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

SMILES,khs.dsCH,MDEC-23,ATSc1,ATSm1,TopoPSA,ATSc2,VP-0,ATSc3,ATSm2,Kier3,ATSm5,fragC
InChI%3D1S%2FC12H19N%2Fc1-8%282%2910-6-5-7-11%289%283%294%2912%2810%2913%2Fh5-9H%2C13H2%2C1-4H3,0.0,6.5518536567688,0.015455124899745,13.3599882125854,26.0200004577637,-0.00742755923420191,8.96410179138184,0.00429212581366301,13.1661853790283,2.47933888435364,16.8309268951416,868.010009765625
InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,0.0,8.59655952453613,0.0,10.0,0.0,0.0,5.61880207061768,0.0,11.0,1.38271605968475,6.0,271.0
InChI%3D1S%2FC14H9Cl5O%2Fc15-11-5-1-9%282-6-11%2913%2820%2C14%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C20H,0.0,12.3619976043701,0.276212781667709,59.3382377624512,20.2299995422363,-0.0928479954600334,13.7354831695557,-0.105688974261284,31.0907783508301,3.27662110328674,60.6526908874512,520.059997558594
InChI%3D1S%2FC8H17Br%2Fc1-2-3-4-5-6-7-8-9%2Fh2-8H2%2C1H3,0.0,0.0,0.0292395427823067,52.2580909729004,0.0,-0.011964843608439,7.91370868682861,-0.0024591232649982,13.6526756286621,8.0,10.6526756286621,553.010009765625
InChI%3D1S%2FC7H5NO4%2Fc9-4-5-3-6%2810%291-2-7%285%298%2811%2912%2Fh1-4%2C10H,1.0,7.48569059371948,0.254011958837509,15.4578638076782,71.4400024414062,-0.0572173036634922,5.92857313156128,0.0199058409780264,13.9373016357422,2.49307489395142,17.0405712127686,157.050003051758
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%29,0.0,7.5181999206543,0.415953427553177,20.0433826446533,82.25,-0.294875830411911,9.29096126556396,0.26962611079216,19.6610164642334,2.29072308540344,35.7520942687988,628.049987792969
InChI%3D1S%2FC9H10O%2Fc1-2-5-8-6-3-4-7-9%288%2910%2Fh2-4%2C6-7%2C10H%2C1%2C5H2,1.0,6.4474196434021,0.0568943209946156,10.7744693756104,20.2299995422363,-0.0203997883945704,5.74817848205566,-4.73992258775979e-05,10.3320922851562,2.28571438789368,7.66418409347534,310.010009765625
InChI%3D1S%2FC9H10O3%2Fc1-2-12-9-5-7%286-10%293-4-8%289%2911%2Fh3-6%2C11H%2C2H2%2C1H3,1.0,7.9441785812378,0.343913793563843,14.3234071731567,46.5299987792969,-0.139459997415543,6.78021812438965,-0.0706979557871819,13.3283681869507,2.77777767181396,12.9925518035889,352.029998779297
InChI%3D1S%2FC6H12O%2Fc7-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2,0.0,3.04182171821594,0.0754449218511581,7.77446889877319,20.2299995422363,-0.023737970739603,4.56009769439697,-0.0129378978163004,7.33209180831909,1.5,1.33209192752838,319.010009765625
InChI%3D1S%2FC7H5ClO%2Fc8-7-3-1-6%285-9%292-4-7%2Fh1-5H,1.0,6.59753942489624,0.162755757570267,17.4872226715088,17.0699996948242,-0.0641821697354317,5.42889308929443,-0.011807625181973,11.2838296890259,2.0,6.61592149734497,124.019996643066
InChI%3D1S%2FC12H10S2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,0.0,7.16293048858643,0.00778403365984559,26.2555065155029,50.5999984741211,-7.53078056732193e-05,8.89349842071533,-0.0047908453270793,24.4673233032227,3.59183669090271,20.0187110900879,443.019989013672
InChI%3D1S%2FC6H7N%2Fc1-6-3-2-4-7-5-6%2Fh2-5H%2C1H3,0.0,2.55577230453491,0.0790878608822823,7.35998821258545,12.8900003433228,-0.045289009809494,4.25661468505859,0.00784213375300169,7.33237028121948,1.5,1.0,154.009994506836
InChI%3D1S%2FC6H7ClN.HI%2Fc1-8-5-3-2-4-6%288%297%3B%2Fh2-5H%2C1H3%3B1H%2Fq%2B1%3B%2Fp-1,0.0,2.14913988113403,0.130238905549049,127.711402893066,0.0,-0.101551689207554,8.10499858856201,0.0528423488140106,10.4502935409546,2.38016533851624,3.95173740386963,184.029998779297
InChI%3D1S%2FC8H10O2%2Fc9-6-7-10-8-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2,0.0,3.79983568191528,0.245297655463219,11.5489377975464,29.4599990844727,-0.0937759652733803,5.65642690658569,-0.108415715396404,10.9962759017944,3.11111116409302,6.66418409347534,310.019989013672
InChI%3D1S%2FC18H39O7P%2Fc1-4-7-10-20-13-16-23-26%2819%2C24-17-14-21-11-8-5-2%2925-18-15-22-12-9-6-3%2Fh4-18H2%2C1-3H3,0.0,0.0,1.10208320617676,37.0716972351074,82.2600021362305,-0.837706208229065,17.1354961395264,0.350542187690735,37.7298355102539,18.1728401184082,39.2871360778809,3446.080078125
InChI%3D1S%2FC9H10O3%2Fc1-11-8-4-3-7%286-10%299%285-8%2912-2%2Fh3-6H%2C1-2H3,1.0,7.30836629867554,0.443446218967438,14.3234071731567,35.5299987792969,-0.215441599488258,7.03414583206177,-0.00253133801743388,13.6604595184326,2.49307489395142,14.8773059844971,352.029998779297
InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,0.0,0.0,0.292480915784836,54.2765197753906,0.0,-0.109680347144604,7.80336046218872,-0.146240457892418,18.7104244232178,2.22222232818604,0.0,7.05999994277954
InChI%3D1S%2FC5H8F4O%2Fc1-4%282%2C10%295%288%2C9%293%286%297%2Fh3%2C10H%2C1-2H3,0.0,0.0,0.504469215869904,16.7826461791992,20.2299995422363,-0.111231498420238,5.53642177581787,-0.275249153375626,11.6592321395874,1.99111115932465,10.5413064956665,199.050003051758
InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,0.0,5.11154460906982,0.0542099289596081,16.7744693756104,20.2299995422363,-0.022729180753231,11.6019144058228,0.00218277052044868,16.3320922851562,3.25,27.3246440887451,1360.01000976562
InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,0.0,4.29827976226807,0.121545106172562,9.54893779754639,40.4599990844727,-0.0249763056635857,4.20382833480835,-0.0598856881260872,8.66418361663818,1.48760330677032,2.66418385505676,140.020004272461
InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3H%2C%28H2%2C10%2C11%29,0.0,5.3686580657959,0.155389010906219,27.559965133667,44.0800018310547,-0.0541837848722935,6.94705104827881,0.0290083233267069,15.4017524719238,1.9753086566925,35.3612976074219,146.039993286133
InChI%3D1S%2FC19H12O6%2Fc20-16-10-5-1-3-7-14%2810%2924-18%2822%2912%2816%299-13-17%2821%2911-6-2-4-8-15%2811%2925-19%2813%2923%2Fh1-8%2C20-21H%2C9H2,0.0,21.7918262481689,0.666153132915497,29.6468143463135,93.0599975585938,-0.294239223003387,13.16273021698,0.161400079727173,30.6567363739014,3.45303201675415,48.4113464355469,1336.06005859375
InChI%3D1S%2FC2H2ClN%2Fc3-1-2-4%2Fh1H2,0.0,0.0,0.172033786773682,12.0727415084839,23.7900009155273,-0.0367455296218395,2.7882137298584,-0.0858949795365334,5.11792278289795,4.0,0.0,13.0200004577637
InChI%3D1S%2FC7H5NO4%2Fc9-6%2810%294-2-1-3-5%288-4%297%2811%2912%2Fh1-3H%2C%28H%2C9%2C10%29%28H%2C11%2C12%29,0.0,5.24148273468018,0.504102468490601,15.4578638076782,87.4899978637695,-0.232951000332832,5.89018821716309,-0.17574118077755,13.660737991333,2.77777767181396,13.6567354202271,157.050003051758
InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,0.0,11.3998241424561,0.0548681356012821,13.7744693756104,20.2299995422363,-0.0177934914827347,7.14336585998535,-0.00858548190444708,14.3320922851562,2.26843094825745,13.9962759017944,420.010009765625
InChI%3D1S%2FC13H29NO4%2Fc1-6-15-12%2816-7-2%2910-14%285%2911-13%2817-8-3%2918-9-4%2Fh12-13H%2C6-11H2%2C1-5H3,0.0,4.36449432373047,0.763079643249512,21.4578647613525,40.1599998474121,-0.528468549251556,12.4775476455688,0.049226138740778,20.1552925109863,9.60000038146973,27.649845123291,1810.05004882812
InChI%3D1S%2FC10H12O%2Fc1-8%282%2910-5-3-9%287-11%294-6-10%2Fh3-8H%2C1-2H3,1.0,8.04132747650146,0.13846130669117,11.7744693756104,17.0699996948242,-0.0564054474234581,6.87234973907471,-0.0115168718621135,11.3320922851562,2.5,8.66418361663818,419.010009765625
InChI%3D1S%2FC7H14O%2Fc1-4-6%282%297%283%295-8%2Fh5-7H%2C4H2%2C1-3H3,1.0,2.82842707633972,0.130903840065002,8.77446937561035,17.0699996948242,-0.0452871806919575,5.84740591049194,-0.0154798505827785,7.33209180831909,2.8125,4.66418409347534,385.010009765625
InChI%3D1S%2FC16H25NO2%2Fc1-3-4-5-6-7-10-13-19-16-12-9-8-11-15%2816%2917-14%282%2918%2Fh8-9%2C11-12H%2C3-7%2C10%2C13H2%2C1-2H3%2C%28H%2C17%2C18%29,0.0,7.8262038230896,0.278708189725876,20.9089260101318,41.8199996948242,-0.146171599626541,12.0618238449097,-0.0354526564478874,20.3286457061768,8.0,21.9928302764893,1594.03002929688
InChI%3D1S%2FC4H9Br%2Fc1-2-3-4-5%2Fh2-4H2%2C1H3,0.0,0.0,0.0292395427823067,48.2580909729004,0.0,-0.0119648426771164,5.08528137207031,-0.00245911232195795,9.6526756286621,4.0,6.65267562866211,149.009994506836
InChI%3D1S%2FC9H16O2%2Fc1-3-5-6-7-8-11-9%2810%294-2%2Fh4H%2C2-3%2C5-8H2%2C1H3,1.0,2.00414514541626,0.272670775651932,12.5489377975464,26.2999992370605,-0.184270486235619,7.13648748397827,0.0762014463543892,10.9962759017944,7.90123462677002,7.66418409347534,566.02001953125
InChI%3D1S%2FC10H22N2%2Fc1-9%282%2C11%298-4-6-10%283%2C12%297-5-8%2Fh8H%2C4-7%2C11-12H2%2C1-3H3,0.0,2.82842707633972,0.0502910949289799,12.7199764251709,52.0400009155273,-0.0120915835723281,8.56047821044922,-0.0113337887451053,12.3323707580566,2.77777767181396,9.49855613708496,1024.02001953125
InChI%3D1S%2FC12H8F2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H,0.0,12.3619976043701,0.244632333517075,18.7785568237305,9.22999954223633,-0.0863670408725739,7.7829794883728,-0.0182252880185843,17.8277549743652,3.5,13.8277540206909,366.029998779297
InChI%3D1S%2FC5H10O%2Fc1-2-3-4-5-6%2Fh5H%2C2-4H2%2C1H3,1.0,0.0,0.132066652178764,6.77446889877319,17.0699996948242,-0.0442661456763744,4.1069188117981,-0.0192883852869272,5.33209180831909,5.33333349227905,2.33209204673767,195.009994506836
InChI%3D1S%2FC8H10N2O3%2Fc1-2-13-6-3-4-7%289%298%285-6%2910%2811%2912%2Fh3-5H%2C2%2C9H2%2C1H3,0.0,6.39105892181396,0.22432616353035,16.0433826446533,69.3899993896484,-0.058200765401125,7.18846654891968,-0.0277833975851536,15.1034860610962,3.0,17.6532287597656,373.049987792969
InChI%3D1S%2FC8H18S2%2Fc1-9-7-5-3-4-6-8-10-2%2Fh3-8H2%2C1-2H3,0.0,0.0,0.0553007423877716,22.2555065155029,50.5999984741211,-0.0339591838419437,8.69213008880615,0.00485041877254844,15.6791410446167,9.14285755157471,9.33957004547119,639.02001953125
