smiles stringlengths 9 118 | zincid stringlengths 16 16 | score float64 -57.2 422 |
|---|---|---|
O=C(COc1ccc(Br)cc1)NC(=S)Nc1cccc(CO)c1 | ZINC000000676419 | -11.53 |
Cc1cccc(NC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)N2C(=O)c3ccccc3C2=O)c1 | ZINC000000754956 | -11.53 |
COC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccco3)n2C)cc1 | ZINC000000779320 | -11.54 |
O=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCC[C@@H]2CCCC[C@@H]21 | ZINC000000953324 | -11.54 |
O=S(=O)(Cc1ccc(Cl)cc1)C[C@H](O)COc1ccc(F)cc1 | ZINC000001042368 | -11.54 |
CC(C)C1=NN(c2nc(-c3ccccn3)cs2)[C@](O)(C(F)(F)F)C1 | ZINC000001415176 | -11.54 |
O=C(CN(Cc1ccccc1)Cc1ccccc1)c1ccc(Cl)c(Cl)c1 | ZINC000001671904 | -11.53 |
CCOc1ccc(-c2csc(-c3cc4cc(Br)ccc4oc3=O)n2)cc1 | ZINC000002207843 | -11.54 |
Cc1ccc(NC(=O)Nc2nnc(CSCc3ccc(F)cc3)s2)cc1C | ZINC000002352907 | -11.53 |
Cc1c(Br)c(C(F)F)nn1CC(=O)Nc1nnc(C2CC2)s1 | ZINC000002779242 | -11.54 |
CC(C)NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1 | ZINC000003209723 | -11.53 |
C[C@H](OC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1)C(=O)N(C)c1ccccc1 | ZINC000003482389 | -11.53 |
O=C(c1cccc([N+](=O)[O-])c1)N1CCN=C1SCc1ccccc1F | ZINC000004120540 | -11.53 |
Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nc2ccc(Cl)cc2[nH]1 | ZINC000004484901 | -11.53 |
Cc1ccc(N2C[C@@H](NC(=O)c3ccc(C)c([N+](=O)[O-])c3)CC2=O)cc1C | ZINC000004497030 | -11.53 |
CC1CCN(C(=S)SCC(=O)Nc2nc3c(s2)C[C@H](C)CC3)CC1 | ZINC000004680599 | -11.54 |
CCCSC1=N/C(=C/c2ccc(N3CCOCC3)cc2)C(=O)N1c1ccc(OCC)cc1 | ZINC000004789677 | -11.53 |
O=C(CSc1nnc(-c2ccco2)n1Cc1ccco1)N1CCCCCC1 | ZINC000004882124 | -11.53 |
Cc1ccc2cc3cc(C(=O)N(C)c4cccc(C(F)(F)F)c4)sc3nc2c1 | ZINC000004886053 | -11.53 |
O=C(CCCn1cnc2ccccc2c1=O)Nc1ccc2c(c1)OCO2 | ZINC000005324426 | -11.54 |
O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)Nc1cccc(F)c1 | ZINC000005428571 | -11.55 |
Clc1cc(Cl)c(N/N=C/c2c(Cl)cccc2Cl)c(Cl)c1 | ZINC000005567311 | -11.53 |
Cc1ccc([C@H]2c3c(O)n(-c4ccccc4)nc3NC3=C2C(=O)CCC3)cc1 | ZINC000006064973 | -11.54 |
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(Cl)s1 | ZINC000006341447 | -11.53 |
CC(C)c1ccccc1NC(=O)COC(=O)C12CC3CC(CC(C3)C1)C2 | ZINC000006377538 | -11.53 |
O=C(COC(=O)CCc1nc2ccccc2s1)NC(=O)c1ccccc1 | ZINC000006510785 | -11.55 |
Cc1ccc(CNC(=O)c2ccc(C[S@](=O)c3ccccc3C)o2)cc1 | ZINC000006772169 | -11.53 |
O=C(Cn1nc(Cc2ccncc2)c2ccccc2c1=O)Nc1ccccc1Cl | ZINC000006802221 | -11.53 |
Cc1ccc(NC(=O)CN(c2ccncc2)S(=O)(=O)c2ccccc2)cc1 | ZINC000006831679 | -11.53 |
COc1ccc(NS(=O)(=O)c2csc(C(=O)N3CCCC3)c2)cc1 | ZINC000006887836 | -11.53 |
CC(=O)Nc1ccc(SCC(=O)Nc2nc3c(cc(F)c(F)c3F)s2)cc1 | ZINC000007028361 | -11.54 |
CC[C@H](C)c1ccc(OCC(=O)Nc2cccc(Cl)c2Cl)cc1 | ZINC000007080157 | -11.54 |
