SMILES stringlengths 11 220 | Source stringclasses 16
values |
|---|---|
O=C1CC/C(=C/COc2cc(=O)oc3ccccc23)O1 | tartarus_docking_4lde |
Fc1ccc(-c2nnc3sc(COc4ccccc4Cl)nn23)cc1Cl | tartarus_docking_4lde |
COc1ccc2c(c1)Cc1c-2c(NN)nc2ccccc12 | tartarus_docking_4lde |
CC(=O)Nc1ccc2c(c1)[nH]c(=O)c1cc(NC(C)=O)ccc12 | tartarus_docking_4lde |
Cc1c(NCc2nnc3c4ccccc4c(=O)[nH]n23)c(=O)n(-c2ccccc2)n1C | tartarus_docking_4lde |
COc1ccc(-c2nc(Nc3nc4ccccc4o3)nc(N)c2C#N)cc1 | tartarus_docking_4lde |
Cc1cc2nnnn2c(Nc2nc3ccccc3o2)n1 | tartarus_docking_4lde |
O=C(NNS(=O)(=O)c1ccc(F)cc1)c1cccnc1Nc1ccc(Cl)cc1Cl | tartarus_docking_4lde |
COc1cc(/C=C2\C(=O)Nc3ccc(O)cc32)cc(OC)c1OC | tartarus_docking_4lde |
Cc1nn2c(/C=C3\C(=O)Nc4ccc(O)cc43)c(C)nc2s1 | tartarus_docking_4lde |
Nc1ccc(/C=C\c2nccc3ccccc23)cc1 | tartarus_docking_4lde |
Nc1nn(C(=O)Nc2c(F)cccc2F)c2ccccc12 | tartarus_docking_4lde |
O=C(Nc1ccc(Cl)cc1)Nn1cnc2ccccc21 | tartarus_docking_4lde |
CCOc1ccc2nc(C)cc(Nc3ccc(S(=O)(=O)N=C(N)N)cc3)c2c1 | tartarus_docking_4lde |
COc1cc(O)ccc1CC(C)C(C)Cc1ccc(O)cc1 | tartarus_docking_4lde |
O=C1C=C(c2cc3ccccc3o2)NCCNC1=O | tartarus_docking_4lde |
C(=C/c1nc2ccccc2s1)\c1ccc(N2CCOCC2)s1 | tartarus_docking_4lde |
O=C(COc1cccc(/C=C2\Cc3ccc(Cl)cc3C2=O)c1)Nc1nccs1 | tartarus_docking_4lde |
Nc1nn(C(=O)c2cccnc2)cc1-c1ccccc1 | tartarus_docking_4lde |
COc1cc2nc(Nc3cccc(Cl)c3)nc(N)c2cc1OC | tartarus_docking_4lde |
CCOC(=O)/C(=C/Nc1ccc(OCc2ccccc2)cc1)NC(=O)c1ccccc1 | tartarus_docking_4lde |
O=C(/C=C\c1ccc(O)cc1O)c1cccc(O)c1 | tartarus_docking_4lde |
Cc1ccc(OC/C=C\c2cccc([N+](=O)[O-])c2)cc1 | tartarus_docking_4lde |
N/C(=N\S(=O)(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccc(Cl)cc1 | tartarus_docking_4lde |
CC1(C)OC2C(/C=C\C(=O)c3ccccc3)OC(n3ccc(=O)[nH]c3=O)C2O1 | tartarus_docking_4lde |
Cc1cc(Cl)c2c(c1)C(=N/O)/C(=C\c1ccco1)O2 | tartarus_docking_4lde |
O=c1[nH]c2ccccc2c(O)c1Cc1c(O)c2ccccc2[nH]c1=O | tartarus_docking_4lde |
O=C(SCc1c(O)c2ccccc2oc1=O)c1ccccc1 | tartarus_docking_4lde |
Nc1nc(=O)[nH]c2ccc(C(=O)c3ccccc3)cc12 | tartarus_docking_4lde |
COc1cc(/C=C2\C(=O)Nc3cc(C)c(O)cc32)cc(OC)c1OC | tartarus_docking_4lde |
COc1ccc(OC)c(/C=C/c2nc(=S)n(-c3ccc(Cl)cc3)[nH]2)c1 | tartarus_docking_4lde |
Cc1nn(-c2ccc([N+](=O)[O-])cc2)c2ncnc(NCCc3ccccc3)c12 | tartarus_docking_4lde |
Nc1nc(-c2ccc(Cl)cc2)cc(-c2cc3ccccc3oc2=O)n1 | tartarus_docking_4lde |
