SMILES stringlengths 11 220 | Source stringclasses 16
values |
|---|---|
Cc1ccc(N2C(=O)C(O)=C(C(=O)C(C)(C)C)C2c2ccc([N+](=O)[O-])cc2)cc1 | tartarus_docking_6y2f |
c1ccc(CNc2nc(NCc3ccccc3)c3nc4ccccc4nc3n2)cc1 | tartarus_docking_6y2f |
c1ccc(-c2nnn3c2NC2=C(CCCC2)C3c2ccccc2)cc1 | tartarus_docking_6y2f |
COc1ccc(C2C3CN(C4CCCCC4)C(=O)C34OC(=O)C(=O)N4N2C)cc1 | tartarus_docking_6y2f |
CCOC12c3c4cccc3Oc3cccc(c31)S(=O)(=O)c1cccc(c12)O4 | tartarus_docking_6y2f |
Cc1ccc(-c2nnc(-c3ccccc3)n2-c2cc(C(=O)O)ccc2C)cc1 | tartarus_docking_6y2f |
COC(=O)c1cc(=O)c2c(=O)n(Cc3ccccc3)c(=O)n(Cc3ccccc3)c2[nH]1 | tartarus_docking_6y2f |
CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1(O)Cc1nccc2ccccc12 | tartarus_docking_6y2f |
O=C1NC2COC3COc4ccccc4OC3C2N1Cc1ccccc1 | tartarus_docking_6y2f |
CC(C)C[C@@H](NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)N1CCOCC1)B(O)O | tartarus_docking_6y2f |
COc1ccc(C2C3COc4ccccc4C3=NN2c2ccccc2)cc1 | tartarus_docking_6y2f |
Cc1ccc(S(=O)(=O)N2CCN3C(=O)c4ccccc4C32c2ccc(F)cc2)cc1 | tartarus_docking_6y2f |
CC(=O)NCC1OC2COC(c3ccccc3)OC2C2N=C(c3ccccc3)OC12 | tartarus_docking_6y2f |
O=S(=O)(Nc1nc2ccccc2nc1N1CCCCCC1)c1ccccc1 | tartarus_docking_6y2f |
O=c1c2ccc(Cl)cc2oc2c(CNc3ccc(S(=O)(=O)Nc4ncccn4)cc3)cccc12 | tartarus_docking_6y2f |
COc1cc(OC)cc(-n2c(N)c(-c3nc4ccccc4n3C)c3ccc([N+](=O)[O-])cc3c2=O)c1 | tartarus_docking_6y2f |
N#CCN1C(=O)C(Cc2ccc(O)cc2)N=C(c2cccc(O)c2)c2ccccc21 | tartarus_docking_6y2f |
COc1cccc(-c2c(C#N)c(N)nc3c2CCS(=O)(=O)c2ccc(C)cc2-3)c1 | tartarus_docking_6y2f |
Cc1cc2c(c(/C=N/Cc3ccccc3)c1)OC1(C=C2)Oc2ccccc2C(=O)N1C | tartarus_docking_6y2f |
COc1cc(C2c3cc4c(cc3C(=O)C3CCC(=O)N32)OCO4)cc(OC)c1O | tartarus_docking_6y2f |
N#Cc1c(N)c2c(c(-c3ccccc3)c1-c1ccccc1)C(=O)N(NC(=O)c1ccccc1)C2=O | tartarus_docking_6y2f |
Cc1cc(Cl)ccc1/N=C1/NC(=O)C(CC(=O)Nc2cccc(C)c2C)S1 | tartarus_docking_6y2f |
O=c1[nH]c(-c2ccccc2)nc2c1sc1nc3ccccc3n12 | tartarus_docking_6y2f |
Cc1nc(N)[nH]c(=O)c1CCCN(c1ccccc1)S(=O)(=O)c1ccc(N)cc1 | tartarus_docking_6y2f |
CC(=O)Nc1nc(C)c(CCCN(c2ccccc2)S(=O)(=O)c2ccc(N)cc2)c(=O)[nH]1 | tartarus_docking_6y2f |
Oc1c2c(c(O)c3ccccc13)=N[C@@H](c1ccccc1)[C@H](c1ccccc1)N=2 | tartarus_docking_6y2f |
