SMILES stringlengths 11 220 | Source stringclasses 16
values |
|---|---|
CCC(=O)c1ccc2c(c1)CCc1ccccc1-2 | tartarus_docking_4lde |
O=C1C=C(c2ccccc2)OC1(Nc1ccccc1)c1ccccc1 | tartarus_docking_4lde |
O=C1OCc2c(-c3ccccc3)cc3ccccc3c21 | tartarus_docking_4lde |
CCOC(=O)c1c[nH]c2ccc(-c3ccccc3)cc2c1=O | tartarus_docking_4lde |
COc1ccc2c3c(ccc2c1)C1C(=O)OC(=O)C1CC3 | tartarus_docking_4lde |
Cc1ccc(S(=O)(=O)Oc2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)cc1 | tartarus_docking_4lde |
CC(C)C1OC(c2ccc3c(c2)OCO3)OCC1(C)C | tartarus_docking_4lde |
Cc1ccc(S(=O)(=O)CC2COC(CS(=O)(=O)c3ccc(C)cc3)CO2)cc1 | tartarus_docking_4lde |
O=C(Nc1ccccc1C(=O)O)c1ccc(Cl)cc1Cl | tartarus_docking_4lde |
O=C1Nc2ccccc2C1Cc1ccccc1 | tartarus_docking_4lde |
CC(C)(N)COB(c1ccccc1)c1ccccc1 | tartarus_docking_4lde |
O=c1oc(-c2ccccc2[N+](=O)[O-])nc2ccccc12 | tartarus_docking_4lde |
COc1ccc2cc(C3=C(C)CCC3)ccc2c1 | tartarus_docking_4lde |
Cc1ccc(CC(c2ccccc2)C(CC(=O)O)C(=O)O)cc1 | tartarus_docking_4lde |
Cc1ccc(O)c(C(=O)c2ccc(Cl)cc2Cl)c1 | tartarus_docking_4lde |
O=C(O)c1ccc(-c2ccccc2)cc1CC(Cl)(Cl)Cl | tartarus_docking_4lde |
O=C(O)c1ccc2ccc(F)cc2c1C(=O)c1ccccc1 | tartarus_docking_4lde |
COc1ccc2cc(C3CCCC3(C)CC(=O)O)ccc2c1 | tartarus_docking_4lde |
Nc1ccc2[nH]c(-c3cccc(Cl)c3)cc(=O)c2c1 | tartarus_docking_4lde |
Cc1ccnc2[nH]c(-c3ccccc3)cc(=O)c12 | tartarus_docking_4lde |
O=C1OCC(Cc2ccc3c(c2)OCO3)[C@H]1Cc1ccc(O)cc1 | tartarus_docking_4lde |
Cc1noc(NS(=O)(=O)c2ccc(Nc3nc(CC(=O)Nc4ccccc4)cs3)cc2)c1C | tartarus_docking_4lde |
COc1ccc(C(O)C(=O)c2nc3ccc([N+](=O)[O-])cc3[nH]c2=O)cc1 | tartarus_docking_4lde |
Cc1cc(S(=O)(=O)Nc2nc(N)nc(N3N=CCC3C)n2)c(S)cc1Cl | tartarus_docking_4lde |
N#Cc1ccc(N/C(=N\CC(=O)O)Nc2cccc3ccccc23)cc1 | tartarus_docking_4lde |
C[C@@H](c1ccccc1)N1CN(C(=O)OCc2ccccc2)C(CO)C1=O | tartarus_docking_4lde |
Cc1cc2nc(CC(C(F)(F)F)C(F)(F)F)oc2cc1C | tartarus_docking_4lde |
CC1=CC(C)C(C)N(CCNC(=O)Nc2ccccc2)c2ccccc21 | tartarus_docking_4lde |
CN(C)C(c1ccccc1)C1COC2Cc3ccccc3C1O2 | tartarus_docking_4lde |
O=C1CCN=C(NC(=O)C(F)(F)F)N1CCc1c[nH]c2ccccc12 | tartarus_docking_4lde |
COc1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1[N+](=O)[O-] | tartarus_docking_4lde |
Cc1cc(Cc2c(F)c(F)c(Cc3cc(C)no3)c(F)c2F)on1 | tartarus_docking_4lde |
c1cc(-c2ncc(-c3ccc4c(c3)CCCO4)o2)ccn1 | tartarus_docking_4lde |
COc1ccc2cc(C(=O)NCCc3ccccc3)ccc2c1OC | tartarus_docking_4lde |
