smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
COC(=O)N1CCCCC(CCC#CC[Si](C)(C)C)C1=O | CM | 1 |
CC#CCCC1CCCCNC1=O | CI | 0 |
C=CCCCC1(C)CCCCNC1=O | CI | 0 |
OCn1nnc2ccccc21 | CI | 0 |
CN(C)CCOCn1nnc2ccccc21 | CI | 0 |
O=[N+]([O-])c1ccc2[nH]nnc2c1 | CI | 0 |
CC(=O)Oc1ccc2c(c1)nnn2C(C)=O | CI | 0 |
CC(=O)n1nnc2ccc([N+](=O)[O-])cc21 | CI | 0 |
Nn1nnc2ccccc21 | CI | 0 |
COC(=O)C(C)(Cc1ccc2c(c1)nnn2C(C)=O)NC(C)=O | CI | 0 |
O=c1ccc2nc3ccc(O)cc3oc-2c1 | CI | 0 |
Nc1c(C(=O)O)c2nc3c(CO)cccc3oc-2cc1=O | CI | 0 |
COC(=O)c1c2oc3c(C(=O)OC)cccc3nc-2cc(N)c1=O | CI | 0 |
CCCCOC(=O)c1c2nc3c(C(=O)OCCCC)ccc(C)c3oc-2c(C)c(=O)c1NC(C)=O | CI | 0 |
CCN(CC)C(=O)c1c2nc3c(C(=O)N(CC)CC)ccc(C)c3oc-2c(C)c(=O)c1N | CI | 0 |
CCN(CC)C(=O)c1c2nc3c(C(=O)N(CC)CC)cc(O)c(C)c3oc-2c(C)c(=O)c1N | CI | 0 |
CCCCCCCCCCCc1c2oc3ccc(C)cc3nc-2cc(O)c1=O | CI | 0 |
O=C1CCc2ccccc2O1 | CI | 0 |
COc1cc(OC)c2c(c1)OC(=O)C(C(C)=O)C2 | CI | 0 |
CCCCCCCCCC1CC(=O)Oc2cccc(O)c21 | CI | 0 |
O=C(O)C1Cc2ccccc2OC1=O | CI | 0 |
CC(C)(C)OC(=O)NNC(=O)C1Cc2ccccc2OC1=O | CI | 0 |
O=C(O)CC(NC(=O)C(F)(F)F)C(=O)NC1Cc2ccccc2OC1=O | CI | 0 |
Cl.NC1Cc2ccccc2OC1=O | CI | 0 |
CC1=CC(C)=Nc2ccccc2N1 | CI | 0 |
COc1cc2c(cc1OC)NC(C)=CC(C)=N2 | CI | 0 |
CC1=CC(C)=Nc2cc(Cl)ccc2N1 | CI | 0 |
CC1=CC(C)=Nc2ccc(Cl)cc2N1.O=S(=O)(O)O | CI | 0 |
CC1=CC(C)=Nc2ccccc2N1.O=S(=O)(O)O | CI | 0 |
C1=CNc2ccccc2N=C1 | CI | 0 |
CC1=CC(C)=Nc2ccc(C)cc2N1.[O-][Cl+3]([O-])([O-])O | CI | 0 |
CC(CN(C)C)Sc1nnc(SC(C)CN(C)C)s1 | CI | 0 |
O=C(CNc1nncs1)NO | CI | 0 |
CC(=O)Nc1nnc(S(C)(=O)=O)s1 | CI | 0 |
NS(=O)(=O)c1nnc(N=C(CCC(=O)O)C(=O)O)s1 | CI | 0 |
NS(=O)(=O)c1nnc(NC(=O)CCC(=O)O)s1 | CI | 0 |
NS(=O)(=O)c1nnc(NC(=O)C=CC(=O)O)s1 | CI | 0 |
CC(C)(C)OC(=O)Nc1nnc(S(N)(=O)=O)s1 | CM | 1 |
O=[N+]([O-])c1ccc(S(=O)(=O)NN=C2CCCCC2)cc1 | CI | 0 |
CC1CCCCC1=NNS(=O)(=O)c1ccc(N)cc1 | CI | 0 |
CC1CCC(=NNS(=O)(=O)c2ccc(N)cc2)CC1 | CI | 0 |
COC(=O)C1(C)C(=NNS(=O)(=O)c2ccc(C)cc2)CCCC1C | CI | 0 |
Cc1ccc(S(=O)(=O)NN=C2CCC(C(C)(C)C)CC2C)cc1 | CI | 0 |
Cc1ccc(S(=O)(=O)NN=C2C(C)CC(C(C)(C)C)CC2C)cc1 | CI | 0 |
Cc1ccc(S(=O)(=O)NN=C2CCC(C(C)(C)C)CC2Br)cc1 | CI | 0 |
CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1 | CI | 0 |
CCc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1 | CI | 0 |
Cc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1 | CI | 0 |
CCc1nc(N)nc(N)c1-c1ccc(Cl)c(N=NN(C)C)c1 | CI | 0 |
COC(=O)c1nc(N)nc(O)c1-c1ccc(Cl)cc1 | CM | 1 |
COC(=O)c1nc(S)nc(O)c1-c1ccc(Cl)cc1 | CM | 1 |
Cc1ccc(NC=O)c(-c2c(N)nc(S)nc2O)c1 | CI | 0 |
O=C1CSC(=S)N1 | CI | 0 |
CN1C(=O)CSC1=S | CI | 0 |
NN1C(=O)CSC1=S | CI | 0 |
O=C(O)CN1C(=O)CSC1=S | CI | 0 |
C=CCN1C(=O)CSC1=S | CI | 0 |
