SMILES stringlengths 11 220 | Source stringclasses 16
values |
|---|---|
CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2ccccc21 | tartarus_docking_6y2f |
Cc1ccc(-n2c3nc(=O)[nH]c(=O)c-3cc3cc([N+](=O)[O-])ccc32)cc1 | tartarus_docking_6y2f |
O=c1nc2n(-c3cccc(Cl)c3)c3ccc([N+](=O)[O-])cc3cc-2c(=O)[nH]1 | tartarus_docking_6y2f |
O=c1nc2n(-c3ccc(Cl)cc3)c3ccc([N+](=O)[O-])cc3cc-2c(=O)[nH]1 | tartarus_docking_6y2f |
COc1ccc(Nc2c3c4c(cccc4[nH]c2=O)C(=O)c2ccccc2-3)cc1 | tartarus_docking_6y2f |
O=C(c1ccc([N+](=O)[O-])cc1)c1[nH]c2ccccc2c(=O)c1-c1ccccc1 | tartarus_docking_6y2f |
O=[N+]([O-])c1ccc2c(c1)/C(=C/c1ccccc1O)c1ccccc1-2 | tartarus_docking_6y2f |
O=C(O)CCC1NC(/C(=C/c2ccccc2O)NC(=O)c2ccccc2)OC1=O | tartarus_docking_6y2f |
Cc1ccc(S(=O)(=O)n2c3ccccc3c3cc4c(nc32)C(=O)OC4)cc1 | tartarus_docking_6y2f |
O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1ccccc1[N+](=O)[O-] | tartarus_docking_6y2f |
N/N=c1\c2ccccc2c2ccc3c4ccccc4/c(=N\N)c3c12 | tartarus_docking_6y2f |
N/N=c1\c2ccccc2c2cc3c(cc12)/c(=N/N)c1ccccc13 | tartarus_docking_6y2f |
O=C1C(Cc2ccccc2)C(=O)N(Cc2ccccc2)C(=O)N1Cc1ccccc1 | tartarus_docking_6y2f |
CC(=O)N1N=C(c2ccccc2)CC1C1CC(c2ccccc2)=NN1C(C)=O | tartarus_docking_6y2f |
COc1cc([C@H]2Oc3c(c(O)cc4oc(-c5ccccc5)cc(=O)c34)O[C@@H]2CO)ccc1O | tartarus_docking_6y2f |
O=C(O)c1c[nH]c2c(OCc3ccccc3)c3ccccc3c(O)c2c1=O | tartarus_docking_6y2f |
O=C1c2ccccc2C2N1CCCN2C(=O)c1sc2ccccc2c1Cl | tartarus_docking_6y2f |
CC(C)(C)OC(=O)NC(CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | tartarus_docking_6y2f |
Clc1ccc(N2C(c3ccccc3)=N[C@@H](N3CCOCC3)[C@@H]2N2CCOCC2)cc1 | tartarus_docking_6y2f |
CC1(C)CC(=O)C(C(c2ccccc2O)C2C(=O)CC(C)(C)CC2=O)C(=O)C1 | tartarus_docking_6y2f |
O=C(Nc1cc([N+](=O)[O-])cc2c1[nH]c(=O)c1ccccc12)C(F)(F)F | tartarus_docking_6y2f |
Cc1ccc(-n2nc(C(O)C(O)C(O)CO)c3nc4cc(C)c(C)cc4nc32)cc1 | tartarus_docking_6y2f |
Cc1ccc(S(=O)(=O)N2CC(C)(O)CN(S(=O)(=O)c3ccc(C)cc3)CC(C)(O)C2)cc1 | tartarus_docking_6y2f |
O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccc5ccccc5n4)CC3)c(F)cc2c1=O | tartarus_docking_6y2f |
