SMILES stringlengths 11 220 | Source stringclasses 16
values |
|---|---|
NS(=O)(=O)c1ccc(Cc2[nH]c(=O)[nH]c(=O)c2Br)cc1 | tartarus_docking_4lde |
O=C(O)c1ccc(NCc2cccc([N+](=O)[O-])c2)cc1 | tartarus_docking_4lde |
CC(C)CCC(=O)Nc1ccc(Cc2ccc(C(=O)O)cc2)cc1 | tartarus_docking_4lde |
CC(C)(C)c1ccc(OC(=O)Nc2ccc(O)c(C(=O)O)c2)cc1 | tartarus_docking_4lde |
Nc1nc(=O)n(CCCCOc2ccccc2)cc1-c1ccc(Cl)c(Cl)c1 | tartarus_docking_4lde |
Cc1ccc(Cc2n[nH]c(=O)n2-c2ccccc2)cc1 | tartarus_docking_4lde |
Cc1cnc2[nH]c(-c3ccc(Cl)cc3)cc(=O)c2c1 | tartarus_docking_4lde |
Cn1c2ccccc2n2c(=O)c(-c3ccc(O)cc3)nnc12 | tartarus_docking_4lde |
CCc1ccc(Nc2cc(=O)n(C)c(SCc3ccccc3)n2)cc1 | tartarus_docking_4lde |
O=c1[nH]c2ccccc2c2oc(-c3ccccc3)nc12 | tartarus_docking_4lde |
O=c1[nH]c2ccc(Cl)cc2c2oc(-c3ccccc3)nc12 | tartarus_docking_4lde |
Nc1cc2c3c(cccc3c1)C(=O)N(c1ccc(OCCN3CCCCC3)cc1)C2=O | tartarus_docking_4lde |
Cc1nc(-c2cc3c(ccc4ccccc43)oc2=O)cs1 | tartarus_docking_4lde |
CC(C)OC(=O)c1ccc(CCc2cc(O)c(Br)cc2O)cc1 | tartarus_docking_4lde |
COc1cc(CC2C(=O)NC(=O)NC2=O)ccc1OCc1ccccc1 | tartarus_docking_4lde |
COc1ccccc1-c1n[nH]c(-c2ccccc2O)n1 | tartarus_docking_4lde |
O=C(Nc1ccc(Cl)cc1Cl)C1C(=O)OC2(CCCCC2)OC1=O | tartarus_docking_4lde |
O=c1[nH]c(=O)n(COCc2ccccc2)c2ccc(Br)cc12 | tartarus_docking_4lde |
Cc1cn(C2CC([Se]c3ccccc3)C(CO)O2)c(=O)[nH]c1=O | tartarus_docking_4lde |
CC1(C)OCC(C2OC(OC(=O)c3ccc([N+](=O)[O-])cc3)C3OC(C)(C)OC23)O1 | tartarus_docking_4lde |
COc1cc(OC)c2c(=O)cc(-c3ccccc3F)[nH]c2c1 | tartarus_docking_4lde |
CSc1c(C(=O)Nc2ccccc2)c(N)n(N)c(=O)c1C#N | tartarus_docking_4lde |
Cc1c(Cc2ccccc2)n(C(C)OCCN2C(=O)C=CC2=O)c(=O)[nH]c1=O | tartarus_docking_4lde |
O=S1(=O)C[C@@H](NCc2ccccc2)[C@H](NCc2ccccc2)C1 | tartarus_docking_4lde |
COc1ccc(C(=O)N2CCN(c3ccc4[nH]c(=O)oc4c3)CC2)cc1 | tartarus_docking_4lde |
O=C(Nc1ccc2ccccc2c1)Nn1cnnc1 | tartarus_docking_4lde |
COc1ccc2c(c1)CC1Cc3cc(OC)c(OC)cc3CN1CC2 | tartarus_docking_4lde |
Cc1ccc2c(c1C)C(=O)C1(Cc3cc4c(cc3C1=O)CCC4)C2 | tartarus_docking_4lde |
Oc1ccc(Cc2nc3ccccc3[nH]2)cc1 | tartarus_docking_4lde |
Cc1ccc(S(=O)(=O)N2CC(CCN)c3ccccc32)cc1 | tartarus_docking_4lde |
O=C1c2ccccc2C(=O)N1CCSCC(CO)SCCN1C(=O)c2ccccc2C1=O | tartarus_docking_4lde |
O=c1c(-c2ccccc2Cl)coc2cc(F)ccc12 | tartarus_docking_4lde |
O=C(OCC1OC(n2cnc3c(=O)[nH]cnc32)CC1OC(=O)c1ccccc1)c1ccccc1 | tartarus_docking_4lde |
COc1ccc2c(Cc3ccc(O)cc3)cncc2c1O | tartarus_docking_4lde |