InChI%3D1S%2FC3H7Br%2Fc1-2-3-4%2Fh2-3H2%2C1H3,0.0,0.0,0.0292397048324347,47.2580909729004,0.0,-0.0119639169424772,4.37817478179932,-0.00245509226806462,8.65267562866211,4.0,0.0,88.0100021362305
InChI%3D1S%2FC6H12%2Fc1-2-4-6-5-3-1%2Fh1-6H2,0.0,0.0,0.0,6.0,0.0,0.0,4.24264049530029,0.0,6.0,1.33333337306976,0.0,294.0
InChI%3D1S%2FC3H5N%2Fc1-2-3-4%2Fh2H2%2C1H3,0.0,0.0,0.0985156670212746,4.35998821258545,23.7900009155273,-0.0160895828157663,2.65432047843933,-0.0282708369195461,3.16618514060974,4.0,0.0,52.0099983215332
InChI%3D1S%2FC5H4ClNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,0.0,2.94168281555176,0.174045920372009,16.8472099304199,33.1199989318848,-0.0772964432835579,4.76037120819092,-0.0458218418061733,10.6161994934082,1.48760330677032,4.28382921218872,88.0299987792969
InChI%3D1S%2FC12H17NO%2Fc1-4-13%285-2%2912%2814%2911-8-6-7-10%283%299-11%2Fh6-9H%2C4-5H2%2C1-3H3,0.0,8.1523790359497,0.196656435728073,15.1344566345215,20.3099994659424,-0.136885419487953,9.07907676696777,0.0705021992325783,14.8306474685669,3.27272725105286,17.660737991333,779.02001953125
InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,0.0,0.0,0.168171614408493,6.77446889877319,9.22999954223633,-0.0867317318916321,4.90824842453003,-0.0128095149993896,5.66418409347534,5.33333349227905,0.0,259.010009765625
InChI%3D1S%2FC12H10N2O%2Fc15-12-8-6-11%287-9-12%2914-13-10-4-2-1-3-5-10%2Fh1-9%2C15H%2Fb14-13-,0.0,9.12838077545166,0.122532144188881,16.4944458007812,44.9500007629395,-0.0151886167004704,8.03779315948486,-0.0406317636370659,17.024450302124,3.81096410751343,12.3292036056519,466.029998779297
InChI%3D1S%2FC4H6Cl2%2Fc1-4%282-5%293-6%2Fh1-3H2,0.0,2.0,0.0975742936134338,21.4255065917969,0.0,-0.048042967915535,4.88910722732544,0.0221733059734106,8.90347480773926,3.0,8.71275329589844,91.0199966430664
InChI%3D1S%2FC10H19O6PS2%2Fc1-5-15-9%2811%297-8%2810%2812%2916-6-2%2919-17%2818%2C13-3%2914-4%2Fh8H%2C5-7H2%2C1-4H3,0.0,3.79021191596985,0.866661727428436,41.552734375,138.259994506836,-0.566419005393982,13.9392910003662,0.359758257865906,38.9669189453125,7.37279987335205,44.8924179077148,1027.08996582031
InChI%3D1S%2FC10H16%2Fc1-7-2-9-4-8%281%295-10%283-7%296-9%2Fh7-10H%2C1-6H2,0.0,13.856406211853,0.0,10.0,0.0,0.0,6.55204153060913,0.0,12.0,0.777777791023254,3.0,694.0
InChI%3D1S%2FC8H12N2%2Fc9-7-5-3-1-2-4-6-8-10%2Fh1-6H2,0.0,0.0,0.196927860379219,10.7199764251709,47.5800018310547,-0.032428715378046,6.1370677947998,-0.0564901493489742,9.33237075805664,9.14285755157471,6.33237028121948,351.019989013672
InChI%3D1S%2FC8H6Cl2O%2Fc1-5%2811%297-3-2-6%289%294-8%287%2910%2Fh2-4H%2C1H3,0.0,6.83080291748047,0.177293866872787,27.1999759674072,17.0699996948242,-0.0383771881461143,7.40808582305908,-0.0222157519310713,15.2355670928955,2.21453285217285,27.164134979248,179.029998779297
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InChI%3D1S%2FC9H12O%2Fc1-6-4-5-7%282%299%2810%298%286%293%2Fh4-5%2C10H%2C1-3H3,0.0,4.29827976226807,0.0553658790886402,10.7744693756104,20.2299995422363,-0.0235875025391579,6.6019139289856,0.00337889976799488,10.3320922851562,1.55017304420471,6.66418409347534,394.010009765625
InChI%3D1S%2FC5H8O%2Fc1-3-4-5%282%296%2Fh1%2C5-6H%2C4H2%2C2H3,0.0,1.41421353816986,0.096297264099121,6.77446889877319,20.2299995422363,-0.0196815580129623,3.80902099609375,-0.0427490584552288,5.33209180831909,5.33333349227905,2.33209204673767,139.009994506836
InChI%3D1S%2FC5H10O%2Fc1-3-5%282%294-6%2Fh4-5H%2C3H2%2C1-2H3,1.0,2.0,0.130912289023399,6.77446889877319,17.0699996948242,-0.0452584512531757,4.27005577087402,-0.0154173374176025,5.33209180831909,3.0,1.33209192752838,195.009994506836
InChI%3D1S%2FC7H6N2O3%2Fc8-7%2810%295-1-3-6%284-2-5%299%2811%2912%2Fh1-4H%2C%28H2%2C8%2C10%29,0.0,7.06555128097534,0.207957476377487,15.0433835983276,77.2300033569336,-0.0715242400765419,10.6138029098511,-0.011150180362165,13.7713947296143,2.77777767181396,12.4911079406738,192.050003051758
InChI%3D1S%2FC8H11N%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6H%2C2%2C9H2%2C1H3,0.0,6.59753942489624,0.0165899656713009,9.35998821258545,26.0200004577637,-0.00550119625404477,5.59385824203491,-0.00389638892374933,9.16618537902832,2.0,4.16618537902832,328.010009765625
InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3%2B,2.0,0.0,0.0898816660046577,7.77446889877319,20.2299995422363,-0.0312512777745724,4.7232346534729,-0.0216246005147696,6.33209180831909,6.0,3.33209204673767,282.010009765625
InChI%3D1S%2FC11H16ClO2PS3%2Fc1-3-13-15%2816%2C14-4-2%2918-9-17-11-7-5-10%2812%296-8-11%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,0.0,5.51069116592407,0.341792225837708,51.2953643798828,110.959999084473,-0.258440911769867,14.3969869613647,0.201358571648598,42.2656745910645,6.14400005340576,46.1238098144531,850.070007324219
InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,0.0,3.04182171821594,0.0549920089542866,7.77446889877319,20.2299995422363,-0.0175801925361156,3.83396482467651,-0.00918847601860762,7.33209180831909,1.5,1.33209192752838,127.01000213623
InChI%3D1S%2FC15H26O%2Fc1-6-15%285%2C16%2912-8-11-14%284%2910-7-9-13%282%293%2Fh6%2C9%2C11%2C16H%2C1%2C7-8%2C10%2C12H2%2C2-5H3%2Fb14-11%2B,3.0,4.95931768417358,0.0848287791013718,16.7744693756104,20.2299995422363,-0.022271515801549,11.2147979736328,-0.0212020892649889,15.3320922851562,9.953125,13.3320922851562,1441.01000976562
InChI%3D1S%2FC12H11NO3S%2Fc14-17%2815%2C16%2912-7-4-8-13%2810-12%299-11-5-2-1-3-6-11%2Fh1-8%2C10H%2C9H2,0.0,7.61336517333984,0.350620776414871,25.8111476898193,55.0900001525879,-0.186299592256546,,0.0318580716848373,27.8375396728516,4.0,24.3286151885986,884.049987792969
InChI%3D1S%2FC6H10%2Fc1-5%282%296%283%294%2Fh1%2C3H2%2C2%2C4H3,0.0,0.0,0.00322314188815653,6.0,0.0,-0.000661304569803178,4.41421365737915,-0.00161157094407827,5.0,3.0,0.0,195.0
InChI%3D1S%2FC4H5NO%2Fc1-4-2-6-3-5-4%2Fh2-3H%2C1H3,0.0,1.41421353816986,0.239799708127975,7.13445711135864,26.0300006866455,-0.177006289362907,3.8998122215271,0.0592698305845261,6.99655437469482,0.979591846466064,0.0,195.020004272461
InChI%3D1S%2FC14H23NO4%2Fc1-16-7-5-6-15-10-11-8-12%2817-2%2914%2819-4%2913%289-11%2918-3%2Fh8-9%2C15H%2C5-7%2C10H2%2C1-4H3,0.0,7.54479265213013,0.708250761032104,22.4578647613525,48.9500007629395,-0.404155343770981,12.1161212921143,-0.0678271874785423,21.989107131958,5.47919130325317,29.649133682251,1422.05004882812
InChI%3D1S%2FC7H5NO3%2Fc9-5-6-1-3-7%284-2-6%298%2810%2911%2Fh1-5H,1.0,6.59753942489624,0.194561034440994,13.6833953857422,51.2099990844727,-0.0550956837832928,5.55870962142944,-0.0229310318827629,12.6052093505859,2.5,10.1587371826172,146.039993286133
InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,0.0,3.96540641784668,0.00121357454918325,8.0,0.0,-0.000279268540907651,5.09385824203491,-0.000278649618849158,8.0,1.79999995231628,3.0,268.0
InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3-,2.0,0.0,0.0898816660046577,7.77446889877319,20.2299995422363,-0.0312512777745724,4.7232346534729,-0.0216246005147696,6.33209180831909,6.0,3.33209204673767,282.010009765625
InChI%3D1S%2FC6H12ClN.ClH%2Fc7-3-6-8-4-1-2-5-8%3B%2Fh1-6H2%3B1H,0.0,0.0,0.141942262649536,24.7854957580566,3.24000000953674,-0.0716133192181587,7.04849243164062,-0.044579342007637,10.4502935409546,2.88000011444092,7.90347480773926,369.029998779297
InChI%3D1S%2FC3H9NO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2%2C4H2%2C1H3,0.0,1.0,0.11703085154295,6.13445711135864,46.25,-0.0255871210247278,3.30902099609375,-0.0567383207380772,4.49827718734741,4.0,0.0,149.020004272461
InChI%3D1S%2FC8H14%2Fc1-7%282%295-6-8%283%294%2Fh5-6H%2C1-4H3,2.0,2.82842707633972,0.00670999940484762,8.0,0.0,-0.00372301391325891,6.154700756073,0.00121886190026999,7.0,7.19999980926514,4.0,385.0
InChI%3D1S%2FC6H4Cl2O2%2Fc7-3-1-5%289%296%2810%292-4%283%298%2Fh1-2%2C9-10H,0.0,5.65685415267944,0.181664764881134,26.9744453430176,40.4599990844727,-0.0240414384752512,6.31691455841064,-0.0577391237020493,14.5676584243774,1.75,16.4316291809082,106.040000915527
InChI%3D1S%2FC9H13N%2Fc1-3-10-9-6-4-5-8%282%297-9%2Fh4-7%2C10H%2C3H2%2C1-2H3,0.0,5.67623996734619,0.0506902299821377,10.3599882125854,12.0299997329712,-0.025633567944169,6.51650762557983,-0.00412892922759056,10.3323707580566,2.65088748931885,7.33237028121948,439.010009765625
InChI%3D1S%2FC14H26O4%2Fc1-3-17-13%2815%2911-9-7-5-6-8-10-12-14%2816%2918-4-2%2Fh3-12H2%2C1-2H3,0.0,5.08435297012329,0.53695148229599,21.0978755950928,52.5999984741211,-0.333634793758392,11.7040605545044,0.117190361022949,18.9925518035889,13.2871971130371,17.9925518035889,1543.0400390625
InChI%3D1S%2FC3H2N2%2Fc4-2-1-3-5%2Fh1H2,0.0,0.0,0.231628805398941,5.71997594833374,47.5800018310547,-0.0080125154927373,2.60153388977051,-0.100561283528805,4.33237028121948,4.0,1.35998809337616,16.0200004577637
InChI%3D1S%2FC10H14O%2Fc11-10-8-2-6-1-7%284-8%295-9%2810%293-6%2Fh6-9H%2C1-5H2,0.0,13.6409406661987,0.117957569658756,11.7744693756104,17.0699996948242,-0.025341572239995,6.75318336486816,-0.0262378212064505,13.3320922851562,0.816326558589935,5.66418409347534,619.010009765625
InChI%3D1S%2FC6H4ClNO2%2Fc7-5-2-1-3-6%284-5%298%289%2910%2Fh1-4H,0.0,5.11154460906982,0.0840796306729317,19.6216793060303,34.1399993896484,-0.00257960730232298,5.70700454711914,-0.00837613362818956,13.2248544692993,2.28571438789368,12.8885631561279,106.040000915527
InChI%3D1S%2FC6H5ClN2O2%2Fc7-5-3-4%289%2810%2911%291-2-6%285%298%2Fh1-3H%2C8H2,0.0,5.85380077362061,0.103906683623791,20.98166847229,60.1599998474121,-0.00255766417831182,6.20700454711914,-0.0188367776572704,14.3910398483276,2.21453285217285,14.0547485351562,146.050003051758
