SMILES stringlengths 11 220 | Source stringclasses 16
values |
|---|---|
O=S(=O)(N1CCCCC1)n1nnc2cc3ccccc3cc21 | tartarus_docking_4lde |
Nc1cc2ccccc2cc1NS(=O)(=O)N1CCCCC1 | tartarus_docking_4lde |
COc1ccc(CCN2C(=O)C(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1OC | tartarus_docking_4lde |
CCOC(=O)CC1Cc2ccc3ccc(O)cc3c2C1=O | tartarus_docking_4lde |
c1ccc(-c2ccc(-c3cn4ccsc4n3)cc2)cc1 | tartarus_docking_4lde |
c1ccc(-c2ccc(-c3cn4c(n3)SCC4)cc2)cc1 | tartarus_docking_4lde |
O=C(NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O)OCc1ccccc1 | tartarus_docking_4lde |
Cc1cc(C)n(-c2ccc(S(=O)(=O)N3CCC(=O)N(Cc4ccccc4)C3=S)cc2)n1 | tartarus_docking_4lde |
COC(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1ccccc1)NC(C)=O | tartarus_docking_4lde |
O=c1oc(-c2ccccc2)cc2ccccc12 | tartarus_docking_4lde |
COc1cc(CC/N=C/c2cc(Cl)cc(Cl)c2O)c([N+](=O)[O-])cc1OC | tartarus_docking_4lde |
O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccncc1 | tartarus_docking_4lde |
COc1ccc2c(c1OC)C(=O)OC2C(=O)NCCc1ccc2c(c1)OCO2 | tartarus_docking_4lde |
COc1ccc(NS(=O)(=O)c2ccc(NCc3c4ccccc4nc4ccccc34)cc2)nn1 | tartarus_docking_4lde |
O=C(c1ccccc1)c1cnc2ccccc2c1 | tartarus_docking_4lde |
COc1ccc2c(c1OC)OC1CNc3cc(C)c(C)cc3N=C1C2 | tartarus_docking_4lde |
COc1cc2c(cc1Cc1ccc3c(c1)OCO3)OCO2 | tartarus_docking_4lde |
CC(=O)Oc1cc2c(cc1Cc1ccc3c(c1)OCO3)OCO2 | tartarus_docking_4lde |
Cc1ccc(C(O)(c2ccc(C)cc2)C2(O)CCCCC2)cc1 | tartarus_docking_4lde |
OCCOc1cc2c(cc1Cc1ccc3c(c1)OCO3)OCO2 | tartarus_docking_4lde |
O=C1NN=C(C(O)c2ccccc2)C1(O)c1ccccc1 | tartarus_docking_4lde |
O=c1oc2c(c3c1CCCC3)c(=O)[nH]c1ccccc12 | tartarus_docking_4lde |
Cc1ccc(C(=S)NC(=O)NS(=O)(=O)c2ccccc2)cc1 | tartarus_docking_4lde |
O=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1Br)c1ccc(Cl)cc1Cl | tartarus_docking_4lde |
Cc1nnc(SCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)s1 | tartarus_docking_4lde |
S=C(Nc1ccccc1)Nc1ccc2ccccc2c1 | tartarus_docking_4lde |
O=C(NC(=S)Nc1ccc(CCO)cc1)c1cccc([N+](=O)[O-])c1 | tartarus_docking_4lde |
Nc1nc(SCc2ccc(Cl)cc2)c2[nH]cnc2n1 | tartarus_docking_4lde |
O=C(NC(=S)c1ccccc1)Nc1cccc2ccccc12 | tartarus_docking_4lde |
O=C(c1cccc([N+](=O)[O-])c1)c1[nH]c2sc3c(c2c1O)CCCC3 | tartarus_docking_4lde |
O=C(NC(=S)OC1CCCC1OC(=S)NC(=O)c1ccccc1)c1ccccc1 | tartarus_docking_4lde |
NS(=O)(=O)c1ccc(NC(=S)Nc2ccc(C(=O)O)cc2)cc1 | tartarus_docking_4lde |
