CID,SMILES,pEC50
10021362,Oc1ccc2c(c1)OC[C@@H](N1CCC(O)(c3ccc(F)cc3)CC1)[C@H]2O,4.925066593428477
10044526,CCCCCCCCCCn1cc[n+](C)c1.F[P-](F)(F)(F)(F)F,5.614626127183768
100524,COP(=S)(NC(C)C)Oc1ccc(C)cc1[N+](=O)[O-],4.513741005673484
10068207,Cc1oc2c(NC(=O)c3c(Cl)cccc3Cl)cccc2c1C(C)(C)O,5.963730504257184
10090,CCC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1,4.775065717626766
10113978,Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O,5.5750693855501225
10126299,COc1ccc(-c2nc3ccc(C4=NNC(=O)CC4C)cc3[nH]2)cc1.Cl,4.875065606358234
10145345,CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)=O)c2cc(C(F)(F)F)ccc2N1C(=O)OC(C)C,6.113734940970243
10158453,CC(=O)Oc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2.Cl,4.575066120558585
10159191,CC(C)(C)c1csc(-c2cc3cc(OCc4ccccc4CC(=O)O)ccc3o2)n1,4.213741341566504
10160166,O=C(O)c1cccc(N(Cc2cccnc2)c2ccc(OC(F)F)c(OC(F)F)c2)c1,4.363741849015041
10201497,COc1ccc(C(=O)Nc2nc3ccccc3c(NCc3ccccc3)c2C#N)cc1,5.113740584126473
10206,COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc4c(c3Oc3cc5c(cc3OC)CCN(C)[C@@H]5C2)OCO4)CCN1C,5.025064811878647
10207,O=C1c2cccc(O)c2C(=O)c2c(O)cc(CO)cc21,5.06374268759272
10219,CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21,8.075720713938118
10220256,COC1=CC(=O)O[C@@H](CCc2ccccc2)C1,4.196368109166611
10226,O=[N+]([O-])c1cc([N+](=O)[O-])c2ccc(S(=O)(=O)O)cc2c1O,4.616398244574182
10233356,CCc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2CN2CCN(c3ccc(OC)cc3)CC2)ccc1OCC(=O)O,4.313741892380999
10234,CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)C=C(C)C,4.213741341566504
10236,O=C1c2ccccc2C(=O)C1(O)O,4.211538190213347
10250129,CCCCCCCCCCCCn1cc[n+](C)c1.F[P-](F)(F)(F)(F)F,5.413739101376321
10254,Cc1cc(C)c(C=O)c(C)c1,4.363741849015041
10288,Cc1cc(O)c2c(O)c3c(O)cccc3cc2c1,4.925066593428477
10303,CN(C)c1ccc(N=Nc2ccccc2C(=O)O)cc1,4.663742450270192
10308,c1ccc2c(c1)CCc1ccccc1N2,4.211538190213347
10313,O=C(NO)c1ccccc1,4.534923642510017
10316,[O-][N+](=Nc1ccccc1)c1ccccc1,4.663742450270192
10332,Cc1ccc(N)c(N)c1,4.888079052252182
10342051,CC(C)[C@H](C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1,5.3641846271024765
10345790,CN1C(=O)N(c2ccccc2Br)Cc2cnc(Nc3ccc4c(c3)OCC(CO)O4)nc21,7.812479279163536
10377,CCCCCc1cc(O)cc(O)c1,4.362859537229626
10407399,CC(C)(O)c1ccc(CNC(=O)c2cccnc2Oc2ccc(F)cc2)cc1,4.263741378223658
10411334,CCCCCCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,4.563299987615404
104143,COc1cc(S(=O)(=O)Nc2ccccc2)c(OC)cc1N,4.563741914109963
10452,C1CSCCS1,4.567287194874613
10453,C=CC(C)(O)CCCC(C)CCCC(C)CCCC(C)C,4.615954985269738
10455790,O=C(N[C@@H]1N=C(c2ccccc2F)c2cccc3c2N(CC3)C1=O)c1cc2ccccc2[nH]1,4.975067132581311
104677,N#CSc1ccc(N)c([N+](=O)[O-])c1,4.911098809247763
10470544,CC(C)CCCCCCc1ccc(OCCOCCO)cc1,4.012214454514629
10474,[Ag+].[C-]#N.[C-]#N.[K+],5.713745679171209
104741,C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O,5.245929373884199
10483134,CCN1CCC2(CC1)COc1cc3c(cc12)N(C(=O)c1ccc(-c2ccc(-c4nnc(C)o4)cc2C)cc1)CC3.Cl,5.398907390506103
104865,COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO,5.037533083713921
10509,O=[N+]([O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],4.209796458144897
10522,CCOC(=O)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,4.559344330301688
10531,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,4.975067132581311
10541,COP(=O)(OC)OC,4.21022051670034
10560335,C[n+]1ccn(Cc2ccccc2)c1.[Cl-],4.515510821060017
10568,IC(I)=C(I)I,5.3137392092238045
1057,Oc1cccc(O)c1O,4.217731671282107
10607,COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC,6.082128753237799
10616,CCCCN(CCCC)C(C(N)=O)c1ccc(OC)cc1,4.925066593428477
10635,C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,4.49104167004073
10646,c1ccc2c(c1)Sc1ccccc1N2CCN1CCCC1,4.59999938302362
10660,CN(C)CCOC(c1ccccc1)c1ccccc1.Cn1c(=O)c2[nH]c(Cl)nc2n(C)c1=O,4.210659062006365
10680,O=c1cc(-c2ccccc2)oc2ccccc12,4.44006981139892
10698,Cc1cc(C)c(O)c(C)c1,4.513741005673484
10724,O=C1CCCc2ccccc21,4.4093431530046265
107377,CCCCC(CC)COC(=O)c1ccc(O)cc1,4.389626057967835
10754,Cl.Cl.Nc1ccc(-c2ccc(N)cc2)cc1,5.967018806902632
10757,O=C(CCl)c1ccccc1,4.207595001681225
107641,CCC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1,5.325065411861049
10771,Cl.Nc1ccc(N=Nc2ccccc2)c(N)c1,5.773090915034518
107720,COC(=O)N(C(=O)N1CO[C@@]2(C(=O)OC)Cc3cc(Cl)ccc3C2=N1)c1ccc(OC(F)(F)F)cc1,5.77853359778526
10788,CN1CSC(=S)N(C)C1,5.265072220352954
10789,O=c1cccccc1O,4.155417214689978
107926,CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1c(Br)cccc1-2,4.837533240580719
10793,O=C(CCl)CCl,4.230910639704691
107930,CN1CCc2cc(Cl)c(O)cc2[C@H]2c3ccccc3CC[C@@H]21,5.650004100737144
108005,O.O.[Na+].[Na+].[O]=[Cr](=[O])([O-])[O][Cr](=[O])(=[O])[O-],5.014627423095619
108092,CCN(CC)CCOc1ccc(Cc2ccccc2)cc1,4.987535053433165
10824,COc1cccc(N)c1,4.660659879554446
10830,Cl.O=C(Nc1ccccc1)OCC(CN1CCCCC1)OC(=O)Nc1ccccc1,5.625068446021812
108381,CC(C)C1OCCN1CCOC(=O)NCCCCCCNC(=O)OCCN1CCOC1C(C)C,4.46374213260075
10867,c1ccc(CSCc2ccccc2)cc1,4.565068802830366
10868,C(=NC1CCCCC1)=NC1CCCCC1,4.237419714410724
10885665,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1,5.549997369826814
10891,Cc1ccc(N)cc1.Cl,5.361101600800329
108938,Cc1cc(-c2ccc(N)c(C)c2)ccc1N.Cl.Cl,4.2089061264197305
108956,C=CC(=O)OCC(CO)(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)COC(=O)C=C,5.719057594001302
10937610,CCOC(=O)C1=NN(c2ccc(Cl)cc2Cl)C(C)(C(=O)OCC)C1,4.263741378223658
10941,Cl.Cl.Nc1cccc(N)c1,4.264625490520488
10958189,Cc1ccc(C(C)NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)cc1,4.665512069609844
11048796,CO/N=C(/C1=NOCCO1)c1ccccc1Oc1ncnc(Oc2ccccc2Cl)c1F,4.564182698664548
11057,CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1.[Cl-],5.615951397971382
110635,CN1CC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@@H]2C1=O,5.0999990348465305
11065,CN(C)CCC=C1c2ccccc2CCc2ccccc21.Cl,4.713741185950628
11080,S=C=Nc1cccc2ccccc12,4.968175620256217
11088,Cc1cc(OI)c(C(C)C)cc1-c1cc(C(C)C)c(OI)cc1C,4.662533361958722
11091168,COc1cc(OC)nc(NC(=O)NS(=O)(=O)Nc2ccccc2C(=O)N(C)C)n1,4.363741849015041
11097730,O=C(O)C1(C(=O)Nc2ccc(Cl)cc2Cl)CC1,4.613741880501372
11112,NNC(=O)c1cccnc1,4.5624190670531615
11127402,CC1(C)C2=CCCC(C)(C)[C@]23CC[C@H]1C3,4.263741378223658
11140605,CCc1cccc(C)c1N(C(=O)CCl)[C@@H](C)COC,5.113740584126473
11159021,O=C(NCc1ncc(C(F)(F)F)cc1Cl)c1c(Cl)cccc1Cl,5.913746976182839
11167,CN=C=S,4.5097815838845285
11173,CC(C)=CCO,4.203248100239414
11181836,CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,5.464187062461107
11193251,Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1NC(=O)c1cccc(I)c1C(=O)NC(C)(C)CS(C)(=O)=O,4.86114176036762
11219835,O=C(O)c1cccc(-c2noc(-c3ccccc3F)n2)c1,8.221848749616356
11232,Cc1cccc(OP(=O)(Oc2cccc(C)c2)Oc2cccc(C)c2)c1,4.513741005673484
11254899,CCCC[n+]1ccc(C)cc1.F[P-](F)(F)(F)(F)F,5.263300792409972
11273,C[C@]12CCC(=O)C(O)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,4.263741378223658
11285653,CO/C=C(/C(=O)OC)c1ccccc1COc1cccc(C(F)(F)F)n1,4.464183268518721
11289,COc1ccc(C(Cl)=C(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1,4.515955116499252
11294,CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1.[Cl-],5.675059397985098
113124,CCOc1cc(OCC)c(C(C)=O)cc1OCC,4.571753405738716
11317,Cc1ccc2ccccc2c1C,4.303681187666318
11346,CC(=O)c1ccccc1[N+](=O)[O-],4.521303668322972
11356,Cc1ccc([N+](=O)[O-])c(N)c1,4.174450557514287
11368,CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1.Cl,4.625066614332372
11375816,CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC.[Cl-],5.561980067953677
11381,Oc1cccc(-c2ccccc2)c1,4.313741892380999
11402127,O=[N+]([O-])O.O=[N+]([O-])O.[Cd],6.363712747901487
114129,C=CC(C)(C)CC(=O)OC,4.162418505481773
11442,C=CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)CC1=O,4.988315394670535
11443,Cc1ccc(N=C=O)cc1N=C=O,4.215068332071345
11460221,CCCCCCCCn1cc[n+](C)c1.F[B-](F)(F)F,4.6641831774021885
11461044,CCCCCCCCCCn1cc[n+](C)c1.F[B-](F)(F)F,5.361980234440423
11463,CC1=CCC(=C(C)C)CC1,4.363741849015041
11487,c1ccc(Nc2ccccc2)cc1,4.2141834584268265
11488,c1cc[c]([Hg][c]2ccccc2)cc1,4.963742489368245
115157,C=CC(=O)OCCOCC(CC)(COCCOC(=O)C=C)COCCOC(=O)C=C,4.5460383409682175
115367,Cl.O=C1[C@H]2CCCC[C@H]2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1,5.087533751503125
11556711,CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1,7.424812155072339
11571,Oc1cc(Cl)cc(Cl)c1,4.159343854800045
11647992,Cl.O=C(CCCN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1)c1ccc(F)cc1,4.899998417198648
116814,CN(C1CCCCC1)S(=O)(=O)c1ccccc1N,4.563741914109963
11683,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,4.563741914109963
11723708,CC(C)c1cccc(C(C)C)c1N1C(=O)c2ccc(O)cc2C1=O,4.563741914109963
11728,CN(C)C(=S)[S-].C[NH2+]C,4.916999330423467
117291,CCCCC(CC)COC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)OCC(CC)CCCC,4.77431604244209
11742,CC(C)(c1ccccc1)c1ccc(O)cc1,4.64051419041262
11746,O=C(O)C(Br)CBr,4.206287124938448
117549,CCCCCC1=CCCC1=O,4.2049824787873815
1176,NC(N)=O,5.037895963349777
11761,Cc1cccc([N+](=O)[O-])c1[N+](=O)[O-],4.338697602644311
11764,O=[N+]([O-])c1cccc2cccc([N+](=O)[O-])c12,4.511978373289141
117640,CC(C)(C)OC(=O)c1ccc(O)cc1,4.563741914109963
11767,O=[N+]([O-])c1c2ccccc2cc2ccccc12,4.663742450270192
11769,O=[N+]([O-])c1ccc2c3c(cccc13)CC2,4.263741378223658
11774,c1cc[c]([Bi]([c]2ccccc2)[c]2ccccc2)cc1,4.813741694227632
117746,Cl.Cn1sccc1=O,4.513741005673484
11776,c1ccc(P(c2ccccc2)c2ccccc2)cc1,4.384578903686336
11777,c1cc[c]([Sb]([c]2ccccc2)[c]2ccccc2)cc1,4.263741378223658
11796,O=C1c2ccccc2C(=O)c2cc(O)ccc21,4.763299027252361
11807,CC(C)(N)CO,4.215511089241805
11826859,C=CCOC(=O)C(C)(C)OC(=O)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)ccc1Cl,5.372204158971965
11830,O=[N+]([O-])c1cccc2cccnc12,4.452815006580481
11831,O=[N+]([O-])c1ccc2c(c1)Cc1ccccc1-2,4.288962214060503
118379,CCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS,4.663742450270192
11852,Oc1c(Br)c(Br)c(Br)c(Br)c1Br,4.211098050597789
11859,Oc1cc(Cl)c(Cl)c(Cl)c1,4.536767162531095
11860,Nc1cc(Cl)c(N)c(Cl)c1,4.215514069858237
118703,CCCC1C(CC)=CC(CC)=CN1c1ccccc1,4.613741880501372
118984397,CCCCCCC(C)(C)C(=O)[O-].CCCCCCC(C)(C)C(=O)[O-].[Ca+2],4.313741892380999
119175,Cc1nnc2n1-c1sc(CCc3ccc(CC(C)C)cc3)cc1C(c1ccccc1Cl)=NC2C,5.375068495587422
119182,Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F,6.137534542903801
119193,CCCCCCOc1cc(C)c(O)c(C)c1C,4.45846818160346
11921,O=[N+]([O-])c1ccccc1CCl,8.4089353929735
11933,Cl.Cl.Nc1ccc(-c2ccc(N)c(Cl)c2)cc1Cl,4.762640790974681
119361,OC(Cc1ccccc1Cl)(Cn1cncn1)C1(Cl)CC1,4.46374213260075
119369,Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(N(C)C)c3ccccc32)cc1,6.525055664534612
11937,Nc1ccc2cc3ccccc3cc2c1,4.610014484647303
119442,COc1ccc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC.Cl,5.325065411861049
11953895,O.O.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+4].[N-]=O.[Na+].[Na+],4.525065849114242
11955,NNC(=O)c1ccccc1,4.501951480646388
11957707,Cl.Cn1ccc2cc3c(cc21)CCN3C(=O)Nc1cccnc1,5.16819341287543
11957725,O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.c1cc(CN2CCCCC2)cc(OCCCNc2nc3ccccc3s2)c1,4.962534653340528
119583,CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1.O=C(O)CC(O)(CC(=O)O)C(=O)O,5.087533751503125
11982778,Cc1occc1C(=O)Nc1ccc(C(=O)N2CCC(F)(F)/C(=C\C(=O)N3CCC(N4CCCCC4)CC3)c3ccccc32)cc1.Cc1occc1C(=O)Nc1ccc(C(=O)N2CCC(F)(F)/C(=C\C(=O)N3CCC(N4CCCCC4)CC3)c3ccccc32)cc1.O=C(O)/C=C/C(=O)O,4.719255500523679
11983,O=C1Cc2ccccc2C1,4.213741341566504
11990,Cl.Cl.Nc1ccccc1N,5.75367379248763
12025,O=C1CCCN1,4.159343854800045
12040509,CCCCCCCCCCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,5.359339714261939
12062,Nc1cc(N)cc(C(=O)O)c1,4.46374213260075
12089,NNc1ccc(C(=O)O)cc1,7.357535479757878
12111,Oc1ccc(Cc2ccc(O)cc2)cc1,4.260220446056332
12170,CC(=O)OCc1ccco1,4.216397960042267
12184591,CCCCCCCCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,4.810658500465736
12205,Cl.Cl.Nc1ccc(N)cc1,4.625066614332372
122077,O=C(O)Cn1c(C(=O)Nc2nc(-c3ccccc3Cl)cs2)cc2ccccc21,4.575066120558585
12309460,O=S1OC[C@@H]2[C@H](CO1)[C@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl,4.513741005673484
12310947,ClC1=C(Cl)[C@]2(Cl)[C@H]3[C@H]([C@@H]4C=C[C@H]3C4)[C@@]1(Cl)C2(Cl)Cl,4.4646261189077725
123504,O=C(c1ccc(O)cc1)c1ccc(Cl)cc1,4.604547793354685
12358480,ClC1=C(Cl)[C@]2(Cl)[C@@H]3[C@H]4C[C@H]([C@@H]5O[C@H]45)[C@@H]3[C@@]1(Cl)C2(Cl)Cl,4.932092493114547
123596,CS(=O)(=O)O.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,5.1125325915954125
123924,C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C,4.925066593428477
124087,Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1,4.849999245077862
12472902,O=C(c1ccc(O)c(O)c1)c1ccc(O)cc1O,4.264625490520488
12484,Cc1ccccc1N.Cl,4.263741378223658
12525,CC(=O)[O-].CC(=O)[O-].[Mn+2],4.51001394514961
1252759,CC1=CC[C@H](CC=O)C1(C)C,4.313741892380999
12561,CC(C)c1ccccc1N,4.213741341566504
1269845,O=c1cc[nH]c(=S)[nH]1,4.211098050597789
127150,CCOc1ccccc1O[C@H](c1ccccc1)[C@H]1CNCCO1.CS(=O)(=O)O,4.650000220873455
12797557,CC(C)[C@H](C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccc(OC(F)F)cc1,5.013743456401169
12855,c1ccc(-c2nc3ccccc3[nH]2)cc1,5.013743456401169
12870,Nc1ccc(Cl)cc1C(=O)c1ccccc1,4.213741341566504
12902,CC(C)(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,4.163741729847437
129319,CCNC(=O)NCCCOc1cccc(CN2CCCCC2)c1,4.525065849114242
12932,CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1,5.8137501792209125
12942137,CCCCCCCCCCCCCCN(CCO)CCO,4.913739854908406
129491,O=C(CCCCCCCCc1cccnc1)N1CCC(C=C(c2ccccc2)c2ccccc2)CC1,5.263738986859319
13059052,CC(C)(c1ccc(O)c(-c2ccccc2)c1)c1ccc(O)c(-c2ccccc2)c1,4.613741880501372
13081,CCOP(=S)(OCC)SCSc1ccc(Cl)cc1,4.963742489368245
13089,Clc1ccc(C(c2ccccc2Cl)C(Cl)(Cl)Cl)cc1,4.461098407166648
13097,O=P(c1ccccc1)(c1ccccc1)c1ccccc1,4.563741914109963
13101,CC(C)CC(C)Nc1ccc(Nc2ccccc2)cc1,4.921303987096122
13109,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC,4.646780550252955
13113,CCN(CC)CCC(=O)N1c2ccccc2Sc2ccc(Cl)cc21,4.849999245077862
131535,CC(C)CN(C[C@@H](OP(=O)([O-])[O-])[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1.[Ca+2],5.0
1318,c1cnc2c(c1)ccc1cccnc12,5.086762852210631
13192,O=C=NCCCCCCN=C=O,4.323549663407808
13218777,C[C@H]1[C@H](c2ccc(Cl)cc2)SC(=O)N1C(=O)NC1CCCCC1,5.163739197141513
13254,Oc1ccc(Oc2ccccc2)cc1,4.33670058216692
13263,CCNc1nc(NC(C)C)nc(SC)n1,4.437420042594683
13271,O=[N+]([O-])c1ccc(Nc2ccccc2)cc1,4.412200429518672
13283,Cc1cc(Cc2ccc(N)c(C)c2)ccc1N,4.213741341566504
132916,O=C(N[C@H]1N=C(c2ccccc2F)c2cccc3c2N(CC3)C1=O)c1cc2ccccc2[nH]1,4.72506665764136
132932,COc1ccc(-n2nc(C(F)F)cc2-c2ccc(S(C)=O)cc2)cc1,4.513741005673484
13297,Oc1ccc2ccccc2c1N=Nc1ccccc1,4.513963036414944
133264,CCCCCOc1ccc(C2SC(=O)NC2=O)cc1OCC,4.525065849114242
133621,CCn1ccnc1CC1COc2ccccc2O1,4.575066120558585
13387,CN1CCCC1=O,4.19936676513756
134018,Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O,6.975104039892515
13428,O=[N+]([O-])c1cc(Cl)c(Cl)c(Cl)c1Cl,4.215511089241805
13436,c1ccc(SSc2ccccc2)cc1,4.560659409978213
1345,CCC(C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1,6.303032359255977
13450,CCNc1nc(NC(C)(C)C)nc(SC)n1,4.416628169433029
13514,CC(=O)C(Cl)(Cl)Cl,4.628978341726595
13530,O=C(CCl)C(Cl)Cl,5.0097810590152845
135408753,O=c1[nH]cnc2ccccc12,6.400226060853612
135410,CCC(=O)O[C@]1(C(=O)COC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3(F)[C@@H](O)C[C@@]21C,4.775065717626766
135413523,CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12.O=C(O)CC(O)(CC(=O)O)C(=O)O,4.912532505313562
135430996,CCCOc1ccc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc2c(CC)n(Cc3ccccn3)nc2c(=O)[nH]1,4.963742489368245
135491830,CCC/C(=N\OCC)C1=C(O)CC(CC(C)SCC)CC1=O,4.311098094004257
135492483,CCO/N=C(\CC)C1=C(O)CC(c2c(C)cc(C)cc2C)CC1=O,4.514183493305294
135565635,CC(C)n1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc21,5.425066337915048
135565674,CCCCCCOC(=O)NC(=N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1,4.925066593428477
135659063,CN1CC(=O)N/C1=N/C(=O)Nc1cccc(Cl)c1,4.875065606358234