InChI%3D1S%2FC2H5NO%2Fc1-2-3-4%2Fh2%2C4H%2C1H3,1.0,0.0,0.0278645977377892,5.13445711135864,32.5900001525879,0.0015789350727573,2.47177743911743,-0.0120510468259454,3.719651222229,4.0,0.0,52.0200004577637
InChI%3D1S%2FC7H5ClO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,1.0,7.48569059371948,0.22220940887928,19.2616920471191,37.2999992370605,-0.068333700299263,5.79875659942627,0.0103888707235456,12.6159210205078,1.99111115932465,12.674220085144,135.029998779297
InChI%3D1S%2FC10H23N%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh2-11H2%2C1H3,0.0,0.0,0.0296331718564034,11.3599882125854,26.0200004577637,-0.0120891109108925,7.94131135940552,-0.00252518872730434,10.1661853790283,10.0,7.16618537902832,979.010009765625
InChI%3D1S%2FC8H14O%2Fc1-3-5-6-7-8%289%294-2%2Fh2%2C8-9H%2C3%2C5-7H2%2C1H3,0.0,2.64805960655212,0.094791166484356,9.77446937561035,20.2299995422363,-0.0441078767180443,5.9303412437439,-0.00416907155886292,8.33209228515625,5.87755107879639,5.33209180831909,412.010009765625
InChI%3D1S%2FC13H29N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14%2Fh2-14H2%2C1H3,0.0,0.0,0.0296331718564034,14.3599882125854,26.0200004577637,-0.0120891109108925,10.0626316070557,-0.00252518872730434,13.1661853790283,13.0909090042114,10.1661853790283,1582.01000976562
InChI%3D1S%2FC12H9NO3%2Fc14-13%2815%2910-6-8-12%289-7-10%2916-11-4-2-1-3-5-11%2Fh1-9H,0.0,10.1704950332642,0.17431016266346,18.6833953857422,43.3699989318848,-0.0481340959668159,8.36811065673828,-0.0235756859183311,18.9373016357422,3.76923084259033,17.1587371826172,436.040008544922
InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,0.0,0.0,0.0844352319836617,7.77446889877319,20.2299995422363,-0.0301410686224699,4.73167085647583,-0.0126671520993114,6.33209180831909,2.66666674613953,1.0,214.009994506836
InChI%3D1S%2FC4H11N%2Fc1-2-3-4-5%2Fh2-5H2%2C1H3,0.0,0.0,0.0296331718564034,5.35998821258545,26.0200004577637,-0.0120891099795699,3.69867062568665,-0.0025251773186028,4.16618537902832,4.0,1.16618525981903,205.009994506836
InChI%3D1S%2FC6H4Br2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,0.0,4.29827976226807,0.0329069122672081,94.5161819458008,0.0,-0.00684474408626556,7.23732328414917,-0.0162376016378403,19.3053512573242,1.48760330677032,13.3053512573242,88.0199966430664
InChI%3D1S%2FCHI3%2Fc2-1%283%294%2Fh1H,0.0,0.0,0.031667448580265,335.915985107422,0.0,-0.0237505864351988,8.1837387084961,0.00791686214506626,31.6977596282959,,0.0,4.03000020980835
InChI%3D1S%2FC2H3Cl2NO%2Fc3-1%284%292%285%296%2Fh1H%2C%28H2%2C5%2C6%29,0.0,0.0,0.221600770950317,22.559965133667,44.0800018310547,-0.0728827565908432,4.29235076904297,-0.110800169408321,9.40175247192383,3.0,0.0,34.0400009155273
InChI%3D1S%2FC6H13NO%2Fc1-5-3-7-4-6%282%298-5%2Fh5-7H%2C3-4H2%2C1-2H3,0.0,2.30940103530884,0.237268537282944,9.13445663452148,21.2600002288818,-0.104425899684429,5.47716236114502,-0.124974563717842,8.99655437469482,1.79999995231628,3.0,385.019989013672
InChI%3D1S%2FC8H19N%2Fc1-7%282%2C3%296-8%284%2C5%299%2Fh6%2C9H2%2C1-5H3,0.0,0.0,0.0251940470188856,9.35998821258545,26.0200004577637,-0.00602218974381685,7.28445720672607,-0.00643761642277241,8.16618537902832,8.0,9.49855613708496,657.010009765625
InChI%3D1S%2FC8H8O3%2Fc1-11-8-4-6%285-9%292-3-7%288%2910%2Fh2-5%2C10H%2C1H3,1.0,7.06555128097534,0.351640582084656,13.3234071731567,46.5299987792969,-0.154692515730858,6.07311105728149,-0.0545608550310135,12.3283681869507,2.21453285217285,10.9925518035889,251.029998779297
InChI%3D1S%2FC8H8ClNO%2Fc1-6-7%289%293-2-4-8%286%2910-5-11%2Fh2-5H%2C1H3%2C%28H%2C10%2C11%29,1.0,5.55315780639648,0.173288702964783,19.8472099304199,32.5900001525879,-0.121180921792984,6.837721824646,0.0598193369805813,13.6161994934082,2.21453285217285,14.2243795394897,251.029998779297
InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,0.0,5.85380077362061,0.00474509876221418,9.0,0.0,-0.000931941729504615,6.23205089569092,-0.00120459171012044,9.0,1.70414197444916,4.0,369.0
InChI%3D1S%2FC7H12O2%2Fc1-4-7%288%299-5-6%282%293%2Fh4%2C6H%2C1%2C5H2%2C2-3H3,1.0,2.37841415405273,0.272491365671158,10.5489377975464,26.2999992370605,-0.18455383181572,5.88541078567505,0.077339380979538,8.99627590179443,5.87755107879639,5.33209180831909,328.019989013672
InChI%3D1S%2FC8H16O2%2Fc1-3-4-5-6-7-10-8%282%299%2Fh3-7H2%2C1-2H3,0.0,1.34123075008392,0.270854264497757,11.5489377975464,26.2999992370605,-0.165358111262321,6.8520302772522,0.0505840219557285,9.99627590179443,9.14285755157471,6.66418409347534,535.02001953125
InChI%3D1S%2FC6H4N2O4%2Fc9-7%2810%295-1-2-6%284-3-5%298%2811%2912%2Fh1-4H,0.0,5.65685415267944,0.114684239029884,15.8178520202637,68.2799987792969,0.00378092029131949,5.83682155609131,-0.0181348770856857,14.5462341308594,2.77777767181396,12.9891061782837,124.059997558594