Nc1[nH]c(=O)nc2c1cnn2Cc1ccccc1 | tartarus_docking_4lde |
COc1ccc(Cc2cncc3c(O)c(OC)ccc23)cc1O | tartarus_docking_4lde |
Nc1nc(CCC(=O)O)c(CCCCc2ccccc2)c(=O)[nH]1 | tartarus_docking_4lde |
Cc1nc2nc(O)c(Cc3ccccc3)c(=O)n2nc1C | tartarus_docking_4lde |
Cn1c(/C=C(\O)c2ccccc2)nc2ccccc21 | tartarus_docking_4lde |
COc1ccc(-c2c(N)[n+]([O-])c3cc(C)c(C)cc3[n+]2[O-])cc1OC | tartarus_docking_4lde |
CS(=O)(=O)OCCn1cnc2nc(NC(=O)c3ccccc3)[nH]c(=O)c21 | tartarus_docking_4lde |
O=c1[nH]nc(Cc2ccccc2)n1/N=C/c1c[nH]c2ccccc12 | tartarus_docking_4lde |
O=[N+]([O-])c1cccc(CO/N=C\c2cc(Cl)ccc2O)c1 | tartarus_docking_4lde |
O=Nc1c(-c2c(O)[nH]c3ncccc23)[nH]c2ccccc12 | tartarus_docking_4lde |
Nc1nc(-c2cc3ccccc3o2)cc(=O)c(=O)[nH]1 | tartarus_docking_4lde |
c1ccc2c(-c3nc(-c4c[nH]c5ncccc45)cs3)c[nH]c2c1 | tartarus_docking_4lde |
COc1ccc2[nH]cc(-c3nc(-c4c[nH]c5ncccc45)cs3)c2c1 | tartarus_docking_4lde |
Fc1ccc2[nH]cc(-c3nc(-c4c[nH]c5ncccc45)cs3)c2c1 | tartarus_docking_4lde |
O=C(CCC(=O)Oc1ccccc1C(=O)O)Oc1ccccc1C(=O)O | tartarus_docking_4lde |
NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O | tartarus_docking_4lde |
O=C(O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 | tartarus_docking_4lde |
CC(C)(C)c1ccc(OC(=O)c2ccccc2O)cc1 | tartarus_docking_4lde |
O=C(CNC(=O)OCc1ccccc1)NC(Cc1ccccc1)C(=O)O | tartarus_docking_4lde |
O=C(O)c1ccc(Oc2ccc(C(=O)O)cc2)cc1 | tartarus_docking_4lde |
COC(=O)c1ccccc1NC(=S)NC(=O)c1ccccc1F | tartarus_docking_4lde |
Cc1ccc(C(=O)/C=C/C(=O)c2ccc(C)cc2)cc1 | tartarus_docking_4lde |
Nc1nc(SCc2ccc(Cl)cc2Cl)c2[nH]cnc2n1 | tartarus_docking_4lde |
COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O | tartarus_docking_4lde |
CCOC(=O)c1ccc(NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)cc1 | tartarus_docking_4lde |
COc1cc(C(=O)NC(=S)Nc2ccc3ccccc3c2)cc(OC)c1OC | tartarus_docking_4lde |
O=C1C(Cl)=C(Nc2cccc(O)c2)C(=O)N1c1ccc(Cl)c(Cl)c1 | tartarus_docking_4lde |
O=C1C(Cl)=C(Nc2cccc(O)c2)C(=O)N1c1cccc(Cl)c1Cl | tartarus_docking_4lde |
O=C1C(Cl)=C(Nc2ccccc2O)C(=O)N1Cc1ccccc1 | tartarus_docking_4lde |
Cc1cccc(NC2=C(Cl)C(=O)N(Cc3ccc(Cl)cc3)C2=O)c1 | tartarus_docking_4lde |
O=c1/c(=C/c2ccc(Cl)cc2Cl)sc2nc3ccccc3n12 | tartarus_docking_4lde |
CN(CC(=O)Nc1nc2ccccc2[nH]1)S(=O)(=O)c1ccc(Cl)cc1 | tartarus_docking_4lde |
O=C1/C(=C/c2ccccc2Cl)Cc2ccccc21 | tartarus_docking_4lde |
Fc1ccc(-c2nnc(N3CCOCC3)c3ccccc23)cc1F | tartarus_docking_4lde |