COc1ccc(Oc2nc3cc(N)cc(N)c3nc2-c2ccccc2)cc1OC | tartarus_docking_6y2f |
COc1ccc(Nc2nc3cc(N)cc(N)c3nc2-c2ccccc2)cc1OC | tartarus_docking_6y2f |
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1Cc1cnc(N)nc12 | tartarus_docking_6y2f |
NC(CSC(c1ccccc1)(c1ccccc1)c1ccc(CO)cc1)C(=O)O | tartarus_docking_6y2f |
OCC(O)C(O)C(O)c1nnc2c3ccccc3c(-c3ccccc3)nn12 | tartarus_docking_6y2f |
O=C(O)c1ccccc1C1NC(C(=O)O)CC2c3ccccc3NC21 | tartarus_docking_6y2f |
O=C(N/C(=C\c1ccccc1)c1nc2ccccc2c(=O)o1)c1ccccc1 | tartarus_docking_6y2f |
NC1=C(O)/C(=N/NS(=O)(=O)c2ccccc2)C(c2ccc3c(c2)OCO3)O1 | tartarus_docking_6y2f |
CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1/C=C1\NCCc2cc(O)c(OC)cc21 | tartarus_docking_6y2f |
CC12CCC3C(CC=C4CC(O)CCC43C)C1C/C(=C\N1CCOCC1)C2=O | tartarus_docking_6y2f |
COc1ccc2nccc(/C=C3\C(OC(=O)NS(=O)(=O)c4ccc(C)cc4)C4CCN3CC4)c2c1 | tartarus_docking_6y2f |
COc1c(OC)c(O)c2c(=O)c(C)c(/C=C/c3cc(O)cc(O)c3)oc2c1OC | tartarus_docking_6y2f |
COc1ccc(C2Oc3cc(O)c4c(=O)c5c(OC)cccc5oc4c3OC2CO)cc1O | tartarus_docking_6y2f |
CC(=O)OCC1=C(C(=O)O)C(c2ccc3c(c2)OCO3)c2cc3c(cc2O1)OCO3 | tartarus_docking_6y2f |
O=c1oc2ccccc2n1P(=O)(n1c(=O)oc2ccccc21)n1c(=O)oc2ccccc21 | tartarus_docking_6y2f |
CC1(C)OC2OC(COC(=O)C(c3ccccc3)c3ccccc3)C3OC(C)(C)OC3C2O1 | tartarus_docking_6y2f |
NS(=O)(=O)c1ccc(N=c2c3ccccc3n(-c3ccccc3)c3ccccc23)cc1 | tartarus_docking_6y2f |
COC(=O)C1=C(c2ccc3c(c2)OCO3)O[C@H](c2ccc3c(c2)OCO3)[C@H]1COC(C)=O | tartarus_docking_6y2f |
Cc1ccc(C)c(N2C(=O)C(=O)C(c3nc4ccccc4o3)C(=O)C2=O)c1 | tartarus_docking_6y2f |
Cc1ccc(C)c(N2C(=O)C(=O)C(c3nc4ccccc4s3)C(=O)C2=O)c1 | tartarus_docking_6y2f |
CC1(C)CCc2cc3c(-c4ccccc4)cc(=O)oc3cc2O1 | tartarus_docking_6y2f |
COc1cc(C2c3cc4c(cc3C(NCC(O)CO)C3COC(=O)[C@H]23)OCO4)cc(OC)c1OC | tartarus_docking_6y2f |
Cn1c(=O)nc2n(-c3ccc(O)cc3)c3ccccc3nc-2c1=O | tartarus_docking_6y2f |
O=C1CC(c2c(-c3ccccc3)[nH]c3ccccc23)C(=O)N1c1ccccc1 | tartarus_docking_6y2f |
C=C1c2[nH]c3ccccc3c2CC(C(=O)O)N1C(O)c1ccc(S(=O)(=O)O)cc1 | tartarus_docking_6y2f |