Cc1ccc(Nc2nc(NS(=O)(=O)c3cc(C)c(Cl)cc3S)n[nH]2)cc1 | tartarus_docking_4lde |
Cc1cc2occ(S(=O)(=O)NC(=O)Nc3ccc(Cl)cc3)c(=O)c2c(=O)o1 | tartarus_docking_4lde |
Cn1cc(S(=O)(=O)NC(=O)Nc2ccc(Cl)cc2)c2ccccc21 | tartarus_docking_4lde |
COc1ccc(N2C(=O)CC(c3c[nH]c4ccccc34)C2=O)cc1 | tartarus_docking_4lde |
Cc1[nH]c2ccccc2c1C1=CC(=O)N(c2ccccc2)C1=O | tartarus_docking_4lde |
COc1ccc(NC(=O)NNS(=O)(=O)c2ccc(C)cc2)cc1 | tartarus_docking_4lde |
Cc1c(-c2ccccc2)[nH]c2cc(Cl)ccc2c1=O | tartarus_docking_4lde |
O=[N+]([O-])c1ccc(-n2nc3ccc4nonc4c3n2)cc1 | tartarus_docking_4lde |
COC(=O)CCc1c(Cc2ccc[nH]2)[nH]c(C(=O)OCc2ccccc2)c1C | tartarus_docking_4lde |
Cn1cc(S(=O)(=O)NC(=O)Nc2ccc(Cl)cc2)c(=O)c2ccc(Cl)cc21 | tartarus_docking_4lde |
Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)O[C@@H]2CCC3CC=CC32)cc1 | tartarus_docking_4lde |
CCOC(=O)C1(Cc2ccc3c(c2)CCC3)Cc2cc3c(cc2C1)CCC3 | tartarus_docking_4lde |
CCc1ccc2c(c1)CC1(C2)Cc2cc3c(cc2C1)C(=O)CC3 | tartarus_docking_4lde |
O=C(CCN1CCOCC1)Nc1ccc2sc3ccccc3c(=O)c2n1 | tartarus_docking_4lde |
CC(=O)c1cccc(C(C)=O)c1/N=C/c1ccccc1 | tartarus_docking_4lde |
O=c1c2cc([N+](=O)[O-])ccc2n2n1Cc1ccccc1CC2 | tartarus_docking_4lde |
OC(c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2 | tartarus_docking_4lde |
Cc1cc(S(=O)(=O)Nc2nnc3c(Cl)cc(C(F)(F)F)cn23)c(S)cc1Cl | tartarus_docking_4lde |
COC(=O)C1(Cc2ccc3c(c2)CCC3)Cc2cc3c(cc2C1)CCC3 | tartarus_docking_4lde |
C[C@@H]1c2c([nH]c(=O)[nH]c2=O)O[C@@H]1c1ccccc1 | tartarus_docking_4lde |
C[C@@H]1[C@@H](c2ccccc2)C12C(=O)NC(=O)NC2=O | tartarus_docking_4lde |
O=c1[nH]n(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12 | tartarus_docking_4lde |
Cc1cnc2[nH]c(-c3cccc(F)c3)cc(=O)c2c1 | tartarus_docking_4lde |
OCC1c2ccccc2-n2nc(-c3ccccc3)c(O)c21 | tartarus_docking_4lde |
O=C(O)c1c(CC(Cc2ccccc2)C(=O)O)ccc2c1CCC2 | tartarus_docking_4lde |
CC(=O)Nc1cc(Nc2cc(=O)[nH]c(=O)[nH]2)ccc1C | tartarus_docking_4lde |
CC/C(=N/NS(=O)(=O)c1ccc(C)cc1)c1ccc(C)c(C)c1 | tartarus_docking_4lde |
COc1ccc2c(c1OC)O/C(=C/c1ccc3c(c1)OCO3)C2=O | tartarus_docking_4lde |
O=C(Cn1ccnc1C(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 | tartarus_docking_4lde |
NC(=O)[C@H]1C[C@H](O)CN1C(=O)c1cnc2ccccc2c1 | tartarus_docking_4lde |
O=c1[nH]nc(-c2ccc(Cl)cc2)cc1Cc1ccccc1 | tartarus_docking_4lde |
COc1ccc2c(c1)/C(=C/c1c(CO)cnc(C)c1O)C(=O)N2 | tartarus_docking_4lde |
COc1ccc(CN2C(=O)C(Cl)=C(Nc3cccc(C(F)(F)F)c3)C2=O)cc1 | tartarus_docking_4lde |
