Canonical SMILES,Experimental,Prediction,p-inactive,p-active,Max Simimilarity,Nr. Neighbors
OCC(COc1ccc(cc1)C(c1ccc(cc1)OCC(CO)O)(C)C)O,,0,0.8357745057685371,0.07063145921462279,0.9064059649831598,12
N#N=NCC(C(C(C(C(=O)O)O)O)O)O,,1,0.30791275016878467,0.6194812324704125,0.9273939826391971,3
CC(=O)Nc1ccc(cc1)Oc1ccc(cc1)[N+](=O)[O-],,1,0.0,0.8788437437461564,0.8788437437461564,7
Oc1ccc2c(c1N=Nc1ccccc1)cccc2,,1,0.39218734572063585,0.6078126542793639,0.9999999999999998,5
CN(Nc1scc(n1)c1ccc(o1)[N+](=O)[O-])C,,1,0.0,0.8009735769111797,0.8009735769111797,3
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1C)[N+](=O)[O-])N,,1,0.18187597555708174,0.6718814722397133,0.8537574477967952,19
OC[C@H]1O[C@H](C[C@H]1O)n1cc(CO)c(=O)[nH]c1=O,,0,0.7115010947574889,0.23088207301451036,0.9423831677719993,4
Nc1ccc(c(c1)S(=O)(=O)O)c1ccc(cc1S(=O)(=O)O)N,,0,0.8056069452303444,0.0,0.8056069452303444,7
[O-][N+](=O)c1ccc2c(c1)n(C)c1c2cccc1,,1,0.0,0.9509946936950803,0.9509946936950804,27
COc1c2OCOc2cc2c1nc1occc1c2OC,,1,0.13039697285847082,0.7596063770496999,0.8900033499081708,6
O=C(c1cnccc1C(F)(F)F)NCC(=O)N,,0,0.9569149506936093,0.0,0.9569149506936094,3
[O-][N+](=Nc1ccccc1)c1ccccc1,,1,0.10070573474378654,0.8992942652562134,0.9999999999999999,9
O=C(Nc1cc(Cl)c(c(c1)Cl)Cl)CCC(=O)O,,0,0.946287259921104,0.0,0.946287259921104,3
[O-][N+](=O)c1ccc2c(c1)cn[nH]2,,1,0.0,0.9706405698901589,0.9706405698901589,4
CC(=C)C,,0,0.6552817891351679,0.2602281413395221,0.9155099304746899,7
CC(S(=O)(=O)C)c1ccc(nc1)C(F)(F)F,,0,0.9518503958993758,0.0,0.9518503958993758,2
O/N=C(/c1ccc(c(c1)O)O)\N,,1,0.0,0.9459319162674532,0.9459319162674532,10
CCC(=O)N(c1ccc2c(c1)cccc2)O,,1,0.19773459725431008,0.6847843331912045,0.8825189304455147,4
Clc1cnn(c(=O)c1Cl)S(=O)(=O)c1ccccc1,,0,0.9460646488466068,0.0,0.9460646488466068,2
CNCCO,,0,0.7702310883393331,0.1936690326043812,0.9639001209437142,5
CCN(S(=O)(=O)c1ccc(cc1)NC(=O)C)CC,,,,,0.7105790492080237,1
Oc1cc2ccc3c4c2c(n1)ccc4ccc3,,1,0.08545324587784887,0.7567551888609562,0.842208434738805,50
Nc1nc2c(n1C)cc1c(n2)nccc1,,1,0.2046997154898063,0.7740393901445524,0.9787391056343587,5
C[C@H](CBr)O,,1,0.31235353236329144,0.634288164731148,0.9466416970944395,3
C[C@H](CN(C[C@H](O)C)N=O)O,,0,0.4340438150221557,0.42696898038389636,0.861012795406052,20
Cn1c(N)nc2c1cc1ncccc1n2,,1,0.24231237186000537,0.7139286818163497,0.9562410536763551,4
N1CCNCC1,,0,0.9656839328166044,0.0,0.9656839328166044,3
CCS(=O)(=O)C(CC(CC(=O)O)CC(=O)O)C,,0,0.9256393406653729,0.0,0.9256393406653728,3
CCCCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCCC,,1,0.0,0.954557985799997,0.954557985799997,2
OC(COc1ccc(cc1)NC(=O)C)CNC(C)C,,0,0.9469434247928648,0.05305657520713518,1.0,18
Cc1ccc(c(c1)O)NS(=O)(=O)N(C)C,,,,,0.8398001851106109,1
O=NN1C[C@H](C)N([C@@H](C1)C)N=O,,1,0.0,0.9809984083442869,0.9809984083442869,2
Cc1cnc2c(n1)ccc1c2nc(n1C)N,,1,0.0,0.9435643123123743,0.9435643123123744,10
OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F,,0,0.6250909869169107,0.2841111442281705,0.9092021311450811,6
O=NN1CCCC[C@H]1C,,1,0.33006999598744186,0.6128270016949882,0.94289699768243,73
COc1cc2C(=O)CCc2c2c1c1ccccc1cc2,,1,0.3121771773829793,0.6479212103752123,0.9600983877581916,3
CC(CCCCCCOC(=O)CCCCC(=O)OCCCCCCC(C)C)C,,0,0.9770397044240395,0.0,0.9770397044240394,9
O=C(c1ccc(cc1)N)OCCCOC(=O)c1ccc(cc1)N,,0,0.6776782916485168,0.15598870682614088,0.8336669984746577,5
CC(=O)[C@H](C(=O)Nc1ccccc1)N=Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N=N[C@@H](C(=O)Nc1ccccc1)C(=O)C,,1,0.4815209095189057,0.49764812020693594,0.9791690297258416,59
OC(=O)c1cccc(c1N)O,,0,0.5805795086925962,0.3438502467235841,0.9244297554161802,59
CN1CN(C)CSC1=S,,0,0.7725804369459166,0.0,0.7725804369459166,2
O=C1c2c(N)ccc(c2C(=O)c2c1c(N)ccc2N)N,,1,0.0,0.8070954793674959,0.8070954793674959,3
CC(N/C(=N\C(C)C)/OCc1ccc(cc1)[N+](=O)[O-])C,,,,,,0
COc1ccc(cc1)C1OC1C,,1,0.07900179662662103,0.7807877183765791,0.8597895150032002,21
N[C@H](c1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@H]1SC([C@@H]2C(=O)O)(C)C.O.O.O,,0,1.0,0.0,1.0,3
CCN(c1ccc(cc1)N=Nc1ccc(cc1)[N+](=O)[O-])CC,,1,0.0,0.9999999999999999,0.9999999999999999,3
COc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,,1,0.0,0.966492269227076,0.966492269227076,2
[O-][N+](=O)c1ccc2c(c1)c1ccccc1o2,,1,0.0,0.9586015211635798,0.9586015211635797,3
CCc1oc2c(n1)C(=O)CC(C2)CC(S(=O)(=O)CC)C,,,,,0.7411025726158237,1
CCNc1cccc(c1)O,,0,0.6127840095058181,0.3152325661649434,0.9280165756707616,27
Nc1ccc2c(c1)oc1c2cccc1,,1,0.0,0.9567232217288651,0.956723221728865,25
CC(C=O)CC,,0,0.7147872856079774,0.28521271439202284,1.0000000000000002,7
C1CC23C(C1)(O3)C=CC=C2,,0,0.764608684593551,0.0,0.7646086845935511,9
Clc1ccc(cc1)c1nc2n(c1[N+](=O)[O-])CCS2,,1,0.0,0.9309084974528335,0.9309084974528334,8
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-],,1,0.3279964629194105,0.6710338829803132,0.9990303458997236,3
CCCCCCCCC1OC1CCCCCCCC(=O)OCC(CCCC)CC,,0,1.0,0.0,1.0,4
COCCOC,,0,0.5824286530952183,0.251741011668496,0.8341696647637142,56
n1ccc(cc1)c1ccncc1,,1,0.22439705410639219,0.5754687313681985,0.7998657854745908,7
Cc1ccc2c(c1)ccc1c2c2c([nH]1)ccc1c2cccc1,,1,0.30364146065477865,0.6061138185479449,0.9097552792027235,3
OC[C@H]1O[C@@H](O[C@@]23CC[C@@H]4[C@@](C2)(CC3=C)CC[C@H]2[C@@]4(C)CCC[C@@]2(C)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O,,0,0.8716513134321008,0.11263138276076702,0.9842826961928678,9
CCCC[C@H](COP(OC[C@@H](CCCC)CC)OC[C@@H](CCCC)CC)CC,,0,0.9227142538327149,0.0,0.9227142538327149,2
c1ccc(cc1)c1ccc(cc1)CC1CO1,,1,0.0,1.0000000000000002,1.0000000000000002,6
CCCCSCCC(C(=O)O)N,,0,1.0,0.0,1.0,2
Cc1cccc2c1-c1cc3ccccc3cc1C1C2O1,,1,0.0,0.9752358726422417,0.9752358726422417,23
c1ccc2c(c1)ccc1-c3c4c(-c21)cccc4ccc3,,1,0.12823548296135712,0.8606294154933055,0.9888648984546626,15
ClCCN(c1ccc(c2c1oc(c2)[N+](=O)[O-])OC)CCCl,,1,0.0,0.9905385268295671,0.9905385268295671,2
O=C1c2ccccc2C(=O)c2c1ccc(c2N)N,,1,0.0,0.8807473023082775,0.8807473023082775,16
[O-][N+](=O)c1c(Cl)c(Cl)c2c(c1Cl)Oc1c(O2)c(Cl)c(cc1)Cl,,0,0.5011359514133852,0.47144725142741645,0.9725832028408017,2
CCn1c(N)nc2c1ccc1c2ncc(n1)C,,1,0.0,0.977632022560485,0.977632022560485,2
COC(=O)c1ccccc1,,0,0.5282462220285782,0.37118454177169286,0.8994307638002711,19
BrCCCCCCCC(=O)O,,0,0.8078560818352027,0.05179816430019104,0.8596542461353939,18
Nc1cccc(c1)O,,0,0.9140081161348573,0.0,0.9140081161348573,3
CCCCBr,,0,0.47680908813640177,0.46458437308010975,0.9413934612165115,2
CCCCCCCCCCCCCCCCCC(=O)NCCCC[C@@H](C(=O)O)NC(=O)CC[C@H](C(=O)N)NC(=O)[C@@H](NC(=O)[C@H](O[C@@H]1[C@H](NC(=O)C)[C@H](O)O[C@@H]([C@H]1O)CO)C)C,,1,0.11890757643640783,0.8751811453371834,0.9940887217735911,9
C[C@@H]1CCC(=C(C)C)C(=O)C1,,0,0.8851889360239658,0.05779989144420666,0.9429888274681724,20
N#C/C=C\C#N,,0,1.0,0.0,1.0,2
[O-][N+](=O)c1ccc2c(c1)Oc1c(O2)cccc1,,1,0.0,0.8375072797013087,0.8375072797013087,12
[O-][N+](=O)c1cc2cccc3c2c2c1cccc2cc3,,1,0.0,0.9632813395381029,0.9632813395381029,4
COc1cc(/C=C/C(=O)O)ccc1O,,0,0.5925834346534412,0.2742883369642578,0.866871771617699,3
CCCCN1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1,,1,0.0,1.0,1.0,4
Cc1cccnc1,,0,0.9271470630098358,0.0,0.9271470630098358,3
O[C@@H]1C=Cc2c([C@H]1O)cc1c3c2-c2ccccc2-c3cc2c1cccc2,,1,0.0,1.0000000000000002,1.0000000000000002,8
Cc1ccc(cc1)C(N)C,,1,0.39595147841128564,0.45085490588792243,0.8468063842992081,28
O=CC(=O)C,,1,0.4588655486430462,0.46493597499003053,0.9238015236330767,2
CN(c1ccc2c(c1C)nc(c(n2)C)C)C,,1,0.0,0.8062846796586133,0.8062846796586132,5
CS(=O)(=O)N1C2C1c1ccccc1-c1c2cccc1,,1,0.0,0.7544422308561533,0.7544422308561533,2
C=C[C@@](OC(=O)c1ccccc1N)(CCC=C(C)C)C,,,,,,0
N#CC(O)(C)C,,1,0.4515905655336606,0.45235614483255226,0.903946710366213,2
CNC(=O)CSP(=S)(OC)OC,,0,0.6192429477559183,0.2647566136166493,0.8839995613725675,10
Nc1ccc2c(n1)[nH]c1c2cccc1,,1,0.0,0.9108948661971098,0.9108948661971098,2
OCC1(C)C=C2C(=C(C)C3(C(C2=O)(C)O)CC3)C1O,,1,0.0,0.9999999999999999,0.9999999999999998,3
CC(C[C@H](N)C)C,,0,0.9580620749378144,0.0,0.9580620749378144,3
C=CC(=O)OCCN(C)C,,0,0.6221098322448612,0.2593444029460696,0.8814542351909307,17
O=NN(C[C@]1(O)OC[C@H]([C@H]([C@H]1O)O)O)CC(=O)O,,0,0.9613730624134296,0.0,0.9613730624134296,3
CN(CCNC(=O)c1cccc2c1cc1ccccc1n2)C,,1,0.0,0.9712221563156813,0.9712221563156813,8
OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O)O)O,,0,0.7902441739877154,0.20510930123462814,0.9953534752223435,19
Fc1ccc2-c3c(C(c2c1)C)cc(cc3)F,,,,,,0
Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1O)O,,1,0.16601270051431907,0.8008839672200518,0.966896667734371,6
OC[C@H]1O[C@H](C[C@H]1O)n1cc(C=O)c(=O)[nH]c1=O,,0,0.9518823359953822,0.0,0.9518823359953821,3
Oc1cc(O)c2c(c1)[o+]c(c(c2)O)c1cc(O)c(c(c1)O)O.Cl,,1,0.3599182337255755,0.6400817662744246,1.0,20
c1ccc2c(c1)cnnc2,,0,0.9409486807520202,0.0,0.9409486807520202,2
CCCC[C@H](CNC[C@@H](CCCC)CC)CC,,0,0.824494597480288,0.0710965283610611,0.895591125841349,50
