smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
O=C1OCC(O)=C1C(c1ccc(Cl)cc1)c1cc2c(cc1O)OCO2 | CI | 0 |
COc1ccc(C(C2=C(O)COC2=O)c2cc3c(cc2O)OCO3)cc1OC | CI | 0 |
O=[N+]([O-])C(C(Cl)=C(Cl)Cl)=C(N1CCOCC1)N1CCOCC1 | CI | 0 |
O=[N+]([O-])C(Cl)=CC(=C(N1CCOCC1)N1CCOCC1)[N+](=O)[O-] | CI | 0 |
O=[N+]([O-])C(C(Cl)=C(Cl)Br)=C(N1CCOCC1)N1CCOCC1 | CI | 0 |
O=C(C(Cl)=C(N1CCOCC1)N1CCOCC1)C(Cl)Cl | CI | 0 |
O=[N+]([O-])C(C(Cl)=C(Cl)Cl)=C(N1CCCCC1)N1CCCCC1 | CI | 0 |
O=[N+]([O-])C(Cl)=CC(=C(N1CCCCC1)N1CCCCC1)[N+](=O)[O-] | CI | 0 |
O=C(C(Cl)=C(N1CCCCC1)N1CCCCC1)C(Cl)Cl | CI | 0 |
O=[N+]([O-])C(C(Cl)=C(Cl)Br)=C(N1CCCCC1)N1CCCCC1 | CI | 0 |
COc1ccc2c(ccc3[nH]c4c(C)cnc(NCCCN)c4c32)c1 | CI | 0 |
Cc1cnc(NCCCN(C)C)c2c1[nH]c1ccc3ccccc3c12.O=C(O)C=CC(=O)O | CI | 0 |
COc1ccc2ccc3[nH]c4c(C)cnc(NCCCN(C)C)c4c3c2c1.O=C(O)C=CC(=O)O | CI | 0 |
COc1ccc2c(ccc3[nH]c4c(C)cnc(NCCCN(C)C)c4c32)c1.CS(=O)(=O)O | CI | 0 |
Oc1ccc(C2(c3ccc(O)cc3)CCCC2)cc1 | CI | 0 |
O=C(OCC(Cl)(Cl)Cl)OC1CCCC1(c1ccccc1)c1ccccc1 | CI | 0 |
CC(=O)OC=COC1CCCC1(c1ccccc1)c1ccccc1 | CI | 0 |
CC(C)(C)C(=O)OC=COC1CCCC1(c1ccccc1)c1ccccc1 | CI | 0 |
O=C1c2ccccc2-c2nnc(-c3ccccc3)cc21 | CI | 0 |
COc1ccc(-c2cc3c(nn2)-c2ccccc2C3=O)cc1 | CI | 0 |
O=C1c2ccccc2-c2nnc(-c3ccc(Cl)cc3)cc21 | CI | 0 |
O=C1c2ccccc2-c2nnc(-c3ccc([N+](=O)[O-])cc3)cc21 | CI | 0 |
N#Cc1[nH]c(=O)n(-c2ccccc2)c1N | CI | 0 |
N#Cc1[nH]c(=O)n(-c2ccc([N+](=O)[O-])cc2)c1N | CI | 0 |
COc1ccc(-n2c(N)c(C#N)[nH]c2=O)cc1 | CI | 0 |
N#Cc1[nH]c(=O)n(-c2ccc(Cl)cc2)c1N | CI | 0 |
COc1ccc(N2C(=O)C(=O)N(C)C2=O)c2ccccc12 | CI | 0 |
CCN(CC)CCN1C(=O)C(=O)N(c2cccc3ccccc23)C1=O.Cl | CI | 0 |
CN(C)N1C(=O)C(=O)N(c2cccc3ccccc23)C1=O | CI | 0 |
CCOC(=O)CN1C(=O)C(=O)N(c2ccc(OC)c3ccccc23)C1=O | CI | 0 |
Br.COc1ccc(NC2=NCCO2)c2ccccc12 | CI | 0 |
Br.CN(C1=NCCO1)c1cccc2ccccc12 | CI | 0 |
CCOc1ccc2ccccc2c1NC1=NCCO1 | CI | 0 |
Cc1ccc2ccccc2c1NC1=NCCO1 | CI | 0 |
