SMILES stringlengths 11 220 | Source stringclasses 16
values |
|---|---|
O=C(NCc1ccccc1)c1cc2ccccc2o/c1=N\c1cccc(F)c1 | tartarus_docking_6y2f |
CC1=NN(c2cccc(S(=O)(=O)O)c2)C2(C1)SCC(=O)N2c1nc2ccccc2s1 | tartarus_docking_6y2f |
CC(=O)OC1CC2c3cccc4c3C(CC2N(C)C1=O)CN4C(=O)c1ccccc1 | tartarus_docking_6y2f |
CC(=O)Oc1ccc2c(c1)Oc1cc(C(C)=O)ccc1C21OC(=O)c2ccccc21 | tartarus_docking_6y2f |
OCC(O)C(O)c1nn(-c2ccccc2)c2nc3ccccc3nc12 | tartarus_docking_6y2f |
Cc1cc2nc3c(C(O)CO)nn(-c4ccccc4)c3nc2cc1C | tartarus_docking_6y2f |
O=c1c2ccccc2nc(-c2cc3c(cc2Cl)Sc2nccn2S3(=O)=O)n1-c1ccccc1 | tartarus_docking_6y2f |
OC1(c2ccc(Cl)cc2)c2c(c3ccccc3c3ccccc23)C2=NCCN21 | tartarus_docking_6y2f |
COc1ccc(Oc2nc3cc(N)cc(N)c3nc2-c2ccccc2)cc1 | tartarus_docking_6y2f |
Cn1c(-c2ccccc2)c2c(=O)nc3c(-c4ccccc4)n[nH]n3c2c1-c1ccccc1 | tartarus_docking_6y2f |
COc1ccc(Nc2nc3cc(N)cc(N)c3nc2-c2ccccc2)cc1 | tartarus_docking_6y2f |
O=C(O)c1c2c(nc3ccccc13)-c1ccccc1C1(CCCC1)C2 | tartarus_docking_6y2f |
O=C(C1=CC(c2ccccc2)=Nc2ccccc2N1)c1ccccc1 | tartarus_docking_6y2f |
O=C(OCC1OC(n2ccc(=O)[nH]c2=O)C(F)C1OC(=O)c1ccccc1)c1ccccc1 | tartarus_docking_6y2f |
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccccc1 | tartarus_docking_6y2f |
CC(=O)n1cc(C2CC(=O)OC3=C2C(=O)c2ccccc23)c2ccccc21 | tartarus_docking_6y2f |
CCc1c(O)n(Cc2ccccc2)c(=S)n(Cc2nc3ccccc3[nH]2)c1=O | tartarus_docking_6y2f |
CC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)N1CCOCC1)B(O)O | tartarus_docking_6y2f |
C[n+]1cn(-c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccccc2)c2ccccc21 | tartarus_docking_6y2f |
Cc1nc2ccc(S(=O)(=O)Nc3ccccc3)cc2c(=O)n1NC(=O)CNc1ccccc1 | tartarus_docking_6y2f |
O=C(O)CN1C(=O)C(Cc2ccccc2)N=C(c2cccc(O)c2)c2ccc(Cl)cc21 | tartarus_docking_6y2f |
N#CCN1C(=O)C(Cc2ccc(O)cc2)N=C(c2ccc(O)cc2)c2cc(Cl)ccc21 | tartarus_docking_6y2f |
Cc1cc2c(c(/C=N/c3ccc([N+](=O)[O-])cc3)c1)OC1(C=C2)Oc2ccccc2C(=O)N1C | tartarus_docking_6y2f |
COc1cccc(N2N=C3c4ccccc4-n4c(nc5ccccc54)C3C2N)c1 | tartarus_docking_6y2f |
Oc1ccc2c(c1)CCc1c-2n(CCN2CCOCC2)c2ccc(O)cc12 | tartarus_docking_6y2f |