InChI%3D1S%2FC3H6Br2%2Fc4-2-1-3-5%2Fh1-3H2,0.0,0.0,0.0603084452450275,91.5161819458008,0.0,-0.0199051816016436,6.04924249649048,0.00153926759958267,15.3053512573242,4.0,44.2580909729004,80.0199966430664
InChI%3D1S%2FC7H7NO%2Fc1-6%289%297-2-4-8-5-3-7%2Fh2-5H%2C1H3,0.0,4.29827976226807,0.203130811452866,10.1344566345215,29.9599990844727,-0.0719456821680069,5.16486310958862,-0.0165916122496128,9.66446208953857,2.0,5.8303689956665,184.020004272461
InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,2.0,0.0,0.147537589073181,5.77446889877319,13.1400003433228,-0.0772636160254478,2.97716236114502,0.0034948168322444,5.66418409347534,0.639999985694885,0.0,101.01000213623
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InChI%3D1S%2FC6H15N3%2Fc7-1-4-9-5-2-8-3-6-9%2Fh8H%2C1-7H2,0.0,0.0,0.19924034178257,10.079963684082,41.2900009155273,-0.104994580149651,5.76720476150513,-0.105872131884098,9.99711132049561,2.38016533851624,5.4985556602478,504.029998779297
InChI%3D1S%2FC4Cl6%2Fc5-1%283%287%298%292%286%294%289%2910,0.0,0.0,0.195325762033463,56.2765197753906,0.0,-0.0433839522302151,8.80336093902588,-0.0667404532432556,20.7104244232178,3.11111116409302,46.6579627990723,9.0600004196167
InChI%3D1S%2FC11H12O2%2Fc1-9%282%2911%2812%2913-8-10-6-4-3-5-7-10%2Fh3-7H%2C1%2C8H2%2C2H3,0.0,5.66530609130859,0.273807913064957,14.5489377975464,26.2999992370605,-0.19857931137085,7.61746168136597,0.113355398178101,13.9962759017944,4.15224933624268,9.99627590179443,469.019989013672
InChI%3D1S%2FC2H5ClO%2Fc3-1-2-4%2Fh4H%2C1-2H2,0.0,0.0,0.144259199500084,12.4872226715088,20.2299995422363,-0.0369667001068592,2.99532055854797,-0.0696160346269608,5.28382921218872,4.0,0.0,52.0200004577637
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InChI%3D1S%2FC6H3Br3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,0.0,5.11154460906982,0.114106245338917,140.548736572266,20.2299995422363,-0.0149421878159046,9.4937973022461,-0.0450074598193169,27.2901191711426,1.75,154.064392089844,79.0400009155273
InChI%3D1S%2FC13H10O%2Fc14-13%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,0.0,11.7705345153809,0.12397638708353,14.7744693756104,17.0699996948242,-0.0403015948832035,7.68175077438354,-0.018432579934597,15.3320922851562,2.75,15.3283681869507,443.010009765625
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InChI%3D1S%2FC8H18S%2Fc1-7%282%2C3%299-8%284%2C5%296%2Fh1-6H3,0.0,0.0,0.0244091507047415,15.1277532577515,25.2999992370605,-0.00873476453125477,8.22474479675293,-0.00707833096385002,11.3395700454712,8.0,9.0,604.010009765625
InChI%3D1S%2FC10H11NO4%2Fc1-14-9%2812%296-3-4-7%288%2811%295-6%2910%2813%2915-2%2Fh3-5H%2C11H2%2C1-2H3,0.0,8.09800910949707,0.57926207780838,18.4578647613525,78.620002746582,-0.393903344869614,8.4423942565918,0.214499562978745,17.1587371826172,3.22560000419617,22.0960388183594,466.049987792969
InChI%3D1S%2FC6H12O2%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H%2C7%2C8%29,0.0,1.80720400810242,0.191857397556305,9.54893779754639,37.2999992370605,-0.0930832847952843,5.18388891220093,0.00166334968525916,7.66418409347534,7.19999980926514,4.66418409347534,305.019989013672
InChI%3D1S%2FC6H14O%2Fc1-4-6%283%2C7%295-2%2Fh7H%2C4-5H2%2C1-3H3,0.0,0.0,0.070335641503334,7.77446889877319,20.2299995422363,-0.0165177080780268,5.36142730712891,-0.0177779365330935,6.33209180831909,2.66666674613953,1.0,358.010009765625
InChI%3D1S%2FC6H14O%2Fc1-2-3-4-5-6-7%2Fh7H%2C2-6H2%2C1H3,0.0,0.0,0.0834003686904907,7.77446889877319,20.2299995422363,-0.0336307436227798,4.98274755477905,-0.00744553282856941,6.33209180831909,6.0,3.33209204673767,358.010009765625
InChI%3D1S%2FC4H8O2%2Fc1-3-6-4%282%295%2Fh3H2%2C1-2H3,0.0,0.5,0.27106586098671,7.54893827438354,26.2999992370605,-0.165058046579361,4.02360343933105,0.0493601150810719,5.99627590179443,5.33333349227905,2.33209204673767,139.020004272461
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InChI%3D1S%2FC10H14N2.H2O4S%2Fc1-12-7-3-5-10%2812%299-4-2-6-11-8-9%3B1-5%282%2C3%294%2Fh2%2C4%2C6%2C8%2C10H%2C3%2C5%2C7H2%2C1H3%3B%28H2%2C1%2C2%2C3%2C4%29,0.0,6.88320255279541,0.426204115152359,26.9456043243408,99.1100006103516,-0.297101676464081,9.9805326461792,0.0765573084354401,28.0565242767334,6.47933864593506,11.6923589706421,817.070007324219
InChI%3D1S%2FC8H7NO4%2Fc1-13-8%2810%296-2-4-7%285-3-6%299%2811%2912%2Fh2-5H%2C1H3,0.0,7.06555128097534,0.337454110383987,16.4578647613525,60.439998626709,-0.197711333632469,6.88960790634155,0.0887116268277168,15.2693929672241,3.0,14.8229207992554,244.050003051758
InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,0.0,3.49413561820984,0.0831926763057709,9.77446937561035,20.2299995422363,-0.0340108722448349,6.56009769439697,-0.00637883879244328,8.33209228515625,4.5,6.66418409347534,604.010009765625
