smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
COc1cc(O)c2c(c1C)C(C)(O)c1c(C)coc1C2=O | 0 |
C=C1c2c(C)coc2C(=O)c2c(O)cc(OC)c(C)c21 | 0 |
OC1CC(O)OC(c2ccccc2)C1 | 0 |
CC(C)=CCc1c(O)ccc2c1OC1c3ccc(O)c(CC=C(C)C)c3OCC21 | 0 |
COc1cc2c(cc1O)C(Cc1ccc(Oc3cc(CC4c5cc(O)c(OC)cc5CCN4C)ccc3O)cc1)N(C)CC2 | 0 |
COc1cc(O)c2cc1Oc1ccc(cc1)CC1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)c(OC)c3c1C(C2)N(C)CC3 | 0 |
COc1cc2c(cc1OC)C(Cc1ccc(Oc3cc(CC4c5cc(OC)c(OC)cc5CCN4C)ccc3OC)cc1)N(C)CC2 | 0 |
COc1cc(O)c2cc1Oc1ccc(cc1)CC1=NCCc3cc(OC)c(cc31)Oc1c(OC)c(OC)c(OC)c3c1C(C2)N(C)CC3 | 0 |
COc1ccc2cc1Oc1ccc(cc1)CC1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)c(OC)c3c1C(C2)N(C)CC3 | 0 |
COc1ccc2cc1Oc1ccc(cc1)CC1=NCCc3cc(OC)c(cc31)Oc1c(OC)c(OC)c(OC)c3c1C(C2)N(C)CC3 | 0 |
COc1ccc2cc1Oc1ccc(cc1)CC1NCCc3cc(OC)c(cc31)Oc1c(O)c(OC)cc3c1CCN(C)C3C2 | 0 |
COc1ccc2cc1Oc1ccc(cc1)CC1c3cc(c(OC)cc3CCN1C)Oc1c(O)c(OC)cc3c1CCN(C)C3C2 | 0 |
COc1cc2c(cc1O)C(Cc1ccc(Oc3cc(CC4c5cc(OC)c(OC)cc5CCN4C)ccc3OC)cc1)N(C)CC2 | 0 |
COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1C(Cc1cc5c(c(c1)Oc1ccc(cc1)CC3N(C)CC2)OCO5)N(C)CC4 | 0 |
COc1ccc2cc1Oc1ccc(cc1)CC1c3c(cc(OC)c4c3Oc3cc5c(cc3O4)CCNC5C2)CCN1C | 0 |
COc1cc2c3cc1Oc1c(O)c(OC)cc4c1C(Cc1ccc(cc1)Oc1cc(ccc1O)CC3N(C)CC2)N(C)CC4 | 0 |
COC1=CC2=C3C(Cc4cc5c(c(c4)Oc4ccc(cc4)CC4c6cc7c(cc6CCN4C)OCC3(O7)C1=O)OCO5)N(C)CC2 | 0 |
COc1ccc(C2C(Cl)C(=O)N2c2ccc(OC)cc2)cc1 | 0 |
CCN(c1ccccc1)C1C(=O)N(c2ccc([N+](=O)[O-])cc2)C1c1ccc(OC)cc1 | 0 |
CN(c1ccccc1)C1C(=O)N(c2ccccc2)C1C=Cc1ccccc1 | 0 |
CCOC(=O)N1CCC(=O)CC1CC=CP1(=O)OC(c2ccccc2)C(C)N1C(C)C | 0 |
CC(C)N1C(C)C(c2ccccc2)OP1(=O)C=CCC1CC(=O)CCN1Cc1ccccc1 | 0 |
CCCC[Sn](CCCC)(CCCC)CN1CCC(=O)CC1CC=CP1(=O)OC(c2ccccc2)C(C)N1C(C)C | 0 |
Cc1c(CN2CCCC2)c(O)c2c(=O)c3c(O)c(CN4CCCC4)c(O)c4c5c(O)c(CN6CCCC6)c(O)c6c(=O)c7c(O)c(CN8CCCC8)c(C)c8c1c2c(c34)c(c78)c65 | 0 |
Cc1c(CN2CCN(C)CC2)c(O)c2c(=O)c3c(O)c(CN4CCN(C)CC4)c(O)c4c5c(O)c(CN6CCN(C)CC6)c(O)c6c(=O)c7c(O)c(CN8CCN(C)CC8)c(C)c8c1c2c(c34)c(c78)c65 | 0 |
Cc1c(CSCC(=O)O)c(O)c2c(=O)c3c(O)c(CSCC(=O)O)c(O)c4c5c(O)c(CSCC(=O)O)c(O)c6c(=O)c7c(O)c(CSCC(=O)O)c(C)c8c1c2c(c34)c(c78)c65 | 0 |