OS(=O)(=O)c1cc(ccc1/C=C/c1ccc(cc1S(=O)(=O)O)Nc1nc(Nc2ccccc2)nc(n1)N1CCOCC1)Nc1nc(Nc2ccccc2)nc(n1)N1CCOCC1.[Na+].[Na+],,0,0.5260339683183753,0.4739660316816247,1.0000000000000002,89
CN(c1ccc(cc1)/N=N/c1cccnc1)C,,1,0.17050252638314237,0.7337653763006862,0.9042679026838285,26
O=NN(c1ncn(c1C(=O)NC)C)C,,1,0.43617692415663945,0.5248090011605488,0.9609859253171883,4
ClCCN(c1ccc2c(c1)ccc1c2cc(o1)[N+](=O)[O-])CCCl,,1,0.0,0.8810424910529493,0.8810424910529492,4
CC[C@]1(OCCc2c1[nH]c1c2cccc1CC)CC(=O)O,,0,0.6709792680403054,0.3290207319596944,0.9999999999999999,6
Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(=O)O)(F)F,,,,,0.8101582260951403,1
C#C[C@]1(O)CC[C@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O,,0,0.9999999999999999,0.0,0.9999999999999998,6
CC(=O)Nc1scc(n1)/C=C\c1ccc(o1)[N+](=O)[O-],,1,0.0,0.9149841463617175,0.9149841463617174,8
O=C(N(C)C)Nc1ccc(cc1)C(C)C,,0,0.8370957249502713,0.0,0.8370957249502713,2
CCOC(=O)C(=NNc1ccc(cc1OC)c1ccc(c(c1)OC)NN=C(C(=O)OCC)C(=O)OCC)C(=O)OCC,,0,0.9681528772739798,0.0,0.9681528772739798,2
CCS(=O)CCSP(=O)(OC)OC,,1,0.4815691518269824,0.5184308481730175,1.0,2
O=C1c2cc(ccc2-c2c1cc(cc2)[N+](=O)[O-])[N+](=O)[O-],,1,0.0,0.8980108093396528,0.8980108093396528,21
CCOc1ccccc1OCC1CNCCO1,,,,,0.9999999999999998,1
c1cc2ccc3c4c2c(c1)ccc4cnc3,,1,0.10704305072243292,0.7736594295877722,0.8807024803102053,50
FC(c1cccc(c1)CN1C2C1c1ccccc1-c1c2cccc1)(F)F,,1,0.0,0.7835941828785281,0.7835941828785281,4
[O-][n+]1cnc2c(c1N)[nH]cn2,,1,0.31365147558711015,0.671487813025698,0.9851392886128082,15
OC(=O)Cn1c(C)ncc1[N+](=O)[O-],,,,,0.8694624934114504,1
ONc1ccc(cc1C(C)(C)C)c1ccccc1,,1,0.0,0.8806535168491015,0.8806535168491015,2
OCc1c(OC)cc2c(c1OC)C(=O)c1c(C2=O)cccc1,,1,0.0924493417928739,0.8071719602930757,0.8996213020859495,10
NC(=O)CNC(=O)/C=N#N,,1,0.25335685610992453,0.7395952901424153,0.9929521462523399,15
[O-][N+](=O)c1c(C)cc(c2c1nsn2)C,,1,0.0,0.7789373596517923,0.7789373596517923,3
OC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F,,0,0.9382861850374602,0.0,0.9382861850374602,2
CCOC(=O)C(=C)C#N,,0,0.5349430212435182,0.35011217119404614,0.8850551924375644,35
[O-][N+](=O)c1cccc2c1nsc2C(C(=O)OCC)C#N,,1,0.0,0.9801142122121655,0.9801142122121655,2
COc1cc2c3CCC(=O)c3cc(c2c2c1cccc2)C,,1,0.17476861411226374,0.7367347686290148,0.9115033827412785,109
CC(=O)N(c1ccc2-c3c(Cc2c1)cccc3)O,,1,0.2464696423216118,0.4988111350234335,0.7452807773450452,3
CN(c1ccc(cc1)/N=N/c1ccc(cc1)N(C)C)C,,1,0.2599153916673121,0.7400846083326876,0.9999999999999998,24
CO/C(=C\C(=O)O)/C(=O)C(=C)C,,,,,,0
CC(=O)Oc1ccc(cc1)C(c1ccccn1)c1ccc(cc1)OC(=O)C,,0,0.7089085708447862,0.1343635608536232,0.8432721316984094,19
OC(=O)c1ccccc1Cl,,0,0.7174796346051486,0.1962989429407214,0.9137785775458698,57
ICCc1ccccc1,,1,0.2821709014679833,0.5439105670305404,0.8260814684985237,3
ON(c1ccc(cc1)Cl)C(=O)C,,0,0.6829782286399325,0.24827921349356596,0.9312574421334985,7
CCCCc1ccc(cc1)/N=C/c1ccc(cc1)OC,,1,0.0,1.0,1.0,2
COC(C1Cc2cc3cc(OC4CC(OC5CC(O)C(C(O5)C)OC)C(C(O4)C)OC(=O)C)c(c(c3c(c2C(=O)C1OC1CC(OC2CC(OC3OC(C)C(C(C3)(C)O)OC(=O)C)C(C(O2)C)O)C(C(O1)C)O)O)O)C)C(=O)C(C(O)C)O,,0,0.6400915036539296,0.321668149802643,0.9617596534565727,24
COP(=S)(Oc1c(Cl)cc(cc1Cl)C)OC,,0,0.8964408961836675,0.0,0.8964408961836675,4
Cc1cc(O)c2c(c1)C(=O)[C@]13C(=C(O)[C@H]4[C@H]([C@@H]3[C@H]3[C@@H]([C@@H]1C(=C1[C@@]43C(=O)c3c(C1=O)c(O)cc(c3)C)O)O)O)C2=O,,0,0.9972218452796483,0.0,0.9972218452796483,2
ONc1ccc(cc1)C(=O)C,,1,0.41090761836275774,0.4171025458317787,0.8280101641945363,6
c1ccc(cc1)CN1CCN=N1,,1,0.0,0.735279498694001,0.735279498694001,2
O(Cc1ccccc1)CC1OC1,,1,0.0,0.9999999999999999,0.9999999999999999,2
CCN(c1ccc2c(c1)oc(=O)cc2C(F)(F)F)CC,,,,,,0
Nc1ccc(cc1)S(=O)(=O)O,,0,0.8575585982995575,0.09523519757434475,0.9527937958739022,19
ClC(=C1OC(=O)C(=C1)Cl)Cl,,1,0.43344484481125206,0.4808223552646432,0.9142672000758951,6
CC(CC(=O)CC(C)C)C,,0,0.7025244053986259,0.18659005248510604,0.889114457883732,20
OCCNc1ccc(cc1[N+](=O)[O-])N,,0,0.5138388295559747,0.28045777820986095,0.7942966077658358,3
Brc1ccc(cc1)C(=O)/C=C/c1ccccc1,,0,0.7161537990491296,0.2477160354504986,0.9638698344996282,11
S1CCSCC1,,0,0.4800796234940504,0.37141968486693905,0.8514993083609894,18
OS(=O)(=O)Oc1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3,,1,0.27800928406917136,0.7133221419024213,0.9913314259715925,11
CCCN(CCC)CCC,,0,0.7353156366995103,0.12750728016325683,0.862822916862767,54
Nc1ccc(cc1)/C=C/c1ccc(cc1)C(C)(C)C,,1,0.0,0.8247734758136546,0.8247734758136546,8
COC(=O)[C@@H]1c2cc3c(c(c2[C@H](C[C@]1(O)CC)O[C@@H]1O[C@@H](C)[C@H]([C@H](C1)N(C)C)O[C@H]1C[C@H](O)[C@@H]([C@@H](O1)C)O[C@@H]1O[C@@H](C)C(=O)C=C1N)O)C(=O)c1c(C3=O)c(O)ccc1O,,1,0.41343783875756496,0.5819385446833031,0.9953763834408681,31
OCC(N[C@@H]1C[C@](O)(CO)[C@@H]([C@H]([C@@H]1O)O)O)CO,,0,0.5724170659250947,0.3301876548831361,0.9026047208082306,19
Cl[C@@H](c1ccccc1)C(=O)NCc1ccccc1,,0,0.6129560409406003,0.38704395905939976,0.9999999999999999,3
BrCC(c1ccccc1)Br,,0,0.7178879330613791,0.282112066938621,1.0,8
CC(=CCc1ccc(c2c1oc1cc3OC4C(c3c(c1c2=O)O)(O)C=CO4)O)C,,1,0.0,1.0,1.0,6
C#C[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12)OC(=O)C,,0,0.9783133245026026,0.0,0.9783133245026026,9
C1CCCO1,,0,0.7267601412759254,0.23654518721340215,0.9633053284893276,4
[O-][N+](=O)c1nccn1C,,1,0.0,0.9855067473715193,0.9855067473715193,2
BrCCOC(=O)C=C,,1,0.4461294771868735,0.47535114984060395,0.9214806270274775,14
OC1c2ccccc2Oc2c1cccc2,,1,0.312196988238915,0.6066105575014881,0.9188075457404031,27
CN(CCO[C@](c1ccccn1)(c1ccccc1)C)C,,0,0.9999999999999998,0.0,0.9999999999999999,6
BrCC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)[N+](=O)[O-],,1,0.0,0.8256088489540432,0.8256088489540432,3
CC(=O)Nc1ccc(c2c1c(O)c(N=Nc1ccc(c3c1cc(cc3)S(=O)(=O)O)N=Nc1ccc(cc1)S(=O)(=O)O)c(c2)S(=O)(=O)O)S(=O)(=O)O,,0,0.7604344356292916,0.23956556437070836,1.0,4
C1Cc2ccc3c4c2c(C1)cc1c4c2c(c3)CCCc2cc1,,1,0.0,0.9289885075945422,0.9289885075945423,2
OC(=O)C([C@@](C([C@](C(Cl)(F)F)(Cl)F)(F)F)(Cl)F)(F)F,,0,1.0,0.0,1.0,3
C[C@H]1CS(=O)(=O)CCN1/N=C/c1ccc(o1)[N+](=O)[O-],,,,,,0
O=C1CCc2c(O1)cccc2,,1,0.32179892584455516,0.555253321619481,0.8770522474640363,19
CCOP(=O)(SCCN(C(C)C)C(C)C)C,,,,,,0
CCOC(=O)C[n+]1csc2c1cccc2,,,,,,0
CCOC(=O)CNC(=O)CCCCSc1ncnc2c1nc[nH]2,,,,,0.9782136344058188,1
CO/N=C(/c1csc(n1)N)\C(=O)NC1C(=O)N2C1SCC(=C2C(=O)O)CSC(=O)c1ccco1,,0,1.0,0.0,1.0,2
CCCCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCCCCCCCC,,0,0.9544632447178508,0.0,0.9544632447178507,9
COC(=O)CCCCC(=O)OC,,0,0.7618791698932241,0.0,0.7618791698932241,4
COc1cc2OC3C(c2c2c1c1CCOC(=O)c1c(=O)o2)C=CO3,,1,0.2270793999419821,0.7729206000580178,0.9999999999999999,9
CC12OC1C1CCCCC1c1c2cccc1,,0,0.9299843851645121,0.0,0.9299843851645121,2
O=C/C(=C/c1ccccc1)/Br,,1,0.3574988813406059,0.4783630886391266,0.8358619699797325,7
CC(=O)O[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@H]([C@H]([C@H]2O)OC(=O)C)O)[C@@H](OC(=O)[C@@H]2CC[C@@H]3[C@H](C2)O[C@@]2([C@]43CO4)OC[C@H]([C@H](C2)OC(=O)/C=C/c2ccccc2)C)O[C@H]([C@H]1O)C,,0,0.7159310188024058,0.2840689811975942,1.0,21
CN(c1ccc(cc1)c1ccc(cc1)N(C)C)C,,1,0.12950824064674743,0.7011863583222424,0.8306945989689899,7
Nc1cc2cccc3-c4c(-c(c1)c23)cccc4,,1,0.0,0.9623811658719706,0.9623811658719706,4
[O-][n+]1ncc2c(c1)cccn2,,0,0.9863668448872599,0.0,0.9863668448872599,2
Clc1ccc(c(c1)C)O,,0,0.4684575603537015,0.45655605161144297,0.9250136119651444,2
COc1nc(NC(=O)NOS(=O)Nc2ccccc2C(=O)N(C)C)nc(c1)O,,0,0.8550308861145767,0.0,0.8550308861145767,19
[O-]/[N+](=N\c1ccc(c(c1)[N+](=O)[O-])C)/c1ccc(c(c1)[N+](=O)[O-])C,,0,0.8089063797260573,0.19109362027394283,1.0,5
NC[C@@H]1CC[C@H](CC1)C(=O)c1ccc(cc1)CCC(=O)O.Cl,,,,,0.9999999999999998,1
c1ccc(cc1)/C=C/c1ccccc1,,0,0.44870760036019597,0.3663327880744655,0.8150403884346615,22
Cc1c(C)cccc1N,,0,0.5592753611527831,0.37504750668710707,0.9343228678398903,5
CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,,1,0.33110894609875496,0.5403334219140237,0.8714423680127785,5
CCc1ccc(nc1)C,,0,0.6848380312368714,0.21962501012487037,0.9044630413617417,29
CC(=O)CC(O)(C)C,,0,0.6532654217132824,0.24556646095666457,0.898831882669947,39
[O-][N+](=O)c1cnc2c(c1)nc1n2cccc1,,1,0.0,0.80821357769571,0.80821357769571,6
[O-][N+](=O)c1cccc(c1C)/N=[N+](/c1cccc(c1C)[N+](=O)[O-])\[O-],,0,1.0000000000000002,0.0,1.0000000000000002,4
O1C(C1c1ccccc1)c1ccccc1,,1,0.0,0.9050332133265352,0.9050332133265352,2
O=C(OC(C)(C)C)/C=C/c1ccc(o1)[N+](=O)[O-],,1,0.0,0.8820551843142347,0.8820551843142346,6
CCC/C=C/C(=O)O[C@@H]1C(C)(C)C[C@@H]2[C@]1(O)C=C(C=O)[C@@]13[C@@]2(C1)C(=O)O[C@@H]3O,,0,0.5993663163420028,0.400633683657997,0.9999999999999998,51
OC[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)c1c(O)c2c(c(c1O)O)C(=O)c1c(C2=O)c(C)c(c(c1)O)C(=O)O,,1,0.0,0.9132808342221428,0.9132808342221428,2
[O-][N+](=O)c1cc2c(cc1N)[nH]c1c2cccc1,,1,0.0805809747056651,0.8604957389744872,0.9410767136801521,12
COC(C1=C(N2CC2)C(=O)C(=C(C1=O)N1CC1)C)COC(=O)N,,,,,1.0,1
O=Cc1ccccc1C,,0,0.47457912899609755,0.4583616550590752,0.9329407840551728,2
