SMILES stringlengths 11 220 | Source stringclasses 16
values |
|---|---|
O=c1c2c([nH]c3c1c1[nH]c4c(c(=O)c1c1[nH]c5c(c(=O)c31)CCCC5)CCCC4)CCCC2 | tartarus_docking_6y2f |
O=S1(=O)c2ccccc2C(O)(c2ccccc2)c2cc3ccccc3n21 | tartarus_docking_6y2f |
CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1cccs1 | tartarus_docking_6y2f |
CC1(C)CC(=O)C(C(c2cccc([N+](=O)[O-])c2)C2C(=O)CC(C)(C)CC2=O)C(=O)C1 | tartarus_docking_6y2f |
O=C1NC(=O)C2(OC3c4ccccc4C=CN3C3=C2C(=O)CC3)C(=O)N1 | tartarus_docking_6y2f |
C1CN(c2nc(N3CCOCC3)c3[nH]c(N4CCOCC4)nc3n2)CCO1 | tartarus_docking_6y2f |
COc1ccc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2OC)cc1O | tartarus_docking_6y2f |
CC(=O)O[C@H]1C2c3c(ccc4c(=O)cc(-c5ccccc5)oc34)OC2OC1(C)C | tartarus_docking_6y2f |
CC1(C)C=Cc2c(ccc(C3COc4cc(O)ccc4C3=O)c2O)O1 | tartarus_docking_6y2f |
Cc1ccc(S(=O)(=O)N2CC3(O)CN(S(=O)(=O)c4ccc(C)cc4)CC(O)(C2)O3)cc1 | tartarus_docking_6y2f |
Cc1ccc(C23c4ccccc4C(c4ccccc42)C2C(=O)OC(=O)C23)cc1 | tartarus_docking_6y2f |
CC12CCC3C4CCC(=O)C(C(=O)c5ccccc5)C4=CCC3C1CCC2O | tartarus_docking_6y2f |
C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO | tartarus_docking_6y2f |
Cc1nc(-c2ccc(O)cc2)cc2c1c(=O)oc1ccccc12 | tartarus_docking_6y2f |
Cc1ccc(C2N=C(N)NC3=C2CCOc2c3ccc3ccccc23)cc1 | tartarus_docking_6y2f |
O=[N+]([O-])c1ccc(-c2nnc3c4ccccc4c(OCc4ccccc4)nn23)cc1 | tartarus_docking_6y2f |
COc1ccc(CNc2nc3cc(N)cc(N)c3nc2-c2ccccc2)cc1OC | tartarus_docking_6y2f |
O=C(O)CC1CCN(C(=O)c2ccccc2)C(Cc2c[nH]c3ccccc23)C1O | tartarus_docking_6y2f |
O=C(Nc1ccccc1)C1C2C=CC(C2)C1C(=O)Nc1ccccc1 | tartarus_docking_6y2f |
O=C(Nc1ccccc1)C1C2C=CC(CC2)C1C(=O)Nc1ccccc1 | tartarus_docking_6y2f |
CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2C(O)C(O)C(O)CO | tartarus_docking_6y2f |
Cc1ccc(S(=O)(=O)NNc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1 | tartarus_docking_6y2f |
Nc1ccc(S(=O)(=O)NNc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1 | tartarus_docking_6y2f |
O=[N+]([O-])c1ccc(N2N=NC3CC/C(=C\c4cccc([N+](=O)[O-])c4)C32N2CCOCC2)cc1 | tartarus_docking_6y2f |