135749823,CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)nn12.O=C(O)CC(O)(CC(=O)O)C(=O)O,4.625066614332372
13610,N#CC1(O)CCCCC1,4.760657969607905
136122621,CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,4.948857294106919
136122663,CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,5.2500010234416505
13622,COc1cccc(O)c1O,4.597222930389653
136276712,CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(c4c3C2=O)=NC2(CCN(CC(C)C)CC2)N=5)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,6.011761904802935
13690,O=C1CCCCCCCCCCCN1,4.439183733158808
13709,COc1nn(CSP(=S)(OC)OC)c(=O)s1,4.263741378223658
13728,CN(C)C(=O)C(c1ccccc1)c1ccccc1,4.71418399155348
137319701,CC(C)(C)c1cc(/C=C2\SC(=N)NC2=O)cc(C(C)(C)C)c1O.CS(=O)(=O)O,4.513741005673484
13765,CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C,4.837533535736225
13783,CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)OC(C)C,4.213741341566504
13806,CCNc1cc2oc3cc(=[NH+]CC)c(C)cc-3c(-c3ccccc3C(=O)OCC)c2cc1C.[Cl-],5.689621573930651
13816,Cc1cc(-c2ccc(N=Nc3cc(S(=O)(=O)[O-])c4ccccc4c3N)c(C)c2)ccc1N=Nc1cc(S(=O)(=O)[O-])c2ccccc2c1N.[Na+].[Na+],4.711538375418487
13838,C[Si](C)(C)N[Si](C)(C)C,4.217286645624175
138394051,ClC1=C(Cl)[C@]2(Cl)[C@@H]3[C@@H](Cl)[C@H]4O[C@H]4[C@@H]3C1(Cl)C2(Cl)Cl,4.513741005673484
138394832,CN(C)C(=O)C1(N2CCCCC2)CCN(CC[C@@]2(c3ccc(Cl)c(Cl)c3)CN(C(=O)c3ccccc3)CCO2)CC1.Cl,4.693270536873857
13916,O=[N+]([O-])c1c(Cl)cccc1-c1c[nH]cc1Cl,4.849999245077862
13940,O=S1(=O)OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl,4.663742450270192
14138,CCCCCCCOC(=O)c1ccc(O)cc1,4.213741341566504
14178379,O=S(=O)(c1ccc(OCc2ccccc2)cc1)c1ccccc1O,4.213741341566504
14184,CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1.Cl,4.639333860864557
14249,CCCCCCCCCCCC[N+](C)(C)C.[Br-],4.213741341566504
14347,O=C(c1ccccc1)c1ccc(O)cc1,4.2089061264197305
14369,O=C1c2ccccc2C(=O)C1c1ccc(Br)cc1,5.149997413907539
14385,O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(Cl)cc(Cl)c1O,4.963742489368245
14425,CCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1,4.6397106501155685
14503,O=c1ssc(Cl)c1Cl,4.563741914109963
14586,N#Cc1c2ccccc2cc2ccccc12,4.564625524754355
14589,O=C1c2ccccc2CCc2ccccc21,4.254548098389404
14642,CCCCCCCCOC(=O)c1ccc(O)cc1,4.515068401527174
14652,CS(=O)(=O)c1ccc(-c2cn3ccccc3n2)cc1,5.5750693855501225
146540,Cl.Cl.NNCc1ccccc1,4.255851805837459
14708,C[C@]12Cc3nonc3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O,4.525065849114242
14709,CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,4.263741378223658
14716,CCCCC(CC)COP(=O)(Oc1ccccc1)Oc1ccccc1,5.113740584126473
14720269,COCCCOc1ccnc(CS(=O)c2nc3ccccc3[n-]2)c1C.[Na+],5.007754461184536
1474,c1ccc(-c2ccccn2)nc1,4.613741880501372
1483,Oc1c(Br)cc(Br)cc1Br,4.188300342329325
14868,O=C(Nc1ccc(Br)cc1)c1cc(Br)cc(Br)c1O,4.801439528243264
14869,O=C(Nc1ccccc1)c1cc(Cl)ccc1O,4.813741694227632
1489,O=C(O)CCCOc1ccc(Cl)cc1Cl,4.556286519024416
14895,O=[N+]([O-])c1cccc(S(=O)(=O)NCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1,4.862532425718048
14994,CC(C)(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,4.715068706033494
15004,CCCOC(=O)Cc1ccc(OCC(=O)N(CC)CC)c(OC)c1,4.82506550344328
15008962,COc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3[n-]2)c1OC.[Na+],4.611098117932897
150311,O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1,4.525065849114242
15032,CC(=O)[C@H]1[C@H](C#N)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C,4.480107719654399
15096,CCC[CH2][Sn]([Cl])([CH2]CCC)[CH2]CCC,6.3128278954052
15098,CCC[CH2][Sn]([CH2]CCC)([CH2]CCC)[CH2]CCC,5.21373849982727
151194,Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1,4.9625313812432506
15132,Cc1cccc2sc(N)nc12,4.258468658071022
15139,COc1ccccc1N1CCN(CCCC(=O)c2ccc(F)cc2)CC1,5.0999990348465305
15209,CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,4.925066593428477
15277,COc1ccc(N=[N+]([O-])c2ccc(OC)cc2)cc1,6.468138050904191
15284,C=C(C)C(=O)OCC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)COC(=O)C(=C)C)cc2)cc1,4.563741914109963
15325,N#CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],5.713745679171209
15337,CC(=O)[O-].CC(=O)[O-].[Hg+2],5.613732957894986
15359,CCNc1nc(NC(C)C)nc(OC)n1,4.563741914109963
15376,CC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32,4.796268354209999
1539,Nc1ccc2c(c1)Cc1ccccc1-2,4.566398157753703
153939,NC(=O)N(O)[C@@H]1COc2cc(OCc3ccccc3)ccc21,4.913739854908406
153974,CCOc1cc(C(C)(C)C)ccc1C1COC(c2c(F)cccc2F)=N1,4.4304224528518805
153997,Cl.Cl.Cl.O[C@@H](COc1cccc2ncccc12)CN1CCN(C2c3ccccc3[C@@H]3[C@H](c4ccccc42)C3(F)F)CC1,5.925073902876044
154058,Cl.O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1,4.59999938302362
15412,CCCCN(CCCC)C(=S)SSC(=S)N(CCCC)CCCC,4.518176276929967
154256,CC(=O)O.Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12,5.025064811878647
15439,C=CCCCCCCC=C,4.212859164794546
154413,COc1ccc2c(c1)OC(C)(C)[C@H](c1ccccc1)[C@H]2c1ccc(OCCN2CCCC2)cc1,4.800000874803203
15443,O=C(CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1,5.0875337658011
15478,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,5.6637404479858064
1548887,CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1,4.663742450270192
1548943,COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O,4.475353370681255
1548955,CCN(CC)CCOc1ccc(/C(=C(\Cl)c2ccccc2)c2ccccc2)cc1,5.2250671866126
1549008,CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12,4.575066120558585
1549018,CC/C=C\CC1=C(C)CCC1=O,4.46374213260075
1549133,CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O,5.363742852536496
1549520,C/C(=C\c1ccccc1)[N+](=O)[O-],4.613741880501372
1549778,CC(=O)CC/C=C(\C)CCC=C(C)C,4.263741378223658
1549992,CC(C)=CCC[C@@](C)(O)[C@H]1CC=C(C)CC1,4.525065849114242
1550997,O=C1/C(=C\c2cccs2)CCC/C1=C\c1cccs1,4.949999401714239
155166,Brc1cc(Br)c(Oc2cc(Br)c(Br)cc2Br)cc1Br,4.524801127635015
15529,Oc1ccc(N=Nc2ccccc2)cc1,4.458031563026667
15530,N#Cc1cc(I)c(O)c(I)c1,4.263741378223658
15531,N#Cc1cc(Br)c(O)c(Br)c1,4.1641832795284754
155794,COc1ccc2nc(SCc3ncc(C)c(OC)c3C)[nH]c2c1,4.625066614332372
155819421,CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C.[Na+],5.110659072666741
15583,ClC1=C(Cl)C2(Cl)C(CBr)CC1(Cl)C2(Cl)Cl,4.313741892380999
15588,O=C(O)c1cc(N=Nc2ccc([N+](=O)[O-])cc2)ccc1O,6.521722168080395
15595,OC1CCCCCCCCCCC1,4.209781709795558
15629,CON(C)C(=O)Nc1ccc(Cl)cc1,4.313741892380999
15630,COc1ccc2nc(N)sc2c1,4.488742171325596
156414,C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1,4.975067132581311
156422,Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1,4.625066614332372
15659,CO[Si](CCCNCCN)(OC)OC,4.85759488954904
15730,CCCCCCCCc1ccc(O)cc1,4.211098050597789
15752,Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-],4.258905943067463
15766,CSc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,4.166398424096846
15787,O=[N+]([O-])c1ccc(Oc2ccc(Cl)cc2Cl)cc1,4.261538146715093
158076,CC(C)(C)[C@@H](O)[C@@H](Cc1ccc(Cl)cc1)n1cncn1,4.466842080246629
158404,[Cl-].[Cl-].[Ni+2],4.263741378223658
158629,Brc1cc(-c2ccc(Br)c(Br)c2Br)cc(Br)c1Br,4.520492351179777
15910,N#Cc1c(Cl)c(Cl)c(Cl)c(C#N)c1Cl,5.867965326544011
15927,CC[n+]1ccccc1.[Br-],5.917286419828668
159271,Cc1nc(C2CCCCC2)c(-c2ccc(S(N)(=O)=O)c(F)c2)o1,4.675065563481473
15965,Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl,4.250657200545288
15969,COC(=O)Nc1ccc(Cl)c(Cl)c1,4.215954298257719
15981450,Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2.Cl,4.857485395000626
16033,CC(C)(C)c1ccc(OC2CCCCC2O)cc1,4.563741914109963
16036578,O=C(NS(=O)(=O)/C=C/c1cccs1)c1ccc(F)cc1Br,4.513741005673484
16043,CC(C)(C)c1cc(O)ccc1O,4.442493700110552
16051941,CCC1=C[C@@H]2CN(C1)Cc1c([nH]c3ccccc13)[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]31[C@@H]54)C2.O=C(O)C(O)C(O)C(=O)O.O=C(O)C(O)C(O)C(=O)O,5.050000457140078
16051942,COC(=O)[C@@]1(C)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,5.987520141216483
16078,CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21,5.0999990348465305
16115,CN(C)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1,4.963742489368245
16116,CC1CCCCC1NC(=O)Nc1ccccc1,4.613741880501372
16129778,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1,5.0
16143,CCCCCCCc1ccc(O)cc1,4.213741341566504
161562,CCN(CC)CCC(=O)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21,5.199998172182031
161803,Cl.O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,4.46374213260075
16183,NC(=O)c1c(Cl)cccc1Cl,7.213958789757446
16211009,CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,5.6133048882243815
16211417,CCCCCCCCCCCCn1cc[n+](C)c1.[I-],5.2097852297560205
16212610,CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC.F[P-](F)(F)(F)(F)F,5.365069526674815
16212746,CCCCCCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F,4.760220184062204
16213711,CCCC[N+]1(C)CCCC1.N#CN=C=[N-],4.158468472879015
16217238,CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC.N#CN=C=[N-],5.6637404479858064
16218793,CCCC[P+](C)(CCCC)CCCC.COS(=O)(=O)[O-],4.208031603602314
16218822,CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC.[Br-],5.410217896708857
16230,Cl.NC(N)=NC(=O)c1nc(Cl)c(N)nc1N,4.229296156081356
162381,CC(C)=C[C@@H]1[C@@H](C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C,4.756871362641698
162461,COc1ccc(Nc2ccccc2)c(C)c1,4.263741378223658
16248,CNC(=O)Oc1cc(C)c(SC)c(C)c1,4.213741341566504
163263,C=C[C@](C)(O)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O,5.013743456401169
16351,CN1CCN(C2=Nc3ccccc3Sc3ccc(Cl)cc32)CC1,4.59999938302362
16363,O=C(CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,4.875065606358234
164072,Cc1ccc2c(n1)Oc1ccc(C(C)C(=O)OCC(=O)N(C)C)cc1C2,4.800066078454975
16420,Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1,5.009341536846273
16422,COP(=S)(OC)Oc1cc(Cl)c(Br)cc1Cl,4.913739854908406
16449,Brc1cccc(-c2ccccc2)c1,4.610658460658848
164512,Cc1cc(C)c(C(=O)P(=O)(C(=O)c2c(C)cc(C)cc2C)c2ccccc2)c(C)c1,4.613741880501372
16463,O=c1[nH]nc(-c2ccc([N+](=O)[O-])o2)o1,4.213741341566504
16473,NS(=O)(=O)c1cc2c(cc1Cl)CN(C1CCCCC1)C2=O,4.525065849114242
16490,C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,7.72584215073632
16533,CCCCC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,4.46374213260075
16560,C=C(C)C(=O)Nc1ccc(Cl)c(Cl)c1,4.237427376062515
165675,CC(C)[C@H]1CC[C@H](C)C[C@@H]1O,4.256287246127587
166480,Cc1cc(C)c(C(=O)P(=O)(c2ccccc2)c2ccccc2)c(C)c1,5.013743456401169
16659,Clc1nc2ccccc2nc1Cl,4.2089061264197305
166642339,CC(CN(C)C)CN1c2ccccc2Sc2ccc(C(F)(F)F)cc21.O=C(O)/C=C/C(=O)O,4.59999938302362
16666,CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O,4.508032118096444
16667700,COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12.O=C(O)C(O)C(O)C(=O)O,4.86253240939195
16682730,CC(=O)[O][Hg][c]1ccccc1,5.0
16682740,CCC[CH2][Sn]([CH2]CCC)([O]C(C)=O)[O]C(C)=O,5.109780245348159
16682746,CCC[CH2][Sn]([CH2]CCC)([CH2]CCC)[O][Sn]([CH2]CCC)([CH2]CCC)[CH2]CCC,6.623605557962733
16682804,CC(=O)[O][Sn]([c]1ccccc1)([c]1ccccc1)[c]1ccccc1,6.6136794261059535
16682828,C=C(C)C(=O)[O][Sn]([CH2]CCC)([CH2]CCC)[CH2]CCC,6.713768145971447
16682834,CCC[CH2][Sn]([CH2]CCC)([CH2]CCC)[O]C(=O)c1ccccc1,6.313721321932799
16682935,Cc1ccc([N+](=O)[O-])[c]2c1[O][Hg]2,6.175093528697888
16683,C(COCC1CO1)OCC1CO1,4.313741892380999
16683072,C=CC(=O)[O][Sn]([CH2]CCC)([CH2]CCC)[CH2]CCC,6.763714722551971
16684434,C[CH2][Hg][S]c1ccccc1C(=O)[O-].[Na+],5.6637404479858064
16685,Clc1ccc(Sc2cc(Cl)c(Cl)cc2Cl)cc1,4.225353130310269
16719,Nc1ccc(N)c2ccccc12,5.064185511504644
16720,Nc1cccc2c(N)cccc12,4.763742449724357
16722125,CC1(C)[C@H](/C=C2\CCSC2=O)[C@@H]1C(=O)OCc1coc(Cc2ccccc2)c1,4.663742450270192
1674,Cc1ccc2cc3c(ccc4ccccc43)c3c2c1CC3,5.212844276144348
16741,S=C=NCCc1ccccc1,4.262859062097027
16752,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)c1ccncc1,5.875072120889467
16757820,COC(=O)C(c1ccccc1Cl)N1CCc2sccc2C1.O=S(=O)(O)O,4.575066120558585
16760569,CN(C)C(=O)CCSC(SCCC(=O)[O-])c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.[Na+],5.050000457140078
16821,CCCCCCCCC1CCC(=O)O1,4.513741005673484
16834,c1ccc(CNc2ncnc3c2ncn3C2CCCCO2)cc1,4.663742450270192
1684,Cc1cc(CCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)on1,4.675065563481473
16850,O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21,4.663742450270192
16854,NC(=O)Nc1ccc(Cl)c(Cl)c1,4.315068505843111
169794,CC(C)CCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCC(C)C)c(C(=O)OCCCCCCCC(C)C)c1,4.72046080841074
169870,CCCCCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,4.970954789874358
16993,CCCCCCCCC1CO1,4.254114397480027
170286,C=CC(=O)OCCn1c(=O)n(CCOC(=O)C=C)c(=O)n(CCOC(=O)C=C)c1=O,5.06374268759272
17036,CCOC(C(=O)OCCN(C)C)(c1ccccc1)c1ccccc1,4.875065606358234
17043,CCCCCCCCCCCCCCCl,4.211978068785768
170530,CC1=Nc2ccc3ccccc3c2C1(C)C,4.513741005673484
17100,CC1=CCC(C(C)(C)O)CC1,4.261098204687993
17113,Cc1ccc(O)c(-n2nc3ccccc3n2)c1,4.651523742098703
171144,CCCCCCCCCCCCc1ccccc1O,5.219517068148768
1711973,COC(C)(C)CCC[C@H](C)C/C=C/C(C)=C/C(=O)OC(C)C,4.613741880501372
17142,O=c1n(CC2CO2)c(=O)n(CC2CO2)c(=O)n1CC1CO1,4.815069910714672
17161,CC(C)(C)C1=CC(=O)C(C(C)(C)C)=CC1=O,4.72506665764136
171660,N=C1N=C(N)c2cc3ccccc3cc21,4.913739854908406
17170,CN(C)c1ccc(C(=N)c2ccc(N(C)C)cc2)cc1.Cl,5.249811270219446
17204,CCN(CC)c1ccc(N=Nc2ccccc2)cc1,5.863755198253857
17231,CCCCCCCCOc1ccc(C(=O)O)cc1,4.218622374537482
17279,N#Cc1cc2ccccc2c2ccccc12,4.211538190213347
1730,O=C(O)c1cc[c]([Hg][Cl])cc1,4.663742450270192
173058,COC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CC=C1C=C(C(C)C)CC[C@@H]12,4.763742449724357
17318,C=C(C)C(=O)OCCC[Si](OC)(OC)OC,4.218622374537482
17321,Cc1ccc2c(ccc3ccccc32)c1,4.262418575319732
173636,C=CCOC(Cn1ccnc1)c1ccc(Cl)cc1Cl.O=S(=O)(O)O,4.925066593428477
174223,Cc1ccc2nc(-c3ccc(N)cc3)sc2c1S(=O)(=O)O,5.570489959186862
17434,CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC,4.513741005673484
1752,CCCCCCCCCc1ccc(O)cc1,4.211542343688004
17520,O=c1[nH]sc2ccccc12,5.06374268759272
17531,CCOP(=S)(OCC)SCn1nnc2ccccc2c1=O,5.163739197141513
17569,CCCCCCCCCCCCOC(=O)c1ccc(O)cc1,4.560659409978213
17570,Oc1ccc(Sc2ccc(O)cc2)cc1,4.292802966476573
17593,Cc1cccc(N)c1N,4.421132892295912
17599,Nc1ccc2c3c(cccc13)-c1ccccc1-2,4.559344330301688
176870,C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1,5.125066148344294
176879,COc1ccc(-c2ccccc2)cc1NNC(=O)OC(C)C,4.145920579332159
17693,O=C(Nc1ccc(Cl)c(Cl)c1)C1CC1,4.525065849114242
177,CC=O,5.344237475293486
17719,CC(C)(N=C=O)c1cccc(C(C)(C)N=C=O)c1,4.5905149651832975
17811,CC(=O)Nc1ccc(N=Nc2cc(C)ccc2O)cc1,5.013743456401169
17818,Cc1ccc(N)cc1O,4.46374213260075
17819,Cc1cc(O)ccc1N,4.211538190213347
17857,CC1(C)CC(N)CC(C)(CN)C1,4.460450123393763
1787910,C/C=C/C=C/CCCCCCCO,4.213741341566504
17931,CN1C(=S)CN=C(c2ccccc2)c2cc(Cl)ccc21,4.712532682818224
180494,Cc1[nH]cnc1C[C@H]1CCc2c(C)c3ccccc3n2C1=O.Cl,4.224573064707252
181518,[Hg+2].[I-].[I-],5.613732957894986
18170,N#CSCc1ccccc1,4.361978235529036
18193,CO[Si](C)(OC)c1ccccc1,4.513741005673484
18196,CN(C)CCN(C)CCN(C)C,4.528523459679905
18198,CC(O)C#CC(C)O,4.618177622639872
18290,CON(C)C(=O)Nc1ccc(Br)cc1,4.413741353304495
183559,N#Cc1c(-c2ccc(Cl)cc2)[nH]c(C(F)(F)F)c1Br,5.6637404479858064
18360,CC(C)(C)c1ccc(OCC2CO2)cc1,4.454982509741578
18377,Nc1c(I)cc(I)c(C(=O)N(CCC(=O)O)c2ccccc2)c1I,4.575066120558585
18386,Cc1ccc(N=Nc2c(O)ccc3ccccc23)c(C)c1,6.025074013910237
18502,O=C=NC1CCCCC1,5.012856811827999
18510,C=C(C)C(=O)OCCCCCCCCCC,4.5106589666563455
18529,BrC1CCC(Br)C(Br)CCC(Br)C(Br)CCC1Br,4.301067337068084
18728,BrCC(Br)C1CCC(Br)C(Br)C1,4.315954871820189
18771,N#Cc1sc2c(=O)c3ccccc3c(=O)c=2sc1C#N,5.563741914109963
18783,CCCCCCCCCCCC(=O)N(CC)CC,4.663742450270192
18980,N=C1N=C(N)c2ccccc21,4.613741880501372
189821,CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C,4.763742449724357
18992283,Cl.Clc1cc(Cl)c2c(c1)N=C1CCCCCN1C2,4.525065849114242
190,Nc1ncnc2nc[nH]c12,4.563741914109963
1910825,CCCCN(CCCC)c1ccc(C(=O)c2ccccc2C(=O)O)c(O)c1,4.209781709795558
19113,CNC(=O)Nc1ccc(Cl)c(Cl)c1,4.46374213260075
192160,Cc1cc(O)c2c(c1)O[C@@]1(C)CC[C@H]3C(C)(C)CCCC34CO[C@@H]2[C@H]41,5.549997369826814