COc1nc2ccc(CNc3ccc(C(=O)O)cc3)cc2nc1OC | CI | 0 |
COc1cc(NCc2ccc3nc(OC)c(OC)nc3c2)cc(OC)c1OC | CI | 0 |
CCOC(=O)c1ccc(NCc2ccc3nc(OC)c(OC)nc3c2)cc1 | CI | 0 |
C#CCN(Cc1ccc2nc(OC)c(OC)nc2c1)c1cc(OC)c(OC)c(OC)c1 | CI | 0 |
CC1(C)NC(=C[N+](=O)[O-])C(C)(C)N1O | CI | 0 |
C=C1N(C=O)C(C)(C)N(O)C1(C)C | CI | 0 |
CC1(C)NC(=CC=O)C(C)(C)N1O | CI | 0 |
CN1C(=CN=O)C(C)(C)N(O)C1(C)C | CI | 0 |
CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)CC4)OC(C)C(C)C3O | CA | 1 |
COCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)CC4)OC(C)C(C)C3O | CM | 1 |
CCCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)CC4)OC(C)C(C)C3O | CM | 1 |
CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C(O)C4O)OC(C)C(C)C3O | CI | 0 |
Cc1cc2c(cc1Cl)SC(NN(C)C)=NS2(=O)=O | CI | 0 |
CNNC1=NS(=O)(=O)c2cc(C)c(Cl)cc2S1 | CI | 0 |
CNNC1=NS(=O)(=O)c2cc(C(=O)OC)c(Cl)cc2S1 | CI | 0 |
CNNC1=NS(=O)(=O)c2cc(C#N)c(Cl)cc2S1 | CI | 0 |
CCN(CC)CCNc1ccc2ncn3c4c(OC)cccc4c(=O)c1c23 | CI | 0 |
CCN(CC)CCNc1ccc2ncn3c4c(OC)ccc(OC)c4c(=O)c1c23 | CI | 0 |
CCN(CC)CCNc1ccc2ncn3c4c(OC)ccc(O)c4c(=O)c1c23 | CI | 0 |
CCN(CC)CCNc1ccc2ncn3c4cc(OC)c(OC)c(O)c4c(=O)c1c23 | CI | 0 |
CCOC(=O)C1=NN(c2ccccc2)C(=O)C1=CNC(=S)Nc1c(CC)cccc1CC | CI | 0 |
CCOC(=O)C1=NN(c2ccccc2)C(=O)C1=CNC(=S)Nc1ccccc1OC | CI | 0 |
CCOC(=O)C1=NN(c2ccccc2)C(=O)C1=CNC(=S)Nc1ccc(Cl)cc1Cl | CI | 0 |
CCOC(=O)C1=NN(c2ccccc2)C(=O)C1=CNC(=S)Nc1ccccc1 | CI | 0 |
O=S(Cc1ccccc1)C(=CNC(=S)Nc1cc(Cl)ccc1Cl)c1ccccc1 | CI | 0 |
CCc1cccc(C(C)(C)C)c1NC(=S)NC=C(c1ccccc1)S(=O)Cc1ccccc1 | CI | 0 |
O=S(Cc1ccccc1)C(=CNC(=S)Nc1ccccc1)c1ccccc1 | CI | 0 |
Cc1ccc(NC(=S)NC=C(c2ccccc2)S(=O)Cc2ccccc2)c(C)c1 | CI | 0 |
CCc1cccc(C(C)(C)C)c1NC(=S)NC=C(C(=O)c1ccccc1)C(=O)c1ccccc1 | CI | 0 |
Cc1ccc(NC(=S)NC=C(C(=O)c2ccccc2)C(=O)c2ccccc2)c(C)c1 | CI | 0 |
O=C(C(=CNC(=S)Nc1ccccc1Cl)C(=O)c1ccccc1)c1ccccc1 | CI | 0 |
NS(=O)(=O)c1ccc(NC(=S)NC=C(C(=O)c2ccccc2)C(=O)c2ccccc2)cc1 | CI | 0 |