O=S(=O)(/N=C1/c2ccccc2/C(=N/S(=O)(=O)c2ccccc2)C2CC=CCC12)c1ccccc1 | tartarus_docking_6y2f |
O=C(O)CC1NC(/C(=C/c2ccccc2O)NC(=O)c2ccccc2)OC1=O | tartarus_docking_6y2f |
CN1CCc2cc3c(cc2/C1=C1\OC(=O)c2c1ccc1c2OCO1)OCO3 | tartarus_docking_6y2f |
CCOC(=O)Nc1cc(NC(c2ccccc2)c2ccccc2)c2ncc(=O)[nH]c2n1 | tartarus_docking_6y2f |
Cn1c2cc(F)ccc2c(=O)c2c(O)cc3c(c21)C=CC(C)(C)O3 | tartarus_docking_6y2f |
O=C(N/C(=C\c1cc(Cl)ccc1Cl)c1nc2[nH]c(=S)[nH]c(=O)c2[nH]1)c1ccccc1 | tartarus_docking_6y2f |
Cc1cc2cc3c4c(nnc(NN)c4c2o1)-c1ccccc1CC3 | tartarus_docking_6y2f |
O=C1O[C@@H](c2ccc3c(c2)OCO3)C2C(=O)O[C@@H](c3ccc4c(c3)OCO4)C12 | tartarus_docking_6y2f |
CC(=O)Nc1ccccc1-c1nc2ccccc2nc1-c1ccccc1 | tartarus_docking_6y2f |
O=C(NCc1cccnc1)C1COc2cc(-c3cc(=O)c4ccccc4o3)ccc2O1 | tartarus_docking_6y2f |
O=C(NCc1ccncc1)C1COc2cc(-c3cc(=O)c4ccccc4o3)ccc2O1 | tartarus_docking_6y2f |
O=C1[C@H]2C(c3ccccc3)=NN(C(=O)c3ccccc3)[C@H]2C(=O)N1c1ccccc1 | tartarus_docking_6y2f |
CC1(C)OC(=O)C(=C2CC(c3ccccc3)c3ccccc32)C(=O)O1 | tartarus_docking_6y2f |
OCC(O)C(O)C(O)C1SC(c2ccccc2)=NN1c1ccccc1 | tartarus_docking_6y2f |
Cn1c(=O)nc2n(-c3ccc(Cl)c(C(F)(F)F)c3)c3ccccc3nc-2c1=O | tartarus_docking_6y2f |
CC(=O)N1CCC2(c3ccccc3N(C(C)=O)C2c2ccc(O)cc2)C1C(=O)O | tartarus_docking_6y2f |
COc1cc(C2c3cc4c(cc3[C@@H](Oc3ccc(F)cc3)C3COC(=O)[C@H]23)OCO4)cc(OC)c1O | tartarus_docking_6y2f |
O=C(Cc1nc(-c2ccccc2)cc(=O)n1-c1ccccc1Cl)c1ccncc1 | tartarus_docking_6y2f |
CN1c2ccccc2N(C)C23N(C)c4ccccc4N(C)C12N(C)c1ccccc1N3C | tartarus_docking_6y2f |
N#Cc1cccc(N2C(=O)C3C4C=CC(C3C2=O)C2C(=O)N(c3cccc(C#N)c3)C(=O)C42)c1 | tartarus_docking_6y2f |
OCC(O)C(O)C(O)c1nn(-c2ccc(F)cc2)c2nc3cc(Cl)c(Cl)cc3nc12 | tartarus_docking_6y2f |
CC(C)c1cc2c3c(c1O)OC(=O)C[C@@]3(C)C1[C@@H](OC(=O)C1(C)C)C2=O | tartarus_docking_6y2f |
O=C(NCCO)c1c(CNC2CCCCC2)n([O-])c2ccccc2[n+]1=O | tartarus_docking_6y2f |
Cc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)c3ccc(C)cc3)c3c2no[n+]3[O-])cc1 | tartarus_docking_6y2f |
c1nc(N2CCCCC2)nc2nc(N3CCCCC3)nc(N3CCCC3)c12 | tartarus_docking_6y2f |
N#CC1N(C(=O)Oc2ccccc2)c2ccccc2N1C(=O)Oc1ccccc1 | tartarus_docking_6y2f |