InChI%3D1S%2FC12H24O%2Fc1-3-4-5-6-7-8-9-10-11-12%282%2913%2Fh3-11H2%2C1-2H3,0.0,2.17015647888184,0.121041655540466,13.7744693756104,17.0699996948242,-0.0234891343861818,9.27220916748047,-0.0351925380527973,12.3320922851562,12.0,9.33209228515625,1140.01000976562
InChI%3D1S%2FC11H16O%2Fc1-4-11%282%2C3%299-5-7-10%2812%298-6-9%2Fh5-8%2C12H%2C4H2%2C1-3H3,0.0,6.01988220214844,0.0558780655264854,12.7744693756104,20.2299995422363,-0.0179907437413931,7.96372127532959,-0.0117741152644157,12.3320922851562,2.49307489395142,10.3320922851562,652.010009765625
InChI%3D1S%2FC9H9Cl%2Fc1-2-8-4-3-5-9%286-8%297-10%2Fh2-6H%2C1%2C7H2,1.0,7.41257619857788,0.0492447651922703,17.7127532958984,0.0,-0.0244551934301853,6.43485832214355,-0.000940461060963571,11.9517374038696,2.28571438789368,10.9034748077393,271.010009765625
InChI%3D1S%2FC7H3I2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,0.0,6.60385465621948,0.161750257015228,233.41178894043,44.0200004577637,-0.0373349040746689,9.6200532913208,-0.0306542292237282,30.6301174163818,1.9753086566925,158.566802978516,86.0400009155273
InChI%3D1S%2FC7H5F4N%2Fc8-6-2-1-4%2812%293-5%286%297%289%2C10%2911%2Fh1-3H%2C12H2,0.0,5.85380077362061,0.348640501499176,18.3681640625,26.0200004577637,-0.179146513342857,5.82125902175903,0.0890256240963936,14.4933252334595,2.49307489395142,21.9109992980957,157.050003051758
InChI%3D1S%2FC10H12N2O5%2Fc1-3-6%282%298-4-7%2811%2814%2915%295-9%2810%288%2913%2912%2816%2917%2Fh4-6%2C13H%2C3H2%2C1-2H3,0.0,7.58543252944946,0.182835400104523,21.592321395874,88.5100021362305,0.00676719145849347,14.8610677719116,-0.0217955131083727,19.8783264160156,3.48444437980652,31.2266788482666,569.070007324219
InChI%3D1S%2FC10H12N2.ClH%2Fc1-2-4-9%285-3-1%298-10-11-6-7-12-10%3B%2Fh1-5H%2C6-8H2%2C%28H%2C11%2C12%29%3B1H,0.0,7.00166988372803,0.149913445115089,21.4327297210693,24.3899993896484,-0.0812104940414429,8.18002986907959,-0.00811877008527517,13.664740562439,3.32409977912903,9.66474056243896,520.030029296875
InChI%3D1S%2FC2H8N2%2Fc3-1-2-4%2Fh1-4H2,0.0,0.0,0.0673389583826065,4.71997594833374,52.0400009155273,-0.0168347395956516,2.56891417503357,-0.0336694791913033,3.33237051963806,4.0,0.0,109.019996643066
InChI%3D1S%2FC15H12Cl4O2%2Fc1-15%282%2C7-3-9%2816%2913%2820%2910%2817%294-7%298-5-11%2818%2914%2821%2912%2819%296-8%2Fh3-6%2C20-21H%2C1-2H3,0.0,11.9187173843384,0.24576410651207,53.3999519348145,40.4599990844727,-0.0381821095943451,14.2394018173218,-0.145644918084145,30.471134185791,3.34710741043091,61.7035903930664,736.059997558594
InChI%3D1S%2FC4H3BrS%2Fc5-4-1-2-6-3-4%2Fh1-3H,0.0,2.38110160827637,0.0575945116579533,55.3858451843262,28.2399997711182,-0.0193895921111107,5.88737630844116,-0.0199024472385645,14.9922456741333,0.979591846466064,0.0,139.020004272461
InChI%3D1S%2FC8H6ClN%2Fc1-6-3-2-4-8%289%297%286%295-10%2Fh2-4H%2C1H3,0.0,6.4474196434021,0.125796630978584,18.0727424621582,23.7900009155273,-0.0284726526588202,6.31315803527832,-0.0203841160982847,12.1179227828979,1.75,14.8443031311035,166.020004272461
InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,1.0,1.0,0.0976628810167313,28.1382598876953,0.0,-0.0319355763494968,4.47903060913086,-0.0436616763472557,9.85521221160889,4.0,0.0,5.03000020980835
InChI%3D1S%2FC11H16N2O2%2Fc1-8-7-9%2815-11%2814%2912-2%295-6-10%288%2913%283%294%2Fh5-7H%2C1-4H3%2C%28H%2C12%2C14%29,0.0,6.4474196434021,0.361402928829193,17.268913269043,45.060001373291,-0.313795208930969,9.4819402694702,0.216979131102562,16.8272018432617,3.81096410751343,18.8269233703613,751.039978027344
InChI%3D1S%2FC9H11Cl3NO3PS%2Fc1-3-14-17%2818%2C15-4-2%2916-9-7%2811%295-6%2810%298%2812%2913-9%2Fh5H%2C3-4H2%2C1-2H3,0.0,3.48040437698364,0.571382164955139,55.5998229980469,82.4800033569336,-0.443670034408569,13.6315879821777,0.329808801412582,38.3745613098145,4.56599283218384,60.8240852355957,535.090026855469
InChI%3D1S%2FC9H11NO%2Fc1-2-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,0.0,8.42163562774658,0.137390077114105,12.1344566345215,43.0900001525879,-0.0364430397748947,6.50210618972778,-0.0264582820236683,11.4982776641846,2.5,8.8303689956665,374.019989013672
InChI%3D1S%2FC4H10O%2Fc1-4%282%293-5%2Fh4-5H%2C3H2%2C1-2H3,0.0,1.0,0.0831938609480858,5.77446889877319,20.2299995422363,-0.0340047217905521,3.73167061805725,-0.00635155150666833,4.33209180831909,4.0,0.0,176.009994506836
InChI%3D1S%2FC8H18S2%2Fc1-3-5-9-7-8-10-6-4-2%2Fh3-8H2%2C1-2H3,0.0,0.0,0.0553007423877716,22.2555065155029,50.5999984741211,-0.0291747413575649,8.69213008880615,-0.0144477123394608,15.6791410446167,9.14285755157471,9.33957004547119,639.02001953125
InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,0.0,0.0,0.0791397169232368,6.35998821258545,12.8900003433228,-0.0437007546424866,3.33396482467651,0.000813454913441092,6.33237028121948,1.33333337306976,0.0,91.0100021362305