O=C(COC(=O)C)NCCCOc1cccc(c1)CN1CCCCC1.Cl,,0,0.7255723678757643,0.13698379963426588,0.8625561675100302,24
Nc1ccc(cc1)/C=C/c1cccc(c1)Cl,,1,0.0,0.9461959546377432,0.9461959546377432,2
CC[C@H](COC(=O)/C=C/c1ccc(cc1)/N=C/c1ccc(cc1)OC)C,,0,0.4135597054033165,0.4045099402086653,0.8180696456119818,4
ClCCCNC(=O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N,,1,0.28244128848765737,0.7117617933137571,0.9942030818014145,7
Oc1cccc2c1C(=O)c1cccc(c1C2=O)O,,1,0.04823377649043479,0.7820344820178827,0.8302682585083176,17
COc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C,,0,0.8260277965986595,0.0,0.8260277965986595,7
OC(=O)c1ccccc1,,0,1.0,0.0,1.0,3
Nc1scc(n1)c1scc(c1)[N+](=O)[O-],,1,0.0,0.9761629628541585,0.9761629628541585,2
ClCCOC(=O)Cc1c(C(=O)O)c2c(n1C)cccc2,,,,,0.8961690077484413,1
CCc1ccccc1O,,0,0.9233116552735285,0.0,0.9233116552735285,2
O=NN(Cc1ccc(cc1)[N+](=O)[O-])C,,1,0.14767831671792003,0.5865534954448501,0.7342318121627702,5
CCCCCCCCC=O,,0,0.9182248122715166,0.0,0.9182248122715166,4
c1ccc2-c3c4c(-c2c1)cccc4ccc3,,1,0.15332934798029205,0.7342044293960147,0.8875337773763068,79
Clc1ccc2c(c1)C(=NCC(=O)N2C)c1ccccc1,,0,0.8226130938602731,0.0,0.8226130938602731,4
Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,,1,0.47171305535990576,0.49940181052308247,0.9711148658829882,2
OC(=O)Cc1ccc(cc1)N,,0,0.5974494398079935,0.2409984257674815,0.8384478655754749,21
Cc1ccc(c(c1)C)OP(=O)(Oc1ccc(cc1C)C)Oc1ccc(cc1C)C,,,,,,0
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)O,,0,0.9592311293913589,0.0,0.9592311293913589,2
Nc1ccn(c(=O)n1)[C@@H]1C=C([C@H]([C@H]1O)O)CO,,0,0.5605803328136582,0.3522334131133914,0.9128137459270497,5
Oc1ccc2c(c1)ccc1c2c2c([nH]1)ccc1c2cccc1,,1,0.48340429557172204,0.48536042604992935,0.9687647216216514,2
OCc1c2ccc3c(c2c(c2c1cccc2)CO)cccc3,,1,0.2662180023862984,0.6748615928166587,0.9410795952029571,7
On1nnc2c1cccc2,,0,1.0000000000000002,0.0,1.0000000000000002,2
COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,,1,0.0,0.9201620120376662,0.9201620120376662,2
CCCCCN,,0,0.9584204876469915,0.0,0.9584204876469915,5
COCN(c1c(CC)cccc1CC)C(=O)CCl,,0,0.686929367172593,0.21734042767945155,0.9042697948520446,4
ClC(C(=O)C(Cl)Cl)Cl,,1,0.0,0.9088864664241533,0.9088864664241533,2
[O-][N+](=O)NC1=NCC(N1Cc1ccc(nc1)Cl)O,,0,0.9667732898984338,0.0,0.9667732898984338,4
OP(=O)(O)O.OP(=O)(O)O.NCCC[C@H](Nc1cc(OC)cc2c1nccc2)C,,1,0.06265176267984507,0.9373482373201552,1.0000000000000002,15
CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1,,0,0.7581928417873073,0.0,0.7581928417873073,2
O=[P@@]1(OCc2c(O1)cccc2)Oc1ccccc1,,,,,1.0000000000000002,1
NC1CCCCC1,,0,0.798845396318464,0.15049007115080212,0.949335467469266,104
O=C(C(c1ccccc1)N)NC1C(=O)N2C1SC(C2C(=O)OCc1oc(=O)oc1C)(C)C,,0,0.831441587189949,0.1685584128100508,0.9999999999999998,63
CN(c1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-])C,,1,0.0,0.8613181414074464,0.8613181414074464,12
OC1OC(=O)C(=C1Cl)Cl,,1,0.056558287146252016,0.943441712853748,1.0,16
Br[C@H](C(C)(C)C)C(=O)Nc1ccccc1,,,,,0.9999999999999999,1
[O-][P+](=O)OCC.[O-][P+](=O)OCC.[O-][P+](=O)OCC.[Al+3],,1,0.32711550108704107,0.4801183692710881,0.8072338703581291,27
Clc1nnc(c(c1)O)c1ccccc1,,,,,0.7153204991678014,1
CC1OC(C)CN(C1)N=O,,1,0.3539597495052137,0.6460402504947863,1.0,30
Clc1cccc2c1oc1c2cccc1,,1,0.23466735641894726,0.7409040165608519,0.9755713729797991,18
ClC(=O)c1cccc(c1)[N+](=O)[O-],,1,0.14116455286781027,0.7381988128000936,0.8793633656679039,30
COc1cc(ccc1N)[N+](=O)[O-],,1,0.18644038305354765,0.6675068229724924,0.85394720602604,40
n1sc2c(c1)cc(cc2)OC[C@H]1CO1,,1,0.0,0.9152736790411584,0.9152736790411584,2
CCC(c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-])C,,,,,,0
CCc1nccc(c1)C(=S)N,,1,0.12974641692872138,0.6206023084723284,0.7503487254010498,6
Nc1ccc(cc1)c1ccc(cc1)Cl,,1,0.12115398992687446,0.7367977071254471,0.8579516970523215,20
CC(=O)ON(C(=O)c1ccccc1)OCc1ccc(cc1)Cl,,1,0.0,0.8883923408009387,0.8883923408009385,15
OCCc1ccc(cc1)[N+](=O)[O-],,1,0.0,0.7337190980288965,0.7337190980288965,2
CC(=O)Nc1cc2Cc3c(-c2cc1O)cccc3,,1,0.28300067785492755,0.7014705004058206,0.9844711782607483,11
COc1cccc2c1cc([N+](=O)[O-])c1c2c2OCOc2cc1C(=O)O,,0,0.4753027129861344,0.4723169767086333,0.9476196896947677,4
COC(=O)/C(=C/c1ccc(o1)Br)/[N+](=O)[O-],,1,0.3939216486573516,0.5067663765622017,0.9006880252195533,5
CS(=O)CCC(=O)N1C(CSC1c1ccccc1O)C(=O)O,,0,0.9011673898204791,0.0,0.9011673898204791,4
Nc1c(Oc2ccccc2)cc(c2c1C(=O)c1ccccc1C2=O)O,,1,0.12978507817203344,0.6901717613773054,0.8199568395493388,7
CC/C=C/C=C/C=C/C=C/C=C/OCC(CO)O,,1,0.09661700278070069,0.9033829972192994,1.0000000000000002,10
CCO/N=C(/C1=C(O)CC(CC1=O)C1CCCS(=O)C1)\CCC,,0,0.9444153673732391,0.0,0.9444153673732391,2
COC(=O)[C@@]12O[C@@]2(CC)[C@@H](OC1=O)C,,1,0.12391287792323301,0.7990538865584252,0.9229667644816582,7
O=C(COC(=O)C)NCCCOc1cccc(c1)CN1CCCCC1,,0,0.7255723678757643,0.13698379963426588,0.8625561675100302,24
COc1c(OC)ccc2c1c[n+]1CCc3c(-c1c2)cc1c(c3)OCO1,,1,0.342018867317798,0.5510648051106009,0.8930836724283989,36
ClCc1cccc(c1)[N+](=O)[O-],,1,0.34918898922992025,0.557566427462643,0.9067554166925632,48
Nc1ccccc1c1ccccc1,,1,0.0,1.0000000000000002,1.0000000000000002,2
CCCCCCCCCCCCCCCCCCCC,,0,0.948051659024218,0.0,0.948051659024218,5
C/C=C/C1=CC(=O)C23C(C1=O)(O)OC(C3C2)(C)C,,1,0.0,0.9275259892066601,0.9275259892066601,5
CCCCCCCCCCCCCCCCCC(=O)O,,0,0.9999999999999998,0.0,0.9999999999999998,10
Cc1ccccc1OP(=O)(Oc1ccccc1C)Oc1ccccc1C,,0,0.838331225690803,0.0,0.838331225690803,6
O=CNc1scc(n1)c1ccc(s1)[N+](=O)[O-],,1,0.0,0.9766788935944608,0.9766788935944608,9
CC/C=C/C=C/C=C/C=C/C=C/C=C/OC[C@@H](CO)O,,1,0.0819248317173002,0.9180751682827001,1.0000000000000002,12
CCCCCC,,0,0.9155206282039918,0.0,0.9155206282039918,2
CN1CCC(=CC1)c1ccccc1,,1,0.0,0.9285610822237932,0.9285610822237932,2
CCOC(=O)C1C(C1(C)C)C=C(C)C,,0,0.6468950064841236,0.3531049935158766,1.0000000000000002,5
[O-][N+](=O)c1ccc(o1)/C=C/C(=O)OCCCC,,1,0.0,0.9596823410665329,0.9596823410665329,2
CCCCCCCCCCCCC=C,,0,0.7975361623081886,0.1915534389377648,0.9890896012459534,10
COc1cccc2c1nc1occc1c2OC,,1,0.0,0.9465889311299054,0.9465889311299054,2
Nc1cc(N)c(c(c1)[N+](=O)[O-])C,,1,0.0,0.9703513962404303,0.9703513962404303,4
N#C/C(=C\c1ccco1)/C(=O)OC,,0,0.4742268705974226,0.4155066766752881,0.8897335472727108,4
[O-][N+](=O)NC(=N)N(N=O)CCC,,1,0.0,0.9892659220118215,0.9892659220118216,3
ClC(=O)c1ccccc1C(=O)Cl,,1,0.31561595255968816,0.5396699642601576,0.8552859168198457,13
Oc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2O)O,,0,1.0,0.0,1.0,2
OCC12OOC2(CO)Oc2c1cccc2,,0,0.5043633269570608,0.41060078709481873,0.9149641140518796,2
Cc1ccc(c(c1)C)/N=C/N=C/N(c1ccc(cc1C)C)C,,,,,,0
c1ccc2c(c1)[nH]cc2,,0,0.9708441528985781,0.0,0.9708441528985781,3
COc1ccc2c3c1cccc3OC(=C2)[N+](=O)[O-],,,,,0.7799265591914536,1
Oc1ccc2c(c1N=Nc1ccc(c3c1cccc3)S(=O)(=O)O)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O,,0,1.0000000000000002,0.0,1.0000000000000002,6
CCCCCC[C@@H]([C@H]1C2=C(C[C@@H](CC3=C([C@H]1O)C(=O)OC3=O)[C@H]([C@@H]1CC=CC(=O)O1)O)C(=O)OC2=O)O,,0,0.5332272973664007,0.3180169024071665,0.8512441997735674,167
Oc1ccc2c(c1)ccc1c2ccc2c1cccc2,,1,0.04776163228855435,0.9326603619668166,0.9804219942553708,20
COc1ccc(cc1)CN(N=O)C,,1,0.0,0.83123531251069,0.83123531251069,7
CCN(CCn1nc2-c3ccc(cc3Sc3c2c1ccc3CO)Cl)CC,,1,0.0,0.9786849350297882,0.978684935029788,2
BrCc1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3,,1,0.14863859302480545,0.8105057405608416,0.959144333585647,13
O=Cc1ccccc1O,,0,0.6437835837956016,0.2049601249967336,0.8487437087923353,65
COc1c(OC)ccc2c1cc1N(C)C(=O)C(=O)c3c1c2c1OCOc1c3,,1,0.0,0.9247098099534862,0.9247098099534862,2
CCC1(C)CO1,,0,0.9405491645413796,0.0,0.9405491645413796,2
O1CCOCCOc2c(OCCOCC1)cccc2,,0,0.8208460190437624,0.0,0.8208460190437623,3
Cc1cccc(c1)/N=N/c1ccc(cc1)N(C)C,,1,0.2915084531597667,0.7084915468402333,1.0,7
N#[N+]c1cccc2c1C(=O)c1c(C2=O)cccc1,,1,0.2757964373347515,0.5467437219678579,0.8225401593026095,15
OC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O.[Na+].[Na+],,0,0.9999999999999999,0.0,0.9999999999999999,3
CCN(N=O)CC,,0,0.5000380926600155,0.37160794655231866,0.8716460392123342,65
OCc1c2cc(C)ccc2nc2c1ccc1c2cccc1,,1,0.24624554870849927,0.7206799258161317,0.966925474524631,4
OC1CCN(CC1)N=O,,1,0.292110357210946,0.5277123320146312,0.8198226892255772,11
CCCCC(=O)Nc1snc2c1cc(Cl)cc2,,0,0.9456077064151596,0.0,0.9456077064151597,12
OS(=O)(=O)c1ccc(cc1)NN=Nc1ccc(cc1)S(=O)(=O)O,,0,0.8526638028895129,0.0,0.8526638028895128,19
COc1cc(ccc1O)CC1CO1,,1,0.10144449185388507,0.8985555081461153,1.0000000000000002,9
OC(=O)c1ccc(cc1Cl)S(=O)(=O)C,,0,0.5657165332881441,0.29684697244915764,0.8625635057373016,11
O=c1oc2ccc(c3c2c2c1cccc2cc3)[N+](=O)[O-],,1,0.0,0.9154698848603582,0.9154698848603582,2
CCCCCCC1OC1,,1,0.263934686140966,0.7360653138590341,1.0,4
Oc1cccc2c1ccc1c2c2c([nH]1)ccc1c2cccc1,,1,0.49287941288992254,0.4997265952204177,0.9926060081103403,2
O=C1Nc2ccc(cc2C(=N[C@@H]1O)c1ccccc1)Cl,,,,,0.8392351661503029,1
