SMILES stringlengths 11 220 | Source stringclasses 16
values |
|---|---|
Nc1nc2c(c(=O)[nH]1)C(c1ccc(Cl)cc1)C=C(c1ccccc1)N2 | tartarus_docking_6y2f |
O=C(/C(=C(/O)c1ccccc1)c1nc2ccccc2oc1=O)c1ccccc1 | tartarus_docking_6y2f |
NC1=NC(Cn2nc(-c3ccccc3)c3ccccc3c2=O)=NNC(=O)N1 | tartarus_docking_6y2f |
COc1ccc(-c2nc3c(nc2-c2ccc(OC)cc2)C(N)=NS(=O)(=O)N3)cc1 | tartarus_docking_6y2f |
Nc1nc2nc(-c3ccccc3)c(-c3ccccc3)nc2c(=O)[nH]1 | tartarus_docking_6y2f |
CC1SC2=NC3=C(c4ccccc4C3=O)C(c3ccc(F)cc3)N2C1=O | tartarus_docking_6y2f |
COc1cc(C2c3cc(O)c(OC)cc3C[C@@H]3C(=O)OCC23)ccc1O | tartarus_docking_6y2f |
O=C(c1ccccc1)[C@H]1Nc2ccc(Cl)cc2[C@H]2c3ccccc3O[C@H]21 | tartarus_docking_6y2f |
COC1(C)CC2N(C(=O)c3ccccc3)N=C(c3ccccc3)CC2(C)O1 | tartarus_docking_6y2f |
O=C(Nc1cc(Cl)ccc1Cl)C(=O)C(c1cnc2ccccc2n1)[N+](=O)[O-] | tartarus_docking_6y2f |
COc1cc(C2c3cc4c(cc3[C@@H](OCCN(C)C)C3COC(=O)[C@H]23)OCO4)cc(OC)c1O | tartarus_docking_6y2f |
Cc1ccc2c(c1)C1C(CO2)C(c2ccccc2)=NN1c1ccccc1 | tartarus_docking_6y2f |
COc1ccc2c(c1)C1C(CO2)C(c2ccccc2)=NN1c1ccccc1 | tartarus_docking_6y2f |
COc1cc([C@@H]2Oc3cc4oc(-c5ccccc5)cc(=O)c4c(O)c3O[C@H]2OC)ccc1O | tartarus_docking_6y2f |
COc1ccc([C@H]2CC3C(=O)N(c4ccc(OC)cc4)C(=O)C3c3[nH]c4ccccc4c32)cc1 | tartarus_docking_6y2f |
NC1=NC2=c3ccccc3=C(c3cnccn3)C2(c2cnccn2)c2ccccc21 | tartarus_docking_6y2f |
COc1cc(C2c3cc4c(cc3[C@@H](NCCN(C)C)C3COC(=O)[C@H]23)OCO4)cc(OC)c1O | tartarus_docking_6y2f |
O=C1c2ccccc2N2OC3(N4CCOCC4)CCCC3C12c1ccccc1 | tartarus_docking_6y2f |
C[C@]12CCC(=O)C=C1CC[C@@H]1C2CC[C@]2(C)c3nn(-c4ccc(F)cc4)nc3CC12 | tartarus_docking_6y2f |
O=C(CNc1cccc([N+](=O)[O-])c1)Nn1c(-c2ccccc2)nc2ccccc2c1=O | tartarus_docking_6y2f |
CN1C(=O)Cn2c(nn(Cc3ccccc3)c(=O)c2=O)-c2cc(Cl)ccc21 | tartarus_docking_6y2f |
COc1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(O)CC(=O)N1CCOCC1 | tartarus_docking_6y2f |
CC(C)(C)c1cc(CO)c(Sc2c(CO)cc(C(C)(C)C)cc2CO)c(CO)c1 | tartarus_docking_6y2f |
O=C1OC(=O)C2C1C(c1ccc(Cl)cc1)N1C3C(=O)OC(=O)C3C(c3ccc(Cl)cc3)N21 | tartarus_docking_6y2f |