Cc1noc(C)c1C(=O)Nc1n[nH]c2ccccc12 | tartarus_docking_4lde |
O=C(c1ccccc1)c1c(C(F)(F)F)n([O-])c2ccc(C(F)(F)F)cc2[n+]1=O | tartarus_docking_4lde |
[O-]c1cc2c3c(c1)c1cc4c(cc1c[n+]3C=C2)OCO4 | tartarus_docking_4lde |
Cc1cc(S(=O)(=O)Nc2nc3ccccc3c(=O)n2Cc2ccco2)c(S)cc1Cl | tartarus_docking_4lde |
NC(=O)CNC(=O)c1ccccc1SC(=O)c1ccccc1C(F)(F)F | tartarus_docking_4lde |
C[C@@H](NC(=O)c1ccccc1SC(=O)c1ccccc1C(F)(F)F)C(N)=O | tartarus_docking_4lde |
C[C@H](NC(=O)c1ccccc1SC(=O)c1ccccc1C(F)(F)F)C(N)=O | tartarus_docking_4lde |
NC(=O)CNC(=O)c1ccccc1SC(=O)c1c(F)cccc1F | tartarus_docking_4lde |
NC(=O)CNC(=O)c1ccccc1SC(=O)c1ccc(F)cc1C(F)(F)F | tartarus_docking_4lde |
C(=C/c1ccccc1)\C=N\c1nnc(-c2ccccc2)o1 | tartarus_docking_4lde |
N#Cc1c(-c2ccccc2)cc(-c2c[nH]c3ccccc23)[nH]c1=O | tartarus_docking_4lde |
COc1cc(-n2nnc3ccccc32)nc2ccccc12 | tartarus_docking_4lde |
N#CC1C(N)=NNC1c1ccc(-c2ccc(-c3nc4ccccc4o3)cc2)o1 | tartarus_docking_4lde |
Oc1ccccc1Nc1nc2ccccc2c2occc12 | tartarus_docking_4lde |
Cc1nn(-c2ccc(Br)cc2)c(C)c1CC(=O)c1cc(O)ccc1O | tartarus_docking_4lde |
CN1C(N)=NC/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 | tartarus_docking_4lde |
COC(=O)c1ccc(Nc2cnc3cc(N)cc(N)c3n2)cc1 | tartarus_docking_4lde |
N#Cc1ccc(C(F)(F)F)nc1Nc1ccc(C(F)(F)F)cc1 | tartarus_docking_4lde |
C=C(CN1CCc2ccccc2C1)c1ccc(CC(=O)Nc2ccccc2N)cc1 | tartarus_docking_4lde |
O=C(Oc1cc(=O)c(OC(=O)c2ccccc2)co1)c1ccccc1 | tartarus_docking_4lde |
OC1(c2ccc(Cl)cc2)c2ccccc2C2=Nc3ccccc3CN21 | tartarus_docking_4lde |
Nc1c(C(=O)c2ccccc2)nnc2ccccc12 | tartarus_docking_4lde |
O=c1oc2ccc(Cl)cc2cc1-c1cn2ccccc2n1 | tartarus_docking_4lde |
COc1ccc2oc(=O)c(-c3cc4c(c(C)n3)c(=O)oc3ccc(OC)cc34)cc2c1 | tartarus_docking_4lde |
COc1ccc2oc(=O)c(-c3nc4ccccc4s3)cc2c1 | tartarus_docking_4lde |
COc1cc2c(cc1OCc1ccccc1)NC(=O)[C@@H]1C[C@@H](O)CN1C2=O | tartarus_docking_4lde |
CC1=NN(c2nc(N)nc(-c3ccccc3N)n2)C(C)(C)C1 | tartarus_docking_4lde |
C[C@]12CC(c3ccccc3O1)C(C(=O)Nc1ccccc1)C(=O)N2 | tartarus_docking_4lde |
COc1ccc(CC(=O)N2CCC3(C)CC(=O)CC=C23)cc1OC | tartarus_docking_4lde |
CS(=O)(=O)c1nc(-c2cc3c(c(S(C)(=O)=O)n2)CCC3)cc2c1CCCCC2 | tartarus_docking_4lde |
Cc1cn(C(Cc2ccccc2)OCCN2C(=O)c3ccccc3C2=O)c(=O)[nH]c1=O | tartarus_docking_4lde |
COc1cccc(Cc2cc(=O)c3ccc(C)nc3[nH]2)c1 | tartarus_docking_4lde |
O=C(O)[C@@]1(Cc2ccc(O)cc2)C[C@@H]2Cc3ccccc3N2N1 | tartarus_docking_4lde |
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