SMILES stringlengths 11 220 | Source stringclasses 16
values |
|---|---|
Cc1ccc(C)c(NC(=O)c2cccc([N+](=O)[O-])c2O)c1 | tartarus_docking_4lde |
O=C(O)c1ccccc1Nc1nc2ccccc2o1 | tartarus_docking_4lde |
Cc1cccc(N2CCN(c3ccc4nonc4c3[N+](=O)[O-])CC2)c1 | tartarus_docking_4lde |
O=C(O)C(Cc1ccc(O)c([N+](=O)[O-])c1)N1C(=O)c2ccccc2C1=O | tartarus_docking_4lde |
Cn1c(=O)oc2cc(C(=O)CN3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21 | tartarus_docking_4lde |
O=C(O)Cc1cccc2c(=O)cc(-c3ccccc3)oc12 | tartarus_docking_4lde |
Nc1cccc(-c2nc3ccc4c(O)cc(S(=O)(=O)O)cc4c3s2)c1 | tartarus_docking_4lde |
O=C1C=C(Nc2ccc(NC3=CC(=O)NC3=O)cc2)C(=O)N1 | tartarus_docking_4lde |
NNc1nc(N2CCOCC2)nc2nc(N3CCOCC3)ncc12 | tartarus_docking_4lde |
Cc1ccc(NC(=O)c2cc(Br)ccc2O)cc1Cl | tartarus_docking_4lde |
O=C(O)c1ccc(/N=C/c2cc(Br)ccc2O)cc1O | tartarus_docking_4lde |
COc1ccc(-n2nc3c(ccc4ccccc43)c2N)cc1 | tartarus_docking_4lde |
CN1CC(=O)NC2C=CN(Cc3c(Cl)cccc3Cl)C=C2C1=O | tartarus_docking_4lde |
CC(=O)C(=Cc1ccc(C=C(C(C)=O)C(C)=O)cc1)C(C)=O | tartarus_docking_4lde |
O=C1CCC(c2nc3ccccc3[nH]2)N1Cc1csc(-c2ccccc2)n1 | tartarus_docking_4lde |
COc1ccc(-c2cc(-c3cc(C)cc(Br)c3O)no2)cc1 | tartarus_docking_4lde |
O=c1oc2ccc(Br)cc2cc1-n1nnc2ccccc21 | tartarus_docking_4lde |
CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccc([N+](=O)[O-])cc3nc2-1 | tartarus_docking_4lde |
CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccc(C(=O)OC)cc3nc2-1 | tartarus_docking_4lde |
c1ccc(/N=c2\cnc3c(ccc4ccccc43)o2)cc1 | tartarus_docking_4lde |
O=C(CN1CCN(c2ccccc2)CC1)n1nnc2ccccc21 | tartarus_docking_4lde |
COc1cccc(C(=O)NC(=O)NC(=O)c2ccccc2)c1 | tartarus_docking_4lde |
COc1cc(C(=O)CC(=O)Cc2ccc3ccccc3n2)cc(OC)c1OC | tartarus_docking_4lde |
CC(=O)Nc1ccc2cc(-c3ccc(Cl)cc3)c3nnnn3c2n1 | tartarus_docking_4lde |
CCN(CC)c1ccc2cc(-n3nnc4ccccc43)c(=O)oc2c1 | tartarus_docking_4lde |
O=C(Nc1ccn(C2CCC(CO)O2)c(=O)n1)c1ccccc1 | tartarus_docking_4lde |
CC1(c2ccc(S(=O)(=O)c3ccccc3)cc2)OC(=O)C=CC1=O | tartarus_docking_4lde |
CN(C)CCNC(=O)c1cccc2cc3cc([N+](=O)[O-])ccc3cc12 | tartarus_docking_4lde |
CC(O)c1ccc(Oc2ccc(C(C)O)cc2)cc1 | tartarus_docking_4lde |
Cc1ccccc1Nc1ncnc2c1cnn2-c1ccccc1 | tartarus_docking_4lde |
Clc1cccc(Nc2ncnc3c2cnn3-c2ccccc2)c1 | tartarus_docking_4lde |
OC1COC(c2ccccc2)OC1C(O)C1OC(c2ccccc2)OCC1O | tartarus_docking_4lde |
CCN(CC)CC(O)c1ccc2ccc3ccc(O)cc3c2c1 | tartarus_docking_4lde |
