smiles,score
CC(C)Sc1ccc(CC2CCN(C3CCN(C(=O)c4ccnc5ccccc45)CC3)CC2)cc1,1.9218519486185984e-46
Cc1nnc2c(NC3CCCC3)nc3ccccc3n12,0.0003151379747373
NC1=NCCC(C(F)(F)F)C1,0.160714625368044
O=C(C[C@@H](O)c1cccc(F)c1)Nc1cc(F)ccc1O,0.0217503593444503
Cc1cc(F)c([C@@H]([NH3+])[C@H]2Cc3ccccc3O2)cc1F,0.0010828866277077
NCCc1c[nH]c(CCC(c2ccccc2)c2ccccc2)n1,2.399621515240483e-11
Nc1cc(C(F)(F)F)c(S(N)(=O)=O)cc1S(N)(=O)=O,0.3678794411714423
Cc1ccccc1NC(=O)COC(=O)c1ccc(Br)o1,0.0555414883310688
OC(CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccc(Br)cc1,7.168404237360134e-33
CC(C)C(NC(=O)Cn1c(-c2cccs2)ncc(NC=O)c1=O)C(=O)C(F)(F)F,1.5294153802380508e-06
Cc1cc(N2CC[C@H](C)[C@H](O)C2)nc(C)[nH+]1,0.0001881774796065
CCOC(=O)[C@]1(Cc2cccc(Cl)c2)CCCN(C(=O)c2ccnn2C)C1,1.98100879804898e-13
Cn1cc(C2=C(c3cn(CCCCCSC(=N)N)c4ccccc34)C(=O)NC2=O)c2ccccc21,4.377979943309436e-26
CC[C@@](C)([C@@H]([NH3+])c1cc(Br)ccc1F)N1CCOCC1,3.889111572261008e-08
CCCCc1nc2ccccc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,5.073935589580236e-19
Cc1ccc(OC2CCN(CCN3CCCc4ccccc4C3=O)CC2)cc1,2.2454753407537404e-24
CCCOC(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(F)(F)C(=O)NCCN1CCOCC1,0.0
COc1ccc(CCNCC(O)COC(=O)c2cccc(C)c2)cc1OC,7.34049789838171e-18
Fc1cccc(N2CCNCC2)c1,0.340232864574049
Cc1cccc(C(=O)N2CCC(N3CCC(Cc4ccc(S(=O)(=O)c5cccc(Cl)c5)cc4)CC3)CC2)c1N,4.8870285666812097e-48
O=C1C(Cl)=C(Nc2ccc(CCO)cc2)C(=O)c2cnccc21,0.0020230985645724
CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C,0.0
Cc1cc(S(=O)(=O)N2CCN(C(=O)[C@H]3C[C@H]3c3ccc(Cl)cc3)CC2)c(C)s1,1.1399918530443554e-12
CCCC1CCNc2cc3oc(=O)cc(C(F)(F)F)c3cc21,0.0005796274432709
CCc1nn(CC)c(C[C@@]2(C3CC3)CCC[NH2+]2)c1Br,4.5277536338737644e-10
CC[C@H]1Nc2cc3nc(O)cc(C(F)(F)F)c3cc2C[C@H]1C,0.0001795602054258
CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@H]1c1ccc(OC)cc1,4.270237971458052e-49
O=C(O)CC[C@H](NC(=O)c1ccccc1Br)C(=O)O,0.1271357329320356
CC(C)C(NC(=O)Cn1c(-c2ccccc2)ncc(NC(=O)OCC(F)(F)F)c1=O)C(=O)C(F)(F)F,6.740042981065982e-14
COc1ccc(Cn2cnc3c2C(OCc2cccc(C)c2)N(C)N(C)C=N3)cc1,2.0942633316800926e-20
COc1ccc(C(=O)/C=C(\C)Nc2ccc(F)cc2F)cc1,0.0006671470977542
C=C(CNC(C)=O)[C@@H]1CC[C@]2(C(=O)NCCCCCCCCCCC(=O)O)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,0.0
Cc1cc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NS(C)(=O)=O)C(c2ccccc2)c2ccccc2)ccc1CN,4.636683606540915e-47
CCSc1nc2ccccc2c(=O)n1CCc1ccccc1,5.338184201447704e-06
COCCOC(=O)NCC(C)(C)NCC(O)COC(=O)c1ccccc1F,3.121259130583772e-16
CC(C)Oc1cccc(-n2c(NNC(=O)Nc3ccc(C(F)(F)F)cc3)nc3ccccc3c2=O)c1,1.8559685216324226e-18
CC[n+]1c(N)n(CCOc2ccc(Cl)cc2Cl)c2ccccc21,9.51634225407686e-06
CCCC(=O)N[C@@H]1CCC[NH+](Cc2ncccc2C)C1,1.133500943037317e-11