O=C(CNc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCCc2ccccc21 | tartarus_docking_4lde |
CCOc1ccc(Nc2nc(-c3ccc4c(c3)NC(=O)CO4)cs2)cc1 | tartarus_docking_4lde |
Cc1ccc(C2(C)NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1 | tartarus_docking_4lde |
O=C(Nc1cc(Cl)ccc1O)c1ccc([N+](=O)[O-])cc1 | tartarus_docking_4lde |
NC(=S)c1ccc(C2Nc3cccnc3N2)cc1 | tartarus_docking_4lde |
O=P(C(=S)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)(c1ccccc1)c1ccccc1 | tartarus_docking_4lde |
O=C(/C=C/c1cccc(O)c1)c1ccccc1O | tartarus_docking_4lde |
COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1 | tartarus_docking_4lde |
COc1cc(O)c2c(=O)cc(-c3ccc(OC)c(O)c3)oc2c1 | tartarus_docking_4lde |
COc1ccc(C(=O)/C=C/Nc2ccc([N+](=O)[O-])cc2Br)cc1OC | tartarus_docking_4lde |
Cc1sc2nc(-c3ccc([N+](=O)[O-])cc3)[nH]c(=O)c2c1C | tartarus_docking_4lde |
O=C(/C=C/c1cc([N+](=O)[O-])ccc1Cl)c1ccccc1 | tartarus_docking_4lde |
COc1cc(/C=C(\C)c2ccc3c(c2)OCO3)cc(OC)c1OC | tartarus_docking_4lde |
C1=Cc2ccccc2/C1=C/c1ccccc1 | tartarus_docking_4lde |
CC/C(=N/NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1 | tartarus_docking_4lde |
C/C(=N/NS(=O)(=O)c1ccc(N)cc1)c1ccc(C)cc1 | tartarus_docking_4lde |
O=S(=O)(Oc1ccc(-c2ccccc2)cc1Br)c1ccccc1 | tartarus_docking_4lde |
O=S(=O)(Oc1ccccc1-c1ccccc1)c1ccccc1 | tartarus_docking_4lde |
Cc1ccc(S(=O)(=O)Oc2ccc(-c3ccccc3)cc2[N+](=O)[O-])cc1 | tartarus_docking_4lde |
O=C(O)c1ccc(Cn2ccc(=O)n(Cc3ccc(C(=O)O)cc3)c2=O)cc1 | tartarus_docking_4lde |
CC(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1 | tartarus_docking_4lde |
CCc1cc(OC(=O)c2ccc([N+](=O)[O-])cc2)ccc1C | tartarus_docking_4lde |
Cc1cc(C(=O)c2c(C)cccc2C(=O)O)c2ccccc2c1 | tartarus_docking_4lde |
Cc1ccc(S(=O)(=O)Oc2nncc(-c3ccccc3)n2)cc1 | tartarus_docking_4lde |
Brc1c(-c2ccccc2)oc2nc3ccccc3nc12 | tartarus_docking_4lde |
Cn1cc(Cc2ccccc2)c(=O)c(Cc2ccccc2)c1 | tartarus_docking_4lde |
COc1ccc2c(c1)CC1=C2CCC2(C)C(O)CCC12 | tartarus_docking_4lde |
CN(C)S(=O)(=O)c1ccc(CCc2ccccc2)cc1 | tartarus_docking_4lde |
CC(=O)Nc1ccc2c(c1)Cc1c(F)ccc(F)c1-2 | tartarus_docking_4lde |
Cc1ccc(S(=O)(=O)N(C)c2ccccc2N(C)S(=O)(=O)c2ccc(C)cc2)cc1 | tartarus_docking_4lde |
Cc1cccc(NC(=O)N2CCN(c3ccccc3)CC2)c1 | tartarus_docking_4lde |
Cn1c(=O)c2[nH]c(-c3ccc([N+](=O)[O-])cc3)nc2n(C)c1=O | tartarus_docking_4lde |
COc1ccc(C(=O)C2(O)Oc3ccccc3C2=O)cc1 | tartarus_docking_4lde |
COC1(O)C(=O)c2ccccc2OC1(OC)c1ccc(Cl)cc1 | tartarus_docking_4lde |