NS(=O)(=O)c1ccc(NC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)cc1 | tartarus_docking_6y2f |
O=C(CC(O)(c1ccccc1)c1ccc(Cl)cc1)NC(=O)c1ccccc1O | tartarus_docking_6y2f |
O=[N+]([O-])c1ccc(C2=Nc3ccccc3N=C(c3ccccc3O)C2)cc1 | tartarus_docking_6y2f |
CN1Cc2ccccc2[C@H]2C(c3ccccc3)=NN(c3ccccc3)[C@H]21 | tartarus_docking_6y2f |
O=C1CC2COc3ccc(OCCN4CCCC4)cc3C2=NN1c1ccccc1 | tartarus_docking_6y2f |
Cc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)OC(C)(C)C=C3 | tartarus_docking_6y2f |
CN1C(=O)C2C(C1=O)[C@H]1c3ccccc3C=CN1[C@@H]2C(=O)c1ccccc1 | tartarus_docking_6y2f |
Cc1cccc(Nc2nnc3nc(-c4ccccc4)c(-c4ccccc4)nn23)c1 | tartarus_docking_6y2f |
c1ccc(CNc2nnc3nc(-c4ccccc4)c(-c4ccccc4)nn23)cc1 | tartarus_docking_6y2f |
COc1cc([C@@H]2c3cc4c(cc3C[C@@H]3COC(=O)C32)OCO4)cc(OC)c1O | tartarus_docking_6y2f |
O=S(=O)(Nc1nccs1)c1ccc(Nc2c3ccccc3nc3ncccc23)cc1 | tartarus_docking_6y2f |
Oc1ccccc1/C=N/c1ccccc1/N=C/c1ccccc1O | tartarus_docking_6y2f |
CC(=O)Nc1ccc2c(c1)/C(=N/c1ccc(F)cc1)c1ccccc1-2 | tartarus_docking_6y2f |
CC(=O)Nc1ccc(/N=C2\c3ccccc3-c3ccc([N+](=O)[O-])cc32)cc1 | tartarus_docking_6y2f |
OC1(c2ccccc2)C=C(c2ccccc2)C=C(c2ccccc2)O1 | tartarus_docking_6y2f |
O=C1OC2C3c4ccccc4C(c4c3cc(F)c3ccccc43)C2O1 | tartarus_docking_6y2f |
O=C(O)c1ccc2c(ccc3ccc4ccccc4c32)c1 | tartarus_docking_6y2f |
CC(=O)n1cc(C2CC(=O)OC3=C2CC(=O)C(C)(C)C3)c2ccccc21 | tartarus_docking_6y2f |
O=C(Nc1cccc(F)c1)N(CC(O)c1ccccc1)C1CCCCC1 | tartarus_docking_6y2f |
Cc1[nH]c2ccc(N(C)C)cc2c(=O)c1Cc1c(C)[nH]c2ccc(N(C)C)cc2c1=O | tartarus_docking_6y2f |
CC1(C)OCC2OC(OCc3ccccc3)C(NC(=O)c3ccccc3)C(O)C2O1 | tartarus_docking_6y2f |
O=c1ccc2c(c1)oc1cccc3c(=O)c4ccccc4c2c13 | tartarus_docking_6y2f |
Fc1ccc(-c2nn3c(-c4ccc(F)c(Cl)c4)nnc3s2)cc1 | tartarus_docking_6y2f |
Fc1ccc(-c2nnc3sc(-c4cccc(Cl)c4)nn23)cc1Cl | tartarus_docking_6y2f |
O=C(c1ccccc1)c1c2n(c3c1cc(O)c1ccccc13)CCN2 | tartarus_docking_6y2f |
CN(C)S(=O)(=O)n1cnc([C@H]2c3c(ncn3Cc3ccccc3)C[C@H]3COC(=O)[C@H]32)c1 | tartarus_docking_6y2f |