O=C(C1OC1c1ccc(cc1)c1ccccc1)c1ccccc1,,0,0.9951270844647253,0.0,0.9951270844647253,2
O=C/C(=C(/C(=O)O)\Cl)/C,,1,0.27639299019533753,0.6281886666280555,0.9045816568233931,16
CCS,,0,0.6183253074490697,0.3110770554222044,0.929402362871274,3
OC[C@@H](c1ccccc1)C(=O)O[C@@H]1C[C@@H]2N([C@H](C1)[C@H]1[C@@H]2O1)C,,,,,1.0,1
OC(=O)CC(C1CCCS(=O)(=O)C1)CC(=O)O,,0,0.9303799006280123,0.0,0.9303799006280123,2
Cc1cc([N+](=O)[O-])c(c2c1n(C)c1c2cccc1)C,,1,0.0,0.8942940293505848,0.8942940293505848,10
C[C@H](C(=O)Nc1ccccc1)Br,,0,0.4463357838105595,0.3881595133907191,0.8344952972012786,11
BrCc1c2ccc3c(c2cc2c1cccc2)cccc3,,1,0.1355684546640151,0.853665601597704,0.9892340562617192,7
CC1c2ccccc2-c2c1cc(C)c(c2)C,,1,0.19608049490515592,0.8039195050948444,1.0000000000000002,5
CCOCC,,0,0.9625954040393676,0.0,0.9625954040393676,4
Clc1ccc(cc1)CO/N=C/c1c(C)n(c2c1cc(cc2)[N+](=O)[O-])Cc1ccccc1,,1,0.385811593728321,0.5753206561251283,0.9611322498534495,5
BrCC(C)(C)C,,0,0.5486739491187276,0.32053976284802604,0.8692137119667537,49
Cc1c(N)cccc1N=Nc1cccc(c1C)N,,1,0.0,0.9374669578162563,0.9374669578162563,2
COc1ccccc1/N=N/c1c(O)ccc2c1cccc2,,1,0.0,1.0000000000000002,1.0000000000000002,3
CCOC(=O)c1[nH]c2c(c1/N=C/c1ccc(cc1)NC(=O)C)cccc2,,1,0.28151617765207543,0.562047004106828,0.8435631817589034,9
Cl/C=C(/SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)\Cl,,1,0.13440869590134993,0.8284496695827379,0.9628583654840879,7
CCON(C(=O)c1ccccc1)OC(=O)C,,1,0.0,0.919987446193316,0.919987446193316,2
OCC(C(C(C(C=O)O)O)O)O,,0,0.9315736709743409,0.0,0.9315736709743409,2
Oc1cccc(c1)Cl,,0,0.798126470321971,0.14055305840068452,0.9386795287226557,57
Nc1nnc(s1)S,,0,0.4488690908450405,0.32609415278178594,0.7749632436268266,5
Clc1cc(N)c(cc1c1cc(Cl)c(cc1Cl)N)Cl,,1,0.1777750068953033,0.6959162566633331,0.8736912635586365,9
COc1nsc2c1cc(OC[C@H]1CO1)cc2,,1,0.0,1.0,1.0,3
[O-][N+](=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O[N+](=O)[O-],,,,,,0
CNc1c(C)cc2c(c1N)cccn2,,1,0.4078335397020819,0.5241987763898426,0.9320323160919246,5
O=CC1C(=CCC2C1(C)CCCC2(C)C)C=O,,1,0.31528919107819164,0.46561114357952815,0.7809003346577198,5
O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,,0,0.7776837155205728,0.1416692767657172,0.9193529922862901,6
O=NN1CCC[C@@H]1c1cccnc1,,0,0.41082962760961894,0.3702952689306554,0.7811248965402743,2
Oc1cc2cccc3c2c2c1cc1ccccc1c2cc3,,1,0.14368982085771423,0.8560110432777525,0.9997008641354667,42
CC1CN(C)C2C(C1)c1cccc3c1c(C2)cn3C1CCCC1,,1,0.0,0.9999999999999999,0.9999999999999999,3
C[C@@H]1O[C@H]1c1ccccc1,,1,0.0,0.9142099095602166,0.9142099095602166,2
[O-][N+](=O)c1ccc(cc1)S(=O)(=O)O,,0,0.4539473628233193,0.453187459234115,0.9071348220574343,2
CC(=O)N/N=C/c1c[n+]([O-])c2c([n+]1[O-])cccc2,,1,0.0,0.887706247181961,0.887706247181961,2
CCn1c(N)nc2c1ccc1c2cccn1,,1,0.0,0.9273993817656889,0.9273993817656889,2
Cn1cc(cc(c1=O)Cl)C(F)(F)F,,0,0.5729134107414118,0.1968052524669484,0.7697186632083602,4
ON(c1ccc(cc1)Br)C(=O)C,,0,0.6892722067071555,0.18481489784562363,0.8740871045527792,5
CCCC[C@H](CO)CC,,0,0.9465527677283808,0.0,0.9465527677283808,3
COc1ccc(cc1)/C=C/c1ccc(cc1)N,,1,0.0,0.9609741158774023,0.9609741158774023,2
ClC(SN1C(=O)[C@H]2[C@H](C1=O)CC=CC2)(Cl)Cl,,1,0.27156215587303945,0.7284378441269607,1.0000000000000002,3
Oc1c2ccccc2cc2c1ccc(c2O)O,,1,0.0,0.7744126174186992,0.7744126174186992,6
Nc1ccc(cc1)c1ccc(c(c1)[N+](=O)[O-])N,,1,0.0,0.8064065713415012,0.8064065713415012,5
N1[C@@H]2[C@H]1c1cscc1-c1c2csc1,,1,0.0,1.0000000000000002,1.0000000000000002,3
CC(C(=O)N(Cc1ccccc1)C)Br,,0,0.4333237249017853,0.4109823140849376,0.8443060389867229,4
CC1CCCC(=O)CCCCCc2c(C(=O)O1)c(O)cc(c2)O,,0,0.9529752029995369,0.0,0.9529752029995369,3
COc1ccc(cc1)C(=C(c1ccc(cc1)OC)Cl)c1ccc(cc1)OC,,0,0.4794993854659096,0.27759274555180097,0.7570921310177104,11
O=Nc1n(C)cnc1c1ccccc1,,1,0.21362105951721422,0.6910823268658256,0.9047033863830398,4
C=CC(c1cc2cc3CC(Oc3cc2oc1=O)C(O)(C)C)(C)C,,0,0.49679874448217215,0.3978490860246901,0.8946478305068623,4
Oc1ccc2c(c1/N=N/c1ccccc1)ccc(c2)S(=O)(=O)O,,0,0.8515967947960312,0.1484032052039688,1.0,26
COC(=O)c1cc2c([nH]1)c1ncccc1cc2,,,,,0.736251002393219,1
OC(=O)c1occ(c1c1ccccc1)c1ccccc1,,0,0.5189680074842614,0.262820531185626,0.7817885386698874,3
COc1cc(cc(c1OC)OC)C1C2C(=O)OCC2C(c2c1cc1OCOc1c2)O,,0,0.5991007861122695,0.4008992138877307,1.0000000000000002,46
CC(=O)Nc1ccc(cc1)[N+](=O)[O-],,1,0.3776263991881566,0.38957231378970725,0.7671987129778638,4
NC(C(=O)O)CSC(C(Br)Cl)(F)F,,0,0.47648002223395286,0.4742115431283119,0.9506915653622647,2
[O-][N+](=Nc1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,,1,0.47250984269789637,0.5125952102051148,0.9851050529030112,2
Oc1cccc(c1)Nc1ccccc1,,1,0.3714945575432185,0.37227828352503184,0.7437728410682504,8
BrC(=C)C=O,,1,0.4132478208929484,0.49478618121058426,0.9080340021035327,13
Oc1ccc2-c3c(Cc2c1)cc(cc3)[N+](=O)[O-],,1,0.10769242599132728,0.754052941001217,0.8617453669925442,15
CN(CCNC(=O)c1cccc2c1nc1ccccc1c2)C,,1,0.0,0.991286004959412,0.991286004959412,9
Oc1cc2ccccc2c2c1c1ccccc1cc2,,1,0.05655288664366019,0.9310896718098541,0.9876425584535143,17
Clc1nc2ccccc2nc1Cl,,0,0.5030796768299759,0.3619081971079834,0.8649878739379593,7
CCCCCCCCCCCC(=O)O,,0,0.9664974777114549,0.0,0.966497477711455,6
Cl/C=C/CO/N=C(/C1=C(O)CC(CC1=O)CC(SCC)C)\CC,,0,0.6065690494342085,0.2158173414155382,0.8223863908497467,4
COC(=O)c1nc(c2ccc3c(n2)C(=O)C=CC3=O)c2c(c1)c1ccccc1[nH]2,,1,0.1698362602716843,0.611094659894054,0.7809309201657384,14
CC(=O)O,,0,0.6899838225972649,0.2657168413947364,0.9557006639920014,49
C1COCCOC2CCCCC2OCCOCCOCCOC2C(OCCO1)CCCC2,,0,0.9999999999999998,0.0,0.9999999999999999,5
COc1cc(OC)c(c(c1)n1c(cc(=O)c(c1c1ccc(cc1)F)C)c1ccccc1)Cl,,0,0.6580617892933827,0.14039883989093782,0.7984606291843205,28
Nc1ccc(cc1C)S(=O)(=O)O,,0,0.8346565072113894,0.07111497983557459,0.905771487046964,12
OC(=O)c1ccccc1c1c2cc(Br)c(c(c2oc2-c1cc(Br)c(=O)c2Br)Br)O,,0,0.7078495715995573,0.2921504284004429,1.0000000000000002,4
O=C(C(F)(F)F)Nc1scc(n1)c1ccc(o1)[N+](=O)[O-],,,,,0.7105765521644836,1
BrC(C(Br)C)COP(=O)(OCC(C(Br)C)Br)OCC(C(Br)C)Br,,1,0.4761363504436563,0.5238636495563437,1.0,2
c1ccc2-c3c(Cc2c1)cccc3,,1,0.0,0.9156441022380692,0.9156441022380692,2
C[C@H](COC(C)(C)C)O,,0,0.7163671310261868,0.1649889341275719,0.8813560651537586,27
Clc1ccc(cc1)[C@H]1OC(=O)[C@@](C1)(Cn1cncn1)c1ccccc1,,0,0.8411758976812983,0.1588241023187016,0.9999999999999999,12
FC(c1ccccc1)(F)F,,0,0.945109021104596,0.0,0.945109021104596,2
ClCc1ccccc1[N+](=O)[O-],,1,0.37079630666043883,0.5391208186820085,0.9099171253424474,50
Nc1ncnc2c1nc[nH]2,,1,0.0,0.9830670266415189,0.9830670266415189,2
Fc1ccccc1,,0,0.45965093393239276,0.4587108282739976,0.9183617622063904,2
O=NN(CC(=O)COC(=O)C)C,,1,0.07884134281959464,0.8670982614197087,0.9459396042393032,11
Cc1c2ccccc2cc2c1cccc2,,1,0.0,0.9519242171613105,0.9519242171613105,2
CC(N1C(=O)SCN(C1=O)c1ccccc1)C,,,,,,0
CCC(COC(=O)CCCCC(=O)O)CCC(=O)C,,0,0.9507433617544118,0.0,0.9507433617544118,2
ClC(C(Cl)Cl)Cl,,0,0.7245550201476958,0.23283145023605128,0.9573864703837471,4
Nc1ccc(cc1C)c1ccc(c(c1)C)N,,1,0.047541056161519414,0.8323623491882659,0.8799034053497854,21
Cc1cc2c(NC(=O)CCl)snc2cc1,,1,0.40718506837997875,0.5167583988946848,0.9239434672746636,13
Fc1cc2cccnc2c2c1nccc2,,1,0.0,0.9661660899605894,0.9661660899605894,4
BrC(C1=C(Cl)C(=O)OC1)Br,,1,0.0,0.8813327540997626,0.8813327540997626,12
O=c1c2ccc3c4c2c(c2n1c1ccccc1n2)ccc4c(=O)n1c3nc2c1cccc2,,1,0.29110997878068084,0.5583728455095859,0.8494828242902667,9
OC(=O)/C=C/c1ccc(cc1)/C=C/C(=O)O,,,,,,0
SCCc1cnccn1,,0,0.45622721480397255,0.3531002112151112,0.8093274260190837,16
CC12CCC(C2(C)C)CC1(C)O,,0,1.0,0.0,1.0,3
COc1nsc2c1cccc2[N+](=O)[O-],,1,0.215108590929489,0.7368223824742732,0.9519309734037621,4
c1cc(OCC2CO2)c2c(c1)cns2,,1,0.0,1.0000000000000002,1.0000000000000002,2
Cc1ccc(cc1N)N=Nc1ccc(c(c1)N)C,,1,0.0,1.0,1.0,2
ClCCSCc1ccccc1,,1,0.09343145476709204,0.6810509418455508,0.774482396612643,8
Cc1cccc2-c3c([C@H](c12)C)cccc3,,1,0.0,1.0,1.0,5
[O-][N+](=O)c1ccc2c(c1)c1cc([N+](=O)[O-])c(c(c1[nH]2)[N+](=O)[O-])O,,1,0.08790106929437413,0.7994433796902953,0.8873444489846695,20
SC[C@@H](C(=O)O)NC(=O)C,,0,0.48005727346031396,0.3351071661598611,0.815164439620175,38
Oc1cccc2c1c(cc1c2c2c([nH]1)ccc1c2cccc1)[N+](=O)[O-],,1,0.13434306835256102,0.853825884566314,0.9881689529188751,116
OC(=O)c1c(Cl)nn(c1S(=O)(=O)N)C,,0,0.6717221679149344,0.1790965275852691,0.8508186955002035,14
OCCCCCCC/C=C/C=C/C,,0,0.6734947201656313,0.21581398656345502,0.8893087067290864,70
c1ccc2c(c1)c1cc3c(cc1cc2)ccc1c3cncc1,,1,0.07479407965394991,0.9055246334716983,0.9803187131256481,13
OC(=O)CCC(=O)OC[C@@H]([C@H](c1ccc(cc1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl,,0,0.6642886740394588,0.33571132596054126,1.0,27
Oc1ccc(cc1)/C=C/C(=O)c1ccccc1,,0,0.7003331767800436,0.10762552962412168,0.8079587064041652,7
CC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-],,0,0.5178114294982867,0.43900521689403943,0.9568166463923262,2