192197,CC[C@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(O)cc1,4.213741341566504
1923,Oc1cccc2cccnc12,6.113734940970243
1935,Nc1c2c(nc3ccccc13)CCCC2,4.413741353304495
19402,O=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccc(Cl)cc1,4.713741185950628
19463,CCN(O)CC,4.223549442823529
19587,C#CC(C)N(C)C(=O)Nc1ccc(Cl)cc1,4.2141834584268265
19646,O=C(Nc1ncc([N+](=O)[O-])s1)c1cccs1,6.275069085807602
1967,CC1=C(C)C(=O)C(CCCCC#CCCCC#CCO)=C(C)C1=O,4.575066120558585
197066,CN(C)CCN(Cc1ccccc1)c1ccccn1.O=C(O)CC(O)(CC(=O)O)C(=O)O,5.175067531602198
19756,c1coc(-c2nc3ccccc3[nH]2)c1,5.463744659324153
197835,COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2cc3c(cc2CCN1C)OCO3,4.518176276929967
197873,Cl.Nc1ccc2cc3ccc(N)cc3nc2c1,5.613732957894986
198707,C[C@H](CN1CCCC1)C(=O)c1ccc(C(F)(F)F)cc1,4.575066120558585
1988,CCOCN(C(=O)CCl)c1c(C)cccc1CC,5.588616021672016
19910,O=[N+]([O-])c1ccc(O)c2ncccc12,4.525065849114242
20054967,CCCCC/C=C\C/C=C\CCCCCCCC(=O)NC(C)c1ccccc1,4.675065563481473
20055397,CCCC(=O)O[C@]1(C(=O)CC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,5.425066337915048
20087,CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,4.46374213260075
20113,CC(C)(c1cc(Br)c(OCCO)c(Br)c1)c1cc(Br)c(OCCO)c(Br)c1,5.323672266118679
20240,CC(C)COC(=O)c1ccc(O)cc1,5.514179236469174
20250,O=C(CCl)c1ccc(Cl)cc1Cl,4.37051007368598
20279,Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1,5.766851532306896
20352,CCCCOc1ccc(N)cc1,4.263741378223658
20353,Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2,4.70890655646452
20393,CCCCC(CC)COC(=O)c1ccccc1C(=O)O,4.456286981356631
20395,CCC(C(=O)OCCN1CCOC(c2ccccc2)C1C)c1ccccc1,4.475065401067646
20469,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,4.949999401714239
205586,c1cncc([C@@H]2CCCCN2)c1,4.663742450270192
20641892,CC(CN(CCN(CC(C)OCCO)CC(C)OCCO)CC(C)OCCO)OCCO,5.479975240617093
20701,CCCCCCCCCCCCCCCCCC(=O)[O-].OCC[NH+](CCO)CCO,4.516842217946386
2078,CCc1cccc(CC)c1N(COC)C(=O)CCl,5.420913080427791
2082,CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1,5.162935479598254
20848,CCCN(CCC)c1c([N+](=O)[O-])cc(S(C)(=O)=O)cc1[N+](=O)[O-],5.613732957894986
208836,CC(C(O)c1ccccc1)N(C)CCOC(c1ccccc1)c1ccccc1,5.125066148344294
20906,O=C(Nc1cccc(C(F)(F)F)c1)c1cc(Br)cc(Br)c1O,4.763742449724357
20965,CCOP(=S)(OCC)Oc1cc(Cl)c(Br)cc1Cl,4.213741341566504
2097895,Cc1cc(Br)ccc1NC(=O)CCl,5.463744659324153
21013,Oc1cc(Cl)c(Cl)c(Cl)c1Cl,4.473999501003007
21080,c1ccc2sc(SN(C3CCCCC3)C3CCCCC3)nc2c1,4.768910328500602
21209,Nc1ccc(Cl)c(N)c1,4.212418393344408
213013,O=C(Nc1ccccc1-c1ccc(Cl)cc1)c1cccnc1Cl,4.988315394670535
213031,CC1(C(=O)Nc2ccc(O)c(Cl)c2Cl)CCCCC1,4.713741185950628
213032,CC1(c2ccc(Oc3ccccc3)cc2)OC(=O)N(Nc2ccccc2)C1=O,4.66109748796222
213037,O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(Cl)s1,5.025064811878647
213039,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,4.849999245077862
21307,CC1=C(C(=O)Nc2ccccc2)SCCO1,4.485232048716355
21387,Oc1ccc2ccc3cccc4ccc1c2c34,4.563741914109963
21499,CCCCC(CC)COCCCN,4.218622374537482
2157,CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1,5.375068495587422
21574,CC(CC=O)CC(C)(C)C,4.263741378223658
2161,CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1,6.475084852460133
21694,O=[N+]([O-])c1ccc2ccc3cccc4ccc1c2c34,4.6641831774021885
21798,CNC(=O)Oc1ccccc1C(=O)Nc1ccccc1,4.650000220873455
21804,CCOP(=O)(OCC)Oc1nc(Cl)c(Cl)cc1Cl,4.266398330965695
21847,O=C1CCC(c2ccccc2)(C2CCN(Cc3ccccc3)CC2)C(=O)N1,5.2500010234416505
21881620,Cc1ccc(/C=C2/C(=O)C3CCC2C3(C)C)cc1,4.716841297557819
219050,Oc1ccc2[nH]cc(CCCCN3CC=C(c4ccccc4)CC3)c2c1,4.849999245077862
219081,O=C(CCN1CCN(CCO)CC1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21,4.800000874803203
2194,COc1ccc(-c2cc(=S)ss2)cc1,4.525065849114242
21943953,Oc1ccc(C2(c3ccc(O)c(C4CCCCC4)c3)CCCCC2)cc1C1CCCCC1,5.06374268759272
220401,CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21,6.0
22078297,CCCCCCCCCCn1cc[n+](C)c1.[Br-],5.062416918553738
22086,COc1cc2c(cc1N)oc1ccccc12,4.554548371406774
22094,CC(C)OC(=O)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,4.663742450270192
221071,CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]2(C)C=CC1=O,5.337531759085554
22206,CCNc1nc(Cl)nc(NC(C)(C)C)n1,4.513741005673484
22239085,CCCCCCCCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F,5.052384951459216
223368,C[C@]12CC[C@H]3C(=CCc4cc(O)ccc43)[C@@H]1CCC2=O,4.563741914109963
22419268,CCc1c(C)cc(N)c(CC)c1N,4.613741880501372
22463,Oc1ccc2cc(SSc3ccc4cc(O)ccc4c3)ccc2c1,4.788520360739996
22522,CC(Cl)COP(=O)(OCC(C)Cl)OCC(C)Cl,4.866397229489839
2256,CCNc1nc(Cl)nc(NC(C)C)n1,4.191626182287509
22571,CCCCC(CC)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1,4.946269878997083
22584,Nc1ccc(N)c(Cl)c1.O=S(=O)(O)O,4.489184125494173
22586,Cc1cc(Nc2ccc(O)cc2)ccc1N,5.015954503148563
22628,Nc1c(S(=O)(=O)O)cc(Br)c2c1C(=O)c1ccccc1C2=O,4.313741892380999
22678982,CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.O=S(=O)([O-])C(F)(F)F,4.914627352506853
2268,COP(=S)(OC)SCn1nnc2ccccc2c1=O,4.272201007945597
22704,Nc1nc2ccc([N+](=O)[O-])cc2s1,4.513741005673484
2273,NS(=O)(=O)c1cc(-c2nn[nH]n2)c(NCc2cccs2)cc1Cl,4.875065606358234
22772,N#CSCSC#N,4.686145450702719
22830,COc1ccc(OC)c(N=Nc2c(O)ccc3ccccc23)c1,5.013743456401169
22833,COc1cc(Cl)c(OC)cc1N,4.313741892380999
22833294,C=C1C(C)(C)[C@@]2(Cl)C(Cl)[C@]1(Cl)C(Cl)(Cl)C2(Cl)Cl,4.971754183427526
22833326,CC(C)(C)CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)(C)C,4.213300384044214
22833331,CCC(O)OCCCOC,4.952814727265665
22833489,CCC(Cl)C(Cl)C(Cl)CC(Cl)C(Cl)C(C)Cl,4.663742450270192
2286,CC(C)(c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)cc1,4.158031442701606
22882,[Na+].[Na+].[O-]c1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1[O-],4.606723202505439
22960,Cc1ccc(S(=O)(=O)Oc2ccc(N=Nc3ccc(-c4ccc(N=Nc5c(O)ccc6cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c56)c(C)c4)cc3C)cc2)cc1.[Na+].[Na+],5.161976223064265
23160059,CCCCCCCCCCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F,5.556283392230468
2319,CCCCN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],4.835449396308023
232446,Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,4.88722747889463
2333,CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1,4.575066120558585
23347,c1csc(SSc2cccs2)c1,5.013743456401169
2336,c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34,5.255417583689734
2346,S=C=NCc1ccccc1,4.209343345809505
2347,CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,4.663742450270192
2351,CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1,5.275069085807602
23540,CN(C)c1ccc(SC#N)cc1,5.013743456401169
2355,COc1c2ccoc2cc2oc(=O)ccc12,4.4589284238751095
2361,O=c1cc(-c2ccccc2)oc2ccc3ccccc3c12,5.613732957894986
23661981,O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)[O-])ccc21.[Na+],4.312418427240349
23663539,[Na+].[O-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,4.263741378223658
23663953,CN1c2ccccc2C(NCCCCCCC(=O)[O-])c2ccc(Cl)cc2S1(=O)=O.[Na+],5.0999990348465305
23663976,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21.[Na+],4.849999245077862
23663992,COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c1-c1ccc(F)cc1.[Na+],5.081198851097394
23665410,CCCC(C)C1(CC)C(=O)N=C([S-])NC1=O.[Na+],4.800000874803203
23665583,COc1ccc(C(=O)/C(Br)=C\C(=O)[O-])cc1.[Na+],4.663742450270192
23666110,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)[O-].[Na+],4.196082203026389
23668198,CN(C)c1ccc(N=NS(=O)(=O)[O-])cc1.[Na+],4.663742450270192
23668568,CCCCc1nc2cccnc2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1.[Na+],4.213741341566504
23671932,CN(C)C=Nc1c(I)cc(I)c(CCC(=O)[O-])c1I.[Na+],4.849999245077862
23672302,CC(C)(C)c1ccc2c(S(=O)(=O)[O-])c(C(C)(C)C)ccc2c1.[Na+],5.0999990348465305
23672589,CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)[O-])c1I.[Na+],4.613741880501372
23673837,CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].[Na+],5.372040843121456
23674889,CCC1(c2ccccc2)C(=O)N=C([O-])NC1=O.[Na+],4.27535309007537
23677058,C=CCC1(C(C)CCC)C(=O)N=C([S-])NC1=O.[Na+],4.899998417198648
23678979,CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)[O-])[C@H]2CC1.[Na+],4.563741914109963
23690437,CCOC(=S)[S-].[Na+],4.9866950012104585
23690438,CC(C)OC(=S)[S-].[Na+],4.763742449724357
23692768,O=C(CC(C(=O)OC1CCCCC1)S(=O)(=O)[O-])OC1CCCCC1.[Na+],4.569515364990451
23700188,O=C([N-]S(=O)(=O)/C=C/c1ccccc1)c1ccc(F)cc1Cl.[Na+],4.713741185950628
23706211,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-].O.[Na+],4.59999938302362
23707968,CCCCCCCCCC(CC)c1ccc(S(=O)(=O)[O-])cc1.[Na+],4.210440768011426
2374,CC(C)(C)c1cc(O)c(C(C)(C)C)cc1O,4.213741341566504
2375,CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,4.497780516942967
2378,c1ccc(-c2ccc(C(c3ccccc3)n3ccnc3)cc2)cc1,4.625066614332372
23892,Cl.Cl.Cl.Cl.Nc1ccc(-c2ccc(N)c(N)c2)cc1N,4.615068031583153
2391,CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,4.266398330965695
2406,Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O,4.863300263711178
24107,CN1C(=O)CN2CCc3ccccc3C2c2cc(Cl)ccc21,4.650000220873455
24188465,CCN(CC)CCOc1ccc(-c2nc3cc(Cl)ccc3s2)cc1.Cl,5.0
24321,c1ccc(CN(Cc2ccccc2)Cc2ccccc2)cc1,4.514183493305294
243274,CCOC(=O)C(C#N)=C(c1ccccc1)c1ccccc1,4.812935630376166
24405,CC(C)=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,5.025064811878647
2448,O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1,4.949999401714239
24502,[K+].[K+].[O]=[Cr](=[O])([O-])[O][Cr](=[O])(=[O])[O-],5.059782444400265
2453,Oc1c(Br)cc(Br)c2cccnc12,4.525065849114242
24603,O=S(=O)(O)F,4.269316218636904
24633,[Cd+2].[Cl-].[Cl-],7.287130209255379
246598,ClC(Cl)=C(c1ccc(Cl)cc1)c1ccccc1Cl,4.513741005673484
24685,CC(C)OC(=O)Nc1ccccc1,4.413741353304495
24723,CCOP(=O)(OCC)SCCSCC,4.234005288185036
24743,CCOC(=O)Nc1cccc(OC(=O)Nc2ccccc2)c1,4.513741005673484
24744,COC(=O)Nc1cccc(OC(=O)Nc2cccc(C)c2)c1,4.963742489368245
24750,CCCCCCCCCCCCOCCO,4.213741341566504
24752,CCCCOCC(C)OCC(C)O,4.553681899333468
24764,C[Si](C)(C)O[Si](C)(C)C,4.166398424096846
2477,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1,4.513741005673484
24773,CCCCCCCCCc1ccc(OCCOCCO)cc1,5.191377216731056
247839,CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C,4.875065606358234
24814,[Cl][Sb]([Cl])[Cl],4.563741914109963
2482,CCCCOC(=O)c1ccc(N)cc1,4.447290752096963
24852044,CC[C@H](NC(=O)c1cc(F)ccc1[N-]S(=O)(=O)c1cccc2cccnc12)c1ccccc1.[Na+],6.33771448427787
24871267,CCCCNc1c(C(=O)OCC)c(C)nc2c1cnn2CC.Cl,4.525065849114242
24978536,Cl.O=C(c1ccc(F)cc1)C1CCN(CCn2c(=S)[nH]c3ccccc3c2=O)CC1,4.975067132581311
25015,C[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O,4.2767324737654535
25015677,COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C,4.701751865174955
250948,C=C1C[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@]1(OC(C)=O)C(C)=O,4.504673558108178
25099474,Cc1nc(-c2ccccn2)ncc1C(=O)Nn1cc(C)c2cc(F)ccc21,5.3137392092238045
25127,CCOC(=O)c1ccc(N(C)C)cc1,4.263741378223658
25146,CCOP(=S)(OCC)SC(CCl)N1C(=O)c2ccccc2C1=O,5.363742852536496
25152,O=C1c2ccccc2C(=O)C1c1nc2ccccc2c(Br)c1O,4.213741341566504
2519,Cn1c(=O)c2c(ncn2C)n(C)c1=O,5.258470233082607
2520,COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC,5.375068495587422
25249,C[C@]12Cc3cn[nH]c3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O,5.025064811878647
25381,CN(C)CCC=C1c2ccccc2C(C)(C)c2ccccc21.Cl,4.59999938302362
2540,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,4.6141042932140985
25429,COC(=O)Nc1nc2ccccc2[nH]1,4.263741378223658
2554,NC(=O)N1c2ccccc2C=Cc2ccccc21,4.265954241630817
25608,Clc1ccc(C(Cl)(Cl)Cl)cc1Cl,4.523549524181706
256687,COC(=O)c1ccc(CBr)cc1,4.258468658071022
25670,CCOP(=S)(OCC)SCSC(C)(C)C,4.21022051670034
25711,CNC(=O)N(c1ccccc1)c1ccccc1,4.311978166926638
2577,CCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O,4.82506550344328
25833,CCC=CC#N,4.327162623368916
25912,CON(C)C(=O)Nc1ccc(Br)c(Cl)c1,4.563741914109963
26030,[Cl][Au]([Cl])[Cl],5.513739588168456
26033,CCOC(=O)c1cn2nc(OP(=S)(OCC)OCC)cc2nc1C,4.513741005673484
26041,[O-][n+]1ccccc1[S-].[O-][n+]1ccccc1[S-].[Zn+2],7.274905478918531
26049,CC1=CCC2C(C1)C2(C)C,4.313741892380999
26124,CCOP(=S)(OCC)Oc1cnc2ccccc2n1,4.513741005673484
26176,CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl,4.440472800579536
26177,O=P(OC(CCl)CCl)(OC(CCl)CCl)OC(CCl)CCl,4.839846673092625
26596,CCCCc1ccc2nc(NC(=O)OC)[nH]c2c1,5.4375368532705775
2662,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,5.034772170995766
26633,CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].[Zn+2],5.367735095297145
26650,COc1cc(C(=O)N2CCCCCCC2)cc(OC)c1OC,4.800000874803203
26690,CCCCCCCCCC(=O)N(C)C,4.207158838240982
27189,CCN(CC)C(=O)C(C)Oc1cccc2ccccc12,5.586979946814301
27195,O=C(Nc1ccccc1)c1ccccc1I,4.163741729847437
27211,O=C1Cc2ccccc2N1c1c(Cl)cccc1Cl,5.013743456401169
2722,Oc1c(Cl)cc(Cl)c2cccnc12,4.562533286123806
2723598,Cl.Nc1c2ccccc2nc2ccccc12.O,4.884757554516096
2723622,CCCCNC(=S)NCCCC,4.46374213260075
2723694,CC(C)(C)c1ccc(C(=O)CCCCl)cc1,4.575066120558585
2723715,Cl.O.c1cnc2c(c1)ccc1cccnc12,4.963742489368245
2723754,Cl.Nc1c2c(nc3ccccc13)CCCC2,4.313741892380999
2723789,NNC(N)=S,4.455482960380641
2724385,C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O,7.712198270069773
2724411,CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1.CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1.O=C(O)C(=O)O.O=C([O-])C(=O)O.O=C([O-])C(=O)O,5.763739928999171
2725002,CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12.Cl.Cl.O.O,5.2250671866126
2728,CC(C)OC(=O)Nc1cccc(Cl)c1,4.366851754114421
27295,O=[N+]([O-])c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1,4.763742449724357
2730,CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl,4.762858572661164
2733525,CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O,4.957090694239596
2733526,CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1,5.0611001833574285
2734117,CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC.[Br-],5.514619330289063
2734160,CCn1cc[n+](C)c1.[Cl-],4.313741892380999
2734175,CCCCCCn1cc[n+](C)c1.F[P-](F)(F)(F)(F)F,4.90716009857024
2734179,CCCCCCn1cc[n+](C)c1.F[B-](F)(F)F,5.120938544148061
2734223,CCCCCCCCn1cc[n+](C)c1.[Cl-],4.866841265651849
2734225,CCCCCCCCCCn1cc[n+](C)c1.[Cl-],5.114180976384549
2734229,CCCCCCCCCCCCCCn1cc[n+](C)c1.[Cl-],5.368627266267286
2734231,CCCCCCCCCCCCCCCCn1cc[n+](C)c1.[Cl-],5.104549827963833
2734239,CCCCCC[n+]1ccccc1.[Br-],4.959781495801489
2734243,CCCCCCCCn1cc[n+](C)c1.F[P-](F)(F)(F)(F)F,4.759343439328892
2734678,Cl.Nc1cc(C(F)(F)F)ccc1S,4.875065606358234
2735045,CCOC(=S)[S-].[K+],4.413741353304495
2737408,CC(C)(C)OC(=O)c1cccc(N)c1,4.552383099850569
27448,O=C(Nc1ccc(Br)cc1)c1cc(Br)c(Br)s1,4.59999938302362
27465,Nc1cc(Cl)c(-c2cc(Cl)c(N)cc2Cl)cc1Cl,4.6639620357846665
2750,CC1(COc2ccc(CC3SC(=O)NC3=O)cc2)CCCCC1,4.8875320117784415
275196,COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C,4.787533407150966
2753,CN(C(=O)CCCOc1ccc2[nH]c(=O)ccc2c1)C1CCCCC1,4.82506550344328
2754,O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1,4.875065606358234
27582,Oc1ccc(Cl)c(Cl)c1Cl,4.198079971831606
2775940,CCCCCCCCCCn1cc[n+](CCCCCCCCCC)c1C.[Cl-],5.1133006379917
2779938,CNC(=S)N(C)C,4.209781709795558
27812,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC,4.73753262541424
2788,Oc1c(I)cc(Cl)c2cccnc12,4.61984637075807
2793,NC(=O)C1(N2CCCCC2)CCN(CCCN2c3ccccc3CCc3ccc(Cl)cc32)CC1,5.875072120889467
2795,CN(C)CCC(O)(c1ccccc1)c1ccccc1Cl,4.800000874803203
2799,CC(C)(C)CC(C)(C)c1ccc(O)c(Cc2ccc(Cl)cc2Cl)c1,5.625068446021812
2812,Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1,5.479599482590326
28207,CCOc1ccc(NC(C)=O)cc1N,4.507594452997205
28292,CCOP(=O)(Sc1ccccc1)Sc1ccccc1,4.46374213260075
28417,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C,4.519403427393863
2843496,CCN(CC)CC(=O)Nc1c(C)cc(C)cc1C.Cl,4.737532494690927
28503,ICCc1ccccc1,4.22265076302055
28531,Nc1c(Oc2ccccc2)cc(O)c2c1C(=O)c1ccccc1C2=O,4.975067132581311
2871,CCOP(=S)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1,4.686928081587439
28767,C#CCN(C)CCCOc1ccc(Cl)cc1Cl.Cl,4.525065849114242