O=c1cc(-c2ccc3c(c2)OCO3)oc2ccccc12 | tartarus_docking_4lde |
CC1(C)C2CCC(OC(=O)c3ccc([N+](=O)[O-])cc3)C1C2 | tartarus_docking_4lde |
Cc1ccc(S(=O)(=O)N(c2cc(C)ccc2C)c2ccccc2N)cc1 | tartarus_docking_4lde |
O=S(=O)(Cc1c[nH]c2ccccc12)c1ccccc1 | tartarus_docking_4lde |
O=Nc1c(-c2c[nH]c3ccccc23)[nH]c2ccccc12 | tartarus_docking_4lde |
O=C(Cc1cc2c(cc1[N+](=O)[O-])OCO2)c1c[nH]c2ccc(Br)cc12 | tartarus_docking_4lde |
COc1cc2cc(-c3c[nH]c4ccccc34)[nH]c2cc1OC | tartarus_docking_4lde |
CC12CCc3c(ccc4cc(O)ccc34)C1CC(=O)C2O | tartarus_docking_4lde |
COc1cc(-c2ccccc2)c([N+](=O)[O-])cc1[N+](=O)[O-] | tartarus_docking_4lde |
Cc1ccc(S(=O)(=O)Nc2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)cc1 | tartarus_docking_4lde |
Cn1c(=O)c2[nH]c(-c3ccc4c(c3)OCO4)nc2n(C)c1=O | tartarus_docking_4lde |
CC(C)(c1ccc([N+](=O)[O-])cc1)c1ccc(N)c([N+](=O)[O-])c1 | tartarus_docking_4lde |
Cc1ccc(NC(=O)Nc2c(C)cccc2C)cc1 | tartarus_docking_4lde |
COc1ccc(C(=O)c2ccc3ccccc3c2)cc1 | tartarus_docking_4lde |
O=c1[nH]c(=O)n(CCCc2ccccc2)cc1-c1ccccc1 | tartarus_docking_4lde |
COc1ccc(C(=O)C2=NON3OC23C(=O)c2ccc(OC)cc2)cc1 | tartarus_docking_4lde |
Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 | tartarus_docking_4lde |
CN(C)c1ccc(/C=N/c2ccc3c(c2)C(=O)c2ccccc2-3)cc1 | tartarus_docking_4lde |
O=c1[nH]n(-c2ccccc2)c(=O)c2ccccc12 | tartarus_docking_4lde |
Cc1ccccc1C(O)(c1ccccc1)c1ccccc1 | tartarus_docking_4lde |
COc1cc(CC(=O)c2ccc(O)c(OC)c2)ccc1O | tartarus_docking_4lde |
COc1cc(C(=O)C(O)c2ccc(O)c(OC)c2)ccc1O | tartarus_docking_4lde |
O=C(CCCOc1ccc(Cl)cc1Cl)NC(Cc1c[nH]c2ccccc12)C(=O)O | tartarus_docking_4lde |
O=C(c1ccccc1)c1no[n+]([O-])c1C(=O)c1ccccc1 | tartarus_docking_4lde |
Cc1ccc(S(=O)(=O)OCCN2C(=O)c3ccccc3C2=O)cc1 | tartarus_docking_4lde |
O=[N+]([O-])c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 | tartarus_docking_4lde |
O=C1c2ccccc2C(=O)N1CCNc1ccccc1[N+](=O)[O-] | tartarus_docking_4lde |
COc1ccc(C23c4ccccc4C2c2ccccc23)cc1 | tartarus_docking_4lde |
Clc1ccc(CNc2ncnc3[nH]ncc23)cc1Cl | tartarus_docking_4lde |
CC(O)(C(=O)COC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1 | tartarus_docking_4lde |
O=[N+]([O-])c1ccc(O)c(Cc2cc([N+](=O)[O-])ccc2O)c1 | tartarus_docking_4lde |
O=C(O)C(c1ccccc1)C(Cc1ccccc1)c1ccccc1 | tartarus_docking_4lde |
O=C(NC(=O)c1ccccc1)NC(=O)c1ccccc1 | tartarus_docking_4lde |
Oc1cn(-c2ccc(Cl)cc2)nc1-c1nnc(Nc2ccccc2)s1 | tartarus_docking_4lde |
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