[O-][N+](=O)c1cccc(c1)/C=N/c1snc2c1cccc2,,1,0.14705654203034815,0.8143043807910259,0.961360922821374,6
O=C(c1ccccc1N)OC/C=C/c1ccccc1,,0,0.4268624501325807,0.37743255096384476,0.8042950010964255,2
[O-][N+](=O)c1cccc2c1cccc2[N+](=O)[O-],,1,0.16272635764297524,0.6622768957100685,0.8250032533530438,5
O[C@H]([C@H](C(=O)O)O)C(=O)O.[Na+].[Na+],,0,1.0,0.0,1.0,3
COc1cc2c(CCNC(=O)C)c[nH]c2cc1O,,,,,0.8670258816720361,1
O[C@H]([C@H](C(=O)O)O)C(=O)O.[K+],,0,1.0,0.0,1.0,3
OCCCc1ccccc1,,0,0.9075617687830061,0.0,0.9075617687830061,2
COc1c2c(OC3C2C=CO3)cc2c1c(=O)c1c(o2)ccc(c1OC)Cl,,1,0.0,0.9999999999999999,0.9999999999999999,2
Nc1ccc(c(c1)N=[N+](c1cc(N)ccc1C)[O-])C,,1,0.0,0.9394303813204962,0.9394303813204963,3
ClCCN(c1ccc(cc1)c1[nH]c2c(n1)cc(cc2)Cc1nc2c([nH]1)ccc(c2)N1CCN(CC1)C)CCCl,,0,0.9897107260480437,0.0,0.9897107260480437,3
Cc1ccc(cc1)C,,0,0.5795190531744697,0.2580727221225014,0.837591775296971,16
COc1cc(O)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,,0,0.9285580050115522,0.0,0.9285580050115522,2
COc1ccc(cc1)N.Cl,,1,0.28880278772379514,0.7111972122762049,1.0,30
CN(c1ccc(cc1)N=Nc1ccc2c(c1)scn2)C,,1,0.0,1.0,1.0,2
CS(=O)(=O)OC1CN(C1)C(c1ccccc1)c1ccccc1,,,,,,0
Oc1nc2c(C)cccc2nc1O,,0,0.7577418061266343,0.0,0.7577418061266343,5
BrCCCBr,,1,0.0,0.9503194327223119,0.9503194327223119,3
OS(=O)(=O)OCc1cc2ccccc2c2c1c1ccccc1cc2,,1,0.23837412423672877,0.7203515756947407,0.9587256999314695,12
CN1CCC(=C2c3ccccc3C=Cc3c2cccc3)CC1,,0,0.8843798656994757,0.0,0.8843798656994757,8
CCc1nn(c(c1Cl)C(=O)Nc1ccc(cc1)C(C(=O)O)(C)C)C,,,,,0.7661238318420294,1
OCCc1ccccc1[N+](=O)[O-],,1,0.2393327530569302,0.6075244739844456,0.8468572270413759,7
O=C(c1ccccc1C(=O)Nc1ccc(cc1C)C(C(F)(F)F)(C(F)(F)F)F)NC(CS(=O)(=O)C)(C)C,,0,0.9831990889108778,0.0,0.9831990889108778,2
CC(Nc1nc(NC(C)C)nc(n1)Cl)C,,0,0.7903429353957742,0.0,0.7903429353957742,4
CC[C@H]1CO1,,1,0.30988029628971925,0.622988907763557,0.9328692040532761,3
NC(=S)NNC(=S)N,,0,0.8104978499069669,0.0,0.8104978499069669,2
O=C1CCCC(=O)C1C(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C,,0,0.9313944302467646,0.0,0.9313944302467646,2
COCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1,,0,0.688277981650221,0.2271214832206841,0.9153994648709051,12
Cc1n[n+]([O-])c(c(=O)n1N)c1ccccc1,,,,,0.8952616591168725,1
ClC[C@@H](CBr)Br,,1,0.2386106883560678,0.7322268094355111,0.970837497791579,8
Cc1ccc2c(c1O)NC(O)C1N(C2=O)C=C(C1)/C=C/C(=O)N,,,,,,0
C[C@H](C[N+](NC(=O)C(=C)C)(C)C)O,,0,0.7905978402886431,0.0,0.7905978402886431,2
O=CC1=C2CC(CC2C(C2(C1(C=O)C2)C)OC(=O)C)(C)C,,1,0.0,0.9597977612079598,0.9597977612079599,3
COc1nc2nc(nn2c(c1Cl)O)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F,,0,0.9146320724655292,0.03512488729896479,0.949756959764494,25
Cc1cnc2c(n1)c1nc(n(c1cc2)C)NS(=O)(=O)O,,,,,0.952074452446264,1
O=CCCC(N(C(=O)OCC)N=O)c1cccnc1,,,,,0.8569536165223979,1
CCC1(C(=O)NCNC1=O)c1ccccc1,,,,,0.8244486078660817,1
Cc1ccco1,,0,0.9414933823173798,0.0,0.9414933823173798,2
[O-][N+](=O)c1ccc(o1)/C=C/C(=O)OCCCCC,,1,0.0,0.9164020651142871,0.9164020651142871,2
ClC(=C)C=O,,1,0.41400098266964336,0.47315193559120766,0.8871529182608511,90
Fc1ccc2c(c1)c1ncccc1cc2,,1,0.0,0.9616470756527947,0.9616470756527947,4
Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)ccc(c1)O,,0,0.576958731865094,0.42304126813490595,1.0,16
ONc1ccc(cc1)Oc1ccccc1,,1,0.28885096873795596,0.5165491121117056,0.8054000808496616,11
CCCC(=O)Nc1snc2c1cccc2,,0,0.8361510139533017,0.09232991116084802,0.9284809251141497,18
COCCN(c1cc(NC(=O)C)c(cc1OC)n1nc2c(n1)c(Br)cc(c2Cl)N)CCOC,,0,0.5135668502497162,0.43063930618531543,0.9442061564350316,20
Sc1nc2c(s1)cccc2,,1,0.4332592746429579,0.46864411100468595,0.9019033856476439,15
CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,,,,,,0
ClCc1ccncc1,,0,0.6863073135008042,0.21615226398719445,0.9024595774879987,51
C[n+]1cccc(c1)OC(=O)N(C)C,,0,0.7543347607675261,0.2456652392324738,1.0,4
O[C@@H]1C[C@@]23[C@](C1)(O3)C=CC=C2,,,,,,0
ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)Cl,,0,0.9591146716517884,0.0,0.9591146716517884,2
CN1CCc2c3C1Cc1ccccc1-c3c1c(c2)OCO1,,1,0.0,1.0,1.0,5
OC1=CC(=O)C1=O,,0,0.6456664108236331,0.3543335891763668,0.9999999999999998,8
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)cc2c1C=CCC2,,1,0.18003300769046124,0.8194195983770312,0.9994526060674924,11
Nc1cc2ccc3c4c2c(c1)ccc4ccc3,,1,0.05701523972705069,0.8631801688421803,0.9201954085692309,141
CCCCCCc1ccc(cc1)c1ccc(cc1)C#N,,0,0.4828457404730083,0.2417643940920303,0.7246101345650385,3
Cc1cc(C)c(c(c1)C)CN1C2C1c1ccccc1-c1c2cccc1,,1,0.0,0.9251279423015232,0.9251279423015232,2
COc1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O,,0,0.5453857367293277,0.3562883692641359,0.9016741059934636,22
[S-]C(=S)NC.[Na+],,1,0.052401138858834996,0.7582396632831733,0.8106408021420084,15
CCCOC(=O)NCCC[NH+](C)C.[Cl-],,0,0.7348146600106807,0.07193629947687016,0.8067509594875509,11
CCCCCCC(=O)OC1(C#C)CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12,,0,1.0000000000000002,0.0,1.0000000000000002,6
COc1cc(ccc1N=Nc1c(O)c2ccc(cc2cc1S(=O)(=O)O)N)c1ccc(c(c1)OC)N=Nc1cc(c2c(c1O)cccc2)S(=O)(=O)O,,1,0.1969227800025918,0.803077219997408,0.9999999999999999,25
CNc1ccc(cc1)/N=N/c1ccc(cc1)N(C(=O)C)C,,1,0.0,0.9999999999999999,0.9999999999999998,3
COC(=O)C1c2cc3c(c(c2C(CC1(O)CC)OC1OC(C)C(C(C1)N(C)C)O)O)C(=O)c1c(C3=O)c(O)ccc1O,,1,0.03846442265880365,0.9507639166417416,0.9892283393005453,26
O(Cc1cccc2c1cccc2)CC1CO1,,1,0.0,1.0000000000000002,1.0000000000000002,6
COc1cc(OC)nc(n1)Oc1cccc(c1C(=O)O)O,,0,0.9163670527606613,0.0,0.9163670527606613,4
SCC(C(=O)O)NC(=O)C(SC)(C)C,,0,1.0,0.0,1.0,4
Cc1cc2c3c4c1cccc4ccc3cc1c2cccc1,,1,0.13176895428205387,0.8675109580630396,0.9992799123450936,60
C#CCNC(=NCCSCc1nc[nH]c1C)NC#N,,,,,,0
CC(COS(=O)(=O)c1ccccc1)C,,0,0.5119176943909343,0.3961364449207621,0.9080541393116965,2
O=C1NC(=O)N(C1)/N=C/C=C/c1ccc(o1)[N+](=O)[O-],,1,0.0,0.8578621157703411,0.8578621157703411,6
O=C([C@]1(C)OC1)NCc1ccccc1,,1,0.0,0.9999999999999998,0.9999999999999998,5
CCCCN(CCCC)CCCC,,0,0.9395543033773202,0.0,0.9395543033773202,3
CN(N=Nc1ccc(cc1)C(=O)O)C,,0,0.5254853452664606,0.47451465473353904,0.9999999999999998,4
N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H]1[C@H](C1(C)C)C=C(Cl)Cl,,1,0.33710234839290926,0.6628976516070909,1.0000000000000002,3
Nc1ccc2-c3c(Cc2c1)cc(cc3)[N+](=O)[O-],,1,0.0,0.787278205878811,0.787278205878811,10
C=CC(=O)NCNC(=O)C=C,,,,,,0
CN(c1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1O)N(C)C)C,,,,,,0
OC[C@@H]1O[C@@H]1[C@@]12O[C@H]2[C@@]2(C(=CC1=O)CC[C@H]([C@H]2C)O)C,,0,0.5773240492289339,0.34058753252833684,0.9179115817572707,11
CC(=O)OCc1ccccc1,,1,0.3994147736468444,0.4352235188858224,0.8346382925326669,10
Nc1ccn(c(=O)n1)C1C=C(C(C1O)O)CO,,0,0.5605803328136582,0.3522334131133914,0.9128137459270497,5
OC(=O)c1c(Cl)ccc2c1nc(O)c(c2)C,,,,,0.8461091211445713,1
Cc1c2cc(C)c(cc2c(c2c1cccc2)C)C,,1,0.1435899173332755,0.8098213002270708,0.9534112175603462,74
NCCNCCNCCN,,0,0.7408242679225772,0.1806796411997581,0.9215039091223353,32
O=C(C(C)C)Nc1snc2c1cccc2,,0,0.8991089049073143,0.0,0.8991089049073143,11
c1ccc2c(c1)ccc1c2cc2cccc3c2c1C1OC31,,1,0.0,1.0000000000000002,1.0000000000000002,18
COC(=O)c1ccc(cc1)CN(N=O)C,,0,0.5036543079731329,0.2713349029530059,0.7749892109261387,3
CC1(OC1)c1ccc(cc1)c1ccccc1,,1,0.0,1.0000000000000002,1.0000000000000002,13
OC(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F,,0,0.9503068002515138,0.0,0.9503068002515138,3
[N-]=[N+]=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2OC)NS(=O)(=O)C)cccc1C,,1,0.0,0.9973049540396779,0.997304954039678,9
CCOC(=O)c1[n+]([O-])nnc2c1n(C)c1c2cccc1,,,,,0.9040953793156905,1
ONc1ccc(cc1)[N+](=O)[O-],,1,0.30810850756950175,0.6326588414179528,0.9407673489874545,3
Nc1ccc2-c3c(Cc2c1)cc(cc3)N,,1,0.06911478476220033,0.6880297696354921,0.7571445543976923,11
OC[C@H]1O[C@@H](O[C@H]([C@@H](C(=O)N[C@@H]([C@@H]([C@@H](C(=O)N[C@@H](C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCC[S+](C)C)[C@@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)NC[C@H](C(=O)N)N)c2nc[nH]c2)[C@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)OC(=O)N)O.OC[C@H]1O[C@@H](O[C@H]([C@H](C(=O)N[C@@H]([C@@H]([C@@H](C(=O)N[C@H](C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCCCNC(=N)N)[C@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)NC[C@H](C(=O)N)N)c2nc[nH]c2)[C@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)OC(=O)N)O,,1,0.1923081301728788,0.8065196189781736,0.9988277491510523,10
O=C=NC1CCCCC1,,1,0.1443472172349159,0.7261652141838366,0.8705124314187526,12
[O-][N+](=O)c1ccc(cc1)N=Nc1ccccc1,,1,0.27157454521036495,0.5422046633355148,0.8137792085458798,12
C[N+](=C1C=CC(=C(c2ccc(cc2)N(C)C)c2ccc(cc2)N(C)C)C=C1)C,,0,0.7250834496230624,0.235523388342745,0.9606068379658074,4
COc1c(OC)cc2c3c1-c1ccccc1C(=O)c3ncc2,,1,0.31336503979848596,0.6245603777783881,0.9379254175768741,3
c1ccc2c(c1)cc1c3c2cccc3C=C1,,1,0.0,0.98071097347238,0.98071097347238,3