InChI%3D1S%2FC5H13N%2Fc1-2-3-4-5-6%2Fh2-6H2%2C1H3,0.0,0.0,0.0296331718564034,6.35998821258545,26.0200004577637,-0.0120891109108925,4.40577745437622,-0.00252518872730434,5.16618537902832,5.33333349227905,2.16618514060974,294.010009765625
InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,0.0,2.0,0.149364098906517,29.1382598876953,0.0,-0.0248940158635378,5.39324426651001,-0.0746820494532585,10.8552122116089,3.0,8.71275329589844,70.0299987792969
InChI%3D1S%2FC9H12O%2Fc1-2-3-8-4-6-9%2810%297-5-8%2Fh4-7%2C10H%2C2-3H2%2C1H3,0.0,7.00378656387329,0.0561559088528156,10.7744693756104,20.2299995422363,-0.0182655863463879,6.17082834243774,-0.011628333479166,10.3320922851562,2.65088748931885,6.33209180831909,394.010009765625
InChI%3D1S%2FC8H6BrNO5%2Fc1-15-8-6%2810%2813%2914%294%283-11%292-5%289%297%288%2912%2Fh2-3%2C12H%2C1H3,1.0,5.08567523956299,0.44661208987236,62.4904251098633,80.6699981689453,-0.121785074472427,9.14608192443848,-0.0694768130779266,23.2541599273682,2.57142853736877,50.1406707763672,231.070007324219
InChI%3D1S%2FC7H3Cl2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,0.0,6.60385465621948,0.219699308276176,27.559965133667,44.0200004577637,-0.0362809859216213,6.81691455841064,-0.0604977905750275,15.4017524719238,1.9753086566925,25.1841659545898,86.0400009155273
InChI%3D1S%2FC9H9Cl2NO%2Fc1-2-9%2813%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C2H2%2C1H3%2C%28H%2C12%2C13%29,0.0,7.57937431335449,0.186987280845642,29.559965133667,32.5900001525879,-0.0831747055053711,8.60137176513672,-0.00109663745388389,17.5679378509521,3.32409977912903,18.1761169433594,328.040008544922
InChI%3D1S%2FC7H16O%2Fc1-2-3-4-5-6-7-8%2Fh8H%2C2-7H2%2C1H3,0.0,0.0,0.0834003686904907,8.77446937561035,20.2299995422363,-0.0336307436227798,5.68985414505005,-0.00744553282856941,7.33209180831909,7.19999980926514,4.33209180831909,473.010009765625
InChI%3D1S%2FC11H8O2%2Fc1-7-6-10%2812%298-4-2-3-5-9%288%2911%287%2913%2Fh2-6H%2C1H3,1.0,10.5838384628296,0.247973918914795,14.5489377975464,34.1399993896484,-0.0791632160544395,7.20324802398682,-0.00159189652185887,14.6641836166382,1.64609050750732,17.3246440887451,328.019989013672
InChI%3D1S%2FC6H4Cl2%2Fc7-5-2-1-3-6%288%294-5%2Fh1-4H,0.0,5.11154460906982,0.0518310517072678,23.4255065917969,0.0,-0.0133705800399184,5.57718801498413,-0.00369076454080641,11.9034748077393,1.79999995231628,14.6162281036377,88.0199966430664
InChI%3D1S%2FC11H25N%2Fc1-2-3-4-5-6-7-8-9-10-11-12%2Fh2-12H2%2C1H3,0.0,0.0,0.0296331718564034,12.3599882125854,26.0200004577637,-0.0120891109108925,8.64841842651367,-0.00252518872730434,11.1661853790283,11.1111106872559,8.16618537902832,1164.01000976562
InChI%3D1S%2FC7H4ClFO%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-4H,1.0,6.4474196434021,0.23455548286438,19.9892673492432,17.0699996948242,-0.0614552386105061,5.72950744628906,0.0141267096623778,12.8656148910522,1.75,18.9057903289795,106.029998779297
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InChI%3D1S%2FC13H11NO3%2Fc14-9-6-7-11%2812%2815%298-9%2913%2816%2917-10-4-2-1-3-5-10%2Fh1-8%2C15H%2C14H2,0.0,12.2879676818848,0.325040847063065,19.6833953857422,72.5500030517578,-0.166677996516228,8.95986270904541,0.0722829103469849,19.4945526123047,3.72889423370361,23.9253253936768,569.039978027344
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InChI%3D1S%2FC10H18%2Fc1-3-5-7-9-10-8-6-4-2%2Fh3-4H%2C1-2%2C5-10H2,2.0,0.0,0.0027289274148643,10.0,0.0,-0.000875590892974287,6.81155490875244,-0.000432746193837374,9.0,9.14285755157471,6.0,639.0
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InChI%3D1S%2FC7H4Cl4%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3%2C7H,0.0,5.3686580657959,0.148241385817528,41.8510131835938,0.0,-0.061004500836134,8.34497451782227,0.0393156111240387,18.8069496154785,1.9753086566925,62.2741928100586,115.040000915527
InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,0.0,0.0,0.500825941562653,23.5311241149902,99.7900009155273,-0.35731640458107,9.33009624481201,0.0755857601761818,18.8864231109619,5.48096895217896,22.164493560791,494.070007324219
InChI%3D1S%2FC12H8BrNO%2Fc13-11-5-3-9%284-6-11%2912%2815%2910-2-1-7-14-8-10%2Fh1-8H,0.0,12.6136083602905,0.220968261361122,59.3925476074219,17.0699996948242,-0.0819059908390045,9.43822479248047,-0.0102900052443147,22.317138671875,2.98224854469299,22.3686027526855,366.029998779297
InChI%3D1S%2FC10H16O%2Fc1-9%282%297-4-5-10%289%2C3%298%2811%296-7%2Fh7H%2C4-6H2%2C1-3H3,0.0,3.96540641784668,0.118140250444412,11.7744693756104,17.0699996948242,-0.0253007356077433,7.6069188117981,-0.0258152820169926,12.3320922851562,0.665972948074341,3.99627590179443,674.010009765625
InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,0.0,3.04182171821594,0.0153829231858253,7.35998821258545,26.0200004577637,-0.00502963690087199,3.96410155296326,-0.00247410940937698,7.16618537902832,1.5,1.16618525981903,154.009994506836