C[C@@H]1OC(=O)C[C@H]2CC(=O)N(CCC3CN(C(=O)c4ccccc4)c4ccccc43)C[C@@H]21 | tartarus_docking_6y2f |
O=c1c2c(c3ccccc3n1-c1ccccc1)Nc1ncnn1C2c1ccccc1 | tartarus_docking_6y2f |
O=c1c(Cc2ccccc2)c([O-])[n+](Cc2ccccc2)c(-c2ccccc2)n1-c1ccccc1 | tartarus_docking_6y2f |
O=C(Nc1ccccc1)C1CCCCCC(C(=O)Nc2ccccc2)C1=O | tartarus_docking_6y2f |
Nc1cc(NCc2ccc(S(N)(=O)=O)cc2)c2ncc(-c3ccc(Cl)cc3)nc2n1 | tartarus_docking_6y2f |
Nc1ccc(F)cc1-c1nc2ccc(F)cc2c2nc3ccccc3n12 | tartarus_docking_6y2f |
Cc1ccc2c(c1)nc1c3ccccc3nc(-c3ccccc3N)n21 | tartarus_docking_6y2f |
COc1ccc(C[As](Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)cc1 | tartarus_docking_6y2f |
NC(CSC(c1ccccc1)(c1ccccc1)c1ccc2c(c1)OCO2)C(=O)O | tartarus_docking_6y2f |
COc1ccc(C[C@H](N)C(=O)N2C[C@H](CO)C[C@H](n3cnc4c(N(C)C)ncnc43)C2)cc1 | tartarus_docking_6y2f |
O=c1c(=[n+]2ccc(=C([O-])c3ccccc3)cc2)/c(=N/S(=O)(=O)c2ccccc2)c(=O)c2ccccc12 | tartarus_docking_6y2f |
N#Cc1c(-c2ccccc2)/c(=C\Nc2cccc(C(F)(F)F)c2)c(=O)n2c1nc1ccccc12 | tartarus_docking_6y2f |
COc1ccc(C2C3CCc4ccccc4C3=NN2S(=O)(=O)c2ccc(/C=C/C(=O)O)cc2)cc1 | tartarus_docking_6y2f |
Nc1cccc(/C=C/c2nc(N)nc(N)c2-c2ccc(Cl)c(Cl)c2)c1 | tartarus_docking_6y2f |
Cn1c(=O)c2c(c3ccccc31)Oc1oc3ccc4ccccc4c3c(=O)c1C2 | tartarus_docking_6y2f |
CC1(C)OC2C(C3N(c4ccccc4)CCN3c3ccccc3)OC(n3ccc(=O)[nH]c3=O)C2O1 | tartarus_docking_6y2f |
Cn1c(CN(Cc2nc3ccccc3n2C)Cc2nc3ccccc3n2C)nc2ccccc21 | tartarus_docking_6y2f |
CC1(C)Cc2[nH]c3ccccc3c(=O)c2-c2nc3ccccc3c(=O)n21 | tartarus_docking_6y2f |
CC12CCC(=O)CC1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO | tartarus_docking_6y2f |
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C | tartarus_docking_6y2f |
CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(N)cc2F)CC(C)N1 | tartarus_docking_6y2f |
NC(=O)CCNC(=O)c1cc(Cl)ccc1SC(=O)c1cccc2c1-c1ccccc1C2=O | tartarus_docking_6y2f |
Cn1c(=O)c2[nH]c(C3c4ccccc4-c4ccccc43)nc2n(C)c1=O | tartarus_docking_6y2f |
N/C(=N\c1nc(-c2ccccn2)cc2ccccc12)c1ccccn1 | tartarus_docking_6y2f |