O=c1oc(Nc2ccccc2I)nc2cc(F)c(F)cc12,0.1037651610442883
Oc1c(-c2ccco2)nnc2nc3ccccc3n12,0.1533549668449284
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2C(=O)OC[C@H]2C)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C,0.0
CCN(c1nc(C)cc(-c2ccccc2C(F)(F)F)n1)c1ccc(SC)cc1Br,4.819768654603826e-10
COc1cccc(Cl)c1C(=O)N1CCC(N2CCC(Cc3ccc(SC(C)C)cc3)CC2)CC1,1.3821759030303587e-43
Cc1cccc2cc3c(O)ncc(C(=O)NCCN(C)C)c3nc12,7.153170921733294e-08
O=C([O-])CC1=C(C(=O)[O-])CCCC1,0.3246524673583497
CCCc1c(-c2ccccc2)nc2ccccc2c1C(=O)NC(CC)c1ccccc1,1.8537533430097598e-26
O=P(O)(O)C(Cl)(Cl)P(=O)(O)O,4.006529739295107e-05
C#Cc1cncc(O[C@@H]2CCNC2)c1,0.3855343441745787
Cc1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2cccc(OC(C)C)c2)c1,9.73922896556761e-21
CCCCN(CCC)C1Cc2cccc3nc(O)n(c23)C1,3.0811750159995307e-11
CC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](Cc3cn(-c4ccc(F)cc4)nn3)[C@H]2S1(=O)=O,1.994733700481656e-06
CC(C)(C)/N=C(\NC#N)Nc1cccc(/C(=C/CCCC(=O)O)c2cccnc2)c1,2.0942633316800926e-20
Nc1ccc(S(=O)(=O)Nc2nc3ccccc3[nH]2)cc1,0.1037651610442883
Clc1ncc(O[C@@H]2CCNC2)cc1-c1ccccc1,0.0070613078271065
C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCC(=O)N[C@@H](CC(C)C)[C@H](O)CC(=O)O)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,0.0
CCOc1ccc(F)c(C(=O)OC[C@H]2CCCCO2)c1F,0.000108908769855
COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccccc2)cc1OC,9.479359653504757e-19
O=C(NCCN(c1ccccc1)c1ccccc1)Nc1ccc(Cl)cc1,5.461513395104304e-10
c1cncc(OC2CCCNC2)c1,0.2231301601484298
CC(NC(=O)C(CS)C(C)c1ccc(F)c(F)c1)C(=O)O,0.0011527268148311
O=C(NCC=C(c1ccccc1)c1ccccc1)c1ccc2ccccc2c1,2.342635071929296e-15
O=C(Nc1ccc(C[C@H](/N=c2\c(O)c(O)\c2=N/c2ccccc2)C(=O)O)cc1)c1c(Cl)cncc1Cl,7.103953037179911e-15
O=c1oc(Nc2ccccc2I)nc2ccc(Cl)cc12,0.1175813317195654
Cc1cc(C)cc(-c2[nH]c3ccccc3c2CCNCCCc2ccncc2)c1,3.443547964323944e-25
CCOC(=O)c1cc2ccccn2/c(=N/c2ccc(C)cc2)n1,1.3631530902014922e-05
O=C(/C=C/c1ccccc1)c1ccc(O)cc1,0.0412749293857975
O=C(O)CCCCCCCOc1ccc(NC(=O)c2c(O)nc3cccc(I)c3c2O)cc1,4.646326279281341e-20
CC1(C)CC1C(=O)N/C(=C\CCC(=O)O)C(=O)O,0.0036065631360157
C[C@@H](Nc1ccc(COC(C)(C)C)cc1)c1ccc(C#N)cc1,3.098819138721825e-12
C(C#Cc1ncnc2c1ncn2C1CCCCO1)#Cc1ncnc2c1ncn2C1CCCCO1,1.3713855524191356e-17
CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1,7.582560427911907e-10
C[C@H](CCO)[NH2+][C@H]1CCc2c(Br)cccc21,0.0005195746821548
Clc1ccccc1N1CCN(Cc2cnn3ccccc23)CC1,5.285518122592676e-07
CCCN(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(C)C)C(C)C)C(=O)Sc1ccc(Cl)cc1,0.0
O=C(O)COc1cccc2c1CCC(C/C=C/CCc1ccccc1)C2,1.5539834172819382e-17
O=C(O)[C@@H]1[C@H](C(=O)O)[C@H]2CC[C@@H]1O2,0.2231301601484298