COC1=C(C)C2CC(=O)OC3CC4C(C)CC(O)C(=O)C4(C)C(C1=O)C32C | 0 |
COC1=C(C)C2CC(=O)OC3CC4C(C)CC(OC(C)=O)C(=O)C4(C)C(C1=O)C32C | 0 |
C=C1CC2OC(=O)C(=C)C2C(O)C2C(=C)CCC12 | 0 |
C=C1C(=O)OC2C1C(OC(C)CCC)C(O)C(C)C(O)C1OC1(C)C2O | 0 |
C=C1C(=O)OC2C1CCC(C)C1(O)C(O)CC(=O)C21C | 0 |
CC1CCC2C(CN(C)C)C(=O)OC2C2(C)C(=O)C=CC12O | 0 |
CC1CCC2C(CN3CCCCC3)C(=O)OC2C2(C)C(=O)CC(N3CCCCC3)C12O | 0 |
C=C1C(=O)OC2C1CCC(C)=C1C=CC(=O)C12C | 0 |
C=C1C(=O)OC2C1CCC(C)C13OC(=O)CC1C23C | 0 |
CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1 | 0 |
CCCNC(=O)N(C)S(=O)(=O)c1ccc(Cl)cc1 | 0 |
CCCNC(=O)N(CC)S(=O)(=O)c1ccc(Cl)cc1 | 0 |
CCCNC(=O)N(CCC)S(=O)(=O)c1ccc(Cl)cc1 | 0 |
CCCNC(=O)N(C(C)C)S(=O)(=O)c1ccc(Cl)cc1 | 0 |
CCCCN(C(=O)NCCC)S(=O)(=O)c1ccc(Cl)cc1 | 0 |
CCCNC(=O)N(CC(C)C)S(=O)(=O)c1ccc(Cl)cc1 | 0 |
CCCNC(=O)N(C(C)(C)C)S(=O)(=O)c1ccc(Cl)cc1 | 0 |
CCCNC(=O)N(CC(C)(C)C)S(=O)(=O)c1ccc(Cl)cc1 | 0 |
CCCN(C)C(=O)N(CC)S(=O)(=O)c1ccc(Cl)cc1 | 0 |
CCCNC(=O)N(CCN(C)C)S(=O)(=O)c1ccc(Cl)cc1 | 0 |
CNC(=O)N(C(C)(C)C)S(=O)(=O)c1ccc(Cl)cc1 | 0 |
CCCNC(=O)N1C(=O)c2ccccc2S1(=O)=O | 0 |
CCCNC(=O)SCc1ccccc1 | 0 |
COc1ccc(C2C(C)C(=O)C(C)C(c3ccc(OC)cc3)N2N=O)cc1 | 0 |
CC1C(=O)C(C)C(c2ccccc2)N(N=O)C1c1ccccc1 | 0 |
O=NN1C(c2ccccc2)CCCC1c1ccccc1 | 0 |
COc1ccc(C2C3CCCC(C3=O)C(c3ccc(OC)cc3)N2N=O)cc1 | 0 |
CC1C(=O)C(C)C(c2cccs2)N(N=O)C1c1cccs1 | 0 |
CC1C(=O)C(C)C(c2ccco2)N(N=O)C1c1ccco1 | 0 |
CC1C(=O)CC(c2cccs2)N(N=O)C1c1cccs1 | 0 |
O=NN1C(c2ccccc2)C2CCCC(C2=O)C1c1ccccc1 | 0 |
CC1NC(=O)C(C)C(c2ccccc2)N(N=O)C1c1ccccc1 | 0 |
CC(C)C1NC(=O)CC(c2ccccc2)N(N=O)C1c1ccccc1 | 0 |
CC1NC(=O)CC(c2ccccc2)N(N=O)C1c1ccccc1 | 0 |
O=NN1C(c2ccccc2)CNC(=O)CC1c1ccccc1 | 0 |
Cc1ccccc1C1SCc2nc3ccccc3n21 | 0 |
FC(F)(F)c1ccccc1C1SCc2nc3ccccc3n21 | 0 |
FC(F)(F)c1cccc(C2SCc3nc4ccccc4n32)c1 | 0 |
FC(F)(F)c1ccc(C2SCc3nc4ccccc4n32)cc1 | 0 |
Fc1cccc(C2SCc3nc4ccccc4n32)c1 | 1 |
Fc1ccccc1C1SCc2nc3ccccc3n21 | 1 |
Clc1cc(Cl)cc(C2SCc3nc4ccccc4n32)c1 | 0 |
Oc1cccc(C2SCc3nc4ccccc4n32)c1 | 1 |
O=[N+]([O-])c1ccc(Cl)c(C2SCc3nc4ccccc4n32)c1 | 1 |
O=[N+]([O-])c1cc(C2SCc3nc4ccccc4n32)ccc1Cl | 0 |