CC1(C)OC2C(COC(=O)Nc3cccc(Cl)c3)OC(n3cnc4c(=O)[nH]cnc43)C2O1 | tartarus_docking_6y2f |
COc1ccc(C2Nc3nc(SC)[nH]c(=O)c3N=C3c4ccccc4C(=O)C32)cc1 | tartarus_docking_6y2f |
COc1ccc(C2c3c(c4ccccc4n(-c4ccccc4)c3=O)Nc3ncnn32)cc1 | tartarus_docking_6y2f |
CCCc1cc(=O)n2c(C(=O)Nc3ccc(F)cc3)c(C(=O)Nc3ccc(F)cc3)sc2n1 | tartarus_docking_6y2f |
Cc1c(C2=CCCCC2)c2ccccn2c1C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1 | tartarus_docking_6y2f |
COC(=O)C(C/C(=C/NC(=O)c1ccccc1)NC(=O)c1ccccc1)NC(=O)c1ccccc1 | tartarus_docking_6y2f |
Cc1cccc(-n2c(=S)[nH]c3c(sc(=O)n3-c3ccccc3C)c2=O)c1 | tartarus_docking_6y2f |
COc1ccc2c(c1)CCC1C2CCC2(C)C(=O)C(n3cnc4c(=S)nc[nH]c43)CC12 | tartarus_docking_6y2f |
CC(C)(O)C1CCC2C3CCC4CC(O)CCC4(C)C3C(=O)CC21C | tartarus_docking_6y2f |
CC(=O)NC(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O | tartarus_docking_6y2f |
CC1(C)OC2OC(COC(=O)c3ccccc3)C(N3C(=O)c4ccccc4C3=O)C2O1 | tartarus_docking_6y2f |
COC(=O)c1cc(C(=O)c2ccccc2)cc2c1c(=O)[nH]c1ccccc12 | tartarus_docking_6y2f |
CC1(C)OC2OC(COC(=O)c3ccc([N+](=O)[O-])cc3)C(NC(=O)C(F)(F)F)C2O1 | tartarus_docking_6y2f |
CC(C)c1cc2c(cc1S(=O)(=O)O)[C@@]1(C)CCC[C@@](C)(C(=O)O)C1CC2 | tartarus_docking_6y2f |
CN1C(=O)c2c(ccc3c2OCO3)C2C(O)Cc3cc4c(cc3C21)OCO4 | tartarus_docking_6y2f |
O=C(O)c1ccc(NC(Nc2ccc(C(=O)O)cc2)C(=O)c2ccccc2)cc1 | tartarus_docking_6y2f |
O=c1c(F)cn(Cc2ccc([N+](=O)[O-])cc2)c(=O)n1Cc1ccc([N+](=O)[O-])cc1 | tartarus_docking_6y2f |
CCOC(=O)Nc1cc2c(nnn2C(c2ccccc2)c2ccccc2)c(N)n1 | tartarus_docking_6y2f |
O=C(O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)cc1 | tartarus_docking_6y2f |
O=C(O)C1CCCCC1c1c2ccc(=O)cc-2oc2cc(O)ccc12 | tartarus_docking_6y2f |
O=C(O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1 | tartarus_docking_6y2f |
O=C1C(c2c(O)[nH]c3ccc(S(=O)(=O)O)cc23)=Nc2ccccc21 | tartarus_docking_6y2f |
CN1CCc2cc3c(cc2[C@H]1[C@@H]1OC(=O)c2c1ccc1c2OCO1)OCO3 | tartarus_docking_6y2f |
CCO[C@@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(O)c(OC)c2)[C@H]2C(=O)OC[C@@H]21)OCO3 | tartarus_docking_6y2f |
C=C(C)C1Cc2c(cc(O)c3c(=O)c4c(oc23)C(O)Oc2cc(OC)c(OC)cc2-4)O1 | tartarus_docking_6y2f |
Nc1[nH]c(=S)nc2nc3c(c(-c4ccccc4)c12)CCCC3 | tartarus_docking_6y2f |
COc1cc(O)c2c(=O)c(OC)c(-c3ccc4c(c3)OCO4)oc2c1 | tartarus_docking_6y2f |