CC#CC(c1ccccc1)(c1ccccc1)OC(=O)NC1CCCCC1,,1,0.0,0.9428968977805792,0.9428968977805792,2
C1C2SCC=CN2C1=O,,1,0.36188893060244626,0.37296332349692185,0.7348522540993682,2
CCc1noc(c1)NC(=O)c1c(OC)cccc1OC,,,,,0.8092082476855535,1
CN(c1ccc(cc1)/C=C/C(=O)c1ccccc1)C,,0,0.5347054183262322,0.3266527946525266,0.8613582129787588,8
C[C@@H]1CC[C@H]([C@H](C1)OC(=O)c1ccccc1N)C(C)C,,0,1.0,0.0,1.0,2
O=C(N(C)C)Nc1ccc(c(c1)Cl)C,,0,0.45787693138349567,0.45430365291306124,0.9121805842965569,2
c1ccc2-c3c([C@H]4[C@@H](c2c1)N4)ccc1c3cccc1,,1,0.0,0.9809076970100805,0.9809076970100805,14
ClC/C=C\Cl,,1,0.0,1.0,1.0,2
ClCc1ccccc1,,1,0.0,0.9182068455264756,0.9182068455264756,3
OCc1cc(ccc1O)C(=O)CN(C(C)(C)C)Cc1ccccc1,,1,0.0,1.0000000000000002,1.0000000000000002,2
c1ccc(cc1)c1nc(c([nH]1)c1ccccc1)c1ccccc1,,1,0.1436091586073888,0.676094298813797,0.8197034574211859,11
O=C1c2ccccc2-c2c1ccc1c2cccc1,,0,0.5865434482929331,0.3805104424761938,0.967053890769127,5
COc1cc(CCC(=O)C)ccc1O,,,,,,0
Nc1nc(nc(n1)Cl)NC(C)(C)C,,0,0.9346580993017715,0.0,0.9346580993017715,2
Nc1ccccc1SCCSc1ccccc1N,,1,0.20968562162460444,0.6586134375292868,0.8682990591538913,4
COc1cccc(c1)/C=C/c1ccc(cc1)[N+](=O)[O-],,1,0.16997157974359828,0.786277123794103,0.9562487035377013,21
OC(=O)C(c1cc(ccc1O)OS(=O)(=O)C)(C)C,,,,,,0
CC(=O)Nc1ccc(c(c1)N)C,,1,0.3455869975110163,0.47284798105902115,0.8184349785700373,7
O=NN1CCc2c(C1)cc(c(c2)OC)OC,,,,,,0
OC[C@]12[C@@H](C=C(C(=O)[C@@H]1O)C)O[C@@H]1[C@]3([C@@]2(C)C[C@@H]1O)CO3,,0,1.0,0.0,1.0,3
Oc1ccc2c(c1)c1c(cc2)[nH]c2c1c1ccccc1c(c2)[N+](=O)[O-],,1,0.14321834463417002,0.8529962042424859,0.996214548876656,137
CCCCCCCCCCCCCC(=O)O,,0,0.9881603308637487,0.0,0.9881603308637488,12
Ic1ccc(cc1)[n+]1nc(nn1c1ccc(cc1)[N+](=O)[O-])c1ccccc1,,,,,0.8175340066431184,1
CN(CCNC(=O)c1cccc2c1C(=O)c1ccccc1C2=O)C,,1,0.135903215922576,0.7247483718721692,0.8606515877947452,31
CC(C(=O)NCc1ccccc1)NCc1ccccc1,,,,,,0
O=C1c2ccccc2C(=O)c2c1ccc(c2O)O,,1,0.0,0.9440332857303637,0.9440332857303637,3
OS(=O)(=O)O.OC[P+](CO)(CO)CO,,0,0.6254349209989388,0.27991270321643363,0.9053476242153725,6
Oc1cc2ccccc2c(c1)O,,0,0.5468528617828909,0.38286275866279335,0.9297156204456842,24
O[C@@H]1[C@H](O)[C@@H](O)CO[C@H]1N(c1ccc(cc1)[N+](=O)[O-])N=O,,1,0.28396207743738533,0.6687927301694875,0.9527548076068728,3
ClNc1nc(NCl)nc(n1)NCl,,,,,,0
O[C@@H]1CC[C@]2([C@H](C1)CC[C@H]1[C@H]2CC(=O)[C@@]2([C@@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)C,,0,0.8441181499944214,0.15588185000557847,0.9999999999999998,13
N#C/C(=C\C=C\c1ccccc1)/c1ccc(cc1)Cl,,0,0.5203756266009121,0.3448937737506555,0.8652694003515676,15
CCOC(=O)OC(=O)OCC,,0,0.5173635764298058,0.24918316922484757,0.7665467456546533,3
N#CCc1ccc(cc1)Cl,,,,,,0
Cc1cc(C)cc(c1)O,,0,0.6528702101752472,0.30224190442066035,0.9551121145959074,13
OC1C(O)c2cccc3c2c2c1ccc(c2cc3)[N+](=O)[O-],,1,0.0,1.0,1.0,3
Oc1cccc2c1OC(C2)(C)C,,0,0.8568632804083482,0.0,0.8568632804083482,2
CCCCCCC(=O)OCC,,0,0.964291125342411,0.0,0.964291125342411,2
CCC12OC2O1,,1,0.3217297407290851,0.5503552888599882,0.8720850295890733,43
CNNCc1ccc(cc1)C(=O)NC(C)C.Cl,,,,,1.0,1
Cc1ncc[nH]1,,0,0.7524588749675701,0.20195996738724217,0.9544188423548123,52
Nc1ccc(c2c1cccc2)N,,1,0.0,0.975433618406338,0.975433618406338,2
c1ccc(cc1)/C=N/c1snc2c1cccc2,,1,0.4235516856254951,0.44575268916377975,0.8693043747892749,6
COC(C(Cl)Cl)(F)F,,0,0.4708989791456958,0.40213600468098143,0.8730349838266772,9
OC1C=Cc2c(C1O)ccc1c2sc2c1cccc2,,1,0.07978760990305443,0.8953954281759738,0.9751830380790282,54
CCCCCCCC(=O)OC(COC(=O)CCCCCCC)COC(=O)CCCCCCC,,0,0.8567780602562002,0.04176643866869214,0.8985444989248923,21
OC[C@H]1O[C@H](C[C@H]1O)n1cc(O)c(nc1=O)N,,0,0.651125631875549,0.3169269183045849,0.9680525501801338,3
CN1CCOCC1,,0,0.9368147188005719,0.0,0.9368147188005718,3
OCc1ccc(cc1)Cl,,0,0.711628643112829,0.23268678513156768,0.9443154282443966,15
Clc1ccc2c(c1)nc(n2C)N,,1,0.28651292931233774,0.5700789741285841,0.8565919034409218,6
OC(=O)[C@@H](Cc1ccc(c(c1)O)O)N,,0,0.7306455223166706,0.2693544776833295,1.0,4
Nc1ccc(c(c1)C)N,,1,0.13868819039224023,0.8613118096077599,1.0,7
ClCCN(CCCNc1c2CCCCc2nc2c1cccc2)CC,,1,0.0,0.9589164073814449,0.9589164073814449,8
CN(CCNC(=O)n1c2ccccc2c(=O)c2c1cccc2)C,,1,0.13320326132351296,0.7851853768824958,0.9183886382060087,40
COc1nsc2c1ccc(c2)OCC1CO1,,1,0.0,1.0,1.0,3
O=C=Nc1cccc2c1cccc2N=C=O,,,,,0.7586747365603174,1
Cc1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-],,1,0.2381146120001923,0.6275992181207979,0.8657138301209901,15
CCN(CCn1nc2c3c1Sc1cc(Cl)ccc1-c3c(cc2)C)CC,,1,0.061275843153819995,0.8953393627498707,0.9566152059036906,30
Cc1ccnc2c1cccc2,,1,0.3190546651222021,0.6735712066730483,0.9926258717952503,3
OCCN(c1ccc(cc1O)[N+](=O)[O-])CCO,,,,,,0
CCN(c1ccc(cc1)N=Nc1cccnc1)CC,,0,0.9175137088265912,0.0,0.9175137088265912,2
CC(O)C,,0,0.7849492359111311,0.19207295567598928,0.9770221915871204,5
OC1C2OC2c2c(C1O)ccc1c2c(C)cc2c1cc(cc2)C,,1,0.18378745536504856,0.8067440511343458,0.9905315064993943,22
OC1c2cc3ccccc3c3c2c2c1cccc2cc3,,1,0.19277280976710087,0.748718363031433,0.9414911727985339,10
c1ccc2c(c1)[nH]nn2,,0,0.9263271551873699,0.0,0.9263271551873699,2
COCCOCO/N=C\1/C(C)CC(C)(O)C(OC2OC(C)CC(C2O)N(C)C)C(C)C(OC2OC(C)C(C(C2)(C)OC)O)C(C(=O)OC(C(C(C1C)O)(C)O)CC)C,,0,1.0000000000000002,0.0,1.0000000000000002,13
NC(=O)NCC=C,,0,0.5953420447851199,0.2943489160434902,0.8896909608286101,67
[O-][N+](=O)c1ccc(c2c1cccc2)C,,1,0.0,0.9941721935990258,0.9941721935990258,2
O=C1c2cc3ccccc3cc2-c2c1cccc2,,0,0.7266205494467551,0.23773970921190746,0.9643602586586626,4
ClCCN(P1(=O)OCCC(=O)N1)CCCl,,1,0.0,0.9361070962221446,0.9361070962221446,2
c1ccc2c(c1)cc1c(c2)c2Oc2c2c1cccc2,,1,0.0,0.939966010317686,0.939966010317686,8
OCCOCC,,0,0.9187980009631618,0.0,0.9187980009631618,4
CC(=O)Nc1ccccc1,,0,0.6177046190414422,0.2917757558079747,0.909480374849417,22
Cl/C=C/CSCC(C(=O)O)N,,1,0.2350883547270642,0.692062287158299,0.9271506418853632,4
CC(CN1CC(OC1=O)C)O,,0,0.5997770696647194,0.40022293033528034,0.9999999999999999,7
COC(=O)c1csc(c1S(=O)(=O)NC(=O)n1nc(n(c1=O)C)OC)C,,0,0.9331951142549216,0.0,0.9331951142549216,2
[O-][N+](=O)c1ncc2c(c1)c1cc(cc(c1[nH]2)[N+](=O)[O-])[N+](=O)[O-],,1,0.0,0.9598306275633092,0.9598306275633092,21
ClCCN(CCCNc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)CC,,1,0.0,1.0,1.0,18
[O-][N+](=O)OCCN([N+](=O)[O-])C,,1,0.0,0.8019528645424092,0.8019528645424092,5
C/C=C\1/C[C@H](C)[C@](O)(CO)C(=O)OCC2=CC[N@@+]3([C@H]2[C@H](OC1=O)CC3)[O-],,1,0.34929248445791605,0.6507075155420843,1.0000000000000002,3
CCCCON(C(=O)c1ccc(cc1)C)OC(=O)C,,1,0.0,0.9338986728594023,0.9338986728594022,11
COc1c(OC)cc2c(-c3ccc(c(=O)cc3[C@@H](CC2)NC(=O)C)OC)c1OC,,0,1.0000000000000002,0.0,1.0000000000000002,3
COc1cc(C[C@@H]2NCCc3c2cc(O)c(c3)O)cc(c1OC)OC.Cl,,0,1.0,0.0,1.0,6
Clc1ccc2-n3c(CN=C(c2c1)c1ccccc1Cl)nnc3C,,0,0.8921207640673614,0.0,0.8921207640673614,4
OC(CN=N#N)CN=N#N,,1,0.0,0.9827209273327442,0.9827209273327442,2
Fc1cc(cc(c1N)F)c1cc(F)c(c(c1)F)N,,,,,0.8743374746949748,1
CC(=O)N(c1ccc2-c3c(Cc2c1)cccc3)Cl,,1,0.0,0.8373891372619358,0.8373891372619358,4
N#Cc1cc(c2ccncc2)c([nH]c1=O)C,,,,,0.7167362058182685,1
CCOC(=O)NNc1nncc2c1cccc2.Cl,,,,,0.9999999999999999,1
CC(CCCCCCCOP(=O)(Oc1ccccc1)Oc1ccccc1)C,,0,0.9438328267673126,0.0,0.9438328267673125,2
CN(c1nc(C)c(c(n1)O)C)C,,,,,0.8389911873386892,1
COc1c(O)c2OC3C(c2c2c1c1CCC(=O)c1c(=O)o2)C=CO3,,1,0.0,0.9179941534758158,0.9179941534758158,4
OCCN(C(C)(C)C)CCO,,0,0.6483180371934772,0.1809188173163257,0.8292368545098029,9
OC1CC[N+](CC1)(C)C.[Cl-],,0,0.7171121765056366,0.0809150801974508,0.7980272567030875,10
CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1,,0,0.7286121429759024,0.0,0.7286121429759024,3
[O-][N+](=O)c1ccc2-c3c4c(-c2c1)ccc(c4ccc3)[N+](=O)[O-],,1,0.0,0.9386905273854624,0.9386905273854624,2
OCCN(CC(=O)N(C(Cc1ccccc1)(C)C)C)CC(=O)N(C(Cc1ccccc1)(C)C)C,,0,0.7172640917842172,0.09487334521945913,0.8121374370036765,17
Cc1cc2cccc3c2c2c1c1ccccc1cc2cc3,,1,0.12843812433877363,0.8610614341697163,0.9894995585084899,38
O=C1C[C@]2([C@@H]([C@H]1C)C2)C(C)C,,0,0.9999999999999998,0.0,0.9999999999999998,9
OCC(COc1ccc(cc1)C(c1ccc(cc1)OCC1CO1)(C)C)O,,0,0.7157231260408621,0.0,0.7157231260408621,2
O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1)Cl)Oc1ncc(cc1Cl)C(F)(F)F,,0,0.7841917179866085,0.11131422099671574,0.8955059389833243,16
CCc1ccc(cc1)C(c1ccc(cc1)CC)C(Cl)Cl,,0,0.7204122262038601,0.12210811382240049,0.8425203400262605,13
c1ccc2c(-c3ccccc3C3C2O3)c1,,1,0.0,1.0,1.0,3
Clc1ccc(cc1)S(=O)(=O)C,,0,0.9345048117483499,0.0,0.9345048117483499,2
C1Oc2c(O1)cc(cc2)C[C@@H]1CO1,,1,0.1353334033343936,0.6755076491377723,0.8108410524721659,18
[O-][N+](=O)c1cc(N)c(c(c1)S(=O)(=O)O)O,,0,0.5741881964978822,0.23615676607875719,0.8103449625766395,10
CCOC(=O)CNC(=O)[C@H](Br)C,,1,0.47514110298746887,0.524858897012531,0.9999999999999998,2
CCC1OC1c1ccccc1,,1,0.09746627229097456,0.7742734142908603,0.8717396865818349,33
BrCc1ccc(cc1)[N+](=O)[O-],,0,0.64147171437104,0.2528990168336519,0.8943707312046918,4
O=C1OC(=O)c2c1c(Cl)c(c(c2Cl)Cl)Cl,,0,0.47266058762016466,0.4299090133560915,0.9025696009762562,6