CC12c3ccccc3CCN1C(c1ccccc1)=NN2c1ccccc1 | tartarus_docking_6y2f |
Nc1nnc2nc(CC(=O)c3ccccc3)c(CC(=O)c3ccccc3)nn12 | tartarus_docking_6y2f |
O=C1CS(=O)(=O)C(c2ccccn2)N1CCN1C(=O)CS(=O)(=O)C1c1ccccn1 | tartarus_docking_6y2f |
O=c1oc2c3ccc4cnccc4c3[nH]c2c2ccccc12 | tartarus_docking_6y2f |
Nc1ccc([As](c2ccc(N)cc2)c2ccc(N)cc2)cc1 | tartarus_docking_6y2f |
O=C1NCN(c2ccccc2)C12CCN(Cc1nc3cc([N+](=O)[O-])ccc3n1-c1ccccc1)CC2 | tartarus_docking_6y2f |
CCc1nc(NS(=O)(=O)c2ccc(N)cc2)nc(-c2ccccc2)c1-c1ccccc1O | tartarus_docking_6y2f |
COc1cc(OC2OC(C)C(O)C(O)C2O)cc2oc(-c3ccc(O)cc3)c(CC=C(C)C)c(=O)c12 | tartarus_docking_6y2f |
O=C(O)[C@H]1CCCN1Cc1cc2cc3c(cc2c2cc(O)ccc12)OCO3 | tartarus_docking_6y2f |
O=C(O)[C@H]1CCCCN1Cc1cc2cc3c(cc2c2cc(O)ccc12)OCO3 | tartarus_docking_6y2f |
CS(=O)(=O)OCCn1c2c(c3c(O)cccc31)C(=O)c1ccccc1-2 | tartarus_docking_6y2f |
COc1ccc(-c2c3c(nc4ncn5nc(-c6ccncc6)nc5c24)CCCC3)cc1 | tartarus_docking_6y2f |
Cc1ccccc1-n1c(/C=C\c2ccccn2)nc2ccccc2c1=O | tartarus_docking_6y2f |
COc1ccc(-c2nc3sccn3c2/C=C2\C(=O)Nc3ccccc32)cc1O | tartarus_docking_6y2f |
CC(N)c1nnc2n(Cc3ccccc3)c(=O)c3c4c(sc3n12)CCCC4 | tartarus_docking_6y2f |
CC(=O)OC1Oc2ccccc2-c2oc(=O)c(-c3ccc([N+](=O)[O-])cc3)cc21 | tartarus_docking_6y2f |
C1=NN(c2ccccc2)C2C3N(C=NN3c3ccccc3)c3ccccc3N12 | tartarus_docking_6y2f |
COc1cc(/C=C/C(=O)c2cccc(-n3cc(-c4ccccc4)[nH]c3=O)c2)ccc1O | tartarus_docking_6y2f |
CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N3CCCC[C@H]3CCO)nc12 | tartarus_docking_6y2f |
COc1cc([C@H]2c3cc4c(cc3CC3COC(=O)[C@@H]32)OCO4)cc(Br)c1O | tartarus_docking_6y2f |
O=c1oc2ccccc2c(O)c1C(c1ccccc1)c1c(O)c2ccccc2oc1=O | tartarus_docking_6y2f |
Cn1c(=O)c(C(c2ccc([N+](=O)[O-])cc2)c2c(O)c3ccccc3n(C)c2=O)cc2ccccc21 | tartarus_docking_6y2f |
CCOc1nc(-c2ccccc2)cc2c(O)c(C(=O)NC(C)C)[nH]c(=O)c12 | tartarus_docking_6y2f |
O=C(Nc1cc(Cl)cc(Cl)c1)C(Cc1cccc[n+]1[O-])c1ccccc1 | tartarus_docking_6y2f |
COc1ccc(Cn2cc3c(c2-c2ccc(O)cc2)CCc2cnoc2-3)cc1 | tartarus_docking_6y2f |
COc1ccc(C2=Nc3c(nc(SC)[nH]c3=O)NC(c3ccccc3)C2)cc1 | tartarus_docking_6y2f |