COc1ccc(C(=O)CSc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)c(F)c1 | tartarus_docking_4lde |
O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)Nc1nccs1 | tartarus_docking_4lde |
O=C1/C(=C/c2cccc(F)c2)Cc2ccccc21 | tartarus_docking_4lde |
O=C(NCCc1ccccc1)c1cc2cccc([N+](=O)[O-])c2[nH]1 | tartarus_docking_4lde |
Cc1c(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)c(=O)n(-c2ccccc2)n1C | tartarus_docking_4lde |
Cc1ccc(C)c(NC(=O)C(=O)Nn2c(=S)[nH]c3ccccc3c2=O)c1 | tartarus_docking_4lde |
S=c1[nH]nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n12 | tartarus_docking_4lde |
Cc1cccc(-n2c(C)nc3ccc(NC(=S)Nc4ccccc4)cc3c2=O)c1 | tartarus_docking_4lde |
O=C(NNS(=O)(=O)c1ccccc1)c1csc(NC(=S)NC2CCCCC2)n1 | tartarus_docking_4lde |
CC1=NNC(=O)C1C1(C(=O)O)CC(c2c[nH]c3ccccc23)=NC(=S)N1 | tartarus_docking_4lde |
NC(=O)CNC(=O)c1ccccc1SC(=O)c1c(F)cccc1C(F)(F)F | tartarus_docking_4lde |
NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2SC(=O)c2cccnc2)cc1 | tartarus_docking_4lde |
O=C(Nc1c(O)[nH]c(=S)[nH]c1=O)c1ccc2ccccc2n1 | tartarus_docking_4lde |
Nc1nc(NC(c2ccccc2)c2ccccc2)c2[nH]cnc2n1 | tartarus_docking_4lde |
COc1cccc(C2OC3=C(Nc4ccc([N+](=O)[O-])cc4N3)C2=O)c1 | tartarus_docking_4lde |
Cc1cccc(CSc2nc(N)nc3nc[nH]c23)c1 | tartarus_docking_4lde |
Cc1ccccc1CSc1nc(N)nc2nc[nH]c12 | tartarus_docking_4lde |
Cc1ccc(S(=O)(=O)NC(=O)NC(=S)c2ccc(Br)cc2)cc1 | tartarus_docking_4lde |
O=C1C2=C(Nc3cc([N+](=O)[O-])ccc3N2)OC1c1ccccc1 | tartarus_docking_4lde |
O=C(Nc1cc([N+](=O)[O-])ccc1O)c1ccccc1Cl | tartarus_docking_4lde |
CC(=O)Nc1ccc(NC(=O)Nc2ccc(C)cc2[N+](=O)[O-])cc1 | tartarus_docking_4lde |
O=C(Nc1ccccc1C(F)(F)F)n1c(=S)[nH]c2cc([N+](=O)[O-])ccc21 | tartarus_docking_4lde |
COc1ccc(C)cc1NC(=S)NC(=O)c1ccc(Cl)cc1Cl | tartarus_docking_4lde |
O=C(CCc1ccccc1)NC(=S)Nc1cc(C(F)(F)F)ccc1Cl | tartarus_docking_4lde |
NC(=O)Nc1ccc2c(c1)oc(=O)c1ccccc12 | tartarus_docking_4lde |
O=C1c2cc([N+](=O)[O-])ccc2-c2c(/N=C/c3ccc4c(c3)OCO4)cccc21 | tartarus_docking_4lde |
COc1ccc(-c2cc3ccccc3c(=O)o2)cc1 | tartarus_docking_4lde |
Cc1nc(-c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)oc1-c1ccccc1 | tartarus_docking_4lde |
COc1ccc(-c2cc(=O)c3ccc4c(O)cccc4c3o2)cc1 | tartarus_docking_4lde |
O=C(O)c1cc(-c2cccc(Cl)c2)nc2ccccc12 | tartarus_docking_4lde |
O=C1CCN(Cc2ccccc2)C2CCCCC12 | tartarus_docking_4lde |
O=C(O)c1cc([N+](=O)[O-])ccc1Oc1cccc(Cl)c1 | tartarus_docking_4lde |
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