CC12CCC(=O)CC1CCC1C2CCC2(C)C(c3ccc(=O)oc3)CCC12O | tartarus_docking_6y2f |
O=C1c2ccccc2-c2c1c1ccccc1n2S(=O)(=O)c1ccccc1 | tartarus_docking_6y2f |
Nc1nc(N)c2nc(-c3ccccc3Cl)c(-c3ccccc3Cl)nc2n1 | tartarus_docking_6y2f |
O=c1c2cc3c(cc2c2cc([N+](=O)[O-])cc4c2n1CC4)OCO3 | tartarus_docking_6y2f |
COc1ccc2c(c1OC)C(Cc1ccccc1)N1CCc3cc4c(cc3C1C2)OCO4 | tartarus_docking_6y2f |
CC(=O)C1CCC2C3CC=C4CC(n5cc(C)c(=O)[nH]c5=O)CCC4(C)C3CCC12C | tartarus_docking_6y2f |
COC12CC(=O)C(C(C)=O)=C(O)C1(C)c1c(OC(C)=O)c(C)c(O)c(C(C)=O)c1O2 | tartarus_docking_6y2f |
NC(=O)c1c(N)nn2c(-c3ccccc3)cc(-c3ccccc3)cc12 | tartarus_docking_6y2f |
CC1(C)CC(=O)C2C(C1)OC1CC(C)(C)CC(=O)C1C2c1ccc2c(c1)OCO2 | tartarus_docking_6y2f |
O=C(O)c1cnc2cc(C(F)(F)F)ccc2c1Nc1ccc2c(c1)OCO2 | tartarus_docking_6y2f |
CC1=NN(c2ccccc2)C(=O)C1C1c2ccccc2S(=O)(=O)c2ccccc21 | tartarus_docking_6y2f |
COc1cc2c3c(c1OC)-c1[nH]c4ccccc4c1C1CCCN(CC2)C31 | tartarus_docking_6y2f |
COc1cc(NS(=O)(=O)c2ccccc2)c2nc3ccc(Cl)cc3nc2c1 | tartarus_docking_6y2f |
O=S1(=O)c2ccccc2N(c2ccccc2)c2nnc(-c3ccccc3)n21 | tartarus_docking_6y2f |
COc1cc(C2c3cc4c(cc3OC(C)(O)C2C(C)=O)OCO4)cc(OC)c1O | tartarus_docking_6y2f |
O=C1OC(C2OC(=O)C(=O)C2C2CCCCCCC2=O)C(C2CCCCCCC2=O)C1=O | tartarus_docking_6y2f |
O=C(c1ccccc1C(=O)N1C(=O)c2ccccc2C1=O)N1C(=O)c2ccccc2C1=O | tartarus_docking_6y2f |
O=C1C(c2ccccc2)=c2c(c3ccccc3c3ccccc23)=C1c1ccccc1 | tartarus_docking_6y2f |
COc1ccc(-c2c3c(cc4cc5c(cc24)OCO5)C(=O)OC3)cc1OC | tartarus_docking_6y2f |
CC(=O)Oc1ccccc1C(=O)C1c2cccc(O)c2C(=O)c2c(O)cccc21 | tartarus_docking_6y2f |
CC1Cc2ccccc2C2=C3CC=CCC3C3C(=O)OC(=O)C3C21 | tartarus_docking_6y2f |
CCOC12c3c4cccc3C(=O)c3cccc(c31)C(=O)c1cccc(c12)C4=O | tartarus_docking_6y2f |
O=C1OC(=C2c3ccccc3-c3ccccc32)c2ccccc21 | tartarus_docking_6y2f |
O=C(c1ccc(S(=O)(=O)c2ccccc2)cc1)c1ccc(S(=O)(=O)c2ccccc2)cc1 | tartarus_docking_6y2f |
Cc1cccc2c1Oc1ccccc1C2N1C(=O)c2ccccc2C1=O | tartarus_docking_6y2f |
O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2cccc3cccc1c23 | tartarus_docking_6y2f |