OCc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)O,,1,0.3743869705098218,0.5665600000246587,0.9409469705344805,5
COc1c(O)cc2c3c1-c1ccccc1C[C@H]3N(CC2)C,,1,0.36360413210477294,0.6363958678952271,1.0,21
CCCCCCCC[C@H]1CO1,,0,0.5841099264286121,0.38667524732501585,0.9707851737536282,5
O=C1c2ccc3c(c2-c2c1ccc1c2cccc1)cccc3,,1,0.17959269077858414,0.7961326147783939,0.9757253055569781,150
CCCCN(CCC(=O)OC)N=O,,1,0.0,0.9231932717690222,0.9231932717690223,3
C[C@@H]1CC[C@@]2(OC1)O[C@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C,,0,0.6025774698327256,0.3974225301672742,0.9999999999999999,15
[O-][N+](=O)c1ccc2c(c1)oc1c2cc(cc1)[N+](=O)[O-],,1,0.0,0.8435590938563378,0.8435590938563378,34
O=C1CCC2=C3C=CC4(C(C3CCC2=C1)CCC4O)C,,0,1.0000000000000002,0.0,1.0000000000000002,4
O=N#Cc1cc(C)cc(c1)C#N=O,,1,0.0,0.8479858814445409,0.8479858814445409,2
[O-][N+](=O)c1ccc2c(c1)Oc1c(O2)cc(cc1)[N+](=O)[O-],,1,0.08358717577625474,0.8312868920879034,0.9148740678641583,11
CCNCC#CC(OC(=O)[C@@](c1ccccc1)(C1CCCCC1)O)(C)C.Cl,,0,1.0,0.0,1.0,3
COC1CC(OC2C(C)C=CC=C3COCC4C3(O)C(C=C(C4O)C)C(=O)OC3CC(CC=C2C)OC2(C3)C=CC(C(O2)C(CC)C)C)OC(C1OC1CC(OC)C(C(O1)C)O)C,,0,0.7511589728377945,0.24379792823621857,0.994956901074013,16
Cc1c(C)ccc(c1C)C,,0,0.9378668316205111,0.0,0.9378668316205111,2
CCN(c1ccc2c(c1)oc1-c(c2c2ccccc2C(=O)O)ccc(=[N+](CC)CC)c1)CC,,1,0.45103277505411266,0.47290592113452207,0.9239386961886348,22
CC(=O)NN,,0,0.6297473593718548,0.3233571898683297,0.9531045492401845,3
CCOC(=O)COc1cc(c(cc1Cl)F)c1nn(c(c1Cl)OC(F)F)C,,0,0.7919865211510144,0.0,0.7919865211510144,2
O=S(CC(=O)N(c1c(C)cccc1C)Cn1cccn1)CC(=O)O,,0,0.8260388777629244,0.0,0.8260388777629244,3
C=CCN(c1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1[N+](=O)[O-])[N+](=O)[O-])CC=C,,1,0.3320985270622328,0.6085849045454497,0.9406834316076825,22
N#[N+]c1cccc2c1C(=O)c1c(C2=O)cccc1.Cl,,1,0.2757964373347515,0.5467437219678579,0.8225401593026095,15
CCC(=O)OC1(C(C)CC2C1(C)CC(O)C1C2C(Cl)CC2=CC(=O)C=CC12C)C(=O)COC(=O)CC,,0,1.0000000000000002,0.0,1.0000000000000002,11
Clc1c2Oc3c(Oc2c(c(c1Cl)Cl)Cl)c(Cl)c(c(c3Cl)Cl)Cl,,0,0.7542738621570289,0.09800477919547818,0.8522786413525071,8
Oc1c(N=Nc2ccc(cc2)S(=O)(=O)O)c2ccc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,,0,0.5834086947228725,0.38584608733714054,0.9692547820600131,5
O=CC1=C(O)C[C@H]2[C@@](C1)(C)[C@H]1CC[C@]3([C@@H]([C@@H]1CC2)CC[C@]3(C)O)C,,0,0.9974240626925042,0.0,0.9974240626925042,10
Cc1ccc(c(c1)C(=O)O)[N+](=O)[O-],,1,0.05579546710998442,0.8143053322681696,0.870100799378154,15
Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)O,,0,0.8664505879568752,0.0,0.8664505879568752,2
COc1ccc2c(c1OC)nc1c(c2OC)CCO1,,1,0.0,0.9055388653910701,0.9055388653910701,5
O=C(c1ccccc1)OCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1,,0,0.6323954542630482,0.30108672898622707,0.9334821832492753,9
CCNc1cc2oc(=O)cc(c2cc1C)C,,,,,,0
Clc1ccc(c(c1)Cl)NS(=O)(=O)c1cccc2c1nccc2,,0,0.9726949641100752,0.0,0.9726949641100753,5
O=S(=O)(N1C2C1c1ccccc1-c1c2cccc1)Cc1ccccc1,,1,0.0,0.9365375757216998,0.9365375757216998,2
CC(=O)OC/C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)/C,,0,0.6013145014468059,0.398685498553194,0.9999999999999999,5
OCCN(CC(=O)O)N=O,,0,0.47512647678444536,0.38353785405417246,0.8586643308386178,40
CCn1cc(C(=O)O)c(=O)c2c1c(F)c(c1ccncc1)c(c2)F,,1,0.30482024347180237,0.6342040646298845,0.9390243081016869,15
CC(C(=O)OC)CN=N#N,,1,0.10297015118819981,0.629008833417456,0.7319789846056557,7
[O-][N+](=O)c1ccccc1C(=O)O,,1,0.0,0.9385249936988918,0.9385249936988918,2
Cn1cc2c(n1)c(ccc2)[N+](=O)[O-],,1,0.06468269572418507,0.796979290044032,0.8616619857682172,13
Oc1cccc2c1C(=O)c1c(C2=O)cccc1O,,1,0.34687762398868394,0.5531942616871663,0.9000718856758503,8
CC(CCCC1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)C)C)CCCC(CCCC(C)C)C,,0,0.9706360552426085,0.0,0.9706360552426085,4
[O-][N+](=O)NC(=N)N(N=O)CCCCCC,,1,0.0,0.9748278811823821,0.9748278811823821,2
OOC(N=NC)(C)C,,1,0.40749696802677376,0.4702567651806058,0.8777537332073796,71
Oc1ccc2c(c1)c1c(cc2)ccc2c1nc(n2C)C,,1,0.0,0.9733419648525814,0.9733419648525814,5
CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,,0,0.8038664293123986,0.0,0.8038664293123985,8
CN1C=CN(C1/C=N/O)CCOCC#C,,0,0.8526374387000395,0.0,0.8526374387000395,4
CN(C1CCCCC1)C,,0,0.7277533984941208,0.11452686028867523,0.842280258782796,51
Cl[C@H]1O[C@H]1CBr,,1,0.0,1.0,1.0,2
CCCCCCCCCC[N+](CCCCCCCCCC)(C)C.[Cl-],,0,0.8298241120195058,0.05621856068800989,0.8860426727075157,63
O/N=C/c1cccc[n+]1COC[n+]1ccc(cc1)C(=O)N.Cl.Cl,,,,,1.0,1
CCOc1ccccc1C(=O)N,,0,0.5107852734149858,0.34027894271533854,0.8510642161303242,5
OCC12C(C=C(C(=O)C1O)C)OC1C3(C2(C)C(O)C1O)OC3,,0,1.0,0.0,1.0,3
[O-][N+](=O)c1cc(O)c(c(c1)[N+](=O)[O-])C,,1,0.1415645238924465,0.7913697215867855,0.932934245479232,34
Nc1sc2c(n1)cc(c(c2)Cl)Cl,,0,0.7698705557904004,0.16300513446142095,0.9328756902518214,7
Oc1ccc(c2c1C(=O)c1ccccc1C2=O)O,,1,0.04183345228757316,0.8809640605805504,0.9227975128681235,20
CC1=C(C)C(=O)C(=C(C1=O)C)C,,0,0.7865761788501827,0.0,0.7865761788501827,2
O=C1C=CC(=O)c2c1c(O)c(c(c2O)Cl)Cl,,1,0.0,0.7700146421229968,0.7700146421229968,2
CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,,0,0.9682006706772559,0.0,0.9682006706772559,2
NCCN,,0,0.8513034490638529,0.10757014853322831,0.9588735975970812,9
CCOc1ccc(cc1N)N,,1,0.21822554170501104,0.6656908045264714,0.8839163462314825,20
CCCCC(C(C(OC(=O)CC(C(=O)O)CC(=O)O)CC(CC(CCCCC(CC(C(N)C)O)O)O)C)OC(=O)CC(C(=O)O)CC(=O)O)C,,0,0.9983496745209296,0.0,0.9983496745209296,4
Oc1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1,,1,0.0,0.9514522378065785,0.9514522378065786,5
C/C=C\C=C,,0,0.6244370489277355,0.34655032465617236,0.9709873735839079,165
[O-][N+](=O)c1ccc(cc1)S(=O)(=O)Nc1ccccn1,,,,,0.786265572973183,1
CNC(=O)Oc1cc(C)c(c(c1)C)SC,,,,,,0
CCOP(=S)(Oc1ccc(cc1)S(=O)C)OCC,,0,0.6457831028024161,0.14868781374033657,0.7944709165427527,5
CC1=CC(O)C2CC1C2(C)C,,0,0.9999999999999999,0.0,0.9999999999999999,2
ClC(C(=O)N1CCN(C1=O)c1ncc(s1)[N+](=O)[O-])Cl,,,,,0.715571268714963,1
ClCCN(CCCNc1c2ccc(cc2nc2c1nc(OC)cc2)Cl)CC.Cl.Cl,,1,0.0,1.0000000000000002,1.0000000000000002,18
[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])C,,1,0.0,0.9453202099496427,0.9453202099496427,3
O[C@H]1C[C@@H](O)C(=C)/C(=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](CC[C@H](C(C)C)O)C)C)/C1,,0,0.6226299374042323,0.34503475065362477,0.9676646880578571,11
OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,,0,0.8975254421368554,0.0,0.8975254421368554,6
CCNc1nc(NCC)nc(n1)Cl,,,,,0.7471060867565033,1
C=C[C@H](c1ccc(cc1)OC)OC(=O)C,,,,,0.7682088005976683,1
CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],,1,0.12476632740052995,0.7434947191796046,0.8682610465801345,14
c1ccco1,,0,0.9668543537485489,0.0,0.9668543537485489,3
[O-][N+](=O)/C=C/c1ccccc1,,1,0.16382309350365187,0.7179181059854383,0.8817411994890902,27
OC(=O)c1c(Cl)cccc1Cl,,0,0.8066321426084819,0.12102756096280286,0.9276597035712848,23
COC(=O)c1ccco1,,0,0.6238190652364559,0.13767867844349593,0.7614977436799518,11
NC(=N)C(/N=N/C(C(=N)N)(C)C)(C)C.Cl.Cl,,,,,1.0000000000000002,1
Cc1ccc(c(c1)C)NC(=O)C(C(=O)C)N=Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N=NC(C(=O)Nc1ccc(cc1C)C)C(=O)C,,0,0.5380192758629907,0.4402367149552072,0.9782559908181979,80
COCC1OC(=O)N(C1)c1ccc2c(c1)sc(n2)C(CCC#N)O,,,,,,0
OC1C(O)c2cccc3c2c2c1cc1ccccc1c2cc3,,1,0.35428302564626873,0.6390634027524341,0.9933464283987029,14
OCCNC(=O)c1c(C)[n+]([O-])c2c([n+]1[O-])cccc2,,,,,,0
CCCn1c(OCCC)nc2c(c1=O)cc(cc2)I,,,,,,0
[O-][N+](=O)c1cc(N=[N+](c2cc(cc(c2C)[N+](=O)[O-])[N+](=O)[O-])[O-])c(c(c1)[N+](=O)[O-])C,,0,0.6446547354075074,0.3506586805980569,0.9953134160055642,3
[O-][N+](=O)C1c2ccccc2C(=O)c2c1cccc2,,1,0.22631229376914025,0.6230391969632366,0.8493514907323767,11
COc1c(Cl)cc(c(c1C(=O)O)Cl)O,,0,0.5930736912324688,0.19340004943725467,0.7864737406697234,4
CC(=O)ON(c1ccc(cc1)c1ccccc1)C(=O)C,,1,0.0,0.8594147144295146,0.8594147144295146,2
Nc1ccn(c(=O)n1)[C@@H]1CC[C@@H](O1)CO,,0,0.48753194145721734,0.32641059098331215,0.8139425324405295,5
CC(=O)[C@H](C(=O)Nc1ccccc1)/N=N/c1ccc(cc1Cl)c1ccc(c(c1)Cl)/N=N/[C@@H](C(=O)Nc1ccccc1)C(=O)C,,1,0.4815209095189057,0.49764812020693594,0.9791690297258416,59
COc1ncc(c2n1nc(n2)S(=O)(=O)Nc1c(F)cccc1F)F,,,,,0.9198932212382136,1
CCCCCCCCCCCCCC(=O)N(c1ccc2-c3c(Cc2c1)cccc3)O,,1,0.0,0.9567987798175557,0.9567987798175557,2
OCC[C@H](CCC=C(C)C)C,,0,1.0,0.0,1.0,6
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc(n1)C(=O)N,,0,0.554180320621449,0.3009477928996692,0.8551281135211182,11
C/C=C\1/CC(C)C(C)(OC(=O)C)C(=O)OCC2=CCN(CCC(OC1=O)C2=O)C,,0,0.6183601518533963,0.25134755348814913,0.8697077053415455,57
CCc1ccccc1NC(=O)c1csc(c1)[N+](=O)[O-],,1,0.0,0.9571408633280365,0.9571408633280365,4
Nc1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],,1,0.2090896723783201,0.650142561305407,0.8592322336837271,8