28768,OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1cccnc1,4.213741341566504
28780,CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc21,4.215954298257719
289,Oc1ccccc1O,4.658468536676063
28999,CCCCC(CC)C(=O)OCCOCCOCCOCCOC(=O)C(CC)CCCC,4.313741892380999
2912,CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1,5.564187474954164
29216,CNC(=O)N(C)c1nc2ccccc2s1,4.513741005673484
29249,CCCCCCCCCC(CC)c1ccc(S(=O)(=O)O)cc1,4.413962038444103
29307,CCOP(=S)(OCC)Oc1cc(-c2ccccc2)on1,4.613741880501372
29354,CCCCCCOc1ccc(O)cc1,4.313741892380999
29393,CCCN(CCC)c1c([N+](=O)[O-])cc(S(N)(=O)=O)cc1[N+](=O)[O-],5.435795692986494
2943,COC(=O)c1c(Cl)c(Cl)c(C(=O)OC)c(Cl)c1Cl,4.663742450270192
29732,CC(C)Oc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl,5.291851435551817
29872,Nc1nc2c(Cl)cccc2s1,4.262418575319732
299,O=C1C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl,4.976742151459141
299728,[Cl][Bi]([Cl])([c]1ccccc1)([c]1ccccc1)[c]1ccccc1,6.316412682427233
2998,CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1,4.563741914109963
2999413,C[C@H]1CCC[C@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1,5.005328744932695
3002190,CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C,6.100015437450609
3005572,CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O,5.14223945197318
3015167,CCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)CCCCCCCC.[Br-],5.616400040066096
3016,CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21,4.566112129946493
3019305,Nc1nc2ccccc2n1Cc1ccc(F)cc1,4.575066120558585
3025,CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1,4.925066593428477
3032472,CSc1nc(N=[N+]=[N-])nc(NC(C)C)n1,4.213741341566504
3032581,S=C([S-])NCCNC(=S)[S-].[Mn+2],4.513741005673484
3032604,CCN(CC)C(=O)/C(Cl)=C(\C)OP(=O)(OC)OC,4.263741378223658
3032791,COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,4.263741616973752
3032792,CCOC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OCC,4.563741914109963
3033825,C[C@@H]1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1,4.800066078454975
3033832,CCN(CC)CCOc1ccc(/C(=C(\Cl)c2ccccc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O,5.054713640120259
3033865,CCOC(=O)c1nc(C(Cl)(Cl)Cl)n(-c2ccc(Cl)cc2Cl)n1,4.713741185950628
3033871,CCCCCCCCN1CCCC1=O,4.613741880501372
3033968,C#C[C@]1(O)C=C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC,4.525065849114242
3033988,C/C(=C(/OCCOc1ccc(Cl)cc1)c1ccc(Cl)cc1Cl)n1ccnc1,4.975067132581311
3034285,CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,6.163739197141513
3034351,CCOC(=O)Cn1c(=O)sc2cccc(Cl)c21,4.563741914109963
3034368,S=C([S-])NCCNC(=S)[S-].S=C([S-])NCCNC(=S)[S-].[Mn+2].[Zn+2],5.275069085807602
3035,ClC(Cl)=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1,4.258494996310207
3036,Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1,4.81786178798307
3036974,C=CC(=O)OCC1CC2CC1C1CCC(COC(=O)C=C)C21,4.46374213260075
3037,Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O,4.609796692677031
3042,CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1,5.075064597910446
3045407,COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)COc2ccc(OC)cc2)[C@@H]1OC,5.0
3047798,CC1CC(=O)NN=C1c1ccc(NCC(C)(C)NCC(O)COc2cc(Cl)ccc2C#N)cc1,4.575066120558585
30530,Cc1ccc(CCn2c3c(c4cc(Cl)ccc42)CN(C)CC3)cn1,4.475065401067646
30541,CCCCC(CC)COC(=O)c1ccc(N(C)C)cc1,4.263741378223658
3058754,COc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1F,4.82506550344328
3060974,COc1cc2c(cc1OC)-c1cc(=Nc3c(C)cc(C)cc3C)n(C)c(=O)n1CC2.Cl,5.112531492030339
3062316,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,5.975063031962557
30630,CC1(C)OC(=O)Nc2ccc(Br)cc21,4.625066614332372
30668,CC(Oc1c(Cl)cccc1Cl)C1=NCCN1,4.575066120558585
3068143,CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21.Cl.Cl,7.712198270069773
30692,N#CSCSc1nc2ccccc2s1,5.113740584126473
30709,COP(=S)(Oc1cc(Cl)c(Br)cc1Cl)c1ccccc1,4.613741880501372
3074,COc1cc(C(=O)OCCCN2CCCN(CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC,4.525065849114242
30773,CCNc1nc(Cl)nc(NC(C)(C)C#N)n1,4.2141834584268265
3078952,COc1ccc(N)cc1N.O.O=S(=O)(O)O,4.481688778184895
3081361,COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1,4.849999245077862
3082,CNC(=O)CSP(=S)(OC)OC,4.201951155251821
3085326,Cl.O=C(OCC(O)CO)c1ccccc1Nc1ccnc2cc(Cl)ccc12,4.925066593428477
3086172,CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)O[C@@H](C#N)c1cccc(Oc2ccccc2)c1,5.363742852536496
3086676,COc1ccnc2c1CCCCC2S(=O)c1nc2ccccc2[nH]1,4.525065849114242
31070,CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1,5.113740584126473
3108,OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1,5.025064811878647
3109,[O-][n+]1ccccc1SSc1cccc[n+]1[O-],4.949999401714239
3117,CCN(CC)C(=S)SSC(=S)N(CC)CC,4.889373610064901
3120,CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1,4.264405112226172
31204,CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.[Cl-],5.809780392288945
31208,Oc1ccc(Nc2ccccc2)cc1,4.263741378223658
31222,c1ccc(NNc2ccccc2)cc1,4.313741892380999
31315,O=C1Nc2ccccc2C1(c1ccc(O)cc1)c1ccc(O)cc1,4.213741341566504
31337,O=[N+]([O-])C(CO)(CO)CO,5.870406771632067
31356,O=P(OCC(Br)CBr)(OCC(Br)CBr)OCC(Br)CBr,4.27232734421206
31362,CC(C)CC(C)(O)C#CC(C)(O)CC(C)C,4.622650030211374
31405,CC(C)(C)c1cccc(C(C)(C)C)c1O,4.223549442823529
31423,c1cc2ccc3cccc4ccc(c1)c2c34,4.593386591768521
31426,Cc1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O,5.722253299972636
31475,O=C(Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1)c1cc(I)cc(I)c1O,4.61253317071602
3151,O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1,4.800000874803203
31553,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O,4.215068332071345
31573,CCNc1nc(NC(C)C(C)C)nc(SC)n1,4.513741005673484
31635,O=C(O)c1ccccc1NCCc1ccccc1,4.625066614332372
31677,CCCCOCN(C(=O)CCl)c1c(CC)cccc1CC,5.563741914109963
31957,CCOP(=S)(OCC)Oc1cc(C)nc(N(CC)CC)n1,4.763742449724357
32154,C#CC(C)(C)NC(=O)c1cc(Cl)cc(Cl)c1,4.411761384164237
32184,CCOP(=S)(OCC)Oc1ncn(-c2ccccc2)n1,4.563741914109963
3220,Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O,4.593742426052215
3224,O=S1OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl,4.613299540022652
32241,CC(C)c1ccc2cc(C(C)C)ccc2c1,4.213741341566504
32485,CCc1cccc(C)c1N,4.227615941282037
32593,O=C(CCCN1CCC(C(=O)c2ccc(F)cc2)CC1)c1ccc(F)cc1,4.800000874803203
3275,CCN(CC)CCOc1ccccc1C(=O)CCc1ccccc1,4.687533497680894
32793,CC(C)C(C)(C)C(C)(C)C(C)(C)S,4.563741914109963
3286,CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,5.263738986859319
32872,CCOP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C,5.513739588168456
3289,CCCSP(=O)(OCC)SCCC,4.49850802895058
3293,CCOc1ccc2c(c1)C(C)=CC(C)(C)N2,4.239847838240689
329983,Cc1coc2c1CCC(C)C2,4.74979719923697
3300,CCOC(=O)c1ccc(NC(=O)CN2CCCCC2)cc1,4.625066614332372
3307,CCc1cc2c(s1)-n1c(C)nnc1CN=C2c1ccccc1Cl,4.525065849114242
3309,CCN1C(=O)c2ccccc2C1Nc1ccc(OCCN2CCCCC2)cc1,5.775078654415969
33133,Cc1cc(C)cc(OP(=O)(Oc2cc(C)cc(C)c2)Oc2cc(C)cc(C)c2)c1,5.056891475272421
3316,CCCCCCOc1ccccc1C(N)=O,4.587533034993848
3326,CC(C)c1c(CN(C)C(C)Cc2ccccc2)n(C)n(-c2ccccc2)c1=O,5.137532406787644
33263,CCC(C)(C)c1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)CC)c1,4.157158699487449
33286,C=CC[N+](C)(C)CC=C.[Cl-],4.260659499359266
33309,CC(C)OC(=O)Nc1ccc2nc(-c3cscn3)[nH]c2c1,5.299997602857746
33334,COc1ccc2nc(NC(=O)Nc3ccccc3)sc2c1,5.725057433916314
3334,COC(=O)Nc1nc2ccc(Sc3ccccc3)cc2[nH]1,5.146267977526857
33360,CCOC1Oc2ccc(OS(C)(=O)=O)cc2C1(C)C,4.6677312510834925
3339,CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1,4.563741914109963
33443,CCNc1nc(NC(C)CC)nc(OC)n1,4.613741880501372
3345,CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1,5.0
3346,COP(=S)(OC)Oc1ccc(SC)c(C)c1,4.321844356226265
33500,CCCN(CC1CC1)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],4.713741185950628
3352,N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1S(=O)C(F)(F)F,4.561098656288274
33528,CCCCCCCCn1sccc1=O,5.028120270658757
33565,O=CNC(N1CCN(C(NC=O)C(Cl)(Cl)Cl)CC1)C(Cl)(Cl)Cl,4.563741914109963
3360,O=C(OCC(O)CO)c1ccccc1Nc1ccnc2c(C(F)(F)F)cccc12,4.575066120558585
33611,CN(CCCN1c2ccccc2CCc2ccccc21)CC(=O)c1ccc(Cl)cc1.Cl,4.687533439257408
3371,O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1,4.513741005673484
33733,CC(C)CCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC(C)C,4.297449704407439
33775,CNc1cnn(-c2cccc(C(F)(F)F)c2)c(=O)c1Cl,4.396587658597614
3385,O=c1[nH]cc(F)c(=O)[nH]1,4.550882723241378
338733,CC(C)CCCCCCc1ccc(O)cc1,4.74001004505526
3391107,Fc1ccc(Oc2ccnc3cc(Cl)cc(Cl)c23)cc1,4.563741914109963
3393,CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21,4.862532425718048
33934,CC(C)CCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C,4.319068307731313
3397,CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1,4.480109219988608
34051,Cc1cccc(N(C)C(=S)Oc2ccc3c(c2)CCC3)c1,4.975067132581311
3417419,Nc1ccc(O)c([N+](=O)[O-])c1,4.713741185950628
34192,CCN(CC)C(=O)SCc1ccc(Cl)cc1,4.251088235218032
3420996,CCC(C)(C)C1CCC(OC)CC1,4.513741005673484
34286,Cc1occc1S,4.213741341566504
3437714,CC1=CC2C3CC(C=C3C)C2C1,4.563741914109963
3444,Clc1ccc(C2(Cn3cncn3)CC(Br)CO2)c(Cl)c1,4.616398244574182
34468,CCN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)c(N)c1[N+](=O)[O-],5.163739197141513
34469,CCCN(CCC)c1c([N+](=O)[O-])cc(C(F)(F)F)c(N)c1[N+](=O)[O-],5.31506491735911
34632,CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1S2.Cl,5.125066148344294
34697,CC(C)CCCCCCCOP(=O)(Oc1ccccc1)Oc1ccccc1,5.1615350205746005
34757,Cc1cc2nc(N)sc2cc1C,4.559782247879485
34763,C=C(C)C(=O)OCCCCCCCC(C)C,6.0606804689217615
3482402,O=C(C(Cl)Cl)N1CCOC12CCCCC2,4.46374213260075
3485262,CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Zn+2],5.864612891617614
3488,COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,5.025064811878647
3489,CC(C)(C)c1nnc(NS(=O)(=O)c2ccccc2)s1,4.925066593428477
3515,Cc1ccc(C(C)C)cc2c(C)ccc1-2,4.812533676727383
352309,CCCCCCCCCCCCN(CCO)CCO,4.815510151306153
35455,CC(C)=CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,4.525065849114242
3559,O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1,5.913746976182839
3571582,C=Cc1ccc(S(=O)(=O)[O-])cc1.[Na+],4.413741353304495
35785,CCC(=O)C1CC(C(C)C)CC=C1C,4.513741005673484
35803,COC(=O)Nc1nc2ccc(C(=O)C3CC3)cc2[nH]1,5.075064597910446
35969,CN(C)C1CSSSC1.O=C(O)C(=O)O,4.2141834584268265
3598,Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl,5.064405079434916
3607,CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1,4.675065563481473
3610,CCCCCCc1ccc(O)cc1O,4.162418505481773
36159,Brc1ccc(Oc2cc(Br)c(Br)cc2Br)c(Br)c1,4.637200708190351
36242,CC12CC1(C)C(=O)N(c1cc(Cl)cc(Cl)c1)C2=O,4.414626484871588
36274,CC(C)(C#N)Nc1nc(Cl)nc(NC2CC2)n1,4.563741914109963
36303,O=C(CCN1CCC(c2ccccc2)C1)c1ccc2c(c1)OCCO2,4.875065606358234
36314,CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O,4.800000874803203
36324,Cc1ccc(N=CN(C)C=Nc2ccc(C)cc2C)c(C)c1,4.811977592304805
36339,CCOC(=O)c1cncn1C(C)c1ccccc1,4.575066120558585
36382,CCCCCCc1ccc(N)cc1,4.513741005673484
36392,CCCN(CCCl)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],4.663742450270192
36565,CCC(C)Nc1c([N+](=O)[O-])cc(C(C)(C)C)cc1[N+](=O)[O-],4.613741880501372
36584,CCNc1nc(NC(C)(C)C)nc(OC)n1,4.213741341566504
36606,CCCN(CCC)c1c([N+](=O)[O-])cc(C(C)C)cc1[N+](=O)[O-],4.62310017927373
36663,CN1CCC(O)(c2ccc(F)cc2)C(C(=O)c2ccc(F)cc2)C1,4.875065606358234
36679,CC(C)c1ccc(NC(=O)N(C)C)cc1,4.514183493305294
3671,CC(C)C(=O)c1c(C(C)C)nn2ccccc12,4.575066120558585
36870,CCCSP(=S)(OCC)Oc1ccc(Cl)cc1Cl,4.513741005673484
369976,CO[C@@H]1[C@H](OC(=O)NC(=O)CCl)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C,4.976249725008611
3702,CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,4.769402908776065
3712,OCc1c[nH]c2ccccc12,4.613741880501372
37123,O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Cl)cc1,5.6128594305347
37125,CCCSP(=S)(OCC)Oc1ccc(SC)cc1,4.763742449724357
3714831,[Na+].[S-]c1nc2ccccc2s1,4.263741378223658
37175,C=CCOC(Cn1ccnc1)c1ccc(Cl)cc1Cl,4.563080060733991
3727,NC(=O)CI,4.160220376675784
37274,CCOC(=O)c1cnc2c(cnn2CC)c1NN=C(C)C.Cl,5.050000457140078
3735,CCC(Cc1c(I)cc(I)c(N)c1I)C(=O)O,4.277559414439724
37392,CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12.Cl,4.675065563481473
37460,CC(C)(C)[C@@]1(O)CCN2C[C@@H]3c4ccccc4CCc4cccc(c43)[C@H]2C1.Cl,4.849999245077862
3747,CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1,5.7500666229848765
37517,CC(C)NC(=O)N1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O,4.438741629362514
37542,NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1,5.040844083576304
3760,Clc1ccc(C(Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1,5.425066337915048
3784,COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc2nonc12,5.96252410718307
37907,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1,4.712533744567788
38037,Clc1cccc(-c2cc(Cl)cc(Cl)c2)c1,4.229433686138236
38221,COc1ccc(N)cc1N.O=S(=O)(O)O,4.950227830027979
3825,CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1,4.364183622559697
38283,CC(C)=CC1C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C,4.763742449724357
38360,CCCCCCOc1ccc(N)cc1,4.313741892380999
38479,CCC(CC)Nc1c([N+](=O)[O-])cc(C)c(C)c1[N+](=O)[O-],4.208031603602314
387447,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O,8.075720713938118
38779,CCCSP(=O)(OCC)Oc1ccc(Br)cc1Cl,4.5277234406036815
3883,Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,4.719403760234099
3884,CC(C)=CCC1=C(O)c2ccccc2C(=O)C1=O,4.716398036038603
38884,CCCCc1c(C)nc(NCC)nc1OS(=O)(=O)N(C)C,5.013743456401169
3894848,Nc1cc(Cl)c([N+](=O)[O-])cc1O,4.267287070617924
3899,Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1,5.629612116350372
39040,Cc1cccc2sc3nncn3c12,4.46374213260075
39223,CCOP(=S)(OCC)Oc1nc(Cl)n(C(C)C)n1,5.163739197141513
39230,COC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-],4.263741378223658
392622,CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1,5.2250671866126
39327,CCOc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-],4.661323865356626
3936,COc1cccc(N(C)C(=S)Oc2ccc3c(c2)CCCC3)n1,5.487536682182881
39385,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1,4.564182698664548
39526,O=C(CCN1CCN2CCCC2C1)N1c2ccccc2Sc2ccc(Cl)cc21,4.899998417198648
39562,O=C(O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12,4.216842075521466
3957,CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1,5.144404057864335
39676,C=CC1(C)OC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O,4.2400696691329625
3969,CCCc1c(OCCCCc2nn[nH]n2)ccc(C(C)=O)c1O,4.213741341566504
39800,Cn1sccc1=O,4.213741341566504
39965,CN(C)c1nc(=O)n(C2CCCCC2)c(=O)n1C,4.187053905468614
4004,CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,4.913739854908406
4006,CC(C)OC(=O)C(C(=O)OC(C)C)=C1SC=CS1,4.575066120558585
4030,COC(=O)Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1,5.337533049222584
40301,Br.Nc1nc(-c2ccccc2)cs1.O,4.565068802830366
40326,CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(Oc2ccccc2)c1,4.616841956750066
4044,Cc1cccc(Nc2ccccc2C(=O)O)c1C,4.313741892380999
4047,CN(CC1(C)CCCO1)S(=O)(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,4.975067132581311
40520,CC(C)OC(=O)C(C)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1,5.563741914109963
40585,CC1(C)[C@H](C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2)[C@@H]1C=C(Br)Br,5.180052569032695
4064,CCCC(C)(COC(N)=O)COC(N)=O,4.288153981339353
4078,CN1CCCCC1CCN1c2ccccc2Sc2ccc(S(C)=O)cc21,5.062533143332126
40854,COC(=O)Nc1nc2ccc(S(=O)c3ccccc3)cc2[nH]1,4.61962393871946
41022,CC(=O)O.O=C(NCC1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F,4.621752947179719
41114,COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1.Cl,5.666391532411707
4114,COc1c2occc2cc2ccc(=O)oc12,4.262419971489393
4115,COc1ccc(C(c2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1,4.766397317019403
41206,Cc1cc(-c2cc(C)c(N)c(C)c2)cc(C)c1N,4.417306233917872
4122,COC(=O)Nc1nc2ccc(C(=O)c3cccs3)cc2[nH]1,4.575066120558585
4133,COC(=O)c1ccccc1O,4.462858681160041
41368,CC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n1cncn1,5.363742852536496