COc1cc(C2c3cc4c(cc3C(O)[C@H]3COC(=O)C23)OCO4)cc(OC)c1O | tartarus_docking_6y2f |
COc1cc(C2c3cc4c(cc3C(O)[C@H]3COC(=O)[C@@H]23)OCO4)cc(OC)c1O | tartarus_docking_6y2f |
CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)CC4)OC(C)[C@H](C)[C@@H]3O | tartarus_docking_6y2f |
COc1cc2c(c3c1c(=O)c1ccccc1n3C)C=CC1(CCCCC1)O2 | tartarus_docking_6y2f |
c1ccc(CN2CCC(Nc3ccccc3)(c3nnnn3Cc3ccccc3)CC2)cc1 | tartarus_docking_6y2f |
COc1cc(C2C3=C(COC3=O)OC(C)(C)Oc3cc4c(cc32)OCO4)cc(OC)c1OC | tartarus_docking_6y2f |
CN1CCC(OC(=O)C(O)(c2ccccc2)c2cccc3c2OC(C)(C)C3)CC1 | tartarus_docking_6y2f |
O=C1c2ccccc2NC(=O)C2C1C(c1ccccc1)CC2(O)c1ccccc1 | tartarus_docking_6y2f |
COc1cc(C2C3=C(COC3=O)Oc3cc4c(cc32)OCO4)cc(OC)c1OC(C)=O | tartarus_docking_6y2f |
COc1ccc(C2C3=C(COC3=O)OC(C)(C)Oc3cc4c(cc32)OCO4)cc1 | tartarus_docking_6y2f |
NC1=Nc2cc(C(F)(F)F)ccc2Sc2nc3ccccc3n21 | tartarus_docking_6y2f |
Cc1cc(C23OC4COC(C)(C)OC4C2OC(C)(C)O3)nc2ccccc12 | tartarus_docking_6y2f |
O=S(=O)(c1ccccc1)C(c1ccc2ccccc2n1)S(=O)(=O)c1ccccc1 | tartarus_docking_6y2f |
COC(=O)C1(Cc2ccc3c(c2)CCC3)Cc2ccc3c(c2C1)CCC3 | tartarus_docking_6y2f |
Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3ccc4[nH]c5ccccc5c(=O)c4c3)cc2)c1C | tartarus_docking_6y2f |
Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)Cc3ccccc3C2)cc1 | tartarus_docking_6y2f |
COc1c(OC)c(O)c2c(=O)c(OC)c(-c3ccc4c(c3)OCO4)oc2c1O | tartarus_docking_6y2f |
O=C(Nc1nn(-c2ccc(F)cc2F)nc1-c1ccccc1)c1ccccc1 | tartarus_docking_6y2f |
NC(=O)c1cc(S(=O)(=O)Nc2nc3ccccc3o2)c(SCc2ccccc2)cc1Cl | tartarus_docking_6y2f |
O=C(Nc1ccccc1)c1cc(-c2ccncc2)nc2ccccc12 | tartarus_docking_6y2f |
COc1ccc2c(CN3CCC(CO)CC3)cc3cc4c(cc3c2c1)OCO4 | tartarus_docking_6y2f |
COc1ccc2c(c1)c(/C(O)=C1\COC(=O)C1=O)cn2Cc1ccc(F)cc1 | tartarus_docking_6y2f |
O=C(Nc1ccccc1)c1cc(-c2cccnc2)nc2ccccc12 | tartarus_docking_6y2f |
O=C(Nc1ccccc1)c1cc(-c2ccccn2)nc2ccccc12 | tartarus_docking_6y2f |
O=C(c1cccs1)c1c(C(F)(F)F)n([O-])c2ccc(C(F)(F)F)cc2[n+]1=O | tartarus_docking_6y2f |