CO/N=C(\c1ccccc1COc1ccccc1CO)/C(=O)O,,0,0.9592083927093783,0.0,0.9592083927093783,3
Nc1ccc2c(c1)scn2,,0,0.4711472351806393,0.4103910903649106,0.8815383255455499,34
c1cc2ccc3c4c2c(c1)ccc4cc1c3C=C[C@@H]2[C@H]1O2,,1,0.0,0.988341581262143,0.988341581262143,8
O=C(C1C(=O)NC(=S)NC1=O)Nc1ccccc1,,,,,0.7088087555235453,1
OC1C=Cc2c(C1O)c([N+](=O)[O-])c1c(c2)cccc1,,1,0.05894459213812067,0.8389169259742829,0.8978615181124036,14
CN(c1ccc(cc1)/N=N/c1ccc2c(c1)cn[nH]2)C,,1,0.0,1.0,1.0,2
CC(c1ccc(cc1)OC[C@@H]1OC1)(c1ccc(cc1)OC[C@@H]1OC1)C,,0,0.6581032065681472,0.15734887603606823,0.8154520826042154,5
CC(=O)CCl,,1,0.0,0.9361517918667663,0.9361517918667662,5
COC1(NC(=O)CSCC(C(=O)O)N)C(=O)N2C1SCC(=C2C(=O)O)CSc1nnnn1C,,0,0.6346879666194573,0.25240218927220515,0.8870901558916623,44
c1ccc2c(c1)c(OC[C@H]1CO1)ccc2,,1,0.0,1.0,1.0,6
CN(c1ccc(cc1)N)C,,1,0.27540550888388193,0.5826055909491242,0.858011099833006,15
O=CC1=C2C=C(C)OC=C2[C@H]([C@@](C1=O)(C)O)O,,,,,0.7373257577202496,1
CC(c1cc(ccc1OP1OC[C@]2(CO1)COP(OC2)Oc1ccc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)(C)C,,0,0.8863522717891649,0.11364772821083519,1.0,8
C[C@H](C(=O)N)Br,,0,0.5179323875781493,0.4820676124218505,0.9999999999999999,115
O=C1C=Cc2c3c1ccc1c3c(cc2)C(=O)C=C1,,1,0.31767216793628705,0.6818866536406001,0.9995588215768872,12
CC(COC(=O)Cc1ccccc1)C,,,,,0.7404021660823987,1
CCOC(=O)C1=C(C)N=C(C(=C(OCC2COC3(O2)CCCC3)O)C1c1cccc(c1)Cl)C,,0,0.5277397803563535,0.2754475285972873,0.8031873089536408,130
COc1cccc2c1C(=O)c1c(O)c3[C@@H](O[C@H]4C[C@H](N)[C@@H]([C@@H](O4)C)O)C[C@](Cc3c(c1C2=O)O)(O)/C(=N/NC(=O)c1ccccc1)/C,,1,0.03829005031065666,0.9140995935017381,0.9523896438123945,25
NN[C@](C(=O)O)(Cc1ccc(c(c1)O)O)C,,0,0.5610139237192596,0.43898607628074054,1.0,9
CC(C(=O)Nc1ccccc1)Br,,0,0.4463357838105595,0.3881595133907191,0.8344952972012786,11
CC(=O)C1=C(O)C2N(C1=O)C(C1C2c2c[nH]c3c2c(C1)ccc3)(C)C,,0,0.626445845851729,0.36199367043348196,0.9884395162852111,27
O=C(C1CCC2C(C1)O2)OCC1CCC2C(C1)O2,,1,0.0,0.8195815224202806,0.8195815224202807,2
S=C=NCCc1ccccc1,,,,,0.7580697696530038,1
Cc1ccc(cc1)S(=O)(=O)OCc1ccc(cc1)[N+](=O)[O-],,0,0.8227154649047217,0.0,0.8227154649047217,2
[O-][n+]1cccc2c1cccc2,,1,0.3869431418710416,0.5455382408578766,0.9324813827289182,49
C[C@H]([C@H](O)C)O,,0,0.8030032360762613,0.19699676392373858,1.0,5
Cc1ccc(cc1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1,,1,0.0,0.9654149663083685,0.9654149663083685,6
NCc1ccc(cc1)CN,,,,,0.753488669653492,1
CCN([N+](=O)[O-])CCO[N+](=O)[O-],,1,0.0,0.8702930445625818,0.8702930445625818,4
C/C=C\C=O,,1,0.4951665636288502,0.5048334363711499,1.0,6
ClC1=C(Cl)C(=O)OC1,,1,0.1779701271377658,0.6735789232930156,0.8515490504307813,33
COC(=O)[C@@H]1c2cc3c(c(c2[C@H](C[C@]1(O)CC)O[C@@H]1O[C@@H](C)[C@@H]([C@H](C1)N(C)C)O)O)C(=O)c1c(C3=O)c(O)ccc1O,,1,0.03846442265880365,0.9507639166417416,0.9892283393005453,26
c1ccc2c(c1)c(OC[C@H]1CO1)ns2,,1,0.0,1.0,1.0,2
O=C1CCC(N1)C(=O)NC(C(=O)N1CCCC1C(=O)N)Cc1nc[nH]c1,,0,1.0,0.0,1.0,3
BrCc1ccc(cc1)Br,,0,0.81992143364247,0.0,0.81992143364247,2
CNC(=O)C1=NN=C([CH]1)Br,,0,0.7849728396858053,0.0,0.7849728396858053,3
O=C(OC[C@H]1CO1)CCCCCC(C)(C)C,,0,0.7076448759092173,0.17836816981862008,0.8860130457278375,11
OCCOc1ccccc1,,0,0.46065730721526793,0.39844213732623546,0.8590994445415033,19
OC1COC2(C1CC(=O)C2(O)Cc1cn(c2c1cccc2)C)O,,,,,0.8905403632490445,1
O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2)O)C,,1,0.17748313018519465,0.7119585358801419,0.8894416660653366,29
Oc1nncc2c1cccc2,,1,0.3834764473065714,0.5657765802179925,0.949253027524564,5
OC(COc1cccc2c1OCC(C2)O)CNC(C)C,,0,0.9323585048028717,0.0676414951971285,1.0000000000000002,14
OC1C(O)C=Cc2c1cc1ccc3c4c1c2ccc4ccc3O,,1,0.04183049602487529,0.9307855600632264,0.9726160560881018,23
CCCN(S(=O)(=O)c1ccc(cc1)C(=O)O)CCC,,,,,,0
Fc1ccc2-c3c(-c4c2c1ccc4)ccc1c3cccc1,,1,0.2237753111897568,0.7760547154416587,0.9998300266314154,13
ONc1ccc(c(c1)[N+](=O)[O-])C,,1,0.22459073210522357,0.6556931010309571,0.8802838331361807,12
Brc1cc2c(c(c1O)Br)Oc1c(C32OS(=O)(=O)c2c3cccc2)cc(c(c1Br)O)Br,,0,0.6878312514222545,0.19148594941533265,0.8793172008375871,5
Nc1ccc2c(n1)cccc2,,1,0.2405691518314747,0.7182222424199335,0.9587913942514084,4
[O-][N+](=O)c1cnc(s1)NC(=O)NCCCl,,1,0.0,0.9543460006184684,0.9543460006184684,2
COC(=O)[C@H](N(c1c(C)cccc1C)C(=O)CC(=O)O)C,,0,0.9999999999999999,0.0,0.9999999999999999,7
Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1,,1,0.2009645941657359,0.6995269677636904,0.9004915619294263,30
Oc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1,,1,0.14891383095715477,0.8406886741001078,0.9896025050572625,40
Nc1ccc(c(c1)Cl)C.Cl,,1,0.33584371140602165,0.6641562885939784,1.0,46
O=c1n(C[C@@H]2OC2)c(=O)n(c(=O)n1C[C@@H]1OC1)C[C@@H]1OC1,,,,,0.7624634988461125,1
CN(CCN(c1ccccn1)Cc1cscc1)C,,0,1.0,0.0,1.0,3
c1ccc2-c3c(Cc2c1)ccc1c3c2ccccc2cc1,,1,0.0,0.9762662571789951,0.976266257178995,13
CCc1c2ccc3c(c2c(c2c1cccc2)C)cccc3,,1,0.20524612509457424,0.786792306808696,0.9920384319032705,20
N#C/C(=C\c1ccccc1Br)/C(=O)OC,,,,,,0
C=CCC[C@H]1CO1,,0,0.6494196787123485,0.35058032128765154,1.0,3
COc1nccc(c1S(=O)(=O)O)C(F)(F)F,,0,0.8711752608936522,0.09105854217911036,0.9622338030727626,10
Brc1ccc2c(c1)c(N)c1c(n2)cccc1,,1,0.0,0.9082117683338317,0.9082117683338317,10
N#N=Nc1ccc2c(c1)c(Nc1ccc(cc1)NS(=O)(=O)C)c1c(n2)cc(cc1)N=N#N,,1,0.0,0.9957658782626342,0.9957658782626343,10
O=c1c2cccc3c2c2c1cccc2cc3,,1,0.30467801202962813,0.6194082342797059,0.924086246309334,19
Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@H]([C@H]1O)O)O)c1ccc(c(c1)O)O,,0,0.5677021817035918,0.41520180405922963,0.9829039857628215,7
Nc1cc([N+](=O)[O-])c(c(c1C)C)N,,1,0.3104719097311975,0.6174335352596776,0.9279054449908751,3
OCc1ccccc1[N+](=O)[O-],,0,0.487568284255555,0.4068537822489162,0.8944220665044712,73
Oc1c(O)cccc1O,,1,0.4356888678615785,0.47927940800211993,0.9149682758636984,13
Cc1cc(ccc1/N=N/c1c(O)c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)C)/N=N/c1c(O)c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,,1,0.45355328020682384,0.546446719793176,1.0,11
OC1=C/C(=N\c2ccc(cc2)[N+](=O)[O-])/C(=O)C=C1c1nnc(s1)NC(=O)c1ccccc1,,1,0.19051003864339694,0.6198405009733519,0.8103505396167489,47
COc1nsc2c1ccc(c2)[N+](=O)[O-],,,,,0.8514751449133116,1
ClC1=CC(=O)C(C1=O)(Cl)Cl,,1,0.2174540229527547,0.7086886584566878,0.9261426814094424,9
Oc1ccc2c(c1)c1ccccc1c1c2cc2ccccc2c1,,1,0.12825054174049894,0.8622432685128688,0.9904938102533678,31
Nc1c(C)cccc1N,,1,0.24541816152592258,0.7064577171409068,0.9518758786668292,4
CO[C@H]1[C@@H](N)C[C@@H](O[C@H]1C)O[C@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(OC)ccc2)C(=O)CO,,1,0.039900671257567175,0.9600993287424328,1.0,25
COc1cc2Cc3cc(C)cc(c3C(=O)c2c(c1)O)O,,1,0.3807117102804527,0.496374218561895,0.8770859288423476,7
BrC(C1=C(Br)C(=O)OC1)Br,,1,0.0,0.8862854292311358,0.8862854292311358,8
NC(=O)C(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,,0,0.6608821966401465,0.23828388408043313,0.8991660807205797,22
CSCCl,,1,0.36168306839816305,0.5397172259788502,0.9014002943770134,98
ClCCNCCCNc1c2ccccc2nc2c1ccc1c2nccc1,,1,0.0,0.9999999999999998,0.9999999999999999,11
Nc1ccc(c(c1)S(=O)(=O)O)/C=C/c1ccc(cc1S(=O)(=O)O)N.[Na+].[Na+],,0,1.0,0.0,1.0,2
O=CC1C(=CCC2C1(C)CCC1C2(C)CCCC1(C)C)C=O,,0,0.7825293590759639,0.11693445183636876,0.8994638109123326,84
[O-][N+](=O)c1ccc(o1)/C=C/C(=O)NCCCC,,1,0.0,0.9753570653260528,0.9753570653260528,4
C1CN=C(N1)c1ccc(cc1)c1[nH]c2c(c1)ccc(c2)C1=NCCN1,,,,,0.7599795499541036,1
O=c1cc(C)c2c(o1)cc1c(c2)C2(C(O1)(C)OO2)C,,1,0.0,0.7780624027904836,0.7780624027904836,3
CC(CCCC(C1CCC2C1(C)CCC1C2CC(C2(C1(C)CCC(C2)O)O)O)C)C,,0,0.6238697178091436,0.34053798206517755,0.9644076998743212,23
Nc1ncc2c(n1)nc[nH]2,,0,0.6583345740814275,0.3168930418110291,0.9752276158924564,25
CCN(c1ccc(cc1)N=Nc1ccc(cc1Cl)[N+](=O)[O-])CC[N+](C)(C)C,,1,0.0,0.89388227237301,0.89388227237301,8
O[C@@H]1[C@H]2O[C@H]2c2c([C@H]1O)ccc1c2c(C)cc2c1cccc2,,1,0.15230949955454975,0.84769050044545,0.9999999999999999,27
ClCCCC(=O)N(c1snc2c1cccc2)CC,,1,0.3209218238401888,0.6331567259284926,0.9540785497686813,3
CC(=O)Nc1ccc(cc1)Cc1ccc(cc1)NC(=O)C,,0,0.5535043612709694,0.36449626950855163,0.9180006307795211,8
O=C1CC[C@H](N1C)c1cccnc1,,0,1.0,0.0,1.0,5
CCCC(=O)Nc1ccc(c(c1)C(=O)C)OC[C@@H](CNC(C)C)O.Cl,,0,1.0000000000000002,0.0,1.0000000000000002,5
Clc1ccc(c(c1)Cl)COC(=O)c1cccc2c1nccc2,,0,0.9438076231488098,0.0,0.9438076231488098,5
BrCCOC(=O)C(=O)OCCBr,,,,,0.7113767752310024,1
NCC1(C)CC(N)CC(C1)(C)C,,0,0.7646994908790592,0.235300509120941,1.0000000000000002,4
Nc1cnc2c(c1)c1ccccc1cc2,,1,0.062386170539135,0.8918487440559945,0.9542349145951294,75
OCc1ccc2-c3c(-c4c2c1ccc4)cccc3,,0,0.7202612456048512,0.24633804668318468,0.9665992922880358,4
OC1c2ccccc2-c2c(C1O)c(Br)c1c(c2)cccc1,,1,0.21210482815986229,0.7111321368175594,0.9232369649774218,107
Nc1c2ccccc2nc2c1cccc2.Cl.O,,1,0.1978168142445675,0.8021831857554327,1.0000000000000002,5
[O-][N+](=O)c1cccc(c1)NS(=O)(=O)c1cccc2c1nccc2,,0,0.8055006963677436,0.153905037847247,0.9594057342149905,11