O=[N+]([O-])c1ccc(P(=O)(O)c2ccc([N+](=O)[O-])cc2)cc1 | tartarus_docking_4lde |
Cc1cc(O)c(-c2cc(O)c(C)cc2O)cc1O | tartarus_docking_4lde |
Cc1ccc2c(c1)CC1(CC2)CCC(C)C1 | tartarus_docking_4lde |
CC(C)(C)c1ccc(OC(=O)c2ccccc2)cc1 | tartarus_docking_4lde |
O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc(Cl)c(Cl)c1 | tartarus_docking_4lde |
CC(C)(C)c1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1Br | tartarus_docking_4lde |
Cc1ccc(O)c(C(=O)c2ccc(Cl)cc2)c1 | tartarus_docking_4lde |
COc1ccc(C(=O)CCN2C(=O)c3ccccc3C2=O)cc1OC | tartarus_docking_4lde |
O=C(O)CCC(=O)Nc1ccc2c(c1)C(=O)c1ccccc1-2 | tartarus_docking_4lde |
Nc1ccc(C(=O)Nc2ccc([As](=O)(O)O)cc2)cc1 | tartarus_docking_4lde |
CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc([As](O)O)cc2)cc1 | tartarus_docking_4lde |
c1ccc2c(c1)CCc1[nH]c3ccccc3c1-2 | tartarus_docking_4lde |
O=c1c(CCCC2CCCCC2)c[nH]c2ccccc12 | tartarus_docking_4lde |
S=C(Cc1cc(-c2ccccc2)nc2ccccc12)N1CCOCC1 | tartarus_docking_4lde |
CC(C)COC(=O)c1ccc(NC(=O)Nc2ccccc2Cl)cc1 | tartarus_docking_4lde |
Cc1c(Cl)cccc1NC(=O)c1cccc([N+](=O)[O-])c1 | tartarus_docking_4lde |
Cc1ccc(NC(=O)COc2cc(Cl)c(Cl)cc2Cl)cc1[N+](=O)[O-] | tartarus_docking_4lde |
Cc1ccc([N+](=O)[O-])cc1NC(=O)COc1ccc(Cl)cc1Cl | tartarus_docking_4lde |
Cc1ccc(-c2cc(-c3ccccc3)no2)cc1 | tartarus_docking_4lde |
CN1C(c2ccccc2)NC(=O)C12CCN(CCCC(=O)c1ccccc1)CC2 | tartarus_docking_4lde |
Cc1cc2nc(C=C(C(F)(F)F)C(F)(F)F)oc2cc1C | tartarus_docking_4lde |
O=S(=O)(NC1CCC(CC2CCCCC2)CC1)c1ccccc1 | tartarus_docking_4lde |
COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)OCc1ccccc1 | tartarus_docking_4lde |
O=C(OC1CCN(Cc2ccccc2)CC1)C(O)(c1ccccc1)c1ccccc1 | tartarus_docking_4lde |
COC(=O)c1cccc(C)c1C(=O)c1ccccc1 | tartarus_docking_4lde |
NCC(CO)C(c1cccc2ccccc12)c1cccc2ccccc12 | tartarus_docking_4lde |
OC(CCN1CCC(O)(c2ccccc2)CC1)c1ccccc1 | tartarus_docking_4lde |
O=C(CC(O)(C(F)(F)F)C(F)(F)F)c1cccc(S(=O)(=O)N2CCOCC2)c1 | tartarus_docking_4lde |
O=C(NCCN1CCOCC1)Nc1cccc2c1CCCC2 | tartarus_docking_4lde |
c1ccc(CCCNc2nnnc3ccccc23)cc1 | tartarus_docking_4lde |
COc1cc2c(cc1OC)C(=O)C(c1ccc3c(c1)OCO3)CC2 | tartarus_docking_4lde |
Oc1ccc(-c2nnc(-c3ccc(O)cc3)nn2)cc1 | tartarus_docking_4lde |
Cc1ccc2nc(-c3ccc(Cl)cc3Cl)oc(=O)c2c1 | tartarus_docking_4lde |
C=C1CC(c2ccc(S(=O)(=O)N3CCOCC3)cc2)OC1=O | tartarus_docking_4lde |
O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1 | tartarus_docking_4lde |