OC1OC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)C(O)C(O)C1O | tartarus_docking_6y2f |
O=[N+]([O-])c1ccc2c(c1)/C(=C/c1ccc(O)cc1)c1ccccc1-2 | tartarus_docking_6y2f |
O/N=C1C(=C\c2ccc3c(c2)OCCO3)\CCCC\1C(NO)c1ccc2c(c1)OCCO2 | tartarus_docking_6y2f |
c1ccc(-c2cc(-c3ccccc3)o/c(=N/n3cnnc3)c2)cc1 | tartarus_docking_6y2f |
Nc1ccccc1/C=C1\c2ccccc2-c2nc3ccccc3nc21 | tartarus_docking_6y2f |
CC(NC(=O)/C(=C/c1ccccc1O)NC(=O)c1ccccc1)C(=O)O | tartarus_docking_6y2f |
COc1ccc2cc3n(c(=O)c2c1O)CCc1cc2c(cc1-3)OCO2 | tartarus_docking_6y2f |
Cn1c2c(F)cccc2c(=O)c2c(O)cc3c(c21)C=CC(C)(C)O3 | tartarus_docking_6y2f |
COc1c(-c2ccc3c(c2)OCO3)oc2cc(O)cc(O)c2c1=O | tartarus_docking_6y2f |
COc1ccc(C2Oc3cc(O)c4c(=O)c5c(O)cccc5oc4c3OC2CO)cc1O | tartarus_docking_6y2f |
Cn1c2ccc([N+](=O)[O-])cc2c(=O)c2c(O)cc3c(c21)C=CC(C)(C)O3 | tartarus_docking_6y2f |
O=C(N/C(=C\c1ccc2c(c1)OCO2)c1nc2ccccc2[nH]1)c1ccccc1 | tartarus_docking_6y2f |
O=C(Nc1ccccc1C(=O)NC(=O)c1ccccc1NC(=O)c1ccccc1)c1ccccc1 | tartarus_docking_6y2f |
Cc1noc(NS(=O)(=O)c2ccc(N=c3c4ccccc4n(C)c4ccccc34)cc2)c1C | tartarus_docking_6y2f |
CCC1C(C)c2c([nH]c3ccccc23)C2C(=O)N(c3ccccc3)C(=O)C21 | tartarus_docking_6y2f |
O=C1C2C3SC(c4c3ccc3ccccc43)C2C(=O)N1c1ccccc1 | tartarus_docking_6y2f |
O=C1OCc2c1cc1cc3c(cc1c2-c1ccc2c(c1)OCO2)OCO3 | tartarus_docking_6y2f |
C=C(Br)CN1CCC2(c3ccccc3)C(O)C([Se]c3ccccc3)CCC12 | tartarus_docking_6y2f |
O=C1C2C(C(=O)N1OS(=O)(=O)c1ccccc1)N(Cc1ccccc1)C(=O)N2Cc1ccccc1 | tartarus_docking_6y2f |
O=c1n(-c2ccccc2)c(=O)n(-c2ccccc2)c(=O)n1-c1ccccc1 | tartarus_docking_6y2f |
O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21 | tartarus_docking_6y2f |
c1nc(N2CCOCC2)nc2nc(N3CCOCC3)nc(N3CCOCC3)c12 | tartarus_docking_6y2f |
c1nc(N2CCCCC2)nc2nc(N3CCCCC3)nc(NC3CCCCC3)c12 | tartarus_docking_6y2f |
CC12CC(CO)C(=O)C=C1CCC1C2CCC2(C)C(O)CCC12 | tartarus_docking_6y2f |
COC(=O)N1c2ccccc2N(C(=O)OC)c2c1oc1ccccc1c2=O | tartarus_docking_6y2f |
OC(COc1c2ccccc2nc2ccccc12)CN1CCN(c2cccc(Cl)c2)CC1 | tartarus_docking_6y2f |
Nc1cc(-c2ccccc2)nn1-c1nnc(-c2ccccc2)c(-c2ccccc2)n1 | tartarus_docking_6y2f |