O=C1/C(=C\c2ccc([N+](=O)[O-])cc2)N(S(=O)(=O)c2ccccc2)c2ncccc21 | tartarus_docking_6y2f |
Cc1c2c(c(C)n1-c1ccccc1)C(=O)N(/C=C/CN1CCN(c3ccccc3)CC1)C2=O | tartarus_docking_6y2f |
COc1ccc2c(c1)N(S(=O)(=O)c1ccc(C)cc1)C/C(=C\N1CCN(C)CC1)C2=O | tartarus_docking_6y2f |
CC1(C)OCC(C2OC(On3nnc4ccc(Cl)cc43)C3OC(C)(C)OC23)O1 | tartarus_docking_6y2f |
Nc1[nH]cc(Oc2ccsn2)c1N | tartarus_tadf |
O=C(O)c1cscc1-n1cccc1 | tartarus_tadf |
O=c1ncoc(=Nc2ccoc2)[nH]1 | tartarus_tadf |
Nc1c[nH]c(Oc2csc(=O)s2)c1 | tartarus_tadf |
O=c1occ(Nc2ncc[nH]2)s1 | tartarus_tadf |
Nc1ccc2oc3sc(=O)oc3n12 | tartarus_tadf |
O=Cc1csnc1-n1ccnc1 | tartarus_tadf |
Nc1ccc(Oc2ncc(O)s2)o1 | tartarus_tadf |
Nc1c[nH]c(-n2cc(N)sc2=O)c1 | tartarus_tadf |
Oc1[nH]cc2oc3ncc(O)n3c12 | tartarus_tadf |
Oc1[nH]c2nc3cocc3n2c1O | tartarus_tadf |
C=Cc1cc2n(c1)sc1ncnn12 | tartarus_tadf |
Nc1ccc(Oc2csc(O)c2)[nH]1 | tartarus_tadf |
Nc1cc(-n2cc(O)sc2=O)c[nH]1 | tartarus_tadf |
C=C(c1cncs1)n1nccc1N | tartarus_tadf |
Nc1c(Oc2ccsn2)c[nH]c1O | tartarus_tadf |
Nc1c[nH]c(O)c1-n1ccsc1=O | tartarus_tadf |
Nc1c[nH]cc1Oc1ccsn1 | tartarus_tadf |
C=COc1[nH]cc2[nH]c(O)c(O)c12 | tartarus_tadf |
C=CC(=O)Oc1nc(=O)cn[nH]1 | tartarus_tadf |
Nc1cn(-c2cc[nH]c2O)c(=O)s1 | tartarus_tadf |
Nc1ccn2c1oc1sc(=O)oc12 | tartarus_tadf |
Nc1ccn2c1[nH]c1sc(=O)[nH]c12 | tartarus_tadf |
Nc1ccn(-c2sc(=O)[nH]c2O)c1 | tartarus_tadf |
Nc1ccc(N)c2sc(=O)sc12 | tartarus_tadf |
C=Cc1cscc1-n1cncc1N | tartarus_tadf |
Nc1sccc1-n1c(O)cnc1N | tartarus_tadf |
Nc1nc(O)c(-c2cc[nH]c2O)[nH]1 | tartarus_tadf |
C=COc1ccn2[nH]c(O)c(O)c12 | tartarus_tadf |
Nc1c[nH]c(=O)n1-c1ccsc1O | tartarus_tadf |
Nc1nc2[nH]cc(C=CO)c2s1 | tartarus_tadf |
Nc1c(O)nc2c3[nH]ccc3sn12 | tartarus_tadf |
Nc1cc2cc(O)sc2c(O)c1O | tartarus_tadf |
O=c1sc(O)cn1-c1ccc[nH]1 | tartarus_tadf |
Nc1cn(-c2[nH]ccc2O)c(=O)s1 | tartarus_tadf |
Nc1cc2c([nH]1)oc1sc(=O)sc12 | tartarus_tadf |
O=C(O)c1csnc1-n1ccnc1 | tartarus_tadf |
Nc1csc2c1nc1sc(O)cn12 | tartarus_tadf |
Nc1c[nH]c(Oc2cc(N)sn2)c1 | tartarus_tadf |
Nc1cc(=O)c(-c2ncsn2)c[nH]1 | tartarus_tadf |
Oc1ccc(O)n1-c1cn[nH]c1 | tartarus_tadf |
O=c1occ(Nc2ccc[nH]2)s1 | tartarus_tadf |
Nc1snc2oc3ccc(N)n3c12 | tartarus_tadf |
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