O=C(COC(=O)c1cccc(O)c1)N[C@H](Cc1ccccc1)c1ccccc1 | ZINC000007338652 | -11.54 |
CCCn1c(SCC(=O)N(CCC#N)c2cccc(Cl)c2)n[nH]c1=O | ZINC000007532198 | -11.54 |
COc1cc(Br)c(/C=C2\SC(N3CCCCC3)=NC2=O)cc1OC | ZINC000007701148 | -11.53 |
COc1cccc(-c2nc(COC(=O)c3ccc4c(c3)OCCO4)cs2)c1 | ZINC000007706050 | -11.54 |
Cc1ccc([N+](=O)[O-])cc1NCC(=O)Nc1ccc(Cl)c(Cl)c1 | ZINC000007954524 | -11.54 |
Cc1ccc(NC(=O)CCNC2=NS(=O)(=O)c3ccccc32)cc1Cl | ZINC000008287989 | -11.54 |
CC[C@]1(C)NC(=O)N(NC(=O)c2ccc(-c3ccc(C(C)=O)cc3)o2)C1=O | ZINC000008342821 | -11.54 |
C=CCNCc1ccc(OCc2ccc(Cl)cc2Cl)c(OC)c1 | ZINC000008471658 | -11.54 |
CCCSC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1c1ccc(C)cc1 | ZINC000008751308 | -11.54 |
O=C1N/C(=N/c2ccccc2Br)S/C1=C\c1ccc(Br)cc1 | ZINC000008821167 | -11.54 |
Cc1nc2sc3c(ncn(Cc4ccccc4)c3=O)c2c2c1CCCC2 | ZINC000009420694 | -11.54 |
O=C(NC[C@H](c1ccco1)N1CCCC1)Nc1ccc(Cl)cc1Cl | ZINC000010031465 | -11.53 |
COc1ccc(C(=O)NCC(=O)Nc2nc(-c3ccc(Br)s3)cs2)cc1OC | ZINC000010573835 | -11.53 |
Cc1nc2ccc(NC(=O)CCS(=O)(=O)Cc3ccccc3)cc2s1 | ZINC000010620368 | -11.54 |
Cc1ccc(-c2noc(CCC(=O)Nc3nc(C(C)C)cs3)n2)cc1 | ZINC000010639554 | -11.53 |
Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)OCC(=O)N[C@](C)(C#N)C(C)C | ZINC000010697108 | -11.53 |
CC[C@@H](NC(=O)CSc1ccc(C(N)=O)cc1[N+](=O)[O-])c1ccc(Cl)cc1 | ZINC000010844163 | -11.54 |
CC[C@H](NC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccc(Cl)cc1 | ZINC000010918289 | -11.54 |
COc1cc(Cl)c(NCC(=O)NCc2ccc(Cl)cc2)cc1OC | ZINC000011096635 | -11.53 |
CC(C)OCc1c2ccccc2oc1C(=O)O[C@H](C)C(=O)NCc1ccccc1 | ZINC000011242199 | -11.53 |
Cc1nc(-c2cccc(NC(=O)CSc3ncnc4c3cnn4C)c2)cs1 | ZINC000011683713 | -11.53 |
Cc1csc(NC(=O)COc2ccc3c(c2)OC2(CCCCC2)CC3=O)n1 | ZINC000012321103 | -11.54 |
O=C(N[C@@]1(C(F)(F)F)NC(=O)N(Cc2ccccc2Cl)C1=O)c1cccs1 | ZINC000012408992 | -11.54 |
C[C@@H]1CN(CC(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)C[C@@H](C)O1 | ZINC000012485983 | -11.54 |
CN(CCCC(=O)Nc1cccc(C#N)c1)S(=O)(=O)c1ccc(F)cc1 | ZINC000012699286 | -11.54 |
C[C@@H](NC(=O)c1ccc(-n2cnnn2)cc1)c1ccc(Cl)c(Cl)c1 | ZINC000012870126 | -11.53 |
CC(=O)Nc1cccc(-n2nnnc2Sc2nc3ccccc3nc2C)c1 | ZINC000012913245 | -11.53 |
O=C(COc1ccccc1C(F)(F)F)Nc1cccc(S(=O)(=O)N2CCCC2)c1 | ZINC000013021847 | -11.53 |
C[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2ccncc2)cc1 | ZINC000013745553 | -11.54 |
COc1ccc(OC)c(-c2csc(NC(=O)[C@@H](C)Oc3ccc(C#N)cc3)n2)c1 | ZINC000014791532 | -11.53 |
O=C1S/C(=C/c2cccn2-c2ccc(O)cc2)C(=O)N1Cc1ccccc1 | ZINC000015013326 | -11.54 |
COc1ccc(CN(C)[C@H](C)C(=O)Nc2ccc(OC)c(OC)c2)cc1 | ZINC000015144164 | -11.54 |
Cc1ccc(NC(=O)CSc2ccc(C(N)=O)cc2[N+](=O)[O-])c(F)c1 | ZINC000015313831 | -11.54 |
CCOc1ccc([C@@H]2CCCN2CC(=O)Nc2ccccc2OC)cc1 | ZINC000015548200 | -11.53 |
Cc1ccc2c(c1)c(N1CCCC1=O)c(C(=O)NCCc1ccccc1C)n2C | ZINC000015681847 | -11.53 |
