smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CCOC(=O)c1cc(C2(O)CCN(CC(C)CC)C2=O)c(-c2cc(C)no2)[nH]1 | CI | 0 |
C=CCN1CCC(c2cc(C(=O)OCC)[nH]c2-c2cc(C)no2)C1=O | CI | 0 |
Cc1c2c(n(CCc3ccc(Cl)cc3)c1C)NN=C(C#N)S2(=O)=O | CI | 0 |
Cc1c2c(n(CCc3ccccc3)c1C)NN=C(C#N)S2(=O)=O | CI | 0 |
Cc1c2c(n(CCc3ccccc3)c1C)N(C)N=C(C#N)S2(=O)=O | CI | 0 |
CCOC(=O)c1nc2ccccc2nc1Nc1ccc(C(=O)OC)s1 | CI | 0 |
CCOC(=O)CCC(NC(=O)c1ccc(Nc2nc3ccccc3nc2C(=O)OCC)s1)C(=O)OCC | CI | 0 |
CCOC(=O)c1nc2cc(C(F)(F)F)ccc2nc1Nc1ccc(C(=O)OC)s1 | CI | 0 |
O=C1C(=Cc2ccc(OC(=O)c3ccccc3)cc2)CCCC1=Cc1ccc(OC(=O)c2ccccc2)cc1 | CI | 0 |
O=C1C(=Cc2ccc(OC(=O)c3ccc(Cl)cc3)cc2)CCCC1=Cc1ccc(OC(=O)c2ccc(Cl)cc2)cc1 | CI | 0 |
Cc1ccc(C(=O)Oc2ccc(C=C3CCCC(=Cc4ccc(OC(=O)c5ccc(C)cc5)cc4)C3=O)cc2)cc1 | CI | 0 |
CC(=NNC(=S)N1CCCCC1)C(C)=NNC(=S)N1CCCCC1 | CI | 0 |
S=C(NN=CC=NNC(=S)N1CCCCC1)N1CCCCC1 | CI | 0 |
CC(C=NNC(=S)N1CCCCC1)=NNC(=S)N1CCCCC1 | CI | 0 |
Nc1c(-c2ccccc2)c2ccc([N+](=O)[O-])cc2c(=O)n1-c1cccc(C(=O)O)c1 | CI | 0 |
COc1ccc(-c2c(N)n(-c3cccc(C(=O)O)c3)c(=O)c3cc([N+](=O)[O-])ccc23)cc1 | CI | 0 |
COc1ccc(-c2c(N)n(-c3cc(OC)cc(OC)c3)c(=O)c3cc([N+](=O)[O-])ccc23)cc1 | CI | 0 |
O=C(O)C1=C(C(=O)O)N(c2ccncc2)C(c2ccco2)=CC1c1ccccc1[N+](=O)[O-] | CI | 0 |
COC(=O)C1=C(C(=O)OC)N(c2ccncc2)C(c2ccco2)=CC1c1ccccc1[N+](=O)[O-] | CI | 0 |
O=C(O)C1=CN(c2ccncc2)C(c2ccco2)=CC1c1ccccc1[N+](=O)[O-] | CI | 0 |
CC1(C)OC(=O)N(c2ccccc2)C12C=Cc1cc([N+](=O)[O-])ccc1O2 | CI | 0 |
CC1(C)OC(=O)N(c2ccccc2)C12C=Cc1cccc([N+](=O)[O-])c1O2 | CI | 0 |
CC1(C)OC(=O)N(c2ccccc2)C12C=Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O2 | CI | 0 |
Cc1cc2c(c(C=Nc3ccc([N+](=O)[O-])cc3)c1)OC1(C=C2)Oc2ccccc2C(=O)N1C | CI | 0 |
Cc1cc2c(c(C=Nc3ccccc3O)c1)OC1(C=C2)Oc2ccccc2C(=O)N1C | CI | 0 |
Cc1cc2c(c(C=Nc3ccc(N(C)C)cc3)c1)OC1(C=C2)Oc2ccccc2C(=O)N1C | CI | 0 |
c1ccc2c(c1)NC1c3[nH]c4ccccc4c3CCC21 | CI | 0 |
CC(=O)N1c2ccccc2C2CCc3c([nH]c4ccccc34)C21 | CI | 0 |
Brc1ccc2c(c1)C1CCc3c([nH]c4ccccc34)C1N2 | CI | 0 |
Cn1c(=O)c2c(nc3n(Cc4ccccc4)c(=O)c(Br)cn23)n(C)c1=O | CI | 0 |
Cn1c(=O)c2c(nc3n(Cc4ccccc4)c(=O)c(NCCBr)cn23)n(C)c1=O | CI | 0 |