O=[N+]([O-])c1ccc2c(c1)C(N1CCN(CCO)CC1)Cc1ccc(F)cc1S2 | tartarus_docking_6y2f |
COC(=O)C1=Cc2c(n3ncnc3n(-c3ccccc3)c2=O)N(S(=O)(=O)c2ccc(C)cc2)CC1 | tartarus_docking_6y2f |
Nc1nnc2nc(CC(=O)Cc3ccccc3)c(CC(=O)Cc3ccccc3)nn12 | tartarus_docking_6y2f |
Cc1c2oc(=O)cc(-c3ccccc3)c2cc2c(=O)ccoc12 | tartarus_docking_6y2f |
Cc1ccccc1[As](SCC(N)C(=O)O)SCC(N)C(=O)O | tartarus_docking_6y2f |
c1ccc(C[Ge](c2ccccc2)(c2ccccc2)c2ccccc2)cc1 | tartarus_docking_6y2f |
Cc1ccc(S(=O)(=O)c2cn(C3OC(CO)C4OC(C)(C)OC43)c(=O)[nH]c2=O)cc1 | tartarus_docking_6y2f |
O=C1OC(=O)C2C1C1C(c3ccccc3)=C(c3ccccc3)C2C2C(=O)OC(=O)C21 | tartarus_docking_6y2f |
O=C(NN1C(=O)CSC12CCCCC2)c1[nH]c2ccc(F)cc2c1-c1ccccc1 | tartarus_docking_6y2f |
O=C(c1ccccc1)c1c(-c2ccccc2)n(CC(O)CN2CCCCC2)n(-c2ccccc2)c1=O | tartarus_docking_6y2f |
C[C@]12CC[C@H]3[C@@H](/C(=N\OCCN4CCCC4)C=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2O | tartarus_docking_6y2f |
Nc1ncnc2c1N=C(c1ccc3c(c1)OCO3)CC(c1ccc([N+](=O)[O-])cc1)N2 | tartarus_docking_6y2f |
Nc1ncnc2c1N=C(c1ccc3c(c1)OCO3)CC(c1ccc(Cl)cc1)N2 | tartarus_docking_6y2f |
COc1ccc(C2c3ccc4ccccc4c3Oc3nc(N)c(C#N)c(N)c32)cc1OC | tartarus_docking_6y2f |
N#Cc1ccc(C2SCC(=O)N2NC(=O)C(O)(c2ccccc2)c2ccccc2)cc1 | tartarus_docking_6y2f |
O=C(O)CCCn1c2c(sc3ccccc32)c(=O)n2nnc(-c3ccccc3)c12 | tartarus_docking_6y2f |
COc1ccc(-c2cn(-c3cccc(C(=O)/C=C/c4ccc(O)c(OC)c4)c3)c(=O)[nH]2)cc1 | tartarus_docking_6y2f |
O=C(/C=C/c1c(-c2ccc(F)cc2)nc2sccn12)c1ccc2c(c1)OCO2 | tartarus_docking_6y2f |
O=C1Nc2ccccc2/C1=C\c1nc(-c2ccc(F)cc2)n2ccccc12 | tartarus_docking_6y2f |
Cc1ccc(N2C(=O)C3C(C2=O)C2c4ccccc4C3C3CCCCN32)cc1 | tartarus_docking_6y2f |
COc1ccc(C(c2c(O)c3ccccc3n(C)c2=O)c2c(O)c3ccccc3n(C)c2=O)cc1 | tartarus_docking_6y2f |
CCOc1nc(-c2ccccc2)cc2c(O)c(C(=O)NC)[nH]c(=O)c12 | tartarus_docking_6y2f |
Cc1ccc(S(=O)(=O)N(CCCc2c(-c3ccccc3)nc(N)[nH]c2=O)c2ccccc2)cc1 | tartarus_docking_6y2f |
CC(C)Oc1cccc(N2/C(=N/Cc3c[nH]c4ccccc34)Nc3ccncc3S2(=O)=O)c1 | tartarus_docking_6y2f |
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