O=[N+]([O-])c1ccc(Cl)cc1C1SCc2nc3ccccc3n21 | 0 |
CC12C=CC3(CCC4C(C)(CO)CCCC4(C)C3CC1)C2 | 0 |
CC1(Cl)CCC2(CC(Br)=CC3OC32C)CC1Br | 0 |
CC(=O)Oc1cc(C)c2c(c1OC(C)=O)CC1(O2)C(C)CCC2C3(C)CCC(OC(C)=O)C(C)(C)C3CCC21C | 0 |
CC(=O)OC1CCC2(C)C(CCC3(C)C4Cc5cc(O)cc(C)c5OC4(C)CCC32)C1(C)C | 0 |
CCCCCCCCCCCCCCCc1cc(=O)c2c(O)cc(O)cc2o1 | 0 |
CC(Cl)(C=CCl)C(Cl)C=CC(Cl)(CCl)CBr | 0 |
CC(NC(=O)C(C)NC(=O)C(N)CCP(C)(=O)O)C(=O)O | 0 |
Oc1cc(O)c2c(-c3c(O)c(-c4ccc(O)c(O)c4)[o+]c4cc(O)cc(O)c34)c(O)c(-c3ccc(O)c(O)c3)[o+]c2c1.[Cl-] | 0 |
Cc1cc(O)c2cnncc3c(O)cc(C)c4c(=O)oc5c(CO)c(O)c(C(=O)O)c(cnncc6c(C(=O)O)c(O)c(CO)c7oc(=O)c1c2oc67)c5oc34 | 0 |
CC1OC(OCC2COC(O)(Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)C(O)C2O)C(O)C(O)C1O | 0 |
Oc1ccc(C2Oc3cc(O)cc4c3C(=[O+][AlH3-3]35([O+]=C6c7c(cc(O)cc7[OH+]3)OC(c3ccc(O)cc3O)C6O)([O+]=C3c6c(cc(O)cc6[OH+]5)OC(c5ccc(O)cc5O)C3O)[OH+]4)C2O)c(O)c1 | 0 |
Cc1nc(=N)[nH]n1C1OCC(O)C(O)C1O | 0 |
CC(=O)OC1C(CCl)OC(N=[N+]=[N-])C(OC(C)=O)C1OC(C)=O | 0 |
COc1ccc(C=NNC(=N)N)c(C(=O)O)c1OC.O=[N+]([O-])O | 0 |
OCC(O)C(O)C(O)C1SC(c2ccccc2)=NN1c1ccccc1 | 0 |
O=C(C=Nc1ccccc1S)c1ccco1 | 0 |
O=C1[OH+][Zn-4]234([O+]=C(c5cccs5)C=[N+]2c2ccccc21)[O+]=C(c1cccs1)C=[N+]3c1ccccc1C(=O)[OH+]4 | 0 |
C1=[N+]2c3ccccc3[SH+][Cu-5]234([O+]=C1c1ccco1)[O+]=C(c1ccco1)C=[N+]3c1ccccc1[SH+]4 | 0 |
C1=[N+]2c3ccccc3[SH+][Ni-4]234([O+]=C1c1ccco1)[O+]=C(c1ccco1)C=[N+]3c1ccccc1[SH+]4 | 0 |
C1=[N+]2c3ccccc3[SH+][Co-4]234([O+]=C1c1ccco1)[O+]=C(c1ccco1)C=[N+]3c1ccccc1[SH+]4 | 0 |
C1=[N+]2c3ccccc3[SH+][Zn-4]234([O+]=C1c1ccco1)[O+]=C(c1ccco1)C=[N+]3c1ccccc1[SH+]4 | 0 |
O=C1[OH+][Cu-5]234([O+]=C(c5cccs5)C=[N+]2c2ccccc21)[O+]=C(c1cccs1)C=[N+]3c1ccccc1C(=O)[OH+]4 | 0 |
O=C1[OH+][Ni-4]234([O+]=C(c5cccs5)C=[N+]2c2ccccc21)[O+]=C(c1cccs1)C=[N+]3c1ccccc1C(=O)[OH+]4 | 0 |
O=C1[OH+][Co-4]234([O+]=C(c5cccs5)C=[N+]2c2ccccc21)[O+]=C(c1cccs1)C=[N+]3c1ccccc1C(=O)[OH+]4 | 0 |
NC1CCCCC1.O=C(O)C1(P(=O)(O)O)CC1 | 0 |
O=C(O)C1(C(=O)O)CC1 | 0 |
NC1CCCCC1.O=P(O)(O)C(CSc1ccccc1)P(=O)(O)O | 0 |
CCCSCC(P(=O)(O)O)P(=O)(O)O.NC1CCCCC1 | 0 |
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