347077846527,0,11,0,3.41489005088806,0,0,0,9,0,2,0,8,0,16.0773506164551,9.1160249710083,0,0,11185.0244140625,0,11.7900638580322,105.840286254883,1,0,0,0,13.9834394454956,0,46.4691123962402,0,0,12.7873115539551,125.025894165039,0,11.3360023498535,277.422973632812,8.92353630065918,257.476348876953,6.01158380508423,1,0.5,256.109985351562,0,612,5.41988611221313,20.1674957275391,0,10.5035638809204,0,0,3737.89013671875,0,0,0.134668782353401,10761.94140625,5.39231729507446,17.550178527832,0.937809228897095,0,0,0,0,9.85243892669678 -InChI%3D1S%2FC11H10N6O5%2Fc1-5%2818%2912-10-14-9%2815-11%2816-10%2913-6%282%2919%297-3-4-8%2822-7%2917%2820%2921%2Fh3-4H%2C1-2H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%2C18%2C19%29,3.9720447063446,162.809997558594,0,0,2.12755227088928,2.05807828903198,29,1.39950120449066,0,1215.79016113281,0,0,1564.53173828125,0.76995187997818,0,0.488340705633163,0.457437932491302,0,0.25,0.814325273036957,3.07525610923767,1,0.236771956086159,0.0205692183226347,0.872871577739716,4.62275695800781,0,0,5.64115619659424,0,0,0,0.586177706718445,2,0.0434052012860775,0.709533154964447,0,0.0508345440030098,356,18.3402652740479,0,3,0.65148651599884,0.125,0,2,0,8.203125,1,0,5.55149745941162,0,0.117851130664349,0,0,0,0.20412415266037,2,0,0,0,4,3,0,0,0,16.27565574646,10.3462448120117,2,0.817190229892731,1555.29614257812,0,10.0355644226074,28.0322742462158,1,1,0.534522473812103,2,6.67153072357178,0,27.2633380889893,4.26370668411255,3.29121708869934,5.80589246749878,40.1103553771973,5,4.12524223327637,35.4770164489746,3.39449071884155,38.2806015014648,2.17660784721375,0,0.5,627.109985351562,6.34884834289551,1085,0,0,0,0.407100260257721,0,0,1058.01403808594,4.0612621307373,0,0,1655.97241210938,5.45943164825439,11.4571542739868,0.0340206921100616,0,2,2,0,5.8409686088562 -InChI%3D1S%2FC11H11N5%2Fc1-6-5-13-7-3-4-8-10%289%287%2914-6%2915-11%2812%2916%288%292%2Fh3-5H%2C1-2H3%2C%28H2%2C12%2C15%29,3.87142848968506,64.9000015258789,0,0,2.75342798233032,1.29174244403839,27,1.88050019741058,0,1326.95532226562,1,0,1333.93005371094,1.29223620891571,1,0.544305682182312,0.734294235706329,0,0.393802672624588,0,3.26379370689392,0,0.419887095689774,0.104772321879864,0,5.12007713317871,0,0,7.59804582595825,1,0,0,1.09627652168274,0,0.107306219637394,1.42181015014648,0.766309440135956,0.158119574189186,197,11.1111106872559,0,2,1.67777323722839,0.142857149243355,0,0,0,4.03292179107666,0,0,1.76454293727875,2,0.0785674229264259,0,0,0.5,0.381648242473602,2,0,0,0,2,7,0,0,0,11.2840929031372,7.66470384597778,0,0.877205312252045,1862.20043945312,0,7.31932067871094,17.7999401092529,0.75,1.31037068367004,1.44903707504272,0,6.49783277511597,0,19.6618518829346,6.98857831954956,3.57098054885864,5.37681531906128,29.9080028533936,3,4.59739637374878,29.8803844451904,3.23006272315979,22.0494575500488,2.27184391021729,0,0.428571432828903,601.049987792969,6.63197565078735,390,0,0,0,0.715386986732483,0,0,1097.794921875,0.908560276031494,0,0,1971.12048339844,5,9.07369136810303,0.0279508493840694,0,1,3,0,5.02280521392822 -InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,2.41960763931274,0,0,0,1.28571426868439,0.666666686534882,4,0,0,360.666381835938,0,0,0,0,0,0.642857134342194,0,0,0.333333343267441,0,1.33333337306976,0,0,0.413265317678452,0,0,0,0,0,0,0,0,1.4578629732132,0,0,0,0,0,24,6,0,0,0,0,0,2,0,2.22222232818604,0,0,3,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,5.154700756073,2.64273452758789,0,0,182.736328125,0,2.48803377151489,36.8510131835938,0.5,0,0,0,1.33333337306976,0,12.8069496154785,0,0,0,29.2324562072754,0,0,34.8510131835938,0,0,0,0,0.333333343267441,5.03999996185303,1,29,0,0,0,0,0,0,374.542022705078,0,0,0,356.131713867188,3.58496260643005,5.53557348251343,0,0,2,0,0,2.51778674125671 -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%29,5.4100022315979,46.5299987792969,1.68811810016632,1.4622209072113,3.12628388404846,2.03019595146179,24,1.66597950458527,0.20412415266037,1079.22595214844,0,0.20412415266037,877.153076171875,1.07921051979065,0,1.37268006801605,0.459984123706818,0.176776692271233,0.814774572849274,0.5,4.08338117599487,0,0.250452399253845,0.144213959574699,0.333333343267441,3.41538190841675,0,0.0322748608887196,3.67450094223022,0,0,0,1.70910513401031,0,0.0240562614053488,1.47411918640137,0,0.0579334497451782,290,16.0555553436279,0,0,1.23479688167572,0.982593178749084,0,1,0,6.96320009231567,0,0,5.26748991012573,0,0,1,0,0,0.0680413842201233,4,0,0,1,5,6,0,2,0,13.7591485977173,8.32620429992676,1,0,1252.08801269531,0,8.04465103149414,20.3234062194824,1,4.92238664627075,5.74553537368774,1,5.83364200592041,0,19.3283672332764,8.35253810882568,4.08059597015381,3.32828211784363,27.434928894043,3,2.62179136276245,27.3209190368652,1.36887848377228,17.6604595184326,0.805052697658539,0,0.5,1294.03002929688,1.68811810016632,705,1.05076396465302,0,0,0.184195280075073,3,0,985.068664550781,0,0,0,1394.06860351562,5.16992521286011,11.6170816421509,0,0,1,3,0,6.26211738586426 -InChI%3D1S%2FC9H16N2O2S2%2Fc14-9%2810-1-5-12-6-2-10%2915-11-3-7-13-8-4-11%2Fh1-8H2,5.22879409790039,82.3300018310547,0,0,3.9660632610321,0.606493055820465,18,2.90135836601257,0,1334.7373046875,0,0,1155.04479980469,1.93110454082489,0,0.721074879169464,0.977958559989929,0,0.117851130664349,0,1.39616239070892,0,0.599136173725128,0.167705103754997,0,1.9997581243515,0,0,2.49206042289734,2,0,0,1.58054578304291,0,0.0912870913743973,2.04629731178284,0,0.0787234753370285,223,11.484375,0,0,2.25974726676941,0,0,0,0,5.91499996185303,0,0,3.5,0,0,2,0,0,0.20412415266037,0,0,0,0,8,0,1,0,0.111111111938953,10.5102252960205,7.36017322540283,0,0,1519.1923828125,0.333333343267441,6.1151123046875,29.5244197845459,0.800000011920929,7.8177809715271,0,0,4.88443088531494,0,23.6123294830322,2.74635624885559,0,3.84427785873413,35.8535461425781,0,2.94460463523865,31.5990962982178,1.40857458114624,27.5719432830811,0.946699976921082,0,0.444444447755814,814.059997558594,0,394,0,0,0,0.131094351410866,8,0,1196.32421875,0,0,0,1663.29089355469,4.90689039230347,10.3172674179077,0,0,1,0,0,6.41568565368652 -InChI%3D1S%2FC39H41N3O6S2%2Fc1-5-41%2827-29-9-7-11-37%2825-29%2949%2843%2C44%2945%2935-21-15-32%2816-22-35%2939%2831-13-19-34%2820-14-31%2940%283%294%2933-17-23-36%2824-18-33%2942%286-2%2928-30-10-8-12-38%2826-30%2950%2846%2C47%2948%2Fh7-26H%2C5-6%2C27-28H2%2C1-4H3%2C%28H-%2C43%2C44%2C45%2C46%2C47%2C48%29%2Fp%2B1,14.4509553909302,134.990005493164,0,0,9.95927715301514,5.20675182342529,83,6.76047611236572,0.577350258827209,4979.916015625,0,0.288675129413605,7185.51123046875,4.67465209960938,0,2.27172470092773,2.75729990005493,0.0646305605769157,1.36602544784546,1.77920365333557,9.18268394470215,0,1.93922328948975,0.408600777387619,0,12.594898223877,0,0.0215435195714235,16.6603031158447,2,0,5,4.08025169372559,0,0.138888895511627,4.78781795501709,0,0.173610210418701,1794,41.1694107055664,4,0,5.29584264755249,0.622772395610809,0,0,0,18.5562133789062,0,0,11.2753019332886,0,0,0,0,0,0.416666656732559,4,2,0,0,6,20,0,4,0,36.053466796875,23.7607192993164,2,0,7465.72509765625,0.300000011920929,22.8451671600342,67.9822845458984,1,0,11.5299348831177,4,17.6946544647217,0,74.1736373901367,47.9925193786621,5.55773210525513,14.1782999038696,92.9803619384766,8,11.7683525085449,95.3260955810547,7.80030679702759,93.8275375366211,6.47599363327026,0,0.5,6766.10986328125,9.47722816467285,11070,0,0,0,0.489859610795975,4,0,4264.60888671875,0,0,0,7022.80517578125,6.64385604858398,29.7386074066162,0,2,3,16,0,18.5167102813721 -InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,2.5696587562561,26.2999992370605,0,0,0.937087059020996,0.696923434734344,8,0.544130742549896,0,372.921264648438,0,0,274.275939941406,0.217594742774963,0,0.467173844575882,0.0920976400375366,0,0,0,0.606493055820465,0,0.0481125228106976,0,0.5,0.997890949249268,0,0,0.747890949249268,0,0,1,0.279811501502991,0,0,0.282820582389832,0,0,96,10,1,0,0.171958014369011,0.650697648525238,0,2,0,5.76000022888184,0,0,7,0,0,1,0,0,0,2,0,0,0,3,1,0,1,0,7.98312759399414,4.66390228271484,0,0,304.986999511719,0,3.87694931030273,11.5489377975464,0.75,1.31037068367004,2.80534768104553,1,1.9242502450943,0,9.99627590179443,2.70160007476807,2.44948983192444,1.47517478466034,11.7707452774048,0,0.667497277259827,9.32836818695068,0.25,9.66045951843262,0.16666667163372,1,0.428571432828903,439.019989013672,0.5,142,0,0,0,0,2,0,383.222290039062,0,0,0,387.230529785156,4.32192802429199,6.59251737594604,0,0,1,0,0,3.42992234230042 -InChI%3D1S%2FC5H10N2O2%2Fc1-2-3-7%286-9%294-5-8%2Fh2%2C8H%2C1%2C3-5H2,1.5065621137619,52.9000015258789,0,0,0.813432455062866,0.20412415266037,8,0.429899424314499,0,299.064056396484,0,0,187.0068359375,0.14720219373703,0,0.100000001490116,0.0288675129413605,0,0,0.200000002980232,0.492799282073975,0,0,0,0,0.679412364959717,NA,0,0.492799282073975,1,0,1,0.169270530343056,1,0,0.165710180997849,0,0,70,9,1,0,0.0767015442252159,0,0,1,0,6.125,0,0,4.5,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,7.11288404464722,4.34606504440308,1,1,260.382659912109,0,2.85162401199341,11.2689142227173,1,2.94168281555176,1.59054148197174,1,1.9711971282959,0,9.57791614532471,0,0,1.3690824508667,9.5502986907959,0,0.696923434734344,9.71620559692383,0.144337564706802,8.71592712402344,0,0,0.5,252.039993286133,0,102,0,0,0,0,3,0,305.950317382812,0,0,0,298.774353027344,4.16992521286011,5.15566635131836,0,0,0,0,0,2.64775395393372 -InChI%3D1S%2FC34H28N6O16S4%2Fc1-55-25-9-15%283-5-23%2825%2937-39-31-27%2859%2849%2C50%2951%2911-17-7-19%2857%2843%2C44%2945%2913-21%2835%2929%2817%2933%2831%2941%2916-4-6-24%2826%2810-16%2956-2%2938-40-32-28%2860%2852%2C53%2954%2912-18-8-20%2858%2846%2C47%2948%2914-22%2836%2930%2818%2934%2832%2942%2Fh3-14%2C37-38H%2C35-36H2%2C1-2H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29%28H%2C49%2C50%2C51%29%28H%2C52%2C53%2C54%29,15.6637554168701,404.420013427734,0,0,10.6432332992554,8.67250442504883,114,7.37206745147705,1.15470051765442,6368.69580078125,2,0.524377405643463,10090.6982421875,5.23520517349243,0,2.8212103843689,3.30561685562134,0.129261121153831,2.47303819656372,8.25507259368896,14.3786478042603,0,2.21138381958008,0.536275088787079,2.41305565834045,21.7000999450684,0,0.0402007550001144,32.5541152954102,0,0,8,4.83128023147583,2,0.125863581895828,6.02508497238159,0.868474066257477,0.273863315582275,2704,49.4343185424805,2,0,7.38324213027954,0.111111111938953,0,0,2,19.0768928527832,0,0,11.0048208236694,0,0,2,0,0,0.33791571855545,2,0,0,0,0,18,0,6,0.142857149243355,44.2749290466309,27.8261032104492,4,0,10575.486328125,0,29.3182983398438,99.0624465942383,0.928571403026581,9.36526298522949,3.17064237594604,10,22.0939540863037,0,106.065574645996,37.7282447814941,5.05966854095459,18.5755004882812,133.952713012695,14,15.7927083969116,148.746276855469,11.3822622299194,164.513732910156,9.72194004058838,0,0.481481492519379,5109.259765625,0,18484,0,0,0,0.897162735462189,0,0,5283.80859375,1.29482793807983,0.0476190485060215,0,9619.6357421875,6.90689039230347,32.1336059570312,0,4,6,10,0,19.4122619628906 -InChI%3D1S%2FC17H15NO2%2Fc1-11%2819%2918%2812%282%2920%2917-9-5-8-15-14-7-4-3-6-13%2814%2910-16%2815%2917%2Fh3-9H%2C10H2%2C1-2H3,5.01062250137329,37.3800010681152,0,0,3.69674801826477,1.48877549171448,34,2.91090154647827,0,1746.09008789062,0,0,2291.22631835938,1.92537701129913,0,0.637813568115234,1.1491014957428,0,0.502291202545166,0.25,3.550696849823,0,0.746712982654572,0.160414382815361,0,6.73499441146851,0,0,8.92454242706299,1,0,0,1.44852340221405,0,0.150477677583694,2.28156542778015,0,0.222629010677338,276,14.9173555374146,0,0,2.64270901679993,0.25,0,2,0,6.01171875,0,0,2.72000002861023,0,0.0785674229264259,0,0,0,0.363402307033539,2,0,0,0,2,9,0,4,0,14.2756567001343,9.59222412109375,0,0,2599.70703125,0,8.93194484710693,21.9089260101318,1,9.68753623962402,2.62908172607422,2,7.3015193939209,0,23.1627388000488,18.7352771759033,3.995924949646,6.89478397369385,34.4358558654785,5,5.19998979568481,35.8269233703613,3.65280485153198,37.2655754089355,2.8314642906189,0,0.5,989.030029296875,8.72006130218506,733,0,0,0,0.623909473419189,1,0,1443.34301757812,0,0,0,2573.46508789062,5.32192802429199,11.5122690200806,0.0441941730678082,0,2,7,0,6.60754251480103 -InChI%3D1S%2FC20H31NO6%2Fc1-6-13%284%2918%2823%2927-16-8-10-21-9-7-15%2817%2816%2921%2911-26-19%2824%2920%2825%2C12%282%293%2914%285%2922%2Fh6-7%2C12%2C14%2C16-17%2C22%2C25H%2C8-11H2%2C1-5H3,7.65508651733398,96.3000030517578,1.00943446159363,1.28846752643585,5.6417179107666,2.46021509170532,45,3.62765455245972,0.0962250456213951,1977.16955566406,0,0.260491460561752,2305.40551757812,1.82625269889832,0,1.3501250743866,1.16705667972565,0.0372678004205227,1.49619376659393,1.04591155052185,7.19047498703003,0,0.780718088150024,0.470562428236008,1.77620780467987,10.1089773178101,0,0.060145765542984,10.0242471694946,1,0,2,3.07395648956299,0,0.225366085767746,3.78436970710754,0,0.301487296819687,554,23.2806129455566,2,0,3.11620116233826,1.39262914657593,0,2,0,9.66686534881592,0,0,4.95074367523193,0,0.19245009124279,2,0,0,0.383276641368866,5,2,0,1,8,4,0,2,0.200000002980232,20.353006362915,12.6221523284912,2,0,2717.208984375,0,11.7646322250366,32.0068016052246,0.857142865657806,4.49389934539795,4.42018032073975,2,10.2597179412842,0,31.1552925109863,12.5630760192871,7.87068605422974,7.22895383834839,47.1987838745117,0,4.14679431915283,54.3528060913086,3.14630675315857,47.5783386230469,2.45596694946289,4,0.461538463830948,2779.07006835938,7.24357318878174,1953,2.57647395133972,0,0,0.594116032123566,4,0,1697.35424804688,0,0,0,2803.11279296875,5.75488758087158,16.767162322998,0.127240225672722,0,4,0,0,9.4694938659668 -InChI%3D1S%2FC11H7N3O3%2Fc15-14%2816%2911-5-4-9%2817-11%298-7-12-10-3-1-2-6-13%288%2910%2Fh1-7H,3.46727204322815,76.2600021362305,0,0,2.44121479988098,1.10549890995026,24,1.67827200889587,0,1110.23303222656,0,0,1113.43127441406,0.99939888715744,0,0.335732460021973,0.550380885601044,0,0.358304977416992,0.5,2.82367992401123,1,0.30786919593811,0.0592991858720779,0.666666686534882,4.23187971115112,0,0,5.29344415664673,0,0,0,0.724245607852936,0,0.104837149381638,0.964957296848297,0,0.120751820504665,260,12.055401802063,0,1,0.964431703090668,0,0,0,0,4.93827152252197,1,0,2.29072308540344,1,0.214076176285744,0,0,0,0.411054402589798,0,0,0,0,4,7,0,0,0,11.8280630111694,8.25401973724365,0,0.577350258827209,1339.57861328125,0.200000002980232,7.52682495117188,20.4033718109131,0.800000011920929,6.86643552780151,0,2,6.45066022872925,0,21.7682266235352,10.1808624267578,0,5.41139984130859,31.5116806030273,3,4.00326442718506,28.2619762420654,2.89882826805115,24.3769435882568,1.97235119342804,0,0.444444447755814,404.059997558594,2.52506470680237,510,0,0,0,0.671273171901703,0,0,926.654541015625,0,0,0,1585.07202148438,5.08746290206909,8.60783767700195,0.0628882050514221,0,0,7,1,4.92225551605225 -InChI%3D1S%2FC13H12N4%2Fc1-17-11-7-10%289-5-3-2-4-6-9%298-15-12%2811%2916-13%2817%2914%2Fh2-8H%2C1H3%2C%28H2%2C14%2C15%2C16%29,3.99037456512451,NA,0,0,2.90826559066772,1.06423509120941,26,1.91006326675415,0,1352.68359375,1,0,1285.22473144531,1.25660073757172,1,0.454823195934296,0.641829133033752,0,0.366024911403656,0,2.91859745979309,0,0.386049062013626,0.102437242865562,0,4.43170309066772,0,0,6.00079965591431,1,0,0,1.01941025257111,0,0.121272623538971,1.24023616313934,0.70710676908493,0.122438780963421,260,12.055401802063,0,1,1.33216655254364,0,0,0,0,4.93827152252197,0,0,2.29072308540344,0,0.0785674229264259,0,0,0.5,0.438349395990372,1,0,0,0,2,7,0,2,0,11.8280630111694,8.25401973724365,0,0.816496610641479,1762.99670410156,0,7.46725940704346,18.4399528503418,0.800000011920929,8.56995296478271,1.2141900062561,0,6.65260791778564,0,20.3294811248779,11.1945810317993,1.67081260681152,5.38661098480225,29.2708778381348,4,4.36996603012085,28.0218410491943,2.74220037460327,20.5232849121094,2.03851056098938,0,0.444444447755814,689.039978027344,4.20685720443726,504,0,0,0,0.597037613391876,0,0,1143.96435546875,0.5,0,0,1916.68603515625,5.08746290206909,9.43587875366211,0.0279508493840694,0,1,7,0,5.40294170379639 -InChI%3D1S%2FC3H5ClO%2Fc4-1-3-2-5-3%2Fh3H%2C1-2H2,1.41825187206268,12.5299997329712,0,0,0.752011358737946,0.20412415266037,2,0.267261236906052,0,156.481292724609,0,0,0,0,0,0.117851130664349,0,0,0,0,0.20412415266037,0,0,0,0,0,0,0,0,0,0,0,0.133630618453026,0,0,0,0,0,25,3.20000004768372,0,0,0,0,0.288675129413605,0,0,1,0,0.20412415266037,0.639999985694885,0,0,1,1,0,0,0,0,0,0,2,1,0,0,0,3.69867062568665,2.4318516254425,0,0,48.2994079589844,0,1.85162401199341,13.4872226715088,0.5,0.5,0,0,0.985598564147949,0,7.61592149734497,2,0,0.40824830532074,5.28382921218872,0,0,6.88372325897217,0,0,0,1,0.333333343267441,80.0199966430664,0,17,0,0,0,0,2,0.16666667163372,152.66291809082,0,0,0.117851130664349,94.0075912475586,3.32192802429199,3.53370547294617,0,0,0,0,0,2.14265775680542 -InChI%3D1S%2FC4H6O2%2Fc1-3-2-4%285%296-3%2Fh3H%2C2H2%2C1H3,1.5046010017395,26.2999992370605,0,0,0.786754488945007,0.577350258827209,2,0.36615389585495,0,167.345428466797,0,0,16.9022789001465,0,0,0.225592225790024,0,0,0,0,0.666666686534882,0,0,0,0.5,0.666666686534882,0,0,0,0,0,0,0.234708055853844,0,0.0340206921100616,0.136082768440247,0,0,34,4.16666650772095,0,0,0,0,0,1,0,1.25,0,0.16666667163372,0.75,0,0.333333343267441,1,0,0,0.16666667163372,1,0,0,0,1,2,0,0,0,4.56891393661499,2.78769373893738,0,0,45.2725982666016,0,2.6817479133606,7.54893827438354,1,0,0.5,1,1.60947573184967,0,6.99627590179443,2,1.15470051765442,1.13807117938995,7.77074480056763,0,0,2.33209204673767,0,1.33209192752838,0,1,0.5,114.019996643066,0.5,28,0,0,0,0,1,0,157.472045898438,0,0,0.0833333358168602,151.358871459961,3.58496260643005,3.60095357894897,0.117354027926922,0,1,0,0,1.98310256004333 -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%29,26.2502517700195,NA,0,0,18.2296810150146,8.23192310333252,178,13.0202074050903,0,8488.927734375,1,0,15882.845703125,7.98028755187988,0,4.58362340927124,5.26745414733887,0,3.13955426216125,6.71020030975342,20.6087322235107,0,3.26006364822388,1.07882487773895,4.41647577285767,33.425163269043,0,0,47.9801139831543,6,0,1,8.82629776000977,4,0.252492874860764,11.7920074462891,0.794748783111572,0.409390330314636,4148,77.353515625,0,0,13.9089660644531,9.61655712127686,0,12,1,33.2376556396484,0,0,17.3600959777832,0,0.235702261328697,3,0,0.469940841197968,0.420313686132431,16,0,0,0,16,21,0,8,0.311184942722321,66.9766311645508,42.1016311645508,4,2.99563217163086,14470.1533203125,1.38262724876404,40.5711517333984,106.711364746094,1,4.63965225219727,13.488748550415,9,34.3945922851562,0,107.129119873047,0,0,28.6150321960449,165.036468505859,4,20.5615653991699,208.834686279297,14.6721992492676,244.418197631836,10.8804445266724,19,0.5,27334.279296875,0,45378,0,0,0,0.987238585948944,8,0,7102.40185546875,1.59200274944305,0,0,12341.1025390625,7.4918532371521,54.5185317993164,0.182574182748795,0,13,2,0,31.0723571777344 -InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,2.98205089569092,24.0599994659424,0,0,1.89875328540802,0.40824830532074,15,1.18730998039246,0,848.119384765625,2,0,586.114501953125,0.758903026580811,0,0.16666667163372,0.264043152332306,0,0,0,0.866025388240814,0,0.143186122179031,0,0,1.18728744983673,0,0,1.33742988109589,0,0,0,0.27578341960907,0,0.0641500279307365,0.304558366537094,0,0.0320750139653683,212,10.5155553817749,0,0,0.280080646276474,0,0,0,0,5.77777767181396,0,0,3.59183669090271,0,0,0,0,0,0.20412415266037,0,0,0,0,0,12,0,0,0,9.63998222351074,6.94948959350586,0,0,855.850769042969,0,5.58542203903198,14.7199764251709,0.800000011920929,12.7378730773926,0,0,4.43265295028687,0,15.6923589706421,7.16293048858643,0,3.42303419113159,18.9971122741699,2,2.70790815353394,16.3294811248779,1.28445708751678,10.9971113204956,0.870790839195251,0,0.444444447755814,547.02001953125,0.333333343267441,343,0,0,0,0.144337564706802,0,0,777.114624023438,1,0,0,1019.50439453125,4.80735492706299,7.77350282669067,0,0,0,10,0,4.57136726379395 -InChI%3D1S%2FC15H17N5O%2Fc1-2-21-9-8-12-13%2811-6-4-3-5-7-11%2919-15%2816%2920-14%2812%2917-10-18-20%2Fh3-7%2C10H%2C2%2C8-9H2%2C1H3%2C%28H2%2C16%2C19%29,5.00343227386475,NA,0,0,3.74816632270813,0.946699976921082,32,2.76006531715393,0,1636.57080078125,1,0,2169.79638671875,1.89435625076294,1,0.461046248674393,1.12894260883331,0,0.330933094024658,0,2.72936582565308,0,0.68998509645462,0.106220729649067,0,4.92220067977905,0,0,7.37294006347656,0,0,0,1.13735711574554,0,0.0785259827971458,1.73165678977966,1.04004192352295,0.106506302952766,344,15.8790168762207,0,3,2.1566309928894,0,0,0,0,7.51300716400146,0,0,3.50459718704224,0,0.117851130664349,1,0,0.5,0.283505767583847,1,0,0,0,4,7,0,2,0,14.6564893722534,10.3088617324829,0,1.88988161087036,2369.17456054688,0,8.69318008422852,23.5744094848633,1,9.47962951660156,1.62232732772827,0,7.49593687057495,0,25.3536548614502,13.6788063049316,0.791184723377228,6.51443958282471,34.6274223327637,2,5.20581722259521,35.0462913513184,3.68484306335449,35.5445671081543,2.71211409568787,2,0.5,1344.06005859375,5.45069169998169,890,0,0,3,0.469534516334534,3,0,1385.388671875,1.04004192352295,0,0,2301.59375,5.39231729507446,11.99001121521,0.0258198883384466,0,1,6,1,7.18996572494507 -InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,1.31947922706604,9.22999954223633,0,0,0.827350258827209,0,0,0.510310351848602,0,150.494125366211,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,20,3.20000004768372,0,0,0,0,0,0,0,1.44000005722046,0,0,0.639999985694885,0,0.176776692271233,1,0,0,0,0,0,0,0,2,2,0,0,0,3.5355339050293,2.5,0,0,0,0,1.76776695251465,5.77446889877319,0,4.24264049530029,0,0,1.25,0,5.66418409347534,0,0,0.883883476257324,5.66418409347534,0,0,0,0,0,0,0,0,149.009994506836,0,15,0,0,0,0,4,0,150.798736572266,0,0,0,150.034713745117,3.32192802429199,3.23667550086975,0.102062076330185,0,0,0,0,2.0773503780365 -InChI%3D1S%2FC4H10O3%2Fc5-1-3-7-4-2-6%2Fh5-6H%2C1-4H2,1.05958604812622,49.689998626709,0,0,0.471249312162399,0,4,0.231161519885063,0,154.852432250977,0,0,66.9539566040039,0.0912870913743973,0,0,0.020412415266037,0,0,0.16666667163372,0,0,0,0,0.666666686534882,0,0,0,0,0,0,0,0,0,0,0,0,0,54,7,0,0,0,0,0,0,0,6,0,0,6,0,0,1,0,0,0,0,0,0,0,4,0,0,0,0,5.5355339050293,3.41421365737915,2,0,96.8373794555664,0,2.06066012382507,9.32340717315674,1,2.94168281555176,0,0,1.20710682868958,0,7.32836771011353,0,0,0.676776707172394,6.32836771011353,0,0.353553384542465,5.54893827438354,0.176776692271233,3.66418385505676,0,0,0.5,214.029998779297,0,56,0,0,0,0,4,0,170.66926574707,0,0,0,127.578620910645,3.80735492706299,4.13110256195068,0,0,0,0,0,2.209805727005 -InChI%3D1S%2FC10H16%2Fc1-8%282%2910-6-4-9%283%295-7-10%2Fh4%2C10H%2C1%2C5-7H2%2C2-3H3,3.36813020706177,0,0,0,2.33489084243774,0.788675129413605,11,1.41284239292145,0,660.84912109375,0,0,328.919525146484,0.977168560028076,0,0.55258584022522,0.542827665805817,0,0.16666667163372,0,1.44868838787079,0,0.100592233240604,0.102062076330185,0,1.40419375896454,0,0,1.49826681613922,0,0,1,1.00914525985718,0,0.0589255653321743,0.922237157821655,0,0.0883883461356163,88,8.10000038146973,1,0,0.911621332168579,0.721124768257141,0,1,0,3.40828394889832,0,0,2.28571438789368,0,0,0,0,0,0.0833333358168602,2,2,0,0,2,3,0,1,0,7.56047773361206,4.69837713241577,0,0,659.888305664062,0,4.26396894454956,10,1,3.30192732810974,3.88832259178162,0,3.00332260131836,0,10,7.06555128097534,3.86777687072754,1.95252978801727,13,0,1.44913530349731,11,0.919957399368286,6,0.19245009124279,1,0.5,586,1.31037068367004,120,0,0,0,0.131445854902267,3,0,613.598327636719,0,0,0,821.058654785156,4.32192802429199,6.98312759399414,0,0,2,0,0,4.009202003479 -InChI%3D1S%2FC10H10N4O3S%2Fc1-6%282%2912-13-10-11-7%285-18-10%298-3-4-9%2817-8%2914%2815%2916%2Fh3-5H%2C1-2H3%2C%28H%2C11%2C13%29,4.46181535720825,NA,0,0,2.65048861503601,1.44570577144623,21,1.80287110805511,0,1204.80419921875,1,0,1196.91369628906,1.06484937667847,0,0.573985159397125,0.626069307327271,0,0.25,0.5,2.61357235908508,1,0.344009906053543,0.0239986199885607,0.666666686534882,3.18411183357239,0,0,3.75722193717957,0,0,1,0.755916893482208,1,0.111281804740429,0.893760621547699,0,0.113859154284,313,14.4099721908569,0,1,0.871450424194336,0.5,0,0,0,6.43787002563477,1,0,3.99583768844604,0,0.235702261328697,0,0,0,0.287457466125488,2,0,1,0,4,4,0,0,0,13.1209554672241,8.55855083465576,0,0.458566069602966,1254.4375,0,7.98758363723755,27.89111328125,0.833333313465118,1.31037068367004,0.793700516223907,2,5.85727643966675,0,25.3016014099121,5.67444372177124,2.31254196166992,4.45938396453857,36.4083938598633,4,3.16453075408936,29.4052143096924,2.37397837638855,28.7197265625,1.44624304771423,0,0.454545468091965,535.080017089844,3.08133912086487,685,0,0,0,0.474854648113251,0,0,1056.15759277344,1.65096366405487,0,0,1611.65637207031,5.16992521286011,10.5231809616089,0.113077633082867,0,1,3,0,5.91026878356934 -InChI%3D1S%2FC16H17NO2%2Fc1-18-15-9-10-16%2819-2%2913%2811-15%296-3-12-4-7-14%2817%298-5-12%2Fh3-11H%2C17H2%2C1-2H3,4.10788059234619,44.4799995422363,0,0,2.82867765426636,1.03025674819946,26,1.76278209686279,0,1287.86193847656,0,0,1227.54162597656,1.17620265483856,0,0.402750372886658,0.594694674015045,0,0.0833333358168602,0,2.27757239341736,0,0.31417578458786,0.0196418557316065,0,3.03219175338745,0,0,3.80089616775513,0,0,2,0.752023577690125,0,0.0518340393900871,0.850901424884796,0,0.0656057596206665,339,15.3900003433228,2,0,0.858596801757812,0.142857149243355,0,0,1,7.69526624679565,0,0,4.5,0,0,2,0,0,0.151374712586403,2,0,0,0,0,10,0,2,0.200000002980232,13.6649255752563,9.223876953125,0,0,1610.79870605469,0,7.71898174285889,20.9089260101318,0.833333313465118,10.7442169189453,3.31477332115173,0,6.43131732940674,0,21.4945526123047,15.9827899932861,2.15939807891846,4.75330495834351,27.660737991333,5,3.89058780670166,27.9928302764893,2.49775695800781,21.4945526123047,1.51360106468201,0,0.454545468091965,1027.03002929688,2.779865026474,774,0,0,0,0.286596477031708,0,0,1146.36572265625,0,0,0,1671.85388183594,5.24792766571045,11.0899991989136,0,0,0,7,0,5.98350477218628 -InChI%3D1S%2FC3H5N3O4%2Fc4-3%289%296%285-10%291-2%287%298%2Fh1H2%2C%28H2%2C4%2C9%29%28H%2C7%2C8%29,1.35664415359497,114.050003051758,0,0,0.62807685136795,0.90824830532074,10,0.27054163813591,0,290.497650146484,0,0,190.224716186523,0.088755302131176,1,0.185260400176048,0,0,0.16666667163372,1.45096266269684,1.30333185195923,0,0,0.0158113874495029,0,1.48899304866791,NA,0,1.64746475219727,1,0,0,0.217784494161606,1,0,0.159661740064621,0.333333343267441,0,72,10,0,0,0.0958766639232635,0,0,1,0,4.76033067703247,0,0,4.48000001907349,0,0,0,0,0.5,0,0,0,0,0,1,0,0,0,0,8.14626407623291,4.57458591461182,2,1,273.773406982422,0,4.04189395904541,14.1778402328491,0.666666686534882,0,0,2,2.24134039878845,0,11.4082860946655,1.41421353816986,0,1.5157356262207,14.957594871521,0,0.877664387226105,13.3490324020386,0,12.9294204711914,0,0,0.400000005960464,106.069999694824,0.333333343267441,127,0,0,0,0,1,0,281.257720947266,0,0,0,331.804321289062,4.32192802429199,4.81245756149292,0,0,2,0,0,2.17729997634888 -InChI%3D1S%2FC7H8O2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4%2C8-9H%2C1H3,1.99216866493225,40.4599990844727,0,0,1.13091611862183,0.760079681873322,10,0.633467674255371,0,425.86669921875,0,0,141.229187011719,0.377514511346817,0,0.295766115188599,0.109779573976994,0,0.16666667163372,0.333333343267441,1.47827804088593,0,0.00481125246733427,0.0166666675359011,0,1.55802857875824,0,0,2.07593297958374,0,0,0,0.381371676921844,0,0.0240562614053488,0.356103539466858,0,0.0455728359520435,67,7.11111116409302,0,0,0.367550253868103,0,0,0,0,2.72222232818604,0,0,1.70414197444916,0,0,0,0,0,0.0680413842201233,1,0,0,0,1,5,0,1,0,6.85337114334106,4.19837713241577,2,0,401.422637939453,0,3.87279200553894,10.5489377975464,0.666666686534882,1.65096366405487,1.31037068367004,0,2.86036610603333,0,9.66418361663818,5.85380077362061,1.31037068367004,1.81676292419434,13.3283681869507,3,1.33160018920898,12.1028366088867,0.504473328590393,4.99627590179443,0.0680413842201233,0,0.400000005960464,217.020004272461,1.65096366405487,84,0,0,0,0.20412415266037,0,0,392.791473388672,0,0,0,532.6435546875,4.16992521286011,5.12647819519043,0,0,0,3,0,2.68524742126465 -InChI%3D1S%2FC3H8N2O%2Fc1-3-5%282%294-6%2Fh3H2%2C1-2H3,1.05552649497986,32.6699981689453,0,0,0.597033798694611,0.288675129413605,4,0.0577350258827209,0,141.738693237305,0,0,14.9287261962891,0,0,0.141421362757683,0,0,0,0,0.577350258827209,0,0,0,0,0.288675129413605,NA,0,0,1,0,0,0.199156388640404,1,0,0.0577350258827209,0,0,29,6,0,0,0,0.333333343267441,0,0,0,3.20000004768372,0,0,3,0,0,0,0,0,0,2,0,0,0,2,0,0,0,0,4.99156379699707,2.80806040763855,0,1,81.178466796875,0,1.92166829109192,7.49444532394409,1,0,1.41421353816986,1,1.39384686946869,0,6.24582433700562,0,0,0.288675129413605,6.05202198028564,0,0,4.8303689956665,0,1.33209192752838,0,0,0.5,139.029998779297,0,31,0,0,0,0,1,0,155.774703979492,0,0,0,131.109191894531,3.58496260643005,4.00978231430054,0,0,0,0,0,1.85312235355377 -InChI%3D1S%2FC9H8Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-2%2C5-6H%2C3-4H2,7.77732419967651,62.6800003051758,0.730296730995178,0,4.03246784210205,2.35380864143372,24,3.24216198921204,0.353553384542465,1673.32006835938,0,0,1696.76635742188,2.48183035850525,0,3.56898164749146,1.46552443504333,0.892755091190338,0.36982524394989,0.25,3.06982517242432,0,0.995282053947449,0.149249538779259,0,5.29395484924316,0,0,8.15641498565674,1,0,2,2.3341372013092,0,0.184332758188248,3.6075336933136,0,0.278502225875854,183,12.4567470550537,2,0,4.68471479415894,0,0,2,0,4.34911251068115,0,0,2.48828125,0,0.0641500279307365,0,3,0,0.347716152667999,0,0,0,1,0,2,1,2,0,11.9222850799561,7.39966535568237,0,0,2060.90991210938,0,7.7590389251709,47.1749382019043,0.75,3.96540641784668,0,2,5.42431783676147,0,27.6350154876709,6.87156677246094,0,4.68657207489014,75.3890151977539,0,3.92355966567993,42.1041107177734,2.06961703300476,39.1493873596191,1.42892241477966,2,0.428571432828903,385.070007324219,4.24264049530029,405,1.15470051765442,0,0,0.615596115589142,2,0,1417.59130859375,0,0,0,2364.078125,5,11.1137495040894,0.0372678004205227,0,2,0,0,6.59340715408325 -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%2C1-2H3,5.5243763923645,NA,0,0,3.57835388183594,0.945705771446228,20,2.44621133804321,0,1432.28479003906,0,0,1544.27368164062,1.49072480201721,0,0.735766172409058,0.856203496456146,0,0.0833333358168602,0,1.6163843870163,0,0.592931568622589,0.0288675129413605,0,2.26718401908875,0,0,2.79239320755005,2,0,0,1.02191007137299,0,0.108178533613682,1.19538700580597,0,0.04837891086936,242,14.4099721908569,0,1,1.25268280506134,0.5,0,0,0,7.55555534362793,0,0,4.89795923233032,0,0.144337564706802,0,0,0,0.20412415266037,2,0,1,0,6,6,0,0,0,12.7946825027466,8.75401973724365,0,0.63245552778244,1572.98400878906,0.333333343267441,7.51555156707764,25.2077178955078,1,12.4890584945679,3.55669260025024,0,5.54213190078735,0,23.6690521240234,7.41553068161011,0.730296730995178,4.37320184707642,30.366455078125,2,3.15977072715759,23.4705638885498,2.00300645828247,24.8352375030518,1.48198068141937,0,0.5,1138.0400390625,0.333333343267441,637,0,0,0,0.117851130664349,3,0,1284.35766601562,0,0,0,1814.53527832031,5.16992521286011,11.7291574478149,0.117851130664349,0,0,7,0,6.96557235717773 -InChI%3D1S%2FC3H7N3O2%2Fc1-2-6%285-8%293%284%297%2Fh2H2%2C1H3%2C%28H2%2C4%2C7%29,1.12101948261261,76.75,0,0,0.642584085464478,0.5,8,0.246172472834587,0,231.192886352539,0,0,92.8191223144531,0,1,0.120710678398609,0,0,0.16666667163372,0.25,1.13807117938995,0,0,0.0158113874495029,0,1.30473780632019,NA,0,0.333333343267441,1,0,0,0.224272325634956,1,0,0.167673379182816,0.333333343267441,0,43,8,0,0,0.0222663599997759,0,0,0,0,3.9375,0,0,2.8125,0,0,0,0,0.5,0,1,0,0,0,2,0,0,0,0,6.56891393661499,3.71874403953552,1,1,202.46337890625,0,2.8205931186676,10.6289024353027,1,0,1,1,1.99156379699707,0,8.74410152435303,0.5,0.333333343267441,1.23148417472839,10.5189418792725,0,0,10.2421007156372,0,7.15830421447754,0,0,0.5,140.050003051758,0,67,0,0,0,0,1,0,233.688842773438,0,0,0,247.551254272461,4,4.45699596405029,0,0,1,0,0,2.10312223434448 -InChI%3D1S%2FC3H4O2%2Fc4-2-1-3-5%2Fh1-4H,0.477604061365128,37.2999992370605,0,0,0.164633721113205,0,2,0.0351364202797413,0,89.8929061889648,0,0,12.6999979019165,0,0,0,0,0,0,0.25,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,24,5,3,0,0,0,0,2,0,4,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4.12132024765015,2.41421365737915,1,0,35.127815246582,0,1.35355341434479,6.54893827438354,1,2.38110160827637,0,1,0.70710676908493,0,4.66418409347534,0,0,0.353553384542465,3.66418385505676,0,0,2.66418385505676,0,1.77446901798248,0,0,0.5,44.0200004577637,0,20,0,0,0,0,0,0,104.984329223633,0,0,0,63.8594093322754,3.32192802429199,2.58751273155212,0,0,0,0,0,1.16056776046753 -InChI%3D1S%2FC19H29N5O2%2Fc1-23-19%2821-18%2815-25%2922-23%2920-9-6-12-26-17-8-5-7-16%2813-17%2914-24-10-3-2-4-11-24%2Fh5%2C7-8%2C13%2C25H%2C2-4%2C6%2C9-12%2C14-15H2%2C1H3%2C%28H%2C20%2C21%2C22%29,6.95916938781738,72.3600006103516,0,0,4.73915815353394,1.21886551380157,33,3.36687994003296,0,1754.20861816406,2,0,1681.29248046875,2.27283525466919,0,0.607871890068054,1.10146379470825,0,0.117851130664349,0,2.60092878341675,0,0.64728307723999,0.025000000372529,0.111111111938953,3.91007947921753,0,0,4.62159204483032,2,0,0,1.05574464797974,1,0.176365107297897,1.45271718502045,0,0.154757931828499,736,20.7270412445068,0,0,1.51280200481415,0,0,0,0,11.1111106872559,0,0,6.84297513961792,0,0.0962250456213951,1,0,0,0.417703211307526,1,0,0,0,7,9,0,1,0,18.192024230957,12.7415151596069,1,1.4633172750473,2008.92224121094,0.0909090936183929,10.7594470977783,29.3488788604736,0.888888895511627,19.8612461090088,1.55316507816315,0,8.69339942932129,0,31.0181159973145,11.4403142929077,0.854574024677277,6.99975633621216,40.263988494873,2,5.34483909606934,37.1250495910645,3.19776630401611,31.1003189086914,2.0722393989563,1,0.470588237047195,2831.07006835938,1.20342600345612,2141,0,0,0,0.490369111299515,10,0,1564.6083984375,1.31037068367004,0,0,2248.57763671875,5.70043992996216,15.6549215316772,0.0322748608887196,0,1,4,0,9.60249137878418 -InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,2.58771324157715,0,0,0,1.66241073608398,0.760079681873322,10,0.891346037387848,0,525.672973632812,0,0,182.159240722656,0.562731385231018,0,0.455341815948486,0.186004236340523,0,0.16666667163372,0,1.47827804088593,NA,0.0240562614053488,0.0833333358168602,0,1.55802857875824,NA,0,2.07593297958374,NA,0,0,0.790402293205261,NA,0.0240562614053488,0.711787641048431,0,0.0721687823534012,67,7.11111116409302,0,NA,0.838514804840088,0.766309440135956,0,0,0,2.72222232818604,NA,0,1.70414197444916,0,0,NA,NA,0,0.0680413842201233,3,0,NA,0,3,3,NA,3,0,6.85337114334106,4.19837713241577,NA,0,510.820190429688,0,3.87279200553894,9,0.666666686534882,1.65096366405487,3.47938084602356,NA,2.86036610603333,NA,9,5.85380077362061,4.44149208068848,1.81676292419434,12,3,1.33160018920898,10,0.504473328590393,4,0.0680413842201233,0,0.400000005960464,369,1.65096366405487,84,0,0,0,0.20412415266037,0,0,487.7451171875,0,0,0,663.194458007812,4.16992521286011,6.23205089569092,0,NA,0,3,NA,3.23803377151489 -InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,1.92895865440369,55.0499992370605,0,0,1.28186655044556,0.636082768440247,14,0.780607521533966,0,477.553131103516,0,0,316.810821533203,0.431488394737244,0,0.160743087530136,0.127702206373215,0,0.20412415266037,0.5,1.48758697509766,1,0.0480379872024059,0.0259728021919727,0.5,2.22699189186096,0,0,2.58764219284058,0,0,0,0.347062289714813,0,0.0277777779847383,0.409329682588577,0,0.0237628296017647,89,9.09090900421143,0,0,0.345112711191177,0,0,0,0,4.13265323638916,0,0,2.21453285217285,0,0,1,0,0,0.0833333358168602,1,0,0,0,0,6,0,0,0,8.26758480072021,5.25321865081787,0,0,534.106994628906,0,4.36065673828125,13.6833953857422,0.666666686534882,3.96540641784668,1.01626551151276,2,3.34855341911316,0,12.9373016357422,4.29827976226807,0.816496610641479,2.62088251113892,16.4352073669434,2,1.79927670955658,16.8783874511719,0.702221035957336,14.5417680740356,0.34432190656662,0,0.400000005960464,214.039993286133,1,150,0,0,0,0.107038088142872,0,0,433.404205322266,0,0,0,597.202575683594,4.45943164825439,5.98135948181152,0,0,0,4,0,3.02847790718079 -InChI%3D1S%2FC18H23NO6%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2924-9-13-4-6-19-7-5-14%2815%2813%2919%2925-16%2812%2921%2Fh3-4%2C14-15%2C20%2C23H%2C2%2C5-10H2%2C1H3,6.64001226425171,96.3000030517578,2.16097092628479,0.63245552778244,5.20849990844727,2.11449432373047,46,3.59655332565308,0.117851130664349,2116.36743164062,0,0.16666667163372,3077.3896484375,2.1889111995697,0,1.03051054477692,1.39405238628387,0.0395284704864025,0.975561857223511,1.28049027919769,6.14030265808105,0,0.880340337753296,0.255121737718582,1.90000247955322,9.12922191619873,0,0.0263523142784834,10.1778497695923,1,0,2,2.33882617950439,0,0.225366085767746,3.05313563346863,0,0.301487296819687,396,19.7530860900879,2,0,3.0152735710144,0.200000002980232,0,3,0,7.93499994277954,0,0,3.70408153533936,0,0.19245009124279,2,0,0,0.383276641368866,1,3,0,1,5,4,0,1,0.200000002980232,18.1898708343506,11.9012327194214,2,0,3172.7265625,0,10.8681240081787,30.0068016052246,0.5,6.79064464569092,3.2093026638031,2,10.0932712554932,0,30.1552925109863,17.0301761627197,3.49456715583801,7.70803689956665,45.8666915893555,0,5.21671295166016,55.0207138061523,3.9629693031311,53.9104270935059,2.98981118202209,2,0.333333343267441,1900.06994628906,7.17539262771606,1297,2.47687101364136,0,0,0.594116032123566,6,0,1778.20104980469,0,0,0,3054.9130859375,5.64385604858398,14.2337827682495,0.127240225672722,0,5,0,0,8.3823356628418 -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%29,14.3119926452637,NA,3.72748470306396,2.26899552345276,10.7652025222778,4.4553074836731,92,8.57190132141113,0.201184466481209,4899.67919921875,0,0.218842089176178,8566.5615234375,6.51575469970703,0,2.59944033622742,4.65621948242188,0.0499225407838821,1.82215714454651,1.11716175079346,11.4404754638672,0,3.11130166053772,0.681207358837128,1.20855021476746,20.5324516296387,1,0.04542126506567,33.6445198059082,3,0,1,5.40634536743164,1,0.361983865499496,8.13856983184814,0,0.68848043680191,1223,31.5918369293213,1,1,11.3592596054077,1.52091085910797,0,3,0,11.3126106262207,0,0,4.74542760848999,2,0.255344122648239,1,0,0,0.824619114398956,5,1,0,2,8,12,0,6,0,30.5846939086914,20.3685703277588,2,1.01408660411835,8698.0771484375,0.522757947444916,20.5013065338135,91.9303741455078,1,7.6308388710022,6.61270570755005,2,18.2210941314697,0,58.8056373596191,28.9527835845947,11.9409484863281,16.7177753448486,100.655982971191,3,14.5919456481934,121.302955627441,11.1564846038818,128.101608276367,8.49704551696777,6,0.5,5938.10986328125,21.7924346923828,5950,6.97863531112671,0.5,1,1.92423570156097,6,0,3892.50024414062,0.125,0,0,7805.1904296875,6.42626476287842,26.8353443145752,0.142059713602066,0,4,3,0,16.1788005828857 -InChI%3D1S%2FC2H2ClF3%2Fc3-1-2%284%2C5%296%2Fh1H2,1.01606941223145,0,1,0,0.454568654298782,1.56066012382507,3,0,0.353553384542465,92.6189575195312,0,0,0,0,0,0.178520336747169,0,0.0190900880843401,0,0,1.06066012382507,0,0,0,0,0.353553384542465,0,0,0,0,0,0,0.171810805797577,0,0,0.0216461252421141,0,0,24,6,0,0,0,0,0,0,0,1.63265311717987,0,0,5.33333349227905,0,0,0,1,0,0,0,0,0,1,2,0,0,0,0,5.207106590271,2.56066012382507,0,0,40.4851608276367,0,2.91421365737915,18.2188854217529,0.5,0,0,0,1.06066012382507,3,8.69709300994873,0,0,0,15.2032251358032,0,0,14.0070428848267,0,0,0,0,0.333333343267441,19.0400009155273,0,28,0,0,0,0,1,0,100.388793945312,0,0,0,97.860595703125,3.58496260643005,3.47489356994629,0,0,0,0,0,1.72228384017944 -InChI%3D1S%2FC14H13NO%2Fc1-11%2816%2915-14-9-7-13%288-10-14%2912-5-3-2-4-6-12%2Fh2-10H%2C1H3%2C%28H%2C15%2C16%29,3.57191634178162,32.5900001525879,0,0,2.26532983779907,0.945705771446228,20,1.54585325717926,0,1061.57495117188,0,0,980.95751953125,1.00666975975037,0,0.341202259063721,0.461227238178253,0,0.0833333358168602,0,1.58503758907318,0,0.287189811468124,0.0277777779847383,0,2.47384715080261,0,0,2.98875188827515,0,0,0,0.55823427438736,1,0.0598527938127518,0.715137958526611,0,0.0423489958047867,255,12.4567470550537,0,0,0.718232333660126,0,0,1,0,6.07438039779663,0,0,3.76923084259033,0,0,0,0,0,0.185395404696465,1,0,0,0,1,10,0,2,0,11.3804693222046,7.75402021408081,1,0,1261.087890625,0,6.80844497680664,17.1344566345215,1,12.7816572189331,1.38443660736084,0,5.01264619827271,0,17.6644630432129,12.6058540344238,1.19389832019806,4.16757678985596,23.3841133117676,3,3.26419067382812,20.6644630432129,1.82764005661011,17.8303699493408,1.4064017534256,0,0.5,660.02001953125,2.00414514541626,483,0,0,0,0.165963649749756,0,0,945.531494140625,0,0,0,1370.71142578125,5,9.09057998657227,0,0,1,9,0,5.15287113189697 -InChI%3D1S%2FC9H8N4O2S%2Fc1-13%2812-15%299%2814%2911-8-10-6-4-2-3-5-7%286%2916-8%2Fh2-5H%2C1H3%2C%28H%2C10%2C11%2C14%29,3.99032306671143,106.389999389648,0,0,2.8204391002655,1.00886201858521,21,1.93513536453247,0,1202.75439453125,0,0,1000.39855957031,1.23141872882843,0,0.508522272109985,0.668068289756775,0,0.25,0.25,2.42963314056396,0,0.395653486251831,0.0656435489654541,0,3.2659478187561,0,0,3.75915741920471,1,0,0,0.958498179912567,2,0.137453347444534,1.17843973636627,0,0.165573254227638,238,12.4567470550537,0,1,1.17527985572815,0,0,0,0,5.55765581130981,0,0,3.02972650527954,2,0.0962250456213951,0,0,0,0.287457466125488,1,0,1,0,0,6,0,0,0,11.5436058044434,7.70270872116089,1,1.5,1345.96911621094,0,6.74056482315063,25.1166439056396,0.800000011920929,3.96540641784668,0.534522473812103,1,5.65913534164429,0,22.5822277069092,5.61932992935181,0.970983564853668,4.21049928665161,33.6116142272949,1,3.02671766281128,29.4144744873047,1.99130082130432,25.2457790374756,1.46201717853546,0,0.444444447755814,385.070007324219,2.67269611358643,463,0,0,0,0.397697448730469,0,0,1036.65856933594,0.965489387512207,0,0,1630.3662109375,5,9.17846202850342,0.0684653222560883,0,1,4,0,5.22352361679077 -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%2C1-2H3,4.75796175003052,40.4599990844727,0,0,3.50291633605957,1.18284916877747,30,2.50871586799622,0,1598.05151367188,0,0,2004.98266601562,1.6406888961792,0,0.492514550685883,0.743891835212708,0,0.191638320684433,0.0909090936183929,2.7227041721344,0,0.425686538219452,0.090175561606884,0,4.2030177116394,0,0,5.70888519287109,0,0,0,1.16005635261536,0,0.0555555559694767,1.74711382389069,0,0.0526229776442051,340,16.3718814849854,0,0,2.00142669677734,0.200000002980232,0,0,0,7.85204076766968,0,0,4.25,0,0,0,0,0,0.16666667163372,2,2,0,0,2,12,0,2,0,14.5351696014404,9.65139675140381,2,0,2271.841796875,0,8.18410968780518,21.5489387512207,0.833333313465118,12.1977014541626,4.84388399124146,0,6.82477712631226,0,21.6641845703125,21.1690063476562,3.15561699867249,5.39936637878418,29.3283672332764,4,4.36243915557861,31.3283672332764,2.51379179954529,28.6641845703125,1.64876699447632,0,0.454545468091965,1301.02001953125,5.00828838348389,814,0,0,0,0.262891709804535,2,0,1395.02160644531,0,0,0,2143.703125,5.32192802429199,11.9274425506592,0,0,2,8,0,6.96126842498779 -InChI%3D1S%2FC17H14O6%2Fc1-20-10-6-11-14%288-4-5-21-17%288%2922-11%2915-13%2810%297-2-3-9%2818%2912%287%2916%2819%2923-15%2Fh4-6%2C8-9%2C17-18H%2C2-3H2%2C1H3,6.4081506729126,74.2200012207031,0,0,5.33761167526245,1.71298611164093,44,4.31934928894043,0,2101.3134765625,0,0,3083.298828125,2.87470984458923,0,0.832598268985748,1.97122287750244,0,0.563091933727264,0.25,4.77183055877686,0,1.37053334712982,0.213527247309685,1.44741547107697,9.372727394104,0,0,13.8004693984985,0,0,1,2.11540603637695,0,0.285692662000656,3.43030333518982,0,0.383012443780899,371,15.2702331542969,2,0,4.15882158279419,0,0,2,0,5.5,0,0,2.08284020423889,0,0.29264360666275,4,0,0,0.661460280418396,1,0,0,0,1,7,0,5,1.51622176170349,15.7148141860962,11.1858720779419,1,0,3350.23071289062,0,10.5820302963257,27.6468143463135,0.800000011920929,2.52726197242737,0.908832609653473,1,9.92727088928223,0,30.3209190368652,16.7302055358887,2.4911732673645,9.53385257720947,47.8661346435547,5,7.65975141525269,50.6418380737305,6.33019351959229,53.1858177185059,5.1583833694458,5,0.444444447755814,1343.06005859375,21.3672943115234,999,0,0,0,1.16455733776093,2,0,1653.98034667969,0,0,0,3316.82250976562,5.52356195449829,12.5214710235596,0.175606653094292,0,1,1,0,7.82071352005005 -InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,1.70935046672821,68.0100021362305,0,0,1.07360363006592,0.402368932962418,11,0.586622178554535,0,464.920684814453,1,0,255.407836914062,0.307913690805435,0,0.134364366531372,0.0854465588927269,0,0.117851130664349,0,1.08925569057465,0,0.034988209605217,0.0170103460550308,0,1.33925569057465,0,0,1.37377345561981,0,0,0,0.260300755500793,0,0.0248451996594667,0.250304788351059,0.816496610641479,0.0124225998297334,90,8.10000038146973,0,1,0.180872112512589,0,0,1,1,4,0,0,2.28571438789368,0,0,0,0,0,0.102062076330185,0,0,0,0,2,2,0,1,0,7.39734125137329,4.8425350189209,0,0,459.339813232422,0,3.78362226486206,11.8544330596924,1,3.30192732810974,0,1,3.09851837158203,0,11.1906356811523,4.29827976226807,0,2.03653573989868,13.5502986907959,1,1.41711032390594,12.8823909759521,0.569035589694977,8.49511051177979,0.319035589694977,0,0.5,199.039993286133,1,121,0,0,0,0.0589255653321743,0,0,432.977661132812,0.200000002980232,0,0,551.614440917969,4.32192802429199,5.24221324920654,0,0,1,4,0,2.75321388244629 -InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,1.13389337062836,0,0,0,0.642857134342194,0,1,0,0,115.754745483398,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,14,4,0,0,0,0,0,0,0,3,0,0,4,0,0,0,2,0,0,0,0,0,0,2,0,0,0,0,3.41421365737915,1.91421353816986,0,0,26.0635776519775,0,1,19.4255065917969,0.5,1,0,0,0.5,0,6.90347480773926,0,0,0,5.90347480773926,0,0,8.71275329589844,0,0,0,0,0.333333343267441,37.0200004577637,0,10,0,0,0,0,2,0,144.702377319336,0,0,0,69.4671401977539,3,3.68200039863586,0,0,0,0,0,2.10356736183167 -InChI%3D1S%2FC16H16N2O4S%2Fc1-11%2819%2917-13-3-7-15%288-4-13%2923%2821%2C22%2916-9-5-14%286-10-16%2918-12%282%2920%2Fh3-10H%2C1-2H3%2C%28H%2C17%2C19%29%28H%2C18%2C20%29,5.90497207641602,107.699996948242,0,0,3.87930035591125,2.42410349845886,34,2.61803865432739,0.16666667163372,1921.26965332031,0,0.16666667163372,2304.10888671875,1.72007620334625,0,0.959624290466309,1.01465225219727,0.0361295826733112,0.622008442878723,0.86079204082489,4.1960277557373,0,0.659902155399323,0.166171491146088,0,6.05889081954956,0,0.0240863878279924,7.19888210296631,0,0,0,1.63656973838806,2,0.0555555559694767,1.96641826629639,0,0.0730179771780968,492,19.3263893127441,0,0,2.05671525001526,0.0714285746216774,0,2,0,8.39273357391357,0,0,5.5,0,0,0,0,0,0.16666667163372,2,0,0,0,2,12,0,0,0,17.0351696014404,10.7857303619385,2,0,2684.82641601562,0,10.5157642364502,32.9456062316895,1,8.69190216064453,2.45641565322876,2,7.40738010406494,0,33.7812957763672,14.4929752349854,2.29208898544312,5.95100212097168,45.5502052307129,4,4.35023355484009,44.6648025512695,2.929039478302,39.6570434570312,2.15078997612,0,0.5,1094.06994628906,3.07406187057495,1336,0,0,0,0.201184466481209,0,0,1667.73034667969,0.100000001490116,0,0,2679.2119140625,5.52356195449829,13.0912628173828,0,1,2,8,0,7.55947732925415 -InChI%3D1S%2FC4H10N2O%2Fc1-3-6%284-2%295-7%2Fh3-4H2%2C1-2H3,1.22055470943451,32.6699981689453,0,0,0.845526337623596,0.20412415266037,6,0.339076846837997,0,201.253967285156,0,0,58.4854698181152,0,0,0.100000001490116,0,0,0,0,0.61237245798111,0,0,0,0,0.61237245798111,NA,0,0,1,0,0,0.240824833512306,1,0,0.181649655103683,0,0,36,7,0,0,0,0.25,0,0,0,4.16666650772095,0,0,2.66666674613953,0,0,0,0,0,0,2,0,0,0,4,0,0,0,0,5.69867038726807,3.34606528282166,0,1,154.646636962891,0,2.09077024459839,8.49444484710693,1,0.5,2.30940103530884,1,1.73205077648163,0,7.24582433700562,0,0,0.866025388240814,7.21820688247681,0,0,6.99655437469482,0,3.66418385505676,0,0,0.5,214.029998779297,0,48,0,0,0,0,2,0,213.901000976562,0,0,0,194.227340698242,3.80735492706299,4.71688890457153,0,0,0,0,0,2.42924332618713 -InChI%3D1S%2FC8H6N4O4S%2Fc13-4-9-11-8-10-5%283-17-8%296-1-2-7%2816-6%2912%2814%2915%2Fh1-4H%2C%28H%2C9%2C13%29%28H%2C10%2C11%29,3.64736795425415,144.710006713867,0,0,2.49326467514038,1.03745746612549,20,1.73439431190491,0,1084.03588867188,1,0,1042.0419921875,0.934232831001282,0,0.35037836432457,0.554020643234253,0,0.25,0.481411129236221,2.32489705085754,1,0.299924612045288,0.0239986199885607,0.721124768257141,3.03617382049561,0,0,3.48097133636475,0,0,0,0.644113481044769,1,0.111281804740429,0.842595636844635,0,0.113859154284,292,13.4320983886719,1,1,0.737662374973297,0,0,0,0,6.25,1,0,3.48444437980652,0,0.235702261328697,0,0,0,0.287457466125488,0,0,1,0,2,4,0,0,0,12.2507123947144,8.20270824432373,1,0.458566069602966,1123.6640625,0,7.15861511230469,27.6655807495117,0.833333313465118,1.55034387111664,0,2,5.67093706130981,0,24.6336917877197,6.06319618225098,0,4.38314771652222,34.6294898986816,4,3.01582217216492,28.6263103485107,2.28707909584045,28.0518188476562,1.37520980834961,0,0.454545468091965,304.089996337891,2.52506470680237,578,0,0,0,0.474854648113251,0,0,940.749633789062,1.65096366405487,0,0,1453.76782226562,5.08746290206909,9.04774475097656,0.113077633082867,0,0,3,0,5.20305967330933 -InChI%3D1S%2FC6H6N4O4%2Fc7-6%2811%299-8-3-4-1-2-5%2814-4%2910%2812%2913%2Fh1-3H%2C%28H3%2C7%2C9%2C11%29,2.15172076225281,127.430000305176,0,0,1.15478324890137,1.11237239837646,14,0.666757762432098,0,551.054260253906,1,0,423.690490722656,0.310281664133072,1,0.213915511965752,0.150962010025978,0,0.16666667163372,0.550321221351624,1.7140154838562,1,0.0548231154680252,0.00878410506993532,0.793700516223907,1.81269025802612,0,0,1.80959224700928,0,0,0,0.265279024839401,1,0.0348563715815544,0.263820767402649,0.816496610641479,0.0299908090382814,194,12.0714282989502,1,0,0.180461868643761,0,0,1,0,5.77777767181396,1,0,4.3878116607666,0,0.117851130664349,0,0,0.125,0.151374712586403,0,0,0,0,1,3,0,0,0,10.5520420074463,6.59222412109375,1,0.365148365497589,504.855743408203,0,6.00792503356934,18.5378284454346,0.800000011920929,1.65096366405487,0,2,3.91844439506531,0,17.1279373168945,4.14186000823975,0,2.79609513282776,23.1200561523438,2,1.77061343193054,18.344783782959,1.31662976741791,15.0448522567749,0.619699478149414,0,0.444444447755814,218.080001831055,0.825481832027435,356,0,0,0,0.243120849132538,0,0,505.751129150391,1,0,0,680.2373046875,4.80735492706299,6.79843664169312,0.0340206921100616,0,1,2,0,3.40177464485168 -InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,0.956172466278076,26.2999992370605,0,0,0.453263133764267,0.288675129413605,5,0.201184466481209,0,184.141876220703,0,0,74.7263870239258,0.0589255653321743,0,0.0481125228106976,0,0,0,0,0.492799282073975,0,0,0,0.5,0.40824830532074,0,0,0.20412415266037,0,0,1,0.0680413842201233,0,0,0.0580769516527653,0,0,45,7,1,0,0.0240562614053488,0.200000002980232,0,2,0,4.16666650772095,0,0,3.83999991416931,0,0,1,0,0,0,1,0,0,0,2,0,0,0,0,5.69867038726807,3.30806040763855,0,0,132.582962036133,0,2.30209517478943,8.54893779754639,0.666666686534882,0.333333343267441,2,1,1.47839784622192,0,6.99627590179443,1.41421353816986,0.816496610641479,0.696923434734344,7.77074480056763,0,0.20412415266037,5.99627590179443,0,3.33209204673767,0,0,0.400000005960464,154.020004272461,0,50,0,0,0,0,1,0,200.170608520508,0,0,0,172.791488647461,3.80735492706299,4.30806064605713,0,0,1,0,0,2.10095357894897 -InChI%3D1S%2FC6H13N3O2%2Fc1-2-3-4-5-9%288-11%296%287%2910%2Fh2-5H2%2C1H3%2C%28H2%2C7%2C10%29,2.23550534248352,76.75,0,0,1.31651949882507,0.5,11,0.696967363357544,0,410.78466796875,0,0,295.199462890625,0.321456432342529,1,0.120710678398609,0.179264962673187,0,0.16666667163372,0.25,1.08925569057465,0,0.0733632668852806,0.0158113874495029,0,1.17258894443512,NA,0,0.71129447221756,1,0,0,0.203561648726463,1,0,0.164600849151611,0.333333343267441,0,111,11,0,0,0.10823579877615,0,0,0,0,6.69421482086182,0,0,5.28925609588623,0,0,0,0,0.5,0,1,0,0,0,2,3,0,0,0,8.69023418426514,5.21874380111694,1,1,392.755645751953,0,3.90812683105469,13.6289024353027,0.75,3.96540641784668,1.80720400810242,1,2.64565467834473,0,11.744101524353,1.20855021476746,0.16666667163372,1.66538822650909,13.5189418792725,0,0.709772825241089,13.4082860946655,0.45412415266037,11.4906749725342,0.268728733062744,0,0.428571432828903,419.049987792969,0,182,0,0,0,0,4,0,410.783996582031,0,0,0,433.722747802734,4.45943164825439,6.57831621170044,0,0,1,0,0,3.60312223434448 -InChI%3D1S%2FCHBr3%2Fc2-1%283%294%2Fh1H,6.68076753616333,0,0,0,0,0.577350258827209,0,0,0,296.05615234375,0,0,0,0,0,4.37358903884888,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,9,4,0,0,0,0,0,0,0,1.33333337306976,0,0,NA,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.5773503780365,1.73205077648163,0,0,0,0,1.73205077648163,133.774276733398,1,0,0,0,0,0,19.9580268859863,0,0,0,132.774276733398,0,0,0,0,0,0,1,0.5,4.03000020980835,0,9,0,0,0,0,0,0,347.385314941406,0,0,0,204.55891418457,3,6.46923351287842,0,0,0,0,0,3.40168023109436 -InChI%3D1S%2FC2H6N2O%2Fc1-3-4%282%295%2Fh1-2H3,NA,41.1100006103516,0,0,NA,NA,2,NA,NA,NA,0,NA,NA,NA,0,NA,NA,NA,NA,0,NA,0,NA,NA,0,NA,0,NA,NA,0,0,0,NA,1,NA,NA,0,NA,19,5,0,0,NA,0.333333343267441,NA,0,0,2.25,0,NA,4,0,NA,0,0,0,NA,2,0,0,0,0,0,0,0,0,NA,NA,0,1,NA,0,NA,6.49444532394409,0.5,0,0,1,NA,0,5.24582433700562,0,0,NA,5.21792840957642,0,NA,2.33209204673767,NA,0,NA,0,0.333333343267441,80.0299987792969,0,18,0,0,0,NA,0,NA,NA,0,0,NA,NA,3.32192802429199,NA,NA,0,0,0,0,NA -InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H2,1.69775724411011,41.9000015258789,0,0,1.07511615753174,0.20412415266037,7,0.647994935512543,0,270.599090576172,0,0,65.7576675415039,0.398262977600098,0,0.0577350258827209,0.0730223581194878,0,0,0,0.492799282073975,0,0.0166666675359011,0,0.333333343267441,0.594861328601837,0,0,0.492799282073975,1,0,0,0.105219885706902,1,0.0456435456871986,0.119935870170593,0,0.020412415266037,60,6.125,0,0,0.105219885706902,0,0,0,0,3.11111116409302,0,0,1.79999995231628,0,0,1,0,0,0.102062076330185,0,0,0,0,2,2,0,0,0,5.81999111175537,3.9318516254425,0,1,206.690292358398,0,2.91228413581848,10.2689142227173,0.666666686534882,3.96540641784668,0,1,2.30209517478943,0,9.96519756317139,0,0,1.59538793563843,11.2696714401245,0,1.10517168045044,8.9372091293335,0.348461717367172,3.83036923408508,0.144337564706802,0,0.400000005960464,200.039993286133,0,64,0,0,0,0.0721687823534012,4,0,258.424560546875,0,0,0,301.802093505859,4,4.53935098648071,0,0,0,0,0,2.67005133628845 -InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,0.793148458003998,13.1400003433228,0,0,0.425380796194077,0,0,0.226804599165916,0,137.431030273438,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,20,3.20000004768372,0,0,0,0,0,0,0,1.44000005722046,1,0,0.639999985694885,0,0.176776692271233,0,0,0,0,0,0,0,0,2,2,0,0,0,3.5355339050293,2.5,0,0,0,0,1.76776695251465,5.77446889877319,0,4.24264049530029,0,0,1.25,0,5.66418409347534,0,0,0.883883476257324,5.66418409347534,0,0,0,0,0,0,0,0,61.0099983215332,0,15,0,0,0,0,0,0,137.612670898438,0,0,0,137.139846801758,3.32192802429199,2.71764945983887,0.0453609228134155,0,0,4,0,1.47140455245972 -InChI%3D1S%2FC9H10N4S%2Fc10-7-3-1-6%282-4-7%298-5-14-9%2812-8%2913-11%2Fh1-5H%2C10-11H2%2C%28H%2C12%2C13%29,3.66234755516052,105.199996948242,0,0,2.60761785507202,0.826132595539093,17,1.75764346122742,0,1124.74914550781,1,0,916.445251464844,1.06045079231262,0,0.381038725376129,0.591315090656281,0,0.0833333358168602,0,1.79574406147003,0,0.302008062601089,0.0215165745466948,0,2.40597558021545,0,0,2.81221532821655,0,0,0,0.705163061618805,0,0.106834717094898,0.883970022201538,1.15470051765442,0.11815594881773,199,10.5155553817749,0,1,0.856403887271881,0,0,0,2,4.67999982833862,0,0,2.53439998626709,0,0.117851130664349,0,0,0,0.234708055853844,0,0,1,0,1,6,0,1,0,9.96625518798828,6.79202508926392,0,0,1194.40673828125,0,5.86735773086548,21.5677051544189,0.800000011920929,4.25141477584839,0,0,4.88631916046143,0,19.3642997741699,9.28654956817627,0,3.66984391212463,27.0876274108887,4,2.75011658668518,22.1403484344482,1.85044085979462,17.3366813659668,0.997713088989258,0,0.444444447755814,443.049987792969,2.18224716186523,316,0,0,0,0.359116762876511,0,0,987.7490234375,0.5,0.111111111938953,0,1489.68200683594,4.80735492706299,8.21341037750244,0.079056940972805,0,0,5,0,4.95408535003662 -InChI%3D1S%2FC10H14N2O4S%2Fc1-9-3-5-10%286-4-9%2917%2814%2C15%2916-8-7-12%282%2911-13%2Fh3-6H%2C7-8H2%2C1-2H3,4.45986843109131,84.4199981689453,0,0,2.84788918495178,1.77216470241547,22,1.59837079048157,0.20412415266037,1144.435546875,0,0.102062076330185,1052.51599121094,1.08890414237976,0,0.728383183479309,0.694599032402039,0.0294996798038483,0.348461717367172,0.650697648525238,3.02018260955811,0,0.265854060649872,0.0722591653466225,1.10520946979523,3.46236133575439,NA,0.00983322691172361,3.5672926902771,1,0,0,1.08828043937683,1,0.0277777779847383,1.03033792972565,0,0.0518641658127308,278,15.0588235855103,0,0,1.02750933170319,0.100000001490116,0,0,0,6.80529308319092,0,0,5.01760005950928,0,0,1,0,0,0.0833333358168602,2,0,0,0,3,5,0,1,0,12.8889055252075,7.95352554321289,0,1,1388.28503417969,0,7.35102558135986,26.9456043243408,0.833333313465118,5.03405094146729,2.80282783508301,3,5.33598804473877,0,27.9169006347656,5.67068290710449,1.0433896780014,3.35594153404236,32.7131538391113,2,2.34169769287109,31.0499267578125,1.8101714849472,24.6576347351074,0.813965380191803,0,0.454545468091965,689.070007324219,0.333333343267441,584,0,0,0,0.125,2,0,1035.41735839844,0,0,0,1516.41015625,5.08746290206909,10.1181449890137,0,1,0,4,0,5.75160121917725 -InChI%3D1S%2FC11H16N4O4%2Fc16-8-4-14%285-9%2817%2912-8%292-1-3-15-6-10%2818%2913-11%2819%297-15%2Fh1-7H2%2C%28H%2C12%2C16%2C17%29%28H%2C13%2C18%2C19%29,4.61840295791626,NA,0,0,2.9039888381958,1.56294882297516,24,2.15783953666687,0,1103.51428222656,0,0,1029.44421386719,1.25642240047455,0,0.586748540401459,0.727217972278595,0,0,0.814325273036957,2.09341287612915,0,0.359160959720612,0,0,3.94405841827393,0,0,4.2277512550354,2,0,0,0.796075522899628,2,0.0500000007450581,1.12242066860199,0,0.0781284347176552,328,15.3900003433228,0,0,1.01459801197052,0,0,4,0,7.13580226898193,0,0,5.11999988555908,0,0,0,0,0,0.136082768440247,0,0,0,0,6,1,0,0,0,13.8280630111694,9.02487754821777,2,0.872871577739716,1278.39721679688,0.25,8.4978551864624,23.5378284454346,1,7.38071346282959,0,2,5.77702951431274,0,22.9902210235596,7.64750289916992,0,5.39387178421021,32.2040863037109,0,3.32986688613892,28.5945777893066,2.39103484153748,25.8980331420898,1.06531405448914,0,0.5,954.080017089844,1.19055080413818,808,0,0,0,0.368390560150146,7,0,983.791687011719,0.100000001490116,0,0,1424.59582519531,5.24792766571045,10.4495258331299,0,0,4,0,0,6.06146907806396 -InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,2.00138759613037,61.2700004577637,0,0,1.2537579536438,0.6910440325737,12,0.752830326557159,0,524.850402832031,0,0,267.417816162109,0.381072014570236,0,0.23848395049572,0.162390694022179,0,0.117851130664349,0,1.40924251079559,0,0.0253119710832834,0.0196418557316065,0,1.94750583171844,0,0,2.06838130950928,0,0,0,0.388455599546432,0,0.0240562614053488,0.43373367190361,0,0.0375987067818642,84,8.10000038146973,0,0,0.356309950351715,0,0,0,2,3.40828394889832,0,0,1.99111115932465,0,0,1,0,0,0.0680413842201233,1,0,0,0,0,6,0,0,0,7.56047773361206,4.73638200759888,0,0,554.458435058594,0,4.06383609771729,11.4944448471069,1,1.65096366405487,0.825481832027435,0,3.13352584838867,0,10.9965543746948,5.85380077362061,0.965489387512207,2.33458280563354,14.3289251327515,3,1.39430165290833,13.8823909759521,0.830066502094269,8.19063568115234,0.144337564706802,0,0.5,310.029998779297,1.65096366405487,116,0,0,0,0.184195280075073,0,0,481.896209716797,0,0.25,0,662.774597167969,4.32192802429199,5.79499959945679,0,0,0,3,0,2.92775654792786 -InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,2.60658812522888,26.0200004577637,0,0,1.773521900177,0.622008442878723,14,1.20779895782471,0,748.883422851562,0,0,432.028717041016,0.829344630241394,0,0.262891709804535,0.363746374845505,0,0.0833333358168602,0,1.29197371006012,0,0.17153961956501,0.0277777779847383,0,1.95425176620483,0,0,2.71106457710266,0,0,0,0.482122391462326,0,0.0518340393900871,0.609116733074188,0,0.0737416818737984,108,7.63888883590698,0,0,0.679712653160095,0,0,0,1,3.1640625,0,0,1.60000002384186,2,0,0,0,0,0.151374712586403,0,0,0,0,0,8,0,2,0,7.68179845809937,5.36017322540283,0,0,836.441589355469,0,4.72284078598022,11.3599882125854,1,8.78097438812256,0,0,3.80187177658081,0,12.1661853790283,10.6178750991821,0,3.1080687046051,16.3323707580566,1,2.60960268974304,14.3323707580566,1.43704426288605,8.33237075805664,0.811929047107697,0,0.5,331.010009765625,1.65096366405487,144,0,0,0,0.282117545604706,0,0,657.628723144531,0,0,0,990.101684570312,4.45943164825439,6.11880207061768,0,0,0,7,0,3.60405921936035 -InChI%3D1S%2FC13H11NO2%2Fc1-15-13-6-9-8-4-2-3-5-11%288%2916-12%289%297-10%2813%2914%2Fh2-7H%2C14H2%2C1H3,3.6885392665863,48.3899993896484,0,0,2.72906351089478,1.00786781311035,26,1.9439845085144,0,1224.87390136719,0,0,1219.46826171875,1.31831133365631,0,0.404447585344315,0.753535509109497,0,0.309489458799362,0,2.76078176498413,0,0.449220389127731,0.0744958817958832,0,4.59651517868042,0,0,6.3794322013855,0,0,0,0.905117690563202,0,0.107536673545837,1.25446748733521,0,0.147457033395767,213,11.1111106872559,0,0,1.41781961917877,0,0,0,1,4.34911251068115,1,0,1.86121261119843,4,0.0785674229264259,1,0,0,0.361111104488373,1,0,0,0,0,10,0,2,0.200000002980232,11.1209554672241,7.79202508926392,0,0,1682.60229492188,0,6.98504400253296,17.9089260101318,1,5.49776697158813,1.08738040924072,0,6.30737686157227,0,19.4945526123047,13.9315013885498,1.53261888027191,5.46507549285889,28.3249225616455,2,4.4603009223938,28.8783874511719,3.25279593467712,22.214204788208,2.38261365890503,0,0.5,601.030029296875,7.24288654327393,401,0,0,0,0.651655793190002,0,0,1019.83160400391,0,0,0,1790.53271484375,5,8.85794830322266,0.0255155190825462,0,0,6,0,5.04134654998779 -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%29,6.44536304473877,147.880004882812,1,0.63245552778244,5.30238199234009,2.37026929855347,49,4.19048261642456,0.0680413842201233,2383.8544921875,1,0.0833333358168602,3598.466796875,3.11902236938477,1,1.10323464870453,2.11770963668823,0.0304290316998959,0.983764111995697,0.458566069602966,6.40712785720825,0,1.3911064863205,0.352926284074783,1.31556057929993,11.5166835784912,0,0.0303006786853075,18.1537322998047,1,0,4,2.75357437133789,0,0.58327841758728,4.53292608261108,0.28571429848671,0.980404198169708,356,17.4156379699707,0,0,6.02814149856567,0.142857149243355,0.235702261328697,0,1,5.75,0,0.284517794847488,2.19809699058533,0,0.206930264830589,2,0,0.365148365497589,1.08718776702881,2,2,0,1,3,3,0,1,0.25,17.3863868713379,11.3402767181396,1,0.333333343267441,4093.80590820312,0,11.0792541503906,29.3122978210449,0.800000011920929,0.25,0.854574024677277,2,10.0579414367676,0,30.4879398345947,6.89236164093018,5.13514757156372,8.63603973388672,47.2551765441895,0,7.38221883773804,57.165340423584,5.94660329818726,56.5798225402832,4.49699115753174,3,0.444444447755814,1473.08996582031,16.2191200256348,1115,4.30178546905518,0,0,2.27339005470276,2,0.16666667163372,1848.38940429688,0,0.125,0.201184466481209,3744.2587890625,5.58496236801147,13.2510347366333,0.143905058503151,0,7,0,0,7.63234901428223 -InChI%3D1S%2FC7H9NO2S%2Fc1-6-4-2-3-5-7%286%2911%288%2C9%2910%2Fh2-5H%2C1H3%2C%28H2%2C8%2C9%2C10%29,3.17026138305664,68.5400009155273,0,0,2.00207042694092,1.71957874298096,14,1.31685650348663,0.288675129413605,843.058532714844,0,0.117851130664349,599.794250488281,0.57724392414093,0,0.629570722579956,0.229023486375809,0.0417188480496407,0.436886727809906,0.5,2.20162796974182,0,0.0912318602204323,0.15211795270443,0,3.56146049499512,0,0.0120431939139962,3.7814040184021,0,0,0,1.03398418426514,0,0.0277777779847383,1.31968402862549,0,0.0518641658127308,85,9.09090900421143,0,0,1.09015297889709,0,0,0,1,3.1640625,0,0,2.21453285217285,0,0,0,0,0,0.0833333358168602,1,0,0,0,1,5,0,1,0,8.48312759399414,5.01585531234741,0,0,942.433166503906,0,5.23425960540771,19.036678314209,0.666666686534882,3.96540641784668,1.3731781244278,2,3.22385358810425,0,19.8960475921631,4.29827976226807,1.41421353816986,2.60283207893372,22.0513401031494,2,1.44946920871735,20.670093536377,0.643283069133759,15.1608924865723,0.291666656732559,0,0.400000005960464,290.040008544922,1,144,0,0,0,0.125,0,0,761.375793457031,0,0,0,1152.40539550781,4.45943164825439,6.57035779953003,0,1,0,4,0,3.96952366828918 |