COc1cc2c3c(n(C)c(=O)c2cc1OC)-c1cc2c(cc1/C3=C\C(N)CN)OCO2 | tartarus_docking_6y2f |
Cc1ccc(C2=Nn3c(nnc3-c3cc(Cl)cc(Cl)c3Cl)SC2)cc1C(N)=O | tartarus_docking_6y2f |
COc1ccc2c(-c3cc4c(oc3=O)-c3ccccc3OC4OC(C)=O)cc(=O)oc2c1 | tartarus_docking_6y2f |
CSc1nnc2n(Cc3ccccc3)c(=O)c3c4c(sc3n12)CCCC4 | tartarus_docking_6y2f |
COc1ccc(C2Nc3nc(SC)n(C)c(=O)c3N=C3c4ccccc4C(=O)C32)cc1 | tartarus_docking_6y2f |
O=c1c(-c2ccccc2)c(O)n(-c2ccccc2)c(=S)n1-c1ccccc1 | tartarus_docking_6y2f |
CC(=O)OC1Oc2cc(C)c(C)cc2-c2oc(=O)c(-c3ccc(F)cc3)cc21 | tartarus_docking_6y2f |
Nc1ncnc2c1N=C1c3ccccc3CCC1C(c1ccc(F)cc1)N2 | tartarus_docking_6y2f |
Nc1nc(N)c2c(n1)NC(c1ccc(Cl)cc1)C1CCc3ccccc3C1=N2 | tartarus_docking_6y2f |
Nc1ncnc2c1N=C1c3ccccc3CCC1C(c1ccc(Cl)cc1)N2 | tartarus_docking_6y2f |
Nc1nc(N)c2c(n1)NC(c1ccccc1)C1CCc3ccccc3C1=N2 | tartarus_docking_6y2f |
CC(=O)N1CCN(CCNC(=O)n2cc(-c3ccncc3)c(-c3cc(O)cc(Cl)c3)n2)CC1 | tartarus_docking_6y2f |
O=C1C2C(C(=O)N1c1ccc(Cl)cc1)C1c3ccccc3C2C2CCCCN21 | tartarus_docking_6y2f |
COc1ccc(N2C(=O)C3C(C2=O)C2c4ccccc4C3C3CCCCN32)cc1 | tartarus_docking_6y2f |
COc1ccc2c(c1)C(=O)c1c-2c(OCCN2CCCCC2)nc2ccc(OC)cc12 | tartarus_docking_6y2f |
COc1ccc(C(CC(=O)c2ccc3c(c2)OCO3)c2c(O)c3ccccc3oc2=O)cc1OC | tartarus_docking_6y2f |
O=c1oc2ccccc2c(O)c1C(c1ccco1)c1c(O)c2ccccc2oc1=O | tartarus_docking_6y2f |
CCOc1nc(-c2ccccc2)cc2c(O)c(C(=O)NCCCO)[nH]c(=O)c12 | tartarus_docking_6y2f |
COc1ccc(N2C(C)=C(C#N)C34C(=O)N(c5ccccc5)C(=O)C3=C(O)C=CC24O)cc1 | tartarus_docking_6y2f |
COc1ccc(-c2nc(/C=C3\C(=O)Nc4ccccc43)c3ccccn23)cc1 | tartarus_docking_6y2f |
COc1ccc(CN2CCc3c(Sc4ccc(C(C)C)cc4)nc(N)nc3C2=O)c(OC)c1 | tartarus_docking_6y2f |
N#Cc1c(N2CCNCC2)[nH]n(C2=Nc3ccccc3Sc3ccccc32)c1=O | tartarus_docking_6y2f |
CCOC(=O)c1c(Nc2ccc(S(N)(=O)=O)cc2)nnc(-c2ccccc2)c1-c1ccccc1 | tartarus_docking_6y2f |
Cc1ccc(S(=O)(=O)N(CCCc2c(Cc3ccccc3)nc(N)[nH]c2=O)c2ccccc2)cc1 | tartarus_docking_6y2f |
COc1ccc(C/N=C2\Nc3ccncc3S(=O)(=O)N2c2cccc(OC(C)C)c2)cc1 | tartarus_docking_6y2f |
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