41381,C=C(C)CN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],4.563741914109963
41384,CCCCN(CCCC)SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2,4.206722413353611
41478,O=S(=O)([O-])[O-].OC[P+](CO)(CO)CO.OC[P+](CO)(CO)CO,4.2089061264197305
41632,Cc1ccccc1C(=O)Nc1cccc(OC(C)C)c1,4.863742504409941
41684,CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1,5.31507371636595
4169,CCc1cccc(C)c1N(C(=O)CCl)C(C)COC,5.526638880720928
4170,Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C,5.275069085807602
41718,CCOP(=S)(OCC)SCS(=O)(=O)C(C)(C)C,5.013743456401169
4177,CC1COC2(c3ccccc3Cl)c3cc(Cl)ccc3NC(=O)CN12,4.625066614332372
4197,Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1,5.863755198253857
4211,Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1,4.963742489368245
42504,COC(=O)C(C)N(C(=O)c1ccco1)c1c(C)cccc1C,4.964182171998016
42725,Nc1ccc(C(=O)Nc2ccccc2N)cc1,5.012531999812342
4276,C=CCc1cc(OC)c2c(c1)OCO2,4.444237083275537
42981,CCCCCCCCCCCCN1CCCCCC1=O,4.663742450270192
43032,Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2.Cl,4.475065401067646
43079,Cn1cc(-c2ccccc2)c(=O)c(-c2cccc(C(F)(F)F)c2)c1,4.644096643846828
4320947,c1cc(C(c2ccc(OCC3CO3)cc2)c2ccc(OCC3CO3)cc2)ccc1OCC1CO1,4.563741914109963
43226,OC(c1ccc(Cl)cc1)(c1cncnc1)c1ccccc1Cl,4.51001394514961
43234,CCCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1,4.7597979111429805
4338370,Nc1ccc(N)c([N+](=O)[O-])c1,5.263738986859319
43704,CC(C)OC(=O)c1cc(C(=O)OC(C)C)cc([N+](=O)[O-])c1,4.703681506308236
44073,O=C(O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-],4.211538190213347
4409,COc1ccc2cc(CCC(C)=O)ccc2c1,4.975067132581311
440917,C=C(C)[C@H]1CC=C(C)CC1,4.2141834584268265
441074,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12,4.520856752021387
441140,COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,4.567731594266505
441325,CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1.Cl,5.510322708336301
441336,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl,4.962534806546271
441371,CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C.CCCCCCCCCCCCOS(=O)(=O)O,5.042407077934318
441383,CC(C)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,5.2500010234416505
441412,CCCOC(C(=O)OC1CCN(C)CC1)(c1ccccc1)c1ccccc1.Cl,4.849999245077862
4420,COP(=O)(OC)OC(Br)C(Cl)(Cl)Br,4.213300384044214
442021,COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43,4.663742450270192
442482,CC1=CC[C@H](C(C)C)C=C1,4.563741914109963
443831,CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O,4.849999245077862
443879,Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1,5.26253617095421
443943,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1,5.162531207368197
443947,CC[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]2(C)[C@H]1O,5.025064811878647
443951,CCN(CC)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,4.59999938302362
443955,CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c(n1c1ccccc41)[C@@H]32,5.625068446021812
443958,CC(=O)OCC(=O)[C@@]12OC3(CCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C,4.849999245077862
444025,CCOC(=O)O[C@]1(C(=O)OCCl)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,5.037533215845231
444030,Br.NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1,4.650000220873455
444036,CCC(=O)O[C@]1(C(=O)SCF)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,6.337515549739798
444795,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1,4.317516285196598
445070,CC(C)=CCC/C(C)=C/CC/C(C)=C/CO,4.363741849015041
445154,Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1,4.416196188194427
445354,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1,4.374656599031681
446155,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21,4.413741353304495
4474,COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1,5.375068495587422
4477,O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O,6.350072397477256
448013,C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1,5.0999990348465305
448537,CC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1,4.343675790071433
4488,O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1,4.875065606358234
449171,CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC1,4.263741378223658
4493,CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O,4.563741914109963
4494,COC(=O)C1=C(C#N)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,5.900008766455316
449459,CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1,5.162866293972531
4497,COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,6.025074013910237
4499,COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-],5.22960315477846
4507,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1,5.675059397985098
4534,CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1,4.663742450270192
4578030,CCC1OCC(COc2ccc(Oc3ccccc3)cc2)O1,4.46374213260075
4594,COc1ccc2nc(S(=O)Cc3ncc(C)c(OC)c3C)[nH]c2c1,4.422067265691039
459494,c1ccc(CCCc2ccccn2)cc1,4.46374213260075
460612,N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O,4.59999938302362
4615,O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1,5.375068495587422
4616,O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O,4.373421699136548
4621,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1,5.337534451580945
4622,CCCOc1ccc2nc(NC(=O)OC)[nH]c2c1,5.425066337915048
46226173,CCCCCCCCCCCCn1cc[n+](C)c1.F[B-](F)(F)F,5.3641846271024765
4632,COc1ccc(C(=O)c2ccccc2)c(O)c1,4.242298726326885
4641,CCCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O,4.925066593428477
4685,Clc1ccc(Cl)cc1,5.714172747246726
468595,CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O,4.975067132581311
46861540,CN1CCC(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1.Cl.Cl,4.762533792135168
47326,CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C,4.810658500465736
47471,Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1.O=[N+]([O-])O,5.362535994060691
4748,OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,4.975067132581311
4764,O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21,4.501883559385516
4767,CC(C)=CC1C(C(=O)OCc2cccc(Oc3ccccc3)c2)C1(C)C,4.744403743429803
4781,CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,4.590291764195289
47898,CC(C)Oc1cccc(NC(=O)c2ccccc2C(F)(F)F)c1,4.713741185950628
4793,CCOP(=S)(OCC)SCn1c(=O)oc2cc(Cl)ccc21,4.473516802128325
47936,C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(C)=O)[C@@]2(C)O1,5.546270647375089
4807,O=Cc1ccccc1C=O,4.713741185950628
4870,CN1C(CSCC(F)(F)F)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O,4.525065849114242
4875,[I-].[K+],4.563741914109963
4890,O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC1CC1,5.146397355723368
4891,O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1,4.514183008753923
4921,CCCN(CCC)C(=O)C(CCC(=O)OCCCN1CCN(CCOC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)CC1)NC(=O)c1ccccc1,4.975067132581311
4928,COc1nc(NC(C)C)nc(NC(C)C)n1,4.388079516396182
4929,CSc1nc(NC(C)C)nc(NC(C)C)n1,4.589848783384722
4931,CC(C)N(C(=O)CCl)c1ccccc1,4.313741892380999
493570,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C,4.518176276929967
4936,C#CCOS(=O)OC1CCCCC1Oc1ccc(C(C)(C)C)cc1,5.113519755941643
4937,CC(C)Nc1nc(Cl)nc(NC(C)C)n1,4.43918368551093
49381,CN1CCN(C2=Nc3cc(F)ccc3Cc3ccccc32)CC1,4.650000220873455
4943,CC(C)c1cccc(C(C)C)c1O,4.82506550344328
4947,CCCOC(=O)c1cc(O)c(O)c(O)c1,4.563741914109963
4984721,Nc1ccc([N+](=O)[O-])cc1O,4.213741341566504
4993,CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1,4.207158838240982
5002,OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1,4.72506665764136
5035,O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12,4.713301075688812
50367,CC(C)N1C(=O)N(c2ccccc2)CSC1=NC(C)(C)C,5.21373849982727
50516,CC(C)C(Nc1ccc(C(F)(F)F)cc1Cl)C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1,4.860221631243441
5053,CC(C)=CC1C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C,4.614182885618705
5054,Oc1cccc(O)c1,4.326709932159191
5070,Nc1nc2ccc(OC(F)(F)F)cc2s1,4.875065606358234
50896,COC(=O)C(C)Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1,4.210886472584409
51040,COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1,4.181714048536069
51045,CC(C)(Cc1c[nH]c2ccccc12)NCC(O)COc1ccccc1C#N,4.550000451689026
51082,Cl.Cl.O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21,5.450004148469349
5111791,Nc1ccc([N+](=O)[O-])cc1N,5.064185511504644
5125,CCCCSP(=O)(SCCCC)SCCCC,4.624000052371887
51369,COC(=O)C(C)N(C(=O)Cc1ccccc1)c1c(C)cccc1C,4.963742489368245
51392,CCCCCCCCCCCC(=O)NCCCN(C)C,4.613741880501372
5144,C=CCc1ccc2c(c1)OCO2,4.211978068785768
51556,CS(=O)(=O)NC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-],4.846359698731876
51605,CCOC(=O)NCCOc1ccc(Oc2ccccc2)cc1,4.663742450270192
517000,O=S(=O)(O)O.Oc1cccc2cccnc12.Oc1cccc2cccnc12,5.88722747889463
517383,O.O.O.O.[Na+].[O-]c1ccccc1-c1ccccc1,4.5036807292715295
517546,CCN(CC)C(=S)[S-].O.O.O.[Na+],4.390069749660103
51755,Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1,4.575066120558585
520196,CCCCCCC(C)(C)S,4.5106589666563455
52195,CC(C)NCCCC1(C(N)=O)c2ccccc2-c2ccccc21,4.625066614332372
522105,Cc1cccc(N)c1.Cl,4.262418575319732
5265,O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(F)cc1,5.375068495587422
5268,O=C1NCN(c2ccccc2)C12CCN(CC1COc3ccccc3O1)CC2,5.2250671866126
5273621,COc1cc(/C=C/c2ccccc2)oc(=O)c1,5.098939646297969
5280343,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,4.160220376675784
5280373,COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1,4.511980529688778
5280378,COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1,5.863755198253857
5280443,O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,4.610886732375784
5280450,CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,4.220856074430112
5280531,CCCCCCCCCCCCCCCC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C,4.613741880501372
5280863,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,4.299982512326108
5280934,CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O,4.213741341566504
5280961,O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12,4.453370323419459
5281004,CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,4.413521138433397
5281025,O=C(O)/C=C/C(=O)O.OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1.OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1,4.775065717626766
5281034,C[C@]12C/C(=C/O)C(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O,4.517423716499385
5281055,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O,4.266398330965695
5281069,CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1.O=C(O)/C=C/C(=O)O,4.59999938302362
5281091,CO[C@]12CC[C@@]3(C[C@@H]1C(C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5.Cl,5.5168407902830205
5281162,CCCCC/C=C\C=C\C(=O)OCC,4.195941025272201
5281226,COC(=O)/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C(=O)O,4.263741378223658
5281516,C=C/C(C)=C/C/C=C(\C)CCC=C(C)C,4.563741914109963
5281565,COC1=CC(=O)O[C@@H](/C=C/c2ccccc2)C1,4.607595018887701
5281575,COc1ccc(/C=C/c2cc(OC)cc(=O)o2)cc1,5.053665658999573
5281607,O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12,4.313741892380999
5281707,O=c1oc2cc(O)ccc2c2oc3cc(O)ccc3c12,4.1821716215052085
5281708,O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,4.6909593906699545
5281873,CC1(C)C(/C=C(\Cl)C(F)(F)F)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1,5.706725860289247
5281874,Cc1c(F)c(F)c(COC(=O)C2C(/C=C(\Cl)C(F)(F)F)C2(C)C)c(F)c1F,4.863742504409941
5282138,COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC/C=C/c2ccccc2)C1c1cccc([N+](=O)[O-])c1,5.387532633587354
5282199,CC(=O)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C,4.625066614332372
5282209,COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)/C=C/c2ccc(O)c(OC)c2)[C@@H]1OC,4.925066593428477
5282229,CC(C)=CCC/C(C)=C/CC/C(C)=C/C(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,5.725057433916314
5282318,CC(CN(C)C)CN1c2ccccc2CCc2ccccc21.O=C(O)/C=C\C(=O)O,4.625066614332372
5282379,CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C(=O)O)C(C)(C)CCC1,4.462418887965946
5282422,CCN(CC)Cc1nccn1-c1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1Cl.O=C(O)/C=C/C(=O)O,4.975067132581311
5282433,CCCCCOc1ccccc1/C(=C\SC)n1ccnc1,5.525070214007197
5282494,CCCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,4.575066120558585
5282517,CS(=O)(=O)O.C[C@H](N)C(=O)N[C@@H](C)C(=O)NC1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]12,4.675065563481473
5283349,CCCCC/C=C/C=C/C=O,4.213741341566504
5283387,CCCCCCCC/C=C\CCCCCCCC(N)=O,4.81418313384327
5283711,C=C1CC[C@H](O)C/C1=C\C=C1/CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12,4.767730861583398
5284341,Cl.Nc1ccc(-c2ccccc2)cc1,4.513741005673484
5284366,C[NH+](C)CCC(c1ccc(Cl)cc1)c1ccccn1.O=C([O-])/C=C\C(=O)O,4.212859164794546
5284369,Nc1ccccc1C(=O)OC/C=C/c1ccccc1,4.662858339053837
5284373,C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C,4.911360928468863
5284416,[Cl-].[Cl-].[Hg+2],6.114813429756687
5284421,CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC,4.191181852655808
5284439,C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1.O=C(O)/C=C\C(=O)O,5.175067531602198
5284441,CC(COc1ccccc1)N(CCCl)Cc1ccccc1.Cl,4.609343919618621
5284452,O.O.O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,4.313300289058509
5284459,O=[N+]([O-])/C=C/c1ccccc1,4.785232734659672
5284462,COP(=O)(OC)O/C(=C\Cl)c1cc(Cl)c(Cl)cc1Cl,4.263741378223658
5284469,C=C1C(CCl)(CCl)C2(Cl)C(Cl)C(Cl)C1(Cl)C2(Cl)Cl,4.93453355901806
5284499,CCCCCCCC/C=C\CCCCCCCCO,4.514183493305294
5284623,COc1cc([C@@H]2c3cc4c(cc3C(O[C@@H]3O[C@@H]5COC(c6cccs6)O[C@H]5[C@H](O)[C@H]3O)C3COC(=O)[C@@H]32)OCO4)cc(OC)c1O,5.0
5284629,CCO[C@@H]1O[C@H](C(COCc2ccccc2)OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O,5.2250671866126
5288209,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2ccc(O)cc2)C(C)(C)CCC1,4.702815283270797
5309446,Cl.Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1,5.0
5311,O=C(CCCCCCC(=O)Nc1ccccc1)NO,5.125066148344294
5311037,CCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3)n2C)n(CC)c1=O,4.575066120558585
5311067,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO,4.72506665764136
5311217,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1/C=C/C(=O)OC(C)(C)C,5.875072120889467
5311454,CC(C)(C)C(O)/C=C/c1ccc2c(c1)OCO2,4.525065849114242
5320128,C=CC(C)(O)CC/C=C(/C)CCC=C(C)C,4.263741378223658
53232,CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21,4.607684760605088
53249535,C/C=C/C(=O)Oc1c(CCCCCC(C)C)cc([N+](=O)[O-])cc1[N+](=O)[O-],4.663742450270192
53260965,C[N+](C)(C)CCO.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,4.215068332071345
53316382,O=C(Nc1ccc2[nH]ccc2c1)c1cc2cc(F)ccc2n1Cc1cccc(F)c1,4.613741880501372
53316393,NC(=O)N(O)[C@@H]1C=C[C@H](Oc2cccc(Oc3ccc(F)cc3)c2)C1,4.713741185950628
53316396,NC(=O)c1nc(-c2cccc(-c3cc(F)ccc3OCC(F)(F)C(F)(F)F)c2)n[n-]1.O.[K+],4.213741341566504
53316398,CN1CCN(Cc2cc(-c3ccc4[nH]c(=O)oc4c3)co2)[C@@H](c2ccc(F)cc2)C1.Cl.O,4.980563820931812
53316406,CCOP(=O)([O-])OCC.CCn1cc[n+](C)c1,5.367289696167046
53316407,CCCCCCCCCCCCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,5.260222027433789
5342,O=C1C(CCS(=O)c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1,4.525065849114242
53462,Cn1c(N)nc2c3cccnc3ccc21,4.285844663794339
5354284,Cc1cc(=O)oc2cc(O)cc(O)c12,4.212418393344408
5355858,C=CC(C)(CCC=C(C)C)OC(=O)/C=C/c1ccccc1,4.213741341566504
5361514,CC(C)[C@@H](C(=O)O[C@@H](C#N)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1,5.135670217501467
5362,CCCCC1(COC(=O)CCC(=O)O)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,4.56551093684881
5362115,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1.Cl,4.925066593428477
5362123,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O.Cl,4.625066614332372
5362376,CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1.Cl,4.575066120558585
5362564,CCC(C)C1N=C(C)C(C)S1,4.46374213260075
5362736,O=C1CCC/C=C\CCCCCCCCCC1,4.513741005673484
5364713,CCCCCCCC/C=C\CCCCCCCCOCCO,5.399931464864289