O=C(Oc1ccc([N+](=O)[O-])cc1)c1ccc2ccccc2n1 | tartarus_docking_4lde |
NC(=O)C(NC(=O)c1ccc([N+](=O)[O-])cc1)Sc1ccccc1 | tartarus_docking_4lde |
Cc1ccccc1[Sb](c1ccccc1C)c1ccccc1C | tartarus_docking_4lde |
O=c1ccn(Cc2cccc(OCCCc3ccccc3)c2)c(=O)[nH]1 | tartarus_docking_4lde |
Cc1cc(C)c(/N=C/c2cccc([N+](=O)[O-])c2)c(C)c1 | tartarus_docking_4lde |
CC(=O)c1cccc(OC(=O)Nc2ccc(C)cc2)c1 | tartarus_docking_4lde |
CCCCOC(=O)c1ccc(NC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)cc1 | tartarus_docking_4lde |
COc1ccc([N+](=O)[O-])cc1NC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O | tartarus_docking_4lde |
O=C(Nc1ccc(F)cc1)Nc1cccc(C(F)(F)F)c1 | tartarus_docking_4lde |
NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(F)cc2)cc1 | tartarus_docking_4lde |
CCOC(=O)c1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1 | tartarus_docking_4lde |
O=C(Nc1ccccc1F)Nc1cc([N+](=O)[O-])ccc1Cl | tartarus_docking_4lde |
Cc1cc(C)nc(NC(=O)Nc2cccc(C(F)(F)F)c2)c1 | tartarus_docking_4lde |
COc1ccc(NC(=O)Nc2ccc([N+](=O)[O-])cc2OC)c(Cl)c1 | tartarus_docking_4lde |
NC(=O)c1ccccc1NC(=O)Nc1cccc(F)c1 | tartarus_docking_4lde |
CC(=O)c1cccc(NC(=O)Nc2cccc(F)c2)c1 | tartarus_docking_4lde |
COc1ccc(NC(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1[N+](=O)[O-] | tartarus_docking_4lde |
Cc1ccc([N+](=O)[O-])cc1NC(=O)NC(=O)c1ccccc1 | tartarus_docking_4lde |
CC(=O)N(C)c1ccc(NC(=O)Nc2cc(C)ccc2C)cc1 | tartarus_docking_4lde |
O=C(Nc1cc([N+](=O)[O-])ccc1F)Oc1cccc(C(F)(F)F)c1 | tartarus_docking_4lde |
Cc1ccc([N+](=O)[O-])cc1NC(=O)N1CCC(C)CC1 | tartarus_docking_4lde |
Cc1ccc(NC(=O)Nc2cccc(O)c2)c([N+](=O)[O-])c1 | tartarus_docking_4lde |
CSc1cccc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)c1 | tartarus_docking_4lde |
COc1ccc(C)cc1NC(=O)NNS(=O)(=O)c1ccc(C)cc1 | tartarus_docking_4lde |
COc1ccc2c3c(ccc2c1)C1CCC(=O)C1(C)CC3 | tartarus_docking_4lde |
O=C(Nc1cccc2ccccc12)c1ccc([N+](=O)[O-])s1 | tartarus_docking_4lde |
O=C(Nc1nccs1)c1cc2ccccc2cc1O | tartarus_docking_4lde |
CN(C)c1ccc(OC(=O)c2cc3ccccc3cc2O)cc1 | tartarus_docking_4lde |
O=C1OC(=O)C2C1C1c3ccccc3C2(O)c2ccccc21 | tartarus_docking_4lde |
Oc1ccc(O)c2[nH]c(-c3ccccc3)cc12 | tartarus_docking_4lde |
CN1C(=O)CC(c2ccc(N3C(=O)C=CC3=O)cc2)C1=O | tartarus_docking_4lde |
O=C1C(O)=C(c2ccccc2)C(=O)C1c1ccccc1 | tartarus_docking_4lde |
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