O=C1NC2=NN=C(c3ccc(Br)cc3)CN2NC12c1ccccc1-c1ccccc12 | tartarus_docking_6y2f |
O=C1NC(=N\c2ccccc2)/C(=N\c2ccccc2)N1c1ccccc1 | tartarus_docking_6y2f |
CC(C)Oc1cccc(N2/C(=N/CCc3c[nH]c4ccccc34)Nc3ccncc3S2(=O)=O)c1 | tartarus_docking_6y2f |
COc1ccc(C/N=C2\Nc3ccncc3S(=O)(=O)N2c2ccccc2)cc1 | tartarus_docking_6y2f |
COc1ccc(CC/N=C2\Nc3ccncc3S(=O)(=O)N2c2cccc(OC(C)C)c2)cc1 | tartarus_docking_6y2f |
S=c1[nH]c(=S)c2c(Cc3nn4c(COc5ccc(Cl)cc5)nnc4s3)[nH]nc2[nH]1 | tartarus_docking_6y2f |
O=c1[nH]nc(-c2ccc(Cl)cc2)c2[nH]c3c(c12)Cc1ccccc1-3 | tartarus_docking_6y2f |
Cc1ccc(-c2n[nH]c(=O)c3c4c([nH]c23)-c2ccccc2C4)cc1 | tartarus_docking_6y2f |
O=C1N/C(=N\C2CCCCC2)C2(CCN(CC3COc4ccccc4O3)CC2)N1c1ccccc1 | tartarus_docking_6y2f |
Cc1ccc(-c2nc(N)[nH]c(=O)c2CCCN(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 | tartarus_docking_6y2f |
c1ccc2cc(-c3nnnn3-c3ccc4ccccc4c3)ccc2c1 | tartarus_docking_6y2f |
Cc1ccc(S(=O)(=O)OCC2OC(c3ccccc3)OC3C2OC2OC(C)(C)OC23)cc1 | tartarus_docking_6y2f |
CC(C)c1ccc(C2C3=C(N=C4SCC(=O)N42)C(=O)c2ccccc23)cc1 | tartarus_docking_6y2f |
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cccc4cc5ccccc5nc34)cc2)n1 | tartarus_docking_6y2f |
CSc1cnc2ccccc2c1Sc1c[nH]c2ccccc2c1=O | tartarus_docking_6y2f |
O=C1c2ccccc2N2OC3(N4CCCC4)CCCC3C12c1ccccc1 | tartarus_docking_6y2f |
O=S(=O)(NC(Cc1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1)c1ccccc1 | tartarus_docking_6y2f |
O=c1c2c(o/c(=N\c3ccccc3)n1-c1ccccc1)CC1(CCCCC1)C2 | tartarus_docking_6y2f |
CC(C)=CCc1cc(C2COc3cc4c(c(O)c3C2=O)C=CC(C)(C)O4)c(O)cc1O | tartarus_docking_6y2f |
COC1C(c2c(N(C)c3ccccc3)oc3ccccc3c2=O)OC2OC(C)(C)OC21 | tartarus_docking_6y2f |
COc1ccc2cc3n(/c(=N\c4ccccc4)c2c1OC)CCc1cc2c(cc1-3)OCO2 | tartarus_docking_6y2f |
CC(=O)C1CCC2C3CC=C4CC(n5ccc(=O)[nH]c5=O)CCC4(C)C3CCC12C | tartarus_docking_6y2f |
CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2(O)C(=O)Cn1c(=O)cc[nH]c1=O | tartarus_docking_6y2f |
CN(C(=O)N(C(=O)Nc1ccccc1)c1ccccc1)c1ccccc1 | tartarus_docking_6y2f |
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