5365125,CCCCC(CC)COC(=O)/C=C\C(=O)OCC(CC)CCCC,4.314183049897348
5365672,CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCC,4.525065849114242
5365811,C/C=C/C(=O)CC,4.979236932226618
5365910,COC(=O)/C=C(\C)CCC=C(C)C,4.213741341566504
5365976,C=CCCC(=O)/C=C/C1C(C)=CCCC1(C)C,4.563741914109963
53665,O=C1OC(O)C(C(Cl)Cl)=C1Cl,4.6506583532481045
5366546,COC(C)(C)CCCC(C)C/C=C/C(C)=C/C(=O)OC(C)C,4.635427989682773
53672,CCOC(=O)COC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-],4.513741005673484
5368821,C/C=C(C)/C=C/C=C(C)C,4.391405342925596
5371002,CC(=O)/C=C/C1C(C)=CCC(C)C1(C)C,4.713741185950628
5371084,CCC(=O)/C=C/C1C(C)=CCCC1(C)C,4.462418887965946
5371728,CCCCCCCC/C=C\CCCCCCCC(=O)N(CCO)CCO,4.215511089241805
5372405,CCNP(=S)(OC)O/C(C)=C/C(=O)OC(C)C,5.013743456401169
5372813,C/C(C=O)=C\c1ccccc1,4.523549524181706
5377323,O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccccc1,4.6128594305347
5377791,CCOP(=O)(OCC)O/C(=C/Cl)c1ccc(Cl)cc1Cl,5.356868061298032
5378708,CCCCCCCC/C=C\CCCCCCCC(=O)OCCOC(=O)CCCCCCC/C=C\CCCCCCCC,4.147803121994556
5381,CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCS3)nc1,4.475065401067646
5383,CNC(=O)N(C)c1nnc(C(C)(C)C)s1,4.263741378223658
5387121,O=C(/N=N/C(=O)OCc1ccccc1)OCc1ccccc1,4.513741005673484
5388510,CC(C)(C)C(=O)/C=C/c1ccc(Cl)cc1,4.263741378223658
5388977,CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C.O=C(O)/C=C\C(=O)O,4.562532616068931
5388983,CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.O=S(=O)(O)O,5.2625308719134765
5391,CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21,4.548936967690299
5392,COP(=S)(OC)Oc1ccc(Sc2ccc(OP(=S)(OC)OC)cc2)cc1,4.613741880501372
5430,c1ccc2[nH]c(-c3cscn3)nc2c1,5.266633598736795
543323,C=C(C)CCCC(C)CCO,4.263741378223658
54339,c1ccc(CCNc2nc(-c3ccccc3)cs2)cc1,5.425066337915048
54360,CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1.Cl,4.98753479484531
54459,c1ccc2c(c1)OCC(C1=NCCN1)O2,4.925066593428477
5447130,NC(=O)N/N=C/c1ccc([N+](=O)[O-])o1,5.113740584126473
5452,CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2,5.2250671866126
5462355,CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O=S(=O)(O)O,4.896177737704235
5463081,C/C=C1/CC2C=CC1C2,4.263741378223658
5463934,CC(C)C/C=C(\C=O)c1ccccc1,4.513741005673484
546717,CCCCN(CCCC)C(=S)[S-].[Na+],4.613741880501372
54676478,CN(C(=O)c1c(O)c2ccccc2n(C)c1=O)c1ccccc1,4.525065849114242
54677470,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1,4.363300085234015
54678486,CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O,4.211978068785768
5468,CC(C(=O)O)c1ccc(C(=O)c2ccccc2)s1,4.82506550344328
54682468,CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12.Cl,4.204610143334136
54687772,Cc1cc(SC2=C(O)C[C@@](CCc3ccc(N)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO,4.513741005673484
54746,C=CCN1C[C@H](C(=O)N(CCCN(C)C)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,4.662533361958722
54778,CC1(C)CON(Cc2ccccc2Cl)C1=O,4.163741729847437
5482,Clc1ccc(C(Cn2ccnc2)OCc2ccsc2Cl)c(Cl)c1,5.2250671866126
54891,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O.Cl,4.717862780042411
54900,Cl.O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12,4.844404159265969
54911,CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1.Cl,5.425066337915048
54960,COC(=O)c1ccccc1CS(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1,4.463300182238377
5506,Cc1cccc(N(C)C(=S)Oc2ccc3c(c2)C2CCC3C2)c1,4.925066593428477
5510,Cc1cccc(N(C)C(=S)Oc2ccc3ccccc3c2)c1,4.912936500097637
55245,CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C,4.469404253356686
55283,CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O,5.525070214007197
5541,CC(=O)OCC(COC(C)=O)OC(C)=O,5.363742852536496
5546,Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1,4.3659045290122025
5564,Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl,4.639373448969897
5569,CCCN(CCC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],4.514183008753923
5576,CN1C(=O)OC(C)(C)C1=O,4.420856888356185
5578,COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,4.565068802830366
5585,Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1,5.2250671866126
5590,CC(C)(C)CC(C)(C)c1ccc(OCCO)cc1,4.816397087646009
5591,Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2,4.556869879382576
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56463,COc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3ccccc23)cc1,4.937532028478255
56638112,COc1ccc(C(=O)c2cccc(O)c2)c(OC)c1,4.214625313940747
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56846451,COc1cc2c(cc1OC)C(C(C(=O)N(CCc1ccc(OC)c(OC)c1OC)CCc1ccc(OC)c(OC)c1OC)c1ccccc1)=NCC2.Cl,5.337534210198326
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5702162,CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1.Cl,5.175067531602198
5702167,CN1CCC(=C2c3ccccc3Sc3ccccc32)CC1.O=C(O)/C=C\C(=O)O,4.849999245077862
5702220,CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1.Cl,4.962533031749156
5702746,CC[C@H](C)COC(=O)/C=C/c1ccc(N=Cc2ccc(OC)cc2)cc1,4.514625011834362
5708341,CCN(CC)CCCC(C)Nc1cc(/C=C/c2ccccc2Cl)nc2cc(Cl)ccc12,4.650000220873455
5717,COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12,4.937532980291678
5723,COc1cc(-c2ccc(=O)[nH]n2)ccc1OC(F)F,5.325065411861049
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5761,CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,4.0967422991520746
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5794,CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2,5.116767117623407
5801,Nc1ccccc1O,4.869515058999056
5842000,COP(=O)(OC)O/C(=C/Cl)c1cc(Cl)c(Cl)cc1Cl,4.139999376572404
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5857,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C,4.844404268637842
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59086459,CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2cnccn2)cc1Cl,4.563741914109963
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6,O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1,4.910450548969356
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6013,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O,4.566841647889207
6014,CC(CN1c2ccccc2Sc2ccccc21)N(C)C.Cl,4.713741185950628
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60196293,Cl.F/C(COc1ccc2c(c1)[nH]c1ccccc12)=C1/CN2CCC1CC2,4.650000220873455
60196297,Cc1cc(CC(C)CC(C)(C)C)n(O)c(=O)c1.NCCCO,4.59999938302362
60196321,CCC(=O)N(c1ccccc1)C1CCN(CC(O)c2ccccc2)CC1.Cl,4.514069991952009
60196322,CCC(=O)N(c1ccccc1)C1CCN(C(C)Cc2cccs2)CC1.Cl,5.007287461423716
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60196397,CCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC.CCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-],5.111096349638527
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60196421,COCCCCCCCCOCCC[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C,4.913739854908406
60196428,CC(C)c1ccc2c(C(C)C)cc(C(C)C)c(S(=O)(=O)[O-])c2c1.[Na+],4.5993670460550735
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60196438,COc1ccc(/C=C/S(=O)(=O)[N-]C(=O)c2ccc(C)cc2Cl)cc1.[Na+],4.563741914109963
60196440,O=C(O)/C=C/C(=O)O.O=C1c2ccccc2C(=O)N1CCc1noc(-c2ccc(CN3CCCCCC3)s2)n1,4.851619484401224
60196441,Cc1cc(F)ccc1-c1cc(N2CC[C@@H](O)[C@H]2CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,4.770461495953856
60198,C=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12,4.575066120558585
6028,Oc1c(Cl)cc(Cl)c(Cl)c1Cl,4.243420624346233
6035,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Br,4.90716009857024
6040503,CC(=O)/C=C/c1ccc2c(c1)OCO2,4.211538190213347
604152,C=C(C)c1cccc(C(C)(C)N=C=O)c1,5.363742852536496
60490,CC(c1cc2ccccc2s1)N(O)C(N)=O,4.46374213260075
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6051,Nc1ccc(N=Nc2ccccc2)cc1,4.563741914109963
6053,CN(C)c1ccc(N=Nc2ccccc2)cc1,5.1133006379917
60560,CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1.Cl,4.469404253356686
6063342,COc1ccc(/C=C/C(=O)c2ccc(OC)cc2OC)cc1,4.587533034993848
60662,COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C.Cl.Cl,5.775078654415969
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60795,O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1,4.925066593428477
608116,CC(c1ccc(O)cc1)c1ccc(O)cc1,4.277805801928384
60822,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Ca+2],4.679984645357408
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6084,COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC.Cl,4.775065717626766
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61594,Oc1ccc(Cl)cc1C1CCCC1,4.163741729847437
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61982,CC1CCC(C(C)(C)S)C(=O)C1,4.213741341566504
62130,CCn1c2ccccc2c2cc(N)ccc21.Cl,5.268177632715887
6215,CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,4.829602451071673
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62217,Nc1ccccc1C(=O)Oc1ccc2ccccc2c1,4.563741914109963
62276,CCOC(=O)C(C)OC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-],4.515955116499252
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62306,CC1COc2ccccc2N1C(=O)C(Cl)Cl,4.239404261667296
62311,COc1cc(-c2ccc(N)c(OC)c2)ccc1N.Cl.Cl,4.247991538524118
62329,Cc1c([N+](=O)[O-])c(C)c([N+](=O)[O-])c(C(C)(C)C)c1[N+](=O)[O-],4.313741892380999
62357,CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21OC(=O)c2ccccc21,4.575066120558585
62374,CC1=CC(=O)CC(C)(C)C1=O,4.204548234374419
62379,CCCCCCCCCCCCCC[n+]1ccccc1.[Br-],5.06374268759272
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623849,CC(c1ccccc1)(c1ccc(O)cc1)c1ccc(O)cc1,4.763742449724357
62418,CC(=O)O.CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CN)CCC[C@]21C,4.713741185950628
62430,CC(C)(C)N(CCO)CCO,4.199796544904412
62436,c1ccc(C2(N3CCCC3)CCCCC2)cc1,5.299997602857746
62459,CCCCCCCCCCCCN1CCCC1=O,4.563741914109963
62475,C1=CCC2CC=CC2C1,4.264625490520488
62479,COCN(COC)c1nc(N(COC)COC)nc(N(COC)COC)n1,4.263741378223658
62485,CC(C)(C)CC(C)(C)c1ccc(O)c(-n2nc3ccccc3n2)c1,4.860887040845761
62495,CN1CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1,4.800000874803203
6252910,NC(N)=NN=C(/C=C/c1ccc([N+](=O)[O-])o1)/C=C/c1ccc([N+](=O)[O-])o1,5.5750693855501225
62530,CC(C)(C)CC(C)(C)c1ccccc1O,4.66153752990695
62539,CCC(=O)C(=O)CC,4.745514763589291
62558,c1cc(N(CC2CO2)CC2CO2)ccc1OCC1CO1,4.46352108477994
62630,c1cc(C(c2ccc(OCC3CO3)cc2)C(c2ccc(OCC3CO3)cc2)c2ccc(OCC3CO3)cc2)ccc1OCC1CO1,4.755952563090682
62738,Cc1ccc(S(=O)(=O)C(I)I)cc1,4.713741185950628
627458,COc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl,4.576257839063734
6279,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,5.532091868899436
62829,C=CCC1=C(C)[C@@H](OC(=O)[C@@H]2[C@@H](C=C(C)C)C2(C)C)CC1=O,5.013743456401169
6291,C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@@]21C,4.694404553955776
62935,Cl.O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12,4.819403889689553
6294,Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)Cl)cc1,4.706723649694843
6295,CCc1ccc(C(c2ccc(CC)cc2)C(Cl)Cl)cc1,4.560232556915127
62960,CS(=O)(=O)O.NC1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]12,4.575066120558585
62969,COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC.Cl,5.064623747629928
62978,COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC.CS(=O)(=O)O,4.575066120558585
6319,c1ccc(Nc2ccc(Nc3ccccc3)cc2)cc1,4.615510386088232
6321253,CCN(CC)C(=O)N[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@@H]2N(C)C1,4.625066614332372
6336,CCCCC(C#N)(Cn1cncn1)c1ccc(Cl)cc1,4.515510821060017
636411,COc1ccc2[nH]c(S(=O)Cc3ncc(C)c(OC)c3C)nc2n1,4.66253302033249
6364671,CC/C=C\CC/C=C/C(OCC)OCC,4.613741880501372
6366,C=C(Cl)Cl,4.23663490881369
637930,N#C/C=C/C#N,4.193811204499042
638014,CC(=O)/C=C/C1=C(C)CCCC1(C)C,4.560967233897912
638015,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1,4.816397087646009
638024,O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,4.963301479817895
638034,CC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C,4.504419450108872
638186,Cl/C=C/Cl,4.528069055578149
638500,CC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C,4.213741341566504
64139,O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1,4.675065563481473
6418,CC(Cl)(Cl)C(=O)O,4.212859164794546
6420,O=C(Cl)C(Cl)(Cl)Cl,4.361978235529036
6420040,CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N.Cl,4.425066337915048
6422843,COC(=O)N(OC)c1ccccc1COc1ccn(-c2ccc(Cl)cc2)n1,4.163741729847437
6423,O=[N+]([O-])C(Cl)(Cl)Cl,4.965066882203362
6426773,CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCc1ccc(C)c(O)c1C(=O)[O-])[C@H]1O[C@](CC)([C@H]2CC[C@](O)(CC)[C@H](C)O2)C[C@@H]1C.[Na+],5.050000457140078
6428555,CCCC/C=C/C=C\C=O,4.613741880501372
6432394,CCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1.Cl,5.712539513924099
6433266,CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OCC(O)CO,4.46374213260075
6433356,CCC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O,4.59999938302362
6434871,O=C(/C=C/c1cccc(F)c1)NC1CC1,5.0
6436,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,4.512420160638305
6436059,CC(=O)/C=C/C=C1/C2CCC(C2)C1(C)C,5.425066337915048
6436079,CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C=O)C(C)(C)CCC1,4.287691302883682
6436135,CCC(CC)(CC(=O)Nc1cccc(/C=C/c2nc(C3CCC3)cs2)c1)C(=O)O,4.625066614332372
6436449,CC1(C)CC/C(=C/c2ccc(Cl)cc2)C1(O)Cn1cncn1,4.916397059698934
6436605,CC(C)(C)C(O)/C(=C\c1ccc(Cl)cc1Cl)n1cncn1,4.381013168096361
6436633,C/C=C\C/C=C/CCCCCCCCOC(C)=O,4.213741341566504
6436730,CN(C)CCN(Cc1cccs1)c1ccccn1.CN(C)CCN(Cc1cccs1)c1ccccn1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O,4.699589315336693
6437380,CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,4.949999401714239
643820,CC(C)=CCC/C(C)=C\CO,4.71065858558452
6439929,C/C=C1/C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,4.715068706033494
6440554,CC1(C)[C@H](C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2)[C@@H]1/C=C(\Cl)C(F)(F)F,5.53030743287234
6440940,CC1=C2[C@H](/C=C(\C)C(=O)O)CC[C@@H](C)[C@H]2CC1,4.248079937842878
644213,O=C(Nc1ccccc1)c1cc([N+](=O)[O-])ccc1Cl,4.213741341566504
6442842,Cc1c(COC(=O)[C@@H]2[C@H](/C=C(\Cl)C(F)(F)F)C2(C)C)cccc1-c1ccccc1,4.573999782519106
6446,C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,4.311098094004257
6450278,C/C=C1\C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,4.872509693359091
6450551,CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1,6.425043224235493
6451155,CCOC(=O)C1=NOC(c2ccccc2)(c2ccccc2)C1,4.163741729847437
6456,ClC(c1ccccc1)(c1ccccc1)c1ccccc1,5.013743456401169
64761,CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnn(CC)c2=O)CC1.Cl,4.572200779456594
64865,CC(C)(C)c1cc(CCC(=O)NN)cc(C(C)(C)C)c1O,4.46374213260075
6498,O=S1(=O)CC=CC1,4.278978754136288
6505,CCCCOC(=O)CC(CC(=O)OCCCC)(OC(C)=O)C(=O)OCCCC,4.886929009605695
65057,O=c1c(-c2ccccc2)c1-c1ccccc1,4.925066593428477
6505803,C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O,5.199998172182031
65067,c1csc(-c2ccc(-c3cccs3)s2)c1,4.713741185950628
6515,CCO[Si](CC)(OCC)OCC,4.813741694227632
6527,Cc1ccccc1OP(=O)(Oc1ccccc1C)Oc1ccccc1C,4.561978483923003
6528,Cc1ccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)cc1,4.85759488954904
6529,Cc1ccc(OP(=O)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)cc1,5.0641835980915655
65341,CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c1ccccc1.Cl,4.887534003692257
6536,CCN(CC)CCOc1ccc(C(O)(Cc2ccc(Cl)cc2)c2ccc(C)cc2)cc1,5.025064811878647
6536972,C=C1CC[C@H](O)C/C1=C\C=C1/CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12,4.490736068038995
6537,CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCCC,5.3137392092238045
6537489,O.S=C1NC=NC2N=CNC12,4.663742450270192
6537495,CC(=O)[O-].CC(=O)[O-].O.O.[Cd+2],6.92009553233328
6537498,CCC(Cl)CC(Cl)C(Cl)C(Cl)C(Cl)C(C)Cl,5.926135077097
6537506,Brc1cc(Oc2cc(Br)c(Br)c(Br)c2Br)c(Br)c(Br)c1Br,5.01197643807134
65399,CN1N=C(N)c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c3ncnc1c23,5.662538134679408
6540,CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC,4.83852022317064