Cn1c(=O)c2c(nc3n(Cc4ccccc4)c(=O)c(NCCCBr)cn23)n(C)c1=O | CI | 0 |
Cn1c(=O)c2c(nc3[nH]c(=O)c(Br)cn32)n(C)c1=O | CI | 0 |
Cn1c(=O)c2c(nc3n(CCCCl)c(=O)ccn23)n(C)c1=O | CI | 0 |
Cn1c(=O)c2c(nc3n(CC(O)CCl)c(=O)ccn23)n(C)c1=O | CI | 0 |
Cc1[nH]c(N)c(C#N)c1Cc1ccccc1 | CI | 0 |
CCOC=Nc1[nH]c(C)c(Cc2ccccc2)c1C#N | CI | 0 |
CCOC(=O)Nc1[nH]c(C)c(Cc2ccccc2)c1C#N | CI | 0 |
COc1ccc2nc3c([N+](=O)[O-])ccc4c3c(c2c1)n(CCCN(C)C)c(=S)n4CCCN(C)C.Cl | CI | 0 |
CN(C)CCCn1c(=S)n(CCCN(C)C)c2c3ccccc3nc3c([N+](=O)[O-])ccc1c32.Cl | CI | 0 |
CN(C)CCCn1c(=S)n(CCCN(C)C)c2c3cc(O)ccc3nc3c([N+](=O)[O-])ccc1c32.Cl | CI | 0 |
CC1=NNC(=O)C1C1CC(c2c[nH]c3ccccc23)=NNC1=O | CI | 0 |
CC1=NNC(=O)C1C1CC(c2c[nH]c3ccccc23)=NN(C(N)=O)C1=O | CI | 0 |
CC1=NNC(=O)C1C1C(=O)NN=C(c2c[nH]c3ccccc23)C1Br | CI | 0 |
COC(=O)C1=CC(=O)OC1(OO)c1ccccc1 | CI | 0 |
COC(=O)C1=C(C(=O)OC)C(OO)(c2ccccc2)OC1=O | CI | 0 |
COC(=O)C1=CC(=O)OC1(OO)c1ccc(Br)cc1 | CI | 0 |
COc1nc(N(C)C)nc2c1n(C)c[n+]2C.[Cl-] | CI | 0 |
CNc1nc(OC)c2c(n1)[n+](C)cn2C.[Cl-] | CI | 0 |
COc1nc(N)nc2c1n(C)c[n+]2C.[Cl-] | CI | 0 |
Cc1ccc(NC(=O)c2ccccc2)c(=O)o1 | CI | 0 |
Cc1cc(C)c(NC(=O)c2ccccc2)c(=O)o1 | CI | 0 |
Cc1cc(C(C)(C)C)oc(=O)c1NC(=O)c1ccccc1 | CI | 0 |
CCN1C(=O)CSC1=NNC(=O)CSc1nc2ccccc2c(=O)n1CC | CI | 0 |
C=CCN1C(=O)CSC1=NNC(=O)CSc1nc2ccccc2c(=O)n1CC | CI | 0 |
CCN1C(=O)C(C)SC1=NNC(=O)CSc1nc2ccccc2c(=O)n1CC | CI | 0 |
Cc1nc2c3c(ncn2n1)Oc1c(c(-c2ccccc2)nn1-c1ccccc1)C3c1ccc(Cl)cc1 | CI | 0 |
COc1ccc(C2c3c(-c4ccccc4)nn(-c4ccccc4)c3Oc3ncn4nc(CC#N)nc4c32)cc1OC | CI | 0 |
CCOC(=O)c1nc2c3c(ncn2n1)Oc1c(c(-c2ccccc2)nn1-c1ccccc1)C3c1ccc(Cl)cc1 | CI | 0 |
N#Cc1c(Cl)c2ccccc2n2c1nc1ccccc12 | CI | 0 |
N#Cc1c(OCCF)c2ccccc2n2c1nc1ccccc12 | CI | 0 |
N#Cc1c(Cl)c2cc([N+](=O)[O-])ccc2n2c1nc1ccccc12 | CI | 0 |
N#Cc1c(=O)c2ccccc2n2c1[nH]c1ccccc12 | CI | 0 |
Cn1c2ccccc2n2c3ccccc3c(=O)c(C#N)c12 | CI | 0 |
N#Cc1c(=O)c2cc([N+](=O)[O-])ccc2n2c1[nH]c1ccccc12 | CI | 0 |
CN(C)CCON=C1C=C2CCC3C(CCC4(C)C(O)CCC34)C2(C)CC1 | CI | 0 |
CC(=O)OC1CCC2C3CCC4=CC(=NOCCN(C)C)CCC4(C)C3CCC12C.O=C(O)C(=O)O | CI | 0 |