Cc1ccccc1NC(=O)CC(=O)NNC(Sc1ccccc1)c1cc(N=Nc2ccc(Br)cc2)ccc1O | CI | 0 |
O=C(CC(=O)Nc1ccccc1Cl)NNC(Sc1ccccc1)c1cc(N=Nc2ccc(Br)cc2)ccc1O | CI | 0 |
O=C(CC(=O)Nc1ccccc1)NNC(Sc1ccccc1)c1cc(N=Nc2ccc(Br)cc2)ccc1O | CI | 0 |
COc1ccc(NC(=O)CC(=O)NNC(Sc2ccccc2)c2cc(N=Nc3ccc(Br)cc3)ccc2O)cc1 | CI | 0 |
N#CC(=Cn1c(=S)[nH]c2ccc([N+](=O)[O-])cc21)c1ccc([N+](=O)[O-])cc1 | CI | 0 |
N#CC(=Cn1c(=S)[nH]c2ccc([N+](=O)[O-])cc21)c1cccc(Cl)c1 | CI | 0 |
Cc1ccc2c(c1)[nH]c(=S)n2C=C(C#N)c1ccc([N+](=O)[O-])cc1 | CI | 0 |
O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1C=Cn1c(=S)[nH]c2ccc([N+](=O)[O-])cc21 | CI | 0 |
CC(=O)O.NCCN1CC2CCC(CC2)C1 | CI | 0 |
CNC(=O)NCCN1CC2CCC(CC2)C1 | CI | 0 |
CCN(CC)CCOC(=O)CCN1CC2CCC(CC2)C1 | CI | 0 |
N=C(N)NCCN1CC2CCC(CC2)C1.O=S(=O)(O)O | CM | 1 |
CC(=O)O.NCCN1CCCCCc2ccccc21 | CI | 0 |
I.N=C(N)NCCN1CCCCCc2ccccc21 | CI | 0 |
CN(C)C(=O)NCCN1CCCCCc2ccccc21 | CI | 0 |
N#CCN1CCCCCc2ccccc21 | CI | 0 |
Clc1ccccc1C(SCc1ccccc1)SCc1ccccc1 | CI | 0 |
COc1cc(C(SCc2ccccc2)SCc2ccccc2)ccc1O | CI | 0 |
c1ccc(CSC(SCc2ccccc2)c2ccccc2)cc1 | CI | 0 |
Clc1ccc(C(SCc2ccccc2)SCc2ccccc2)cc1 | CI | 0 |
O=C1N=C(S(=O)(=O)O)NNC12c1ccccc1-c1ccccc12 | CI | 0 |
O=C(O)CSC1=NC(=O)C2(NN1)c1ccccc1-c1ccccc12 | CI | 0 |
NC(=S)SC1=NC(=O)C2(NN1)c1ccccc1-c1ccccc12 | CI | 0 |
C=CCNC(=O)NC(=O)CSC1=NC(=O)C2(NN1)c1ccccc1-c1ccccc12 | CI | 0 |
Cc1nc2[nH]ccn2c(=O)c1CCO | CI | 0 |
CCOC(=O)c1cnc2[nH]ccn2c1=O | CI | 0 |
O=C(O)c1cnc2[nH]ccn2c1=O | CI | 0 |
Cc1nc2[nH]ccn2c(=O)c1CCCl | CI | 0 |
CCOC(=O)C(=CNC(=S)Nc1ccc(OCC)cc1)C(=O)c1ccccc1 | CI | 0 |
CCOC(=O)C(=CNC(=S)Nc1c(CC)cccc1C(C)(C)C)C(=O)c1ccccc1 | CI | 0 |
CCOC(=O)C(=CNC(=S)Nc1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1 | CI | 0 |
CCOC(=O)C(=CNC(=S)Nc1c(C)cccc1C)C(=O)c1ccccc1 | CI | 0 |
CCN1CCN=c2c3cc(OC)ccc3n3cnc4ccc1c2c43 | CI | 0 |
COc1ccc2c(c1)c1c3c(ccc4ncn2c43)N(CCO)CCN=1 | CI | 0 |
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