6540478,C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC,4.812532441980386
6544,CC1=CC(=O)CC(C)(C)C1,4.201519929760529
65494,CCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2cccs2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O,5.564187474954164
65495,Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1.O=[N+]([O-])O,5.025064811878647
65552,O=C(O)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1,4.422584035978807
65620,Cc1ccc2c(Br)cc(Br)c(O)c2n1,4.925066593428477
656641,CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,5.125066148344294
656667,COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@@H]2CCCN(Cc3ccccc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1.Cl,5.675059397985098
656958,C=C[C@]1(C)C[C@@H](OC(=O)CSCCN(CC)CC)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O,4.800000874803203
657302,O=C1[N-]C(=O)C(c2ccccc2)(c2ccccc2)N1.[Na+],4.613741880501372
65758,Clc1ccccc1-c1nc(-c2ccncc2)no1,5.275069085807602
65768,O=C(NCCc1c[nH]c2ccccc12)c1cccnc1,4.575066120558585
65770,CCCCN1CCCC1C(=O)Nc1c(C)cc(C)cc1C,5.162532472754869
65776,Cc1c(C)n(Cc2ccccc2)c2ccc(C(=O)OCCN(C)C)cc12,5.125066148344294
65909,CC1(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)OCc2ccccc2-n2cccc21,4.9375346708241
6591,ClC(Cl)C(Cl)Cl,4.259781836169429
65948,CC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC2CN(C(c3ccccc3)c3ccccc3)C2)=C(N)N1,5.087531112893093
66030,CCCCCCCCCCCCc1ccc(O)cc1,5.013743456401169
66062,CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2.Cl,5.015513192693691
66064,CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.Cl.Cl,4.550000451689026
66069,CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21.Cl,5.01253338834003
6607,CC#C[C@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,4.625066614332372
6610,CCC(C)(C)c1cc(O)c(C(C)(C)CC)cc1O,4.513741005673484
66166,CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1,5.088962072994626
6618,CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1,4.239423706685018
6619,CC(C)(c1cc(Cl)c(O)c(Cl)c1)c1cc(Cl)c(O)c(Cl)c1,4.313741613619349
6620,Cc1cc(C(C)(C)c2ccc(O)c(C)c2)ccc1O,4.234924069142682
6621,O=S(=O)(c1ccccc1)c1ccc(Cl)cc1,4.513741005673484
6623,CC(C)(c1ccc(O)cc1)c1ccc(O)cc1,4.81245462181691
6624,CC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,4.563741914109963
6625,O=S(=O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,4.658468536676063
6633,Cc1ccc(S(=O)(=O)NC2CCCCC2)cc1,4.566841647889207
6635,O=S(=O)(Oc1ccc(Cl)cc1)c1ccc(Cl)cc1,4.385886409300663
6636,O=S(=O)(Oc1ccc(Cl)cc1)c1ccccc1,4.263741378223658
66461,CCCCC(O)(Cn1cncn1)c1ccc(Cl)cc1Cl,4.614182885618705
66491,O=C1NC(=O)c2cccc3cccc1c23,4.913739854908406
66494,O=C(O)c1ccccc1C(c1ccc(O)cc1)c1ccc(O)cc1,5.6133048882243815
66571,CCOc1cc([N+](=O)[O-])c(OCC)cc1N1CCOCC1,4.513741005673484
66573,CCn1c2ccccc2c2cc([N+](=O)[O-])ccc21,4.713741185950628
66666,C=Cc1ccccc1C=C,3.962565533426393
6669,CC(=O)c1c(C)c([N+](=O)[O-])c(C(C)(C)C)c([N+](=O)[O-])c1C,4.313741892380999
6670,Nc1ccc2ccccc2c1S(=O)(=O)O,4.205417157829308
667492,Cn1c(O)c(N=NC(N)=S)c2ccccc21,4.849999245077862
6688,O=C1c2ccccc2C(=O)c2c(O)ccc(O)c21,5.3137392092238045
6693,O=C1OC(=O)c2cccc3cccc1c23,4.709782800627574
6694,CCN(CC)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(=[N+](CC)CC)cc-3oc2c1.[Cl-],4.613741880501372
67005,Cc1c([N+](=O)[O-])cc2c(c1[N+](=O)[O-])C(C)(C)CC2(C)C,4.263741378223658
6702,Cc1ccc2c(c1N)C(=O)c1ccccc1C2=O,5.541186472719248
67054,Cc1ccc(N)cc1S(=O)(=O)O,4.213741341566504
6708701,C[C@@]12C(=O)OC(=O)[C@]1(C)C1CCC2O1,6.037539234706583
6709,O=C1c2ccccc2C(=O)c2c(Cl)cccc21,4.989797600928917
671,O=C(O)c1cc(O)c2ccccc2c1O,5.713745679171209
67123,O=C(OCCOCCOCCOC(=O)c1ccccc1)c1ccccc1,4.563741914109963
67172,Cc1cc(C2(c3cc(C)c(O)cc3C)OS(=O)(=O)c3ccccc32)c(C)cc1O,4.213741341566504
67215,CN(C)c1ccc(C(c2ccccc2)c2ccc(N(C)C)cc2)cc1,4.663742450270192
67236,O=C(Oc1ccccc1)c1ccc2ccccc2c1O,4.213741341566504
6724,O=C1C(=O)c2cccc3cccc1c23,4.264183209393846
67271,O=C(Nc1ccccc1SSc1ccccc1NC(=O)c1ccccc1)c1ccccc1,4.412639679071283
67274,COc1ccccc1NC(=O)c1cc2ccccc2cc1O,4.613741880501372
67277,O=C(Nc1cccc([N+](=O)[O-])c1)c1cc2ccccc2cc1O,5.21373849982727
6731,O=C1c2ccccc2C(=O)C1c1ccc2ccccc2n1,5.718035376740101
6732,CC(C)(C)C(=O)C1C(=O)c2ccccc2C1=O,4.218177153429844
67349,C[Si](Cl)(c1ccccc1)c1ccccc1,4.22490168790635
6741,C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)CO)[C@@]2(C)C=CC(=O)C=C12,4.513741005673484
6749,Oc1cccc2c(O)cccc12,4.263741378223658
6753,COc1c(C(C)(C)C)cc([N+](=O)[O-])c(C)c1[N+](=O)[O-],5.017285650812228
67589,O=C(CC(=O)C(F)(F)F)c1ccccc1,4.257594620832154
676166,OC[C@H]1O[C@@H](n2cnc3c(=S)nc[nH]c32)[C@H](O)[C@@H]1O,4.925066593428477
6766,c1ccc(-c2ccccc2-c2ccccc2)cc1,4.213741341566504
67686,S=C1SCN(Cc2ccccc2)CN1Cc1ccccc1,4.849999245077862
6772,CCc1ccc2c(c1)C(=O)c1ccccc1C2=O,4.663742450270192
6773,Cc1ccc2c(c1)C(=O)c1ccccc1C2=O,4.815510151306153
6777,O=C(OC1CCCCC1)c1ccccc1C(=O)OC1CCCCC1,5.240846059674957
67821,O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,4.663742450270192
6786,CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC,4.254982232839914
6787,CCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCC,4.71462499791959
67955,CNc1ncnc2nc[nH]c12,5.006286086190026
6796,c1ccc2c(c1)ccc1ncccc12,4.215291708543985
6809,O=C1NC(=O)c2ccccc21,4.503248808931341
6815,CCCC(c1cc(C(C)(C)C)c(O)cc1C)c1cc(C(C)(C)C)c(O)cc1C,5.708475754991934
68186,O=C1NCN(c2ccccc2)C12CCN(CCCOc1ccc(F)cc1)CC2,5.2250671866126
6828,CCN(C(=O)N(CC)c1ccccc1)c1ccccc1,4.513741005673484
68297,Nc1ccccc1Nc1ccccc1,4.712417711372639
68304,CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1.Cl,5.175067531602198
68539,CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21.Cl,5.21373849982727
6854,c1ccc2c(c1)[nH]c1ccccc12,4.2675227285185775
68570,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@H]2O,4.5350137623489495
6857648,[Au+].[C-]#N.[C-]#N.[K+],7.06398920428479
68589,Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1.O=[N+]([O-])O,5.144787583866575
68600,Cc1cc(C)cc(C(=O)OC2C[C@H]3CC[C@@H](C2)N3C)c1,5.450004148469349
6867,Cc1cc(=O)oc2cc(N(C)C)ccc12,4.313741892380999
6868,Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1,4.513300384485795
6872,O=C(Nc1ccccc1)c1ccccc1O,5.163739197141513
688145,CCNC(=O)/C=C/c1cccc(Br)c1,4.575066120558585
68848,CN1C[C@@H](NS(=O)(=O)N(C)C)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21,4.625066614332372
68909,COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1OC(F)F,5.887525600210392
6893,Cc1cccc(N)c1C,4.213741341566504
68942,O=C1c2ccccc2C(=O)C1c1ccc(F)cc1,4.899998417198648
68943,OC(C#CCN1CCCC1)(c1ccccc1)c1ccccc1,4.625066614332372
69150,O=C(c1ccc(O)cc1)c1ccc(O)cc1,4.263741378223658
6917655,CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C,4.813741694227632
6917728,CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2CCCN2CC)c1O.Cl,4.862532765683957
6917974,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)C[C@H]3O[C@]132,5.399996913372259
6918155,CC(C)C(=O)OCC(=O)[C@@]12O[C@H](C3CCCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C,6.199970640755866
6918493,COC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O,5.0
6918543,C=CCNc1nc(NCC=C)nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1.CS(=O)(=O)O.CS(=O)(=O)O,4.875065606358234
6928,CCc1cc(Cc2cc(CC)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1,6.163739197141513
69297,ON(Cc1ccccc1)Cc1ccccc1,4.46374213260075
69317,c1ccc(SCCSc2ccccc2)cc1,5.117731674588169
6950,CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,4.563741914109963
6969,O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,4.21022051670034
69765,CC(C)(C)c1cc([N+](=O)[O-])cc(C(C)(C)C)c1O,5.263738986859319
69779,O=C(Oc1ccccc1)c1cccc(C(=O)Oc2ccccc2)c1,6.34084471905937
6979,Nc1ccc(Cl)cc1[N+](=O)[O-],4.218177153429844
697993,S=c1[nH]c2ccccc2s1,4.513741005673484
69861,CC(C)(C)c1ccc(N)cc1,4.163741729847437
69908,CC(=O)c1ccc2c(c1)Cc1ccccc1-2,4.263299996095323
69912,Nc1ccc(Cl)cc1C(=O)c1ccccc1F,4.525065849114242
69925,O[Si](c1ccccc1)(c1ccccc1)c1ccccc1,4.563741914109963
700,NCCO,4.563741914109963
70038,O=C(c1ccccc1O)c1ccccc1O,4.218177153429844
7005,Oc1cccc2ccccc12,4.263741378223658
700999,S=C(Nc1ccccc1)Nc1ccccc1,4.256722339100216
7013,c1ccc(Nc2cccc3ccccc23)cc1,4.3608863046379
7018,O=C1c2ccccc2Cc2ccccc21,4.560659409978213
7022,Nc1ccc2cc(S(=O)(=O)O)cc(O)c2c1,5.2163965304521005
7031,CN(C)c1ccc(C(=O)c2ccc(N(C)C)cc2)cc1,4.540959914009275
70400,c1ccc(B(c2ccccc2)c2ccccc2)cc1,4.514183493305294
70425,CC(C)(C)c1ccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)cc1,4.861097600066406
7050,CCN(CC)c1ccc2c(C)cc(=O)oc2c1,4.286981169218665
7057,Nc1ccc2ccccc2c1,4.346359985351324
7062,CCN(CC)c1cccc(O)c1,4.454982509741578
707035,S=c1[nH]c2ccccc2[nH]1,4.162859343092146
7071,Nc1ccc(-c2ccc(N)c(N)c2)cc1N,4.613741880501372
7076,c1ccc(-c2cccc(-c3ccccc3)c2)cc1,4.386542629959735
7078,COc1ccccc1NC(=O)CC(C)=O,4.213741341566504
70837,O=C(c1ccccc1)c1ccc(O)c(O)c1O,4.260220446056332
7088,Clc1ccc2c(c1)Nc1ccccc1S2,4.475065401067646
70882,CCc1cc2cc(OC)c(OC)cc2c(Cc2ccccc2)n1,4.875065606358234
7092,Cc1ccc2oc(=O)ccc2c1,4.501088743127776
7097,CC(=O)OC(OC(C)=O)c1ccc([N+](=O)[O-])o1,4.60628619556025
7102,Nc1ccc(-c2ccccc2)cc1,4.551951028410095
71027,O=CC=C(c1ccccc1)c1ccccc1,4.160220376675784
7103,Oc1ccc(-c2ccccc2)cc1,4.2416281432662775
7104,O=C(O)c1cc2ccccc2cc1O,4.266842072034628
7108,c1ccc2c(c1)Nc1ccccc1S2,4.563741914109963
7111,Nc1ccc(-c2ccc(N)cc2)cc1,4.491182004034472
7112,Oc1ccc(-c2ccc(O)cc2)cc1,4.311098094004257
71128,CCN(CC)CCOC(=O)C(C)(c1ccccc1)c1ccccc1,4.962533031749156
7113,CC(=O)c1ccc(-c2ccccc2)cc1,4.313741892380999
7115,c1ccc(-c2ccc(-c3ccccc3)cc2)cc1,5.751634328387279
71203,CC[C@]12CCCN3CCc4c(n(c5ccccc45)C(=O)C1)[C@@H]32,4.787533008023305
71208,Cc1ccc(O)c2ncccc12,5.475071884768342
71267,Cc1cccc(C)c1NC(=O)CN1CCCCCC1,4.925066593428477
71346,CS(=O)(=O)O.O=C1CC2(CCCC2)CC(=O)N1CCNCC1COc2ccccc2O1,4.875065606358234
71386,CCCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C,5.3125293998496685
71399,CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1.O=C(O)CCC(=O)O,4.625066614332372
71412,CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1.Cl,4.763742449724357
71413,CCN(CC)CCCN(c1ccccc1)C1Cc2ccccc2C1.Cl,5.299997602857746
71587,Cl.Cl.OCCN1CCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1,5.0875337658011
71612,Cl.OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,5.069514531478501
71622,CCCc1ccc(OCC(=O)N2CCN(C(=O)COc3ccc(CCC)cc3OC)CC2)c(OC)c1,5.375068495587422
71645,COc1ccc(C(=O)c2ccc(C)cc2)c(O)c1,4.958907476551625
71693,c1ccc(OCc2ccc(CCCN3CCOCC3)cc2)cc1,5.625068446021812
7170,CCOC(=O)CC(=O)c1ccccc1,4.163741729847437
7175,CCCOC(=O)c1ccc(O)cc1,4.313741892380999
71750,Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2,7.136677139879544
7176,CC(C)COC(=O)c1ccc(N)cc1,4.675065563481473
71768,CC(C)(C)C1CCC(CC2=C(O)c3ccccc3C(=O)C2=O)CC1,4.525065849114242
7184,CCCCOC(=O)c1ccc(O)cc1,4.158468472879015
7188,S=C(SSC(=S)N1CCCCC1)N1CCCCC1,5.025064811878647
7192,CCOc1ccc2nc(N)sc2c1,4.767285891597878
72026,O=C(C1CCCCC1)N1CC(=O)N2CCCc3ccccc3C2C1,5.125066148344294
72098,O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)N1c2ccccc2Sc2ccccc21,4.925066593428477
72106,O=C(OCCN1CCOCC1)c1cccnc1Nc1cccc(C(F)(F)F)c1,4.575066120558585
7230,CC(C)(C)NSc1nc2ccccc2s1,4.306287117522189
7231,c1ccc2sc(SSN3CCOCC3)nc2c1,4.189183521894092
7232,c1ccc2sc(SNC3CCCCC3)nc2c1,4.266182133459241
7243,Nc1ccccc1N,5.113740584126473
7248,Cc1ccc(N)cc1C,4.310220688058546
7258,Oc1ccc(Cl)c(Cl)c1,4.220408558707372
7260,Cc1ccc(Cl)cc1N,4.255851805837459
7263,Nc1ccc(Cl)cc1N,4.9302689885079225
7264,Cc1ccc(O)c(N)c1,4.313300289058509
727,ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl,4.2933187760855045
7271,Oc1cc(Cl)c(Cl)cc1Cl,4.217286645624175
727200,S=C(NC1CCCCC1)NC1CCCCC1,4.642970982703611
7298,OC1CCCC1,4.514625011834362
7308,Cc1cc(O)c(C(C)(C)C)cc1Sc1cc(C(C)(C)C)c(O)cc1C,4.964626303428783
7327,O=S(=O)(Oc1ccc(Cl)cc1Cl)c1ccccc1,4.285014247872923
7329,Oc1ccc(Cl)cc1Sc1cc(Cl)ccc1O,4.564625524754355
73303,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12,4.72506665764136
7331,COc1ccc(C(=O)Nc2ccccc2)cc1[N+](=O)[O-],4.5106589666563455
73334,CCNC(=O)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.Cl,4.575066120558585
73356,CCOC(CN1CCN(CC(C)C(=O)c2ccccc2)CC1)c1ccccc1.Cl.Cl,4.918195718284474
7340,Cc1cc(N=Nc2ccccc2C)ccc1N,4.563741443087428
7347,CN(C)C(=S)SC(=S)N(C)C,5.702808710968012
7348,CCCCCCCCCCCC(=O)N(C)CC(=O)O,4.227615941282037
7352,C=C(C)C(=O)OCC(C)C,4.758030388086927
73665,CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1ccnc1,5.284147243643993
73668,CC(C)C(O)(c1ccc(OC(F)(F)F)cc1)c1cncnc1,4.31551101368512
73670,Clc1ccccc1-c1nnc(-c2ccccc2Cl)nn1,4.267731721153262
73672,CCC(C)(CC)c1cc(NC(=O)c2c(OC)cccc2OC)on1,5.721383468223144
73675,C[Si](Cn1cncn1)(c1ccc(F)cc1)c1ccc(F)cc1,4.656769081671442
7381,CC(C)(C)c1ccc(O)c(O)c1,4.3815543396237615
73828,COC(=O)c1nc(Cl)c(Cl)nc1N,4.975067132581311
73848,OCc1c2ccccc2cc2ccccc12,4.312418427240349
73852,O=C(c1ccc(O)cc1)c1ccc(O)cc1O,4.261542619095252
73864,Oc1ccc(C(c2ccc(O)cc2)(C(F)(F)F)C(F)(F)F)cc1,4.589848449689851
73957,CCCCOc1ccc(OCCCN2CCOCC2)cc1.Cl,4.675065563481473
74062,Brc1c2ccccc2cc2ccccc12,4.209343345809505
7418,Cc1cccc(C(=O)O)c1,5.019069910273063
7421,CN(C)c1cccc(O)c1,4.285449872254906
74266,CC(C)OP(=O)(CP(=O)(OC(C)C)OC(C)C)OC(C)C,4.563741914109963
7430,Nc1c(Cl)cc([N+](=O)[O-])cc1Cl,4.561098656288274
7438,C=C(C)C1CC=C(C)C(O)C1,4.311978166926638
74483,O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,4.263741378223658
7460,CC1=CCC(C(C)C)C=C1,4.513741005673484
7472,CN(C)c1ccc(N)cc1,5.074450710268701
7475,Nc1ccc([N+](=O)[O-])cc1,4.213741341566504
7483,CNc1ccc([N+](=O)[O-])cc1,4.262859062097027
74867,CC(=O)c1ccc2ccc3ccccc3c2c1,4.216397960042267
7492,O=[N+]([O-])c1ccc([N+](=O)[O-])cc1,4.363741849015041
74937,c1ccc(CCCc2ccncc2)cc1,4.513741005673484
7503,ClCc1ccccc1,4.216397960042267
75146,Cl.Nc1ccc(Nc2ccccc2)cc1,4.618623157443794
75194,O=C1C(I)=CC(=C(c2cc(I)c([O-])c(I)c2)c2ccccc2C(=O)[O-])C=C1I.[Na+].[Na+],4.925066593428477
7543,Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,4.278524093543161
75444,CC[NH+]=C1C=CC(=C(c2ccc(N(CC)CC)cc2)c2ccc(N(CC)CC)cc2)c2ccccc21.[Cl-],7.616184634019569
7546,Oc1cccc(Nc2ccccc2)c1,4.195514360958233
7547,O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1,5.115952696778436
75471,CC1(C)CC(O)CC(C)(C)N1,4.2554168016991865
7551,O=C(Nc1cccc(Cl)c1)OCC#CCCl,4.863742504409941
75547,Oc1ccc2c(c1)Cc1ccccc1-2,4.513741005673484
75575,Oc1ccccc1Cc1ccccc1O,4.213741341566504
75576,Oc1ccc(Cc2ccccc2O)cc1,4.208468644886757
75628,CC(C)c1ccc(OP(=O)(Oc2ccc(C(C)C)cc2)Oc2ccc(C(C)C)cc2)cc1,5.196194702845217
7563,Oc1ccc(Cc2ccccc2)cc1,4.247493670611565
7564,Nc1ccc(Nc2ccccc2)cc1,4.588741659275689
7567,CN(C)c1ccc(Cc2ccc(N(C)C)cc2)cc1,4.437860111152091
7571,COc1ccc(Nc2ccc(OC)cc2)cc1,4.605851380315747
7573,CC(C)Nc1ccc(Nc2ccccc2)cc1,5.314625820188693
7577,Nc1ccc(Cc2ccc(N)cc2)cc1,4.220856074430112
7578,Nc1ccc(Oc2ccc(Cl)cc2)cc1,4.473549578126719
7579,Nc1ccc(Oc2ccc(N)cc2)cc1,4.207595001681225
7586,c1cc(OCC2CO2)cc(OCC2CO2)c1,4.6672869104253705
7594,NC(=Nc1ccccc1)Nc1ccccc1,5.169402847402399
7595,O=C(Nc1ccccc1)Nc1ccccc1,5.311980839225761
76013,CC(C)(c1ccccc1)c1ccc(O)c(C(C)(C)c2ccccc2)c1,5.565739809146169
76063,Cc1nc2ccc(Cl)cc2[nH]1,4.914627352506853
7607,O=C=Nc1ccc(Cl)c(Cl)c1,4.570856804975408
7619,c1ccc2sc(SN3CCOCC3)nc2c1,5.0
76302,Oc1ccc(C(c2ccc(O)cc2)C(Cl)(Cl)Cl)cc1,4.213741341566504
7638,Oc1ccc(OCc2ccccc2)cc1,4.523100291965316
7642,CCCCC(CC)COC(=O)CCCCCCCC(=O)OCC(CC)CCCC,4.613741880501372
7648,C1CN(SSN2CCOCC2)CCO1,4.213741341566504
7673,S=C=Nc1ccccc1,4.199796544904412
7693,O=C=Nc1ccc(Cl)cc1,5.8137501792209125
76973791,CS(=O)(=O)O.Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C.O,4.866804928113818
7713,c1ccc(OCCOc2ccccc2)cc1,4.413962669464099
7732,COc1ccc(N)cc1,4.217286645624175
77328,O=S1(=O)CC(Cl)(Cl)C(Cl)(Cl)C1,6.263762901095271
77993,CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12,4.800000874803203
7812,Nc1ccc(Cl)cc1,4.206287124938448
7813,Cc1ccc(N)cc1,4.546132686894934
78138,O=C(Cl)c1cc(C(=O)Cl)cc(C(=O)Cl)c1,4.263741378223658
7814,Nc1ccc(N)cc1,4.425196155692288