CN(C)c1c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c(=O)c1=O,1.7730937992312898e-10
O=C(O)COc1cccc2c1CCC(C/C=N/OC(c1ccccc1)c1ccccc1)C2,1.2995814250075031e-24
CC(C)(C)NCC(O)COC(=O)CCCc1ccccc1,1.6168522587555534e-13
CCOC(=O)c1c[nH]c(-c2ccc(OCC(O)CNCCc3ccc(OC)c(OC)c3)cc2)n1,4.549661296313468e-30
CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12,1.0754357517801338e-10
Cc1ccccc1C(C)C(CS)C(=O)NC(Cc1ccc(O)cc1)C(=O)O,2.781947981007388e-15
COc1cc(C2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3OC2CO)ccc1O,1.0635546772472369e-19
O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1,0.1849813999073042
Nc1nc(N)c2c(/C=C/c3ccc4ccccc4c3)cccc2n1,1.628054197647156e-06
Oc1cccc(C2CCCN3CCCC23)c1,0.0002960447300568
Cn1cnn(C[NH+](Cc2ccc(F)cc2)C2CC2)c1=S,0.0002914549819352
CSc1ncnc2c1ncn2Cc1ccccc1,0.1037651610442883
C[C@]1(N2C(=O)c3c(F)c(F)c(F)c(F)c3C2=O)CCC(=O)NC1=O,0.0591236065684737
CN(C)CCNC(=O)c1ccc(-c2ccccc2)c2cccnc12,1.036413128411301e-09
CCN(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(C)C)C(C)C)C(=O)OC(Cl)C(Cl)(Cl)Cl,0.0
C=C(CSc1ccc(F)cc1)[C@@H]1CC[C@]2(C(=O)NCCCCCCCCCCC(=O)O)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,0.0
NC(=O)c1ncn(C2OC(CO)C(O)C2O)n1,0.2096113871510978
CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1,4.4216031097752745e-25
C[C@H]1CCN(C(=O)NCCc2nnc3n2CCCCC3)[C@@H](C)C1,6.146123641496369e-17
CCCCCCc1c(O)noc1C[C@H](N)C(=O)O,8.88887473452297e-05
CCCn1ncnc1COc1ccc(C)nc1C[C@H](C)[NH3+],1.1744099331974158e-09
CN(C)Cc1ccc(CSCCNc2n[s+]([O-])nc2N)o1,0.0001007241465492
COc1ccc(S(=O)(=O)Oc2ccc(C(C)=O)cc2OC)cc1,0.0001023103210567
CC(C)C(NC(=O)Cn1c(-c2ccc(F)cc2)ncc(NS(=O)(=O)C2CCCCC2)c1=O)C(=O)C(F)(F)F,1.8250135612799726e-26
O=C(Nc1ccc(S(=O)(=O)NC(CC#CCOc2ccccc2)C(=O)O)cc1)c1ccc(Br)cc1,2.903223237253692e-17
CC/C(=C(\c1ccc(I)cc1)c1ccc(OCCCCCCCCCN2CCCC2)cc1)c1ccccc1,3.38013822144436e-71
Cc1cc(C)cc(-c2[nH]c3ccccc3c2CCNCCCCc2ccc(N)nc2)c1,7.828124671878425e-32
CN(C)CCc1c[nH]c(CCC(c2ccccc2)c2ccccc2)n1,1.0680361421168338e-17
COc1ccc(C)cc1[C@@H](C)NC[C@@H]1CN(C2CC2)CCO1,1.7961606145364695e-15
CS(=O)(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)NN)s1)C(c1ccccc1)c1ccccc1,1.678773299415984e-36
Cc1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2ccccc2)c1,6.522847560057564e-11
C[C@H]([NH3+])c1nc2cc(C(F)(F)F)ccc2n1C,0.2338384001140847
Nc1cc(C2=NOC(CNS(=O)(=O)CC(F)(F)F)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)ccc1Cl,5.907140969578111e-21
Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1,0.0759162135601666
C/C=C(\NC(=O)C(C)C(C)C)C(=O)O,0.0207543378736997
CN(C)/N=N/c1[nH]cnc1C(N)=O,0.1053992245618643
Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O,1.1365650024464047e-06