COc1ccccc1-c1cc(-c2cc3ccccc3oc2=O)nc(N)n1 | tartarus_docking_4lde |
COc1cccc(-c2cc(-c3cc4ccccc4oc3=O)nc(N)n2)c1 | tartarus_docking_4lde |
Cn1cc(-c2nc(-c3c[nH]c4ncccc34)cs2)c2cc(F)ccc21 | tartarus_docking_4lde |
O=c1nc2c(-c3ccccc3)n[nH]n2c2c1sc1ncccc12 | tartarus_docking_4lde |
Cc1cc(C)n(/N=C/c2c[nH]c3ccccc23)c(=O)c1C#N | tartarus_docking_4lde |
NS(=O)(=O)c1ccc(NC(=S)/N=C/c2c(O)c3ccccc3oc2=O)cc1 | tartarus_docking_4lde |
Cc1nnc(N)nc1/C=C/c1c(O)ccc2ccccc12 | tartarus_docking_4lde |
NS(=O)(=O)c1ccc(/N=C2\C(=O)Nc3ccccc32)cc1 | tartarus_docking_4lde |
Cc1[nH]c(=O)n2c(C)nnc2c1C(=O)Nc1cc(Cl)cc(Cl)c1 | tartarus_docking_4lde |
O=C1C(c2c(O)[nH]c3ccc([N+](=O)[O-])cc23)=Nc2ccccc21 | tartarus_docking_4lde |
Cn1cc2c(=O)n(OS(=O)(=O)c3ccccc3)c(=O)[nH]c2n1 | tartarus_docking_4lde |
COc1ccc(/C(=N\N)C2=NNC3(CCCCC3)NN2)cc1 | tartarus_docking_4lde |
Nc1nc2c(ncn2Cc2ccc(Cl)cc2)c(=O)[nH]1 | tartarus_docking_4lde |
O=c1[nH]c(Nc2cccc(C(F)(F)F)c2)nc2nc[nH]c12 | tartarus_docking_4lde |
O=c1[nH]c2ncccc2nc1/C=C(\O)c1ccccc1 | tartarus_docking_4lde |
O=c1[nH]c(Nc2nc3ccccc3o2)nc2c1CCC2 | tartarus_docking_4lde |
O=c1[nH]c(Nc2cccc(CC(F)(F)F)c2)nc2nc[nH]c12 | tartarus_docking_4lde |
CC(C)(C)c1ccc(Sc2nc3ccccc3c(=O)[nH]2)cc1 | tartarus_docking_4lde |
C/C(O)=C(\C=N\C(=S)c1ccncc1)C(=O)Nc1ccccc1C | tartarus_docking_4lde |
CC1(C)CC(=O)C(/C=N/C(=S)Nc2ccc(S(N)(=O)=O)cc2)=C(O)C1 | tartarus_docking_4lde |
Cc1nc(N)[nH]c(=O)c1CCCNC(=O)c1ccc(C(=O)O)cc1 | tartarus_docking_4lde |
Cc1nc(/C=C2\C(=O)C=Cc3ccccc32)c(O)o1 | tartarus_docking_4lde |
c1ccc(CSc2ncnc3ncn(Cc4ccccc4)c23)cc1 | tartarus_docking_4lde |
Cc1ccc2c(c1)C(=O)C(C(=O)c1ccccc1)O2 | tartarus_docking_4lde |
O=C(c1ccccc1)c1ccc(O)c([N+](=O)[O-])c1 | tartarus_docking_4lde |
O=C(Nc1cccc(Cl)c1)Oc1ccc([N+](=O)[O-])cc1Cl | tartarus_docking_4lde |
Cc1ccc(S(=O)(=O)N(C)C2c3ccccc3Oc3ccccc32)cc1 | tartarus_docking_4lde |
CN(C1c2ccccc2Oc2ccccc21)S(=O)(=O)c1ccc(Br)cc1 | tartarus_docking_4lde |
CN(C1c2ccccc2Oc2ccccc21)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 | tartarus_docking_4lde |
Cc1cc(O)c(C(C)C)cc1/N=C/c1ccc(O)cc1O | tartarus_docking_4lde |
OC12CCCCC1c1c(ccc3ccccc13)O2 | tartarus_docking_4lde |
Cc1cccc(NC(=O)OCCOC(=O)Nc2cccc(C)c2C)c1C | tartarus_docking_4lde |
O=C1NC(=O)C2(CCCC2Cc2ccccc2)N1 | tartarus_docking_4lde |
O=C(O)c1ccc(C(=O)c2ccc(Cl)cc2)cc1 | tartarus_docking_4lde |
CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1 | tartarus_docking_4lde |
O=C(Nc1ccc(Cl)cc1)Nc1cc(Cl)ccc1O | tartarus_docking_4lde |
COC(=O)c1ccccc1NC(=O)Nc1ccc(Cl)cc1 | tartarus_docking_4lde |
Cc1ccc(NC(=O)Nc2cccc(Cl)c2)c(C)c1 | tartarus_docking_4lde |
Cc1ccc(NC(=O)Nc2ccc(Cl)cc2)c(C)c1 | tartarus_docking_4lde |
CC(=O)Nc1ccc([As](=O)(O)c2ccc([N+](=O)[O-])cc2)cc1 | tartarus_docking_4lde |
CC(=O)NC(CCC(=O)c1ccc(Oc2ccccc2)cc1)(C(=O)O)C(=O)O | tartarus_docking_4lde |
COc1cc(CC(C(=O)O)C(C)C(=O)c2ccc3c(c2)OCO3)cc(OC)c1OC | tartarus_docking_4lde |
O=C1OC(=O)C2CC(c3ccccc3)=CCC12 | tartarus_docking_4lde |
CCC(C)(CC(=O)O)CC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 | tartarus_docking_4lde |
O=C(O)c1ccc(CSc2ccc(Cl)cc2)c([N+](=O)[O-])c1 | tartarus_docking_4lde |
O=C(O)c1ccc(CSc2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])c1 | tartarus_docking_4lde |
Nc1ccc(SCc2ccc(C(=O)O)cc2[N+](=O)[O-])cc1 | tartarus_docking_4lde |
Cc1cc(Cl)cc2c1NC(=O)C2(O)CC(=O)c1ccc(F)cc1 | tartarus_docking_4lde |
Cc1ccc2nc(NC(=O)C(=O)C(C#N)c3ccc(Cl)cc3)sc2c1 | tartarus_docking_4lde |
O=c1cc2ccccc2nn1Cc1ccccc1 | tartarus_docking_4lde |
Cc1ccc(NC(=O)C(=O)CC(=O)c2ccccc2)cc1C | tartarus_docking_4lde |
COc1ccc(C(=O)CC(=O)C(=O)Nc2ccc(C)c(C)c2)cc1 | tartarus_docking_4lde |
Cc1ccc(S(=O)(=O)NC(=O)NCCc2ccccc2)cc1 | tartarus_docking_4lde |
Cc1nnc2n1N=C(c1ccc(-c3ccc([N+](=O)[O-])cc3)o1)CS2 | tartarus_docking_4lde |
c1ccc2c(C3NCCc4[nH]cnc43)cccc2c1 | tartarus_docking_4lde |
CC1(C)OC2OC(C(O)COC(=O)c3ccccc3)C(F)C2O1 | tartarus_docking_4lde |
CC1(C)OC2OC(C(O)COC(=O)c3ccccc3)C(Cl)C2O1 | tartarus_docking_4lde |
O=C1CCC2(c3ccc(F)cc3)Nc3cc(Cl)ccc3N12 | tartarus_docking_4lde |
COc1ccc(C2OC(=O)c3cc[nH]c(=O)c32)cc1 | tartarus_docking_4lde |
O=C(c1nc2ccccc2[nH]c1=O)C(O)c1ccccc1 | tartarus_docking_4lde |
COc1ccc(CNc2nc3cc(C(F)(F)F)ccc3nc2C)cc1OC | tartarus_docking_4lde |
O=C1CCC2(c3ccc(Cl)cc3)Nc3cc([N+](=O)[O-])ccc3N12 | tartarus_docking_4lde |
O=C1CCC2(c3ccc(F)cc3)Nc3cc([N+](=O)[O-])ccc3N12 | tartarus_docking_4lde |
Nc1nc2c(N)cc(C(F)(F)F)cc2nc1-c1ccccc1 | tartarus_docking_4lde |
O=C(O)c1cc(-c2ccccc2O)nc2ccccc12 | tartarus_docking_4lde |
COC(=O)C(C(=O)C(=O)Nc1c(C)cccc1C(C)(C)C)c1nc2ccc(Cl)cc2[nH]c1=O | tartarus_docking_4lde |
COc1ccc(CCN2C(=O)C(=O)c3ccccc32)cc1OC | tartarus_docking_4lde |
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