78170,COc1cc(NC(=O)CC(C)=O)c(OC)cc1Cl,4.387859997699184
7819,C=CC(=O)OCC(C)C,4.316842149714215
7820,COC(=O)CCC(=O)OC,4.25195159008836
78435,COC(=O)c1c(C)cc(O)c(C)c1O,4.213741341566504
785,Oc1ccc(O)cc1,4.266398330965695
7864,COCCl,4.247023231722466
7899,O=C(O)CCCl,4.208031603602314
79242,NNC(=O)OCc1ccccc1,4.263741378223658
7943,COC(=O)CC(=O)OC,4.246367922979596
7949,Cc1cc(C)cc(N)c1,4.208031603602314
79633,CC(C)c1ccc2sc3ccccc3c(=O)c2c1,4.763742449724357
7964,Clc1ccccc1,4.6199625108339815
79688,Oc1ccc(-c2ccccc2)c(Cl)c1,4.613741880501372
79717,Cc1cc(C(C)(C)c2cc(C)c(O)c(C)c2)cc(C)c1O,4.47852324635995
79878,CCN(CC)c1ccc(C(=O)c2ccccc2C(=O)O)c(O)c1,4.638080126501895
8003,CCCCC,4.270856277341564
80277,FC(F)C(F)(F)OCC(Cn1cncn1)c1ccc(Cl)cc1Cl,4.566398157753703
803,O=C(O)C(=O)Cc1c[nH]c2ccccc12,4.513741005673484
8041,C=CC(=O)NCNC(=O)C=C,4.513741005673484
80434,Nc1ccc(Oc2ccc(N)c(N)c2)cc1,4.713741185950628
8050,CCCCCCCCCC(=O)OC,4.321753025989589
8066,OCC#CCO,4.257594620832154
8071,COCCOC,5.034464354719338
80777,COc1ccc(OC)c(NC(=O)CC(C)=O)c1,4.263741378223658
8086,CC(O)CNCC(C)O,4.211098050597789
8113,OCCNCCO,4.263741378223658
8117,OCCOCCO,4.201088441984586
8124,CCCCCCCC(=O)Cl,4.21022051670034
81259,CC(C)CC(C)(c1ccc(O)cc1)c1ccc(O)cc1,4.963300448221888
81284,CO[Si](OC)(c1ccccc1)c1ccccc1,4.46374213260075
8134,COCCOCCO,4.563741914109963
81346,CCCOC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)OCCC,4.763742449724357
8142,CCCCCCCCCl,4.199796544904412
8143,CCCCCCCCN,4.568623368046997
8150,COCCOCCOC,4.212859164794546
8152,CCCCCCCCCCCC[N+](C)(C)C.[Cl-],4.615068031583153
8172,OCCOCCOCCO,4.197651202006771
8196,CCCCOCCOCCSC#N,4.53116778564157
8227,CCCCC(CC)CN1C(=O)C2C3C=CC(C3)C2C1=O,4.563741914109963
8228,CN(C)CCCN1c2ccccc2CCc2ccccc21.Cl,5.163739197141513
8247,CC(=O)NNc1ccccc1,4.466842080246629
8268,OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C(Cl)(Cl)Cl,4.613741880501372
8289,O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1,4.539848515304607
82917,[Cl][V][Cl].c1cc[cH-]c1.c1cc[cH-]c1,4.66109748796222
8292,CCOP(=S)(OCC)Oc1ccc(S(C)=O)cc1,4.413741353304495
8295,O=P(OCCCl)(OCCCl)OCCCl,4.713741185950628
8305,O=S(=O)(c1ccc(Cl)cc1)c1cc(Cl)c(Cl)cc1Cl,4.514183008753923
83050,O=C(c1ccccc1)c1cccc(O)c1,4.257158653534753
83119,CC(C)(c1ccc(Oc2ccc(N)cc2)cc1)c1ccc(Oc2ccc(N)cc2)cc1,4.213741341566504
83322,CCN(CCC#N)c1ccc(N=Nc2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1,4.913739854908406
8341,Nc1ccc2c(c1)C(=O)c1ccccc1C2=O,6.517712556920762
8343,CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC,5.163739197141513
8345,CCCCOCCOC(=O)c1ccccc1C(=O)OCCOCCCC,4.223099870468808
8346,CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC,4.165068363070213
83648,O=C1C=CC(=O)N1c1ccc(Cc2ccc(N3C(=O)C=CC3=O)cc2)cc1,5.3137392092238045
83656,CCc1cc(Cc2cc(CC)c(N)c(CC)c2)cc(CC)c1N,4.663742450270192
8371,O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl,4.214626215404154
8373,Cc1ccccc1C(=O)O,4.521752488899852
8390,Cc1ccc(N)cc1[N+](=O)[O-],4.9606572775659865
83975,CC(C)=CC1C(C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C,4.369403595340373
8398,Cc1cc(Cc2cc(C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1,5.512644290939136
8407,O=[N+]([O-])c1ccccc1Nc1ccccc1,4.316398284175005
8411,COc1cc(-c2ccc(N)c(OC)c2)ccc1N,4.216181858051993
8413,Cc1cc(-c2ccc(N)c(C)c2)ccc1N,4.269961828377468
8418,c1ccc2cc3ccccc3cc2c1,4.556984713753325
8425,Oc1ccc(Cl)cc1Cc1ccccc1,4.461105219017048
8428,CCNc1cc(O)ccc1C,4.318622162303614
8433,O=C(CC(=O)c1ccccc1)c1ccccc1,4.182522555879081
8441,COC(=O)c1ccc(C(=O)OC)cc1,5.658031591820062
8442,CCCCCCCCS(=O)C(C)Cc1ccc2c(c1)OCO2,4.705416948905316
8455,CCC(C)(C)c1ccc(O)c(C(C)(C)CC)c1,4.568623368046997
8461,Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],4.819963058174472
84677,Oc1ccc(C(=C(Cl)Cl)c2ccc(O)cc2)cc1,4.214625313940747
84733,SCCOCCOCCS,5.3137392092238045
8478,CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1.[Cl-],4.6641831774021885
8491,Cc1ccc([N+](=O)[O-])cc1Cl,4.208468644886757
8502,O=C(Cl)c1ccc([N+](=O)[O-])cc1,5.2717517603024655
8540,O=[N+]([O-])c1cc(C2CCCCC2)c(O)c([N+](=O)[O-])c1,5.065067471277113
8569,COc1ccc(C(=O)c2ccccc2O)c(O)c1,4.215068332071345
8570,COc1ccc(C(=O)c2ccc(OC)cc2O)c(O)c1,4.560659409978213
8571,O=C(c1ccc(O)cc1O)c1ccc(O)cc1O,4.288521116529627
8572,O=C(c1ccccc1)c1ccc(O)cc1O,4.209579249697906
85821,CCCCCCC(C)Nc1ccc(Nc2ccccc2)cc1,4.663742450270192
85862,CC(CN)CCCN,4.613741880501372
8588,CCn1c2ccccc2c2cc(N)ccc21,4.513741005673484
8594,O=C(O)c1ccccc1C(=O)Nc1cccc2ccccc12,4.413741353304495
85979,CC(CC=O)c1ccccc1,4.213741341566504
86013,CCOc1ccc2c(c1)C(C)CC(C)(C)N2,4.46374213260075
8607,O=C1c2ccccc2C(=O)N1SC(Cl)(Cl)Cl,5.219963665711476
86102,CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1,4.786105851379348
86132,CC(C1CC1)C(O)(Cn1cncn1)c1ccc(Cl)cc1,4.566398157753703
86138,N#CC(CCc1ccc(Cl)cc1)(Cn1cncn1)c1ccccc1,4.713741185950628
8615,Nc1ccccc1C(=O)OCCc1ccccc1,4.412859586300061
86171,CCC(Cc1ccccc1)(C(=O)c1ccc(N2CCOCC2)cc1)N(C)C,4.513741005673484
86173,CC1COC(Cn2cncn2)(c2ccc(Oc3ccc(Cl)cc3)cc2Cl)O1,4.213741341566504
86210,CC1(C)CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1,5.013743456401169
86211,CC(C)C1CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1,4.668176046826491
86287525,Cc1[nH]nc2c1N=C(c1ccccc1Cl)c1cc([N+](=O)[O-])ccc1N2,5.21373849982727
86296,CC#Cc1cc(C)nc(Nc2ccccc2)n1,4.514183493305294
8633,CC1CCC(C(C)C)C(OC(=O)c2ccccc2N)C1,4.719961418785363
86354,CCc1nn(C)c(C(=O)NCc2ccc(C(C)(C)C)cc2)c1Cl,4.563741914109963
86367,Cc1cc(C2CC2)nc(Nc2ccccc2)n1,4.263741378223658
86398,N#Cc1c[nH]cc1-c1cccc2c1OC(F)(F)O2,4.563741914109963
8640,Nc1cccc2ccccc12,4.262419717785381
86583,CCC(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,4.322201489025176
86607,CCC(C)OC(=O)c1ccc(O)cc1,4.212420024703954
8663,Oc1ccc2ccccc2c1,4.333495116420082
8679,c1ccc(Nc2ccc3ccccc3c2)cc1,4.590070445495464
8689,c1ccc(N=NNc2ccccc2)cc1,4.50633950171805
8691,Cl.Nc1ccc(N=Nc2ccccc2)c(N)n1,4.766782597671636
87019,c1cc(CCCc2ccncc2)ccn1,4.213741341566504
87244,CC[Si](OC(C)=O)(OC(C)=O)OC(C)=O,4.313962471139174
87293,CCN(CC)c1ccc(C=O)c(O)c1,4.213741341566504
87323,N#Cc1nc(Cl)c(Cl)c(Cl)c1Cl,5.013743456401169
87391,CCO[Si](CC(C)C)(OCC)OCC,5.013743456401169
8749,CN(C)c1ccc(N=O)cc1,4.838081205028531
8765,Nc1ccc(Sc2ccc(N)cc2)cc1,4.46374213260075
87984,CCN(CCN)c1cccc(C)c1,4.21176152568103
8805,CC(=O)Nc1ccc(C(=O)CCl)cc1,4.637639705204161
8809,CC(COc1ccc(C(C)(C)C)cc1)OS(=O)OCCCl,5.011539149464427
8813,N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1.O=S(=O)(O)CCO.O=S(=O)(O)CCO,4.324769783639564
8814,CC(C)(C)CC(C)(C)c1ccc(O)cc1,4.713741185950628
8816,CCCCCCCCCCCCCCCC[n+]1ccccc1.[Br-],4.957099055353061
8944,CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1,5.425066337915048
8955,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,4.6196247499755385
896,COc1ccc2[nH]cc(CCNC(C)=O)c2c1,4.207158838240982
8980,CN(C)CCOC(c1ccccc1)c1ccccc1.Cl,4.261098204687993
8981,CC1=CC(C)(C)Nc2ccccc21,5.075353786746047
9046,C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC5CCCC5)ccc4[C@H]3CC[C@@]21C,4.525065849114242
90462,O=c1c2ccccc2nnn1CCl,4.213741341566504
9051,CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C,4.575066120558585
90547,Cl.NNc1ccc(C(=O)O)cc1,7.559090917934782
90571,COC(OC)(C(=O)c1ccccc1)c1ccccc1,4.614182885618705
9074,O=Nc1ccc(Nc2ccccc2)cc1,4.262640041297173
91505,CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1.Cl,4.749999855918706
91511,c1cc(OCC2CO2)ccc1Cc1ccc(OCC2CO2)cc1,4.18785972823175
9153,c1ccc2c(c1)-c1cccc3c1c-2cc1ccccc13,4.593871561611838
9154,c1ccc2c(c1)-c1cccc3cccc-2c13,4.209781709795558
9158,c1ccc2cc3c(cc2c1)-c1cccc2cccc-3c12,5.619969752032169
91590,CSc1nc(NC2CC2)nc(NC(C)(C)C)n1,4.663742450270192
91593,c1cc(N(CC2CO2)CC2CO2)ccc1Cc1ccc(N(CC2CO2)CC2CO2)cc1,4.563741914109963
91610,COc1ccc2c(c1)C(=O)N(CCc1ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc1)C(=O)C2(C)C,5.025064811878647
9164,c1ccc2cc3c4ccccc4c4ccccc4c3cc2c1,5.311980839225761
91649,CC(C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1,4.577524926719745
91656,CC(C)(C)C(O)C(Oc1ccc(-c2ccccc2)cc1)n1cncn1,4.713741185950628
91664,COP(=S)(OC)Oc1c(Cl)cc(C)cc1Cl,4.613741880501372
91670,CCCCC(=O)OCC(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,5.025064811878647
91673,CCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1,4.713741185950628
91677,O=C1C(Cl)C(CCl)CN1c1cccc(C(F)(F)F)c1,4.613741880501372
91683,OC(c1ccc(F)cc1)(c1cncnc1)c1ccccc1Cl,4.513741005673484
91688,CCCCCCCCn1sc(Cl)c(Cl)c1=O,4.213741341566504
91692,O=C(Nc1ccccc1)N(Cc1ccc(Cl)cc1)C1CCCC1,5.21373849982727
91693,CCCC(Cn1cncn1)c1ccc(Cl)cc1Cl,4.613741880501372
91697,CC1(C)Cc2cccc(N)c2O1,4.46374213260075
91699,CCCOCC(=Nc1ccc(Cl)cc1C(F)(F)F)n1ccnc1,4.614182885618705
91707,CCOC(=O)[C@@H](C)Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1,4.213741341566504
91708,O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(Oc2ncc(C(F)(F)F)cc2Cl)c(Cl)c1,5.0826310494787705
91731,O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1Nc1ncc(C(F)(F)F)cc1Cl,5.06374268759272
91735,O=C(Nc1ccc(F)cc1F)c1cccnc1Oc1cccc(C(F)(F)F)c1,5.372613658301634
91742,CCOc1ccc(NC(=O)OC(C)C)cc1OCC,4.313741892380999
91753,CC(COc1ccc(Oc2ccccc2)cc1)Oc1ccccn1,4.764183802098605
91757,CSC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C(=O)SC)c1CC(C)C,5.316394684686533
91766,O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1F,4.713741185950628
91768,CC(C)[C@@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1,5.129888844635599
91771,O=c1c(C2CC(c3ccc(-c4ccc(Br)cc4)cc3)Cc3ccccc32)c(O)sc2ccccc12,4.72506665764136
91776,COC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C2=NCCS2)c1CC(C)C,6.113734940970243
91778,CCOCn1c(-c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F,5.863755198253857
91864482,CCC(=O)N(c1ccccc1)[C@H]1CCN(CCc2cccs2)C[C@H]1C.Cl,4.878315433055935
919792,O=C(c1ccc(O)cc1)c1ccc(O)c(O)c1O,4.861978499823175
92151,Cl.OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2,4.975067132581311
92238,CC1(CO)CN(c2ccccc2)NC1=O,4.213741341566504
92278,CCN(CCC#N)c1ccc(N=Nc2ccc([N+](=O)[O-])cc2)cc1,5.21373849982727
9270,C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C[C@@H](OC(C)=O)CC[C@@H]4[C@H]3CC[C@@]21C,4.525065849114242
92727,Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O,4.9625313812432506
9275,CCCCC(CC)COP(=O)(O)OCC(CC)CCCC,4.238300271509102
92806,CCN(CC)CCOC(=O)C(c1ccccc1)C1CCCCC1.Cl,4.737532494690927
92873,CCOC(=O)c1ccccc1C(=C1C=C(Br)C(=O)C(Br)=C1)c1cc(Br)c(O)c(Br)c1,4.290010486974097
929262,CC1(C)CCC[C@]2(C)[C@H]3CC(=O)O[C@]3(C)CC[C@@H]12,4.513741005673484
9298,COP(=S)(OC)Oc1cc(Cl)c(Cl)cc1Cl,4.516842217946386
9300,CNP(=O)(OC)Oc1ccc(C(C)(C)C)cc1Cl,4.763742449724357
93118,CC(c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(O)cc1,4.163741729847437
9324,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,4.164625913060795
93312,Nc1ccc(C(=O)OCCCOC(=O)c2ccc(N)cc2)cc1,4.263741378223658
93335,CC(C)CC(C)N(c1ccccc1)c1ccc(N)cc1,4.563741914109963
93365,CC(Cc1ccc(C(C)(C)C)cc1)CN1C[C@@H](C)O[C@@H](C)C1,4.513741005673484
93379,O=C(Nc1ccccc1)Nc1ccnc(Cl)c1,4.513741005673484
9351,Cl.NNc1nncc2ccccc12,4.263741378223658
93516,CCOP(=S)(Oc1cnc(C(C)(C)C)nc1)OC(C)C,4.613741880501372
9352,CC(=O)Nc1ccc2c(c1)Cc1cc(NC(C)=O)ccc1-2,4.93940421941592
93528,CCCCCC(C)OC(=O)COc1ccc(Cl)c2cccnc12,4.613741880501372
9403,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1,4.644404532301282
9414,CNC(=O)Oc1cc(C)c(N(C)C)c(C)c1,4.513741005673484
9444,Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,5.169404992558903
9454,Cc1c(Cl)c(=O)oc2cc(OP(=O)(OCCCl)OCCCl)ccc12,4.925066593428477
94544,BrCc1cccc(Oc2ccccc2)c1,4.213741341566504
9462,Nc1ccc(-c2ccc(F)cc2)cc1,4.513741005673484
94647,Clc1cc(C(Cl)(Cl)Cl)cnc1Cl,4.263741378223658
9502,CON(C)C(=O)Nc1ccc(Cl)c(Cl)c1,4.237859723504712
95170,Brc1ccc(Oc2ccc(Br)cc2Br)c(Br)c1,4.513300384485795
9552079,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1,5.617730743424321
9556529,Clc1ccc(CO/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1.O=[N+]([O-])O,5.462538070709485
9567,Cc1nc2ccccc2c(=O)n1-c1ccccc1Cl,4.673099104546961
9568,Cc1ccccc1C(OCCN(C)C)c1ccccc1.Cl,5.013743456401169
9568078,Cc1ccc(/C=N/n2c(-c3ccccc3)csc2=S)cc1,4.625066614332372
9568628,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC,5.350003492533959
9570071,CNC(=O)O/N=C/C(C)(C)SC,4.159781580890587
9570290,CCOP(=S)(OCC)O/N=C(\C#N)c1ccccc1,4.513741005673484
9570438,N/C(=N\N=C\c1ccc(Cl)cc1)N/N=C/c1ccc(Cl)cc1,4.925066593428477
9570475,C/C(=N\O)c1ccc(OCC(=O)N2CCCCC2)cc1,4.975067132581311
9571280,CC(C)=CCC/C(C)=C/C=N/O,4.46374213260075
95717,O=C1CCCc2c1cc1ccc3cccc4ccc2c1c34,4.758468460984394
9576412,Cc1nn(C)c(Oc2ccccc2)c1/C=N/OCc1ccc(C(=O)OC(C)(C)C)cc1,4.413741353304495
9578570,CO/N=C(\C(=O)OC)c1ccccc1CO/N=C(\C)c1cccc(C(F)(F)F)c1,6.163739197141513
96088,Oc1ccc2c(c1)-c1ccccc1C2,4.163741729847437
96359,CCCCC(CC)COC(=O)CC#N,5.563741914109963
9690,O=C(Nc1ccc2c(c1)Cc1ccccc1-2)C(F)(F)F,4.46374213260075
969491,ClC1=C(Cl)[C@]2(Cl)[C@@H]3[C@@H]4C[C@@H]([C@H]5O[C@@H]45)[C@@H]3[C@@]1(Cl)C2(Cl)Cl,4.863742504409941
969494,CN1CCN(CCC(=O)N2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,4.800000874803203
969516,COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O,4.611098117932897
970,O=C(O)CC(=O)C(=O)O,4.312418427240349
9719,O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1,5.025064811878647
97354,Cc1cccc(OCCOc2cccc(C)c2)c1,4.738313751793078
9782,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,4.363741849015041
9786,[F][Sn]([c]1ccccc1)([c]1ccccc1)[c]1ccccc1,7.113509274827518
9787,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21.CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21.O=C(O)[C@H](O)[C@@H](O)C(=O)O,5.519005887362123
9799979,CCc1nn(C2CCCCC2)c2cc(C3(C#N)CCC(C(=O)O)CC3)ccc12,4.163741729847437
9801803,C=C1/C(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@@H](O)C4CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O,4.775065717626766
9818306,CC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,4.575066120558585
9821217,COc1ccc(OC(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1,5.3137392092238045
9827529,N#Cc1ccc(C/C(=N/NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2cccc(C(F)(F)F)c2)cc1,4.263741378223658
98282,CC1CN(c2ccccc2)NC1=O,4.263741378223658
9831581,CCOc1ccc2[nH]cc(C(=O)NCc3ccccc3)c(=O)c2n1,4.713741185950628
9839190,CNCc1ccc(NC(=O)c2c[nH]c3c2C(=O)CCC3)cc1,5.963730504257184
9839306,C#CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)CC1=O,4.966841727824601
9843744,Nc1cc2c3c(c1)C(c1ccccc1)=N[C@@H](NC(=O)c1cccnc1)C(=O)N3CC2,4.213741341566504
9849425,Nc1ccc2cc3ccc(N)cc3nc2c1.Nc1ccc2cc3ccc(N)cc3nc2c1.O=S(=O)(O)O,5.375068495587422
9849616,CCc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1,4.313741892380999
9850056,Cc1ccc2oc(CN(Cc3ccccc3)C(=O)Nc3c(F)cc(F)cc3F)c(-c3ccc(Cl)cc3)c2c1,5.427558260088147
9850878,C=C[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)[C@H](N)C(C)C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O,5.050000457140078
9855795,C=C(C)[C@@H]1CCC2=CCC[C@@H](C)[C@]2(C)C1,4.413741353304495
98613,NNc1nc(-c2ccccc2)cs1,4.501519897655744
98615047,CC1(C)[C@@H]2CC[C@]3(C2)[C@@H]1C(=O)CCC3(C)C,5.013743456401169
9862076,Cc1ccc(-c2c(Cl)nc(C#N)n2S(=O)(=O)N(C)C)cc1,5.014182971280543
9865233,CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4c(F)cccc4C#N)c3)cnc2n1,5.613732957894986
9865514,Cc1cc2c3c(c1)C(c1ccccc1)=N[C@@H](NC(=O)c1ccncc1)C(=O)N3CC2,4.863742504409941
9872438,COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COc1cc(=O)n3cccc(OCCN4CCCCC4)c3n1)C2=O,4.886390848926972
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992,Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,4.22265076302055
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9936739,COC(=O)N(C(=O)N1COC2(C(=O)OC)Cc3cc(Cl)ccc3C2=N1)c1ccc(OC(F)(F)F)cc1,4.975067132581311
9948,O=C(Cc1ccccc1)c1ccccc1,4.213741341566504
9949821,CC(C)c1nnc2ccc(-c3ocnc3-c3cc(F)ccc3F)cn12,4.313741892380999
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9984487,CS(=O)(=O)O.Cc1cc(CCN2CCN(c3nsc4ccccc34)CC2)cc2c1NC(=O)CC2(C)C,4.713741185950628