CC[C@]1(c2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)CCC(=O)NC1=O | ZINC000016611464 | -11.53 |
O=C(Nc1nc(-c2c[nH]c3ccccc32)cs1)[C@H]1COc2ccccc2C1 | ZINC000016961623 | -11.54 |
COc1ccccc1OCCNC(=O)c1oc2c(cccc2Cl)c1C | ZINC000018075230 | -11.53 |
O=C(CCN1C(=O)c2ccccc2C1=O)N[C@@H]1CCSc2ccccc21 | ZINC000018134097 | -11.54 |
Cc1ccc(S(C)(=O)=O)cc1NC(=O)[C@H](C)Oc1ccc(Cl)cc1 | ZINC000018700595 | -11.54 |
CCN(CC)S(=O)(=O)c1ccc(Sc2ncc3ccccn32)c([N+](=O)[O-])c1 | ZINC000018901199 | -11.54 |
Cc1ccsc1CN(Cc1cnn(-c2ccc(F)cc2)c1)C[C@@H](C)O | ZINC000019238602 | -11.54 |
c1ccc2c(CN3CCC[C@@H]3c3nnc(-c4cccnc4)o3)ccnc2c1 | ZINC000019376091 | -11.54 |
Cc1nn(C)c(C)c1CCNS(=O)(=O)Cc1ccc(Cl)c(Cl)c1 | ZINC000019715498 | -11.54 |
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCCSCc1ccccc1 | ZINC000020001496 | -11.54 |
CCN(CC(=O)Nc1cc(F)ccc1F)S(=O)(=O)c1ccccc1 | ZINC000020014601 | -11.54 |
O=C(CN(C1=N[C@@H]2CS(=O)(=O)C[C@H]2S1)c1ccccc1)Nc1ccc(F)cc1 | ZINC000020867399 | -11.53 |
OCCNCCNCc1ccc(-c2ccc(Br)cc2Cl)o1 | ZINC000020875697 | -11.53 |
CCCCN1C(C(C)=O)=C(OC(=O)CCC)c2ccccc2S1(=O)=O | ZINC000020893963 | -11.53 |
CCOC(=O)C[C@H]1c2ccccc2CCN1C(=O)Nc1ccc(F)c(Cl)c1 | ZINC000020921228 | -11.54 |
COc1ccc(CN[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1Br | ZINC000020927737 | -11.54 |
CC(=O)N1N=C(c2ccc(Cl)c([N+](=O)[O-])c2)O[C@H]1c1cccc(C)c1 | ZINC000021091878 | -11.54 |
C[S@](=O)c1ccc(C(=O)OCc2nnc(-c3ccc(Br)cc3)o2)cc1 | ZINC000021642284 | -11.54 |
CN(CCNC(=O)c1cc(-c2cccnc2)nc2ccc(Br)cc21)C1CCCCC1 | ZINC000021935029 | -11.53 |
CC1CCN(C(=O)C[C@H](NC(N)=O)c2cccc(Br)c2)CC1 | ZINC000022408342 | -11.55 |
CS(=O)(=O)N1CCCc2ccc(NC(=O)NCc3ccccc3)cc21 | ZINC000022503352 | -11.54 |
Fc1ccc(-c2noc(CN3CCN(Cc4ccsc4)CC3)n2)cc1 | ZINC000023263953 | -11.53 |
Cc1cc(NC(=O)Cn2nc(/C=C/c3ccccc3)c3ccccc32)n(C)n1 | ZINC000023368223 | -11.53 |
O=C(COc1ccccc1Cc1ccccc1)N1CCO[C@@H](c2ccccc2)C1 | ZINC000023896734 | -11.53 |
Cc1sc2nc(SCCN3CCOCC3)n(-c3ccc(Cl)cc3)c(=O)c2c1C | ZINC000024292785 | -11.53 |
COc1cc(CN(C)C(=O)[C@H]2Cc3cc(Cl)ccc3O2)ccc1OC(F)F | ZINC000024401016 | -11.53 |
CCOC(=O)N1CCN(C(=O)c2cc(-c3cccs3)n(-c3ccc(F)cc3F)n2)CC1 | ZINC000024585137 | -11.54 |
CN(C[C@@H]1COc2ccccc2O1)C(=O)CCCc1c[nH]c2ccccc12 | ZINC000024656234 | -11.54 |
CC(C)SCC(=O)Nc1nc(-c2ccc(NS(C)(=O)=O)cc2)cs1 | ZINC000024668605 | -11.54 |
O=C(Nc1ccc(Cl)c2ncccc12)[C@H]1CC(=O)N(c2ccc(F)cc2F)C1 | ZINC000024920788 | -11.54 |
O=C(Nc1ccccc1)[C@H]1CCCN1C(=O)c1ccc(Cn2cncn2)cc1 | ZINC000024992295 | -11.54 |
CC(=O)N(c1nc(CN2CCC[C@@H]2c2cccn2C)cs1)c1cccc(C(F)(F)F)c1 | ZINC000025051675 | -11.54 |
COc1ccccc1OS(=O)(=O)c1ccc(NC(=O)C(C)(C)C)cc1 | ZINC000025869988 | -11.54 |
End of preview. Expand in Data Studio
README.md exists but content is empty.
- Downloads last month
- 21