O=C(c1ccco1)c1c(C(F)(F)F)n([O-])c2ccc(C(F)(F)F)cc2[n+]1=O | tartarus_docking_6y2f |
Cc1cc2c(cc1Cl)S/C(=C/C(=O)O)C(Nc1ccc(Cl)cc1)=NS2(=O)=O | tartarus_docking_6y2f |
COc1ccc(OC)c(/C=C2\CN(c3ccccc3)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)c1 | tartarus_docking_6y2f |
CN1CCN(C(=O)c2c(NC(=O)NS(=O)(=O)c3ccccc3)sc3c2CCCCC3)CC1 | tartarus_docking_6y2f |
O=C1c2ccccc2-c2c1c1c(O)cccc1n2Cc1ccccn1 | tartarus_docking_6y2f |
O=c1c2ccccc2nc(-c2ccccc2)n1Cc1nnc(/N=C/c2ccc(F)cc2)s1 | tartarus_docking_6y2f |
CC1Cc2nnnn2-c2ccccc2N1C(=O)Nc1ccccc1 | tartarus_docking_6y2f |
CC1CN(C(=O)Nc2ccccc2)c2ccccc2-n2nnnc21 | tartarus_docking_6y2f |
COc1ccccc1/C=C1\CN(c2ccccc2)N(c2c(C)n(C)n(-c3ccccc3)c2=O)C1=O | tartarus_docking_6y2f |
CCN1C(=O)c2cc(OC)c(OC)cc2C(=O)C12OC(=O)c1cc3c(cc12)OCO3 | tartarus_docking_6y2f |
Cc1cn([C@H]2C[C@@H]3[C@@H](COC(CCC[Se]c4ccccc4)N3O)O2)c(=O)[nH]c1=O | tartarus_docking_6y2f |
Cc1nc2ccccc2n1Cc1nnc2n1N=C(c1ccccc1)CS2 | tartarus_docking_6y2f |
O=[N+]([O-])c1ccc(-c2nnc3c(-c4ccccc4)nc4ccccc4n23)cc1 | tartarus_docking_6y2f |
Cc1ccc(C2=NN=C3C(c4ccccc4)=Nc4ccccc4N3C2)cc1 | tartarus_docking_6y2f |
CCOC(=O)Cn1nnc2ccc(Nc3nc4ccccc4nc3-c3ccccc3)cc21 | tartarus_docking_6y2f |
O=C1Cc2c([nH]c3ccc(C(=O)O)cc23)-c2ccccc2N1 | tartarus_docking_6y2f |
Cc1ccc(NCc2nnc3c(-c4ccccc4)nc4ccccc4n23)cc1 | tartarus_docking_6y2f |
COc1cc(C2N(c3c(C)n(C)n(-c4ccccc4)c3=O)C(=O)CS2(=O)=O)ccc1O | tartarus_docking_6y2f |
CN(C)S(=O)(=O)c1ccc2[nH]c(O)c(C3=Nc4ccccc4C3=O)c2c1 | tartarus_docking_6y2f |
N#CC1=C(N)OC2=C(CCCc3ccc([N+](=O)[O-])cc32)C1c1ccccc1 | tartarus_docking_6y2f |
O=C(Nc1ccc2ncccc2c1)c1cc2c(cc1Cl)Sc1nccn1S2(=O)=O | tartarus_docking_6y2f |
O=C1CC(c2ccc(O)cc2)C2(C(=O)NC(=O)NC2=O)C(c2ccc(O)cc2)C1 | tartarus_docking_6y2f |
OC1(c2ccc3ccccc3c2)c2ccc3ccccc3c2C2=NCCN21 | tartarus_docking_6y2f |
COC(=O)c1c(O)ccc2c1c1c(n2Cc2cc(OC)cc(OC)c2)C(=O)c2ccccc2C1 | tartarus_docking_6y2f |
COC(=O)c1c(O)ccc2c1c1c(n2Cc2ccccn2)C(=O)c2ccccc2C1 | tartarus_docking_6y2f |
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