CCCCCCCN(CCN(C)CCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)NC(C)C,7.892172271840163e-69
O=C1c2ccccc2CCCN1CCN1CCC(n2ccc3ccccc32)CC1,3.2671473425335725e-24
O=C1c2ccccc2CCCN1CCN1CCC(N2C(=O)Cc3ccccc32)CC1,1.2995814250075031e-24
CC(=O)Nc1ccc(C(=O)OCC(O)CNC(C)C)cc1,1.275190591487335e-07
CCc1cccc(S(=O)(=O)Nc2cccc(-c3nnnn3C)c2)c1,4.006529739295107e-05
COc1ccccc1NC(=O)[C@@H]1CCCN(C(=O)Nc2cccs2)C1,7.082598335698262e-09
COc1ccc(-c2cccc3c(O)c(C(=O)Nc4ccc(OCCCCCCCC(=O)O)cc4)c(O)nc23)cc1,1.3879999315317108e-41
CCOc1ccccc1-c1nnc(SCCCN2CCN(c3ccccc3OC)CC2)s1,2.826636299128604e-26
C[C@@H]1CCC[C@H](C)N1C(=O)[C@@H]1COCCO1,3.763786373644493e-05
CC[C@@H](Oc1ccccc1OC)C(=O)NCc1ccccn1,6.786739609772671e-07
C=CCn1c(=O)c2[nH]c(-c3ccc(C)cc3N)nc2n(C)c1=O,6.109228305553586e-05
O=C(N[C@H](C(=O)O)c1ccccc1)c1cc(-c2ccccc2)nc2ccccc12,1.783247290814639e-11
CNC(=O)Oc1ccc2c(c1)[C@@H]1[C@@H](CCN1C)CO2,0.0005195746821548
O=S(=O)(NCc1ccc(Cl)cc1Cl)c1ccccc1Br,0.206361663806017
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CNC4CC4)c(O)ccc3nc2-1,3.5571034672805724e-17
C=CCc1ccccc1OCC(O)CNC(C)C,8.2332492630851e-08
CC1(COc2ccc(CC3SC(=O)NC3=O)cc2)CCCCC1,3.5262180756152875e-10
CC(C)C(=O)NCCNCC(O)COC(=O)c1ccccc1F,2.7735853597511714e-09
Cc1ccc2cc(-c3ccc(CC(Cc4ccc(C(F)(F)P(=O)(O)O)cc4)(c4ccccc4)n4nnc5ccccc54)cc3)cc(P(=O)(O)O)c2n1,2.4581166975610437e-59
CCCCCn1c(SCC(=O)[O-])nc2ccccc2c1=O,0.000480528028168
CC[C@H]1Cc2cc3c(C(F)(F)F)cc(O)nc3cc2N[C@@H]1CC,2.6842075855134967e-06
CCOCCN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1,1.2702349201759044e-20
C/C=C1/C(=O)C[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C,0.0
COc1ccc(Sc2ccc(NC3=NC(C)CN3)cc2)cc1,3.2887598813664843e-06
CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCNC(=O)Cc4ccc(NC(=O)OC(C)(C)C)cc4)cc3)[nH]c2n(CCC)c1=O,1.449860097866343e-76
CCCN1CC[C@@H]2Cc3c(O)cccc3C[C@H]21,5.014759970544497e-06
COc1ccc(C2OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccccc2)cc1,1.7041497430393414e-14
CCOc1ccccc1/C=C1\Oc2c(ccc([O-])c2C[NH+]2CCN(C)CC2)C1=O,1.3792386911927588e-18
O=C(NCCCCCn1ccnc1)c1ccc(Cl)nc1,0.0010999396107533
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)c4ccccc4)c(O)ccc3nc2-1,6.534705786382468e-25
NC(=O)c1cc(-c2ccc(Cl)cc2)nnc1Cl,0.2338384001140847
O=C(O)c1ccc(OCCn2ccnc2)cc1,0.2691463487291838
O=C(c1cc(=O)[nH]c2ccccc12)N1CCC([C@H](O)c2ccccc2)CC1,1.0709232382508077e-12
COc1cc2nc(O)c(C(=O)Nc3ccc(OCCCCCCCC(=O)O)cc3)c(O)c2cc1OC,6.868961173661972e-31
CC(C)(C)C(=O)Oc1ccc(C(=O)c2ccc(OC(=O)C(C)(C)C)cc2OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1,8.35333886988519e-68
C[C@H]1Nc2cc3nc(O)cc(C(F)(F)F)c3cc2CC1(C)C,0.0001795602054258
O=C1c2ccccc2CCCC1CCN1CCC(Oc2ccccc2)CC1,1.574199746778604e-22