C#CC1(O)CCC2C3CCC4=CC(=NOCCN(C)C)CCC4(C)C3CCC21C | CI | 0 |
CCCNC(=O)N(C)C(=O)N1N=C(c2ccccc2)C1c1ccccc1 | CI | 0 |
CC(C)(C)NC(=O)N1N=C(c2ccccc2)C1c1ccccc1 | CI | 0 |
COC(=O)N1N=C(c2ccccc2)C1c1ccccc1 | CI | 0 |
COc1ccc(-n2c(=O)n(C)c(=O)n2-c2ccc(OC)cc2)cc1 | CI | 0 |
COc1ccc(-n2c(=O)n(C)c(=O)n2-c2c(C)c(C)c(C)c(C)c2C)cc1 | CI | 0 |
Cc1c(C)c(C)c(-n2c(=O)n(C)c(=O)n2-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(C)c1C | CI | 0 |
OCC(O)C(O)C(O)C(C=NNc1nc(O)c2ccccc2n1)=NNc1nc(O)c2ccccc2n1 | CI | 0 |
CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(C=NNc1nc(O)c2ccccc2n1)=NNc1nc(O)c2ccccc2n1 | CI | 0 |
CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(C=NNc1nc(O)c2ccccc2n1)=NNc1nc(O)c2ccccc2n1 | CI | 0 |
COc1cc(C2OC(N)=C(C#N)C3=C2C(C)CCC3)cc(OC)c1OC | CI | 0 |
COc1ccc(C2OC(N)=C(C#N)C3=C2C(C)CCC3)cc1OC | CM | 1 |
COc1ccc(C2OC(N)=C(C#N)C3=C2CCCC3C)cc1OC | CI | 0 |
CC1CCC(=Cc2ccc(Cl)cc2)C2OC(N)=C(C#N)C(c3ccc(Cl)cc3)=C12 | CI | 0 |
COc1cc(C=C2CCC(C)C3=C(c4cc(OC)c(OC)c(OC)c4)C(C#N)=C(N)OC23)cc(OC)c1OC | CI | 0 |
COc1ccc(C=C2CCC(C)C3=C(c4ccc(OC)c(OC)c4)C(C#N)=C(N)OC23)cc1OC | CI | 0 |
CC1CCC(=Cc2ccc(Cl)cc2)c2nc(N)c(C#N)c(-c3ccc(Cl)cc3)c21 | CI | 0 |
COc1ccc(C=C2CCC(C)c3c2nc(N)c(C#N)c3-c2ccc(OC)c(OC)c2)cc1OC | CI | 0 |
COc1cc(C=C2CCC(C)c3c2nc(N)c(C#N)c3-c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC | CI | 0 |
O=C(CN1CCOCC1)c1ccc2[nH]c(=O)oc2c1 | CI | 0 |
CN(C)CCn1c(=O)oc2cc(C(=O)CN3CCOCC3)ccc21 | CI | 0 |
NC(=O)Cn1c(=O)oc2cc(C(=O)CN3CCOCC3)ccc21 | CI | 0 |
CSc1nn(C)cc2ncnc1-2 | CI | 0 |
C=CCSc1nn(CC=C)cc2ncnc1-2 | CI | 0 |
CSc1nn(C)cc2nc(C)nc1-2 | CI | 0 |
COc1ccc(N=Nc2c(=N)[nH]n3cc4c(nc23)-c2ccccc2C4)cc1 | CI | 0 |
Cc1ccc(N=Nc2c(=N)[nH]n3cc4c(nc23)-c2ccccc2C4)cc1 | CI | 0 |
N=c1[nH]n2cc3c(nc2c1N=Nc1ccccc1)-c1ccccc1C3 | CI | 0 |
N=c1[nH]n2cc3c(nc2c1N=Nc1ccc(Cl)cc1)CCCC3 | CI | 0 |
Cc1ccc(N=Nc2c(=N)[nH]n3cc4c(nc23)CCCC4)cc1 | CI | 0 |
N=c1[nH]n2cc3c(nc2c1N=Nc1ccccc1)CCCC3 | CI | 0 |
O=C(NN=Cc1cccs1)c1ccncc1 | CI | 0 |
O=C(NN=Cc1ccc([N+](=O)[O-])s1)c1ccncc1 | CI | 0 |
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