CN1C(=O)C(Br)SC1=S | CI | 0 |
CCN1C(=O)CSC1=S | CI | 0 |
Cc1cc(C#N)c(Nc2ccccc2[N+](=O)[O-])s1 | CI | 0 |
N#Cc1ccsc1Nc1ccccc1[N+](=O)[O-] | CM | 1 |
Cc1sc(Nc2ccccc2[N+](=O)[O-])c(C#N)c1C | CM | 1 |
Cc1ccc(Nc2sc(C)cc2C#N)c([N+](=O)[O-])c1 | CI | 0 |
Cc1cc(C#N)c(Nc2ccc(F)cc2[N+](=O)[O-])s1 | CI | 0 |
Cc1cc(C#N)c(Nc2c(C)cccc2[N+](=O)[O-])s1 | CI | 0 |
O=C1CSC(c2ccc(Cl)cc2)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 | CI | 0 |
O=C1CSC(c2ccc(Cl)cc2Cl)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 | CI | 0 |
O=C1CSC(c2ccccc2O)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 | CI | 0 |
CCOc1cc(C2SCC(=O)N2c2ccc(Oc3ccc(Cl)cc3)c(Cl)c2)ccc1O | CI | 0 |
COc1cc(C2SCC(=O)N2c2ccc(Oc3ccc(Cl)cc3)c(Cl)c2)cc(OC)c1OC | CI | 0 |
CN(C)c1ccc(C2SCC(=O)N2c2ccc(Oc3ccc(Cl)cc3)c(Cl)c2)cc1 | CI | 0 |
Clc1ccc(C=Nc2ccc(Oc3ccc(Cl)cc3)c(Cl)c2)cc1 | CI | 0 |
Clc1ccc(Oc2ccc(N=Cc3ccc(Cl)cc3Cl)cc2Cl)cc1 | CI | 0 |
Oc1ccccc1C=Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 | CI | 0 |
CCOc1cc(C=Nc2ccc(Oc3ccc(Cl)cc3)c(Cl)c2)ccc1O | CI | 0 |
COc1cc(C=Nc2ccc(Oc3ccc(Cl)cc3)c(Cl)c2)cc(OC)c1OC | CI | 0 |
CN(C)c1ccc(C=Nc2ccc(Oc3ccc(Cl)cc3)c(Cl)c2)cc1 | CI | 0 |
CC(C)CCn1[nH]c(=N)c2nc3ccccc3nc21 | CI | 0 |
CCN(CC)CCn1[nH]c(=N)c2nc3ccccc3nc21 | CI | 0 |
CCN(CC)CCn1[nH]c(=N)c2nc3cc(Cl)ccc3nc21 | CI | 0 |
N=c1[nH][nH]c2nc3ccc(C(F)(F)F)cc3nc12 | CI | 0 |
CN(C)CCn1[nH]c(=N)c2nc3cc(C(F)(F)F)ccc3nc21 | CI | 0 |
Cc1cc2nc3[nH][nH]c(=N)c3nc2cc1C | CI | 0 |
O=C(C=Cc1ccccc1)Oc1ccc(C=C2CCCCC2=O)cc1 | CI | 0 |
O=C(C=Cc1ccc(Cl)cc1)Oc1ccc(C=C2CCCCC2=O)cc1 | CI | 0 |
COc1ccc(C=CC(=O)Oc2ccc(C=C3CCCCC3=O)cc2)cc1 | CI | 0 |
O=C(C=Cc1ccc(Cl)c(Cl)c1)Oc1ccc(C=C2CCCCC2=O)cc1 | CI | 0 |
CN(C)CC1CCCC(=Cc2ccc(OC(=O)C=Cc3ccc(Cl)cc3)cc2)C1=O.Cl | CI | 0 |
CN(C)CC1CCCC(=Cc2ccc(OC(=O)C=Cc3ccc(Cl)c(Cl)c3)cc2)C1=O.Cl | CI | 0 |
COC(=O)Cc1c(C2C(CC(=O)OC)c3ccccc3N2C(=O)C(F)(F)F)[nH]c2ccccc12 | CI | 0 |
COC(=O)Cc1c(C2Nc3ccccc3C2CC(=O)OC)[nH]c2ccccc12.Cl | CI | 0 |
COC(=O)Cc1c(C2C(CC(=O)OC)c3ccccc3N2C(C)=O)[nH]c2ccccc12 | CI | 0 |
COC(=O)C(Cc1c(C2Nc3ccccc3C2CC(NC(C)=O)C(=O)OC)[nH]c2ccccc12)NC(C)=O | CI | 0 |
COC(=O)C(Cc1c(C2Nc3ccccc3C2CC(NC(=O)CNC(C)=O)C(=O)OC)[nH]c2ccccc12)NC(=O)CNC(C)=O | CI | 0 |
CC(=O)N1c2ccccc2C(C)C1c1[nH]c2ccccc2c1C | CI | 0 |
N#Cc1c(N)nc(-c2ccc(Cl)cc2)c2c1-c1ccccc1S(=O)(=O)CC2 | CI | 0 |
Cc1ccc2c(c1)-c1c(C#N)c(N)nc(-c3ccccc3)c1CCS2(=O)=O | CI | 0 |
COc1cccc(-c2nc(N)c(C#N)c3c2CCS(=O)(=O)c2ccc(C)cc2-3)c1 | CI | 0 |
Cc1ccc2c(c1)-c1c(C#N)c(N)nc(-c3ccc(Cl)cc3)c1CCS2(=O)=O | CI | 0 |
COc1ccc(-c2nc(N)c(C#N)c3c2CCS(=O)(=O)c2ccc(C)cc2-3)cc1OC | CI | 0 |
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