smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
N=c1[nH]nc(-c2ccccc2O)o1 | CI | 0 |
CN(C)c1ccc(C=C2C=CC=C2)cc1 | CI | 0 |
COc1cc(N(C)C)c(OC)cc1C=C1C=CC=C1 | CI | 0 |
CNc1ccc(C=C2C=CC=C2)cc1 | CI | 0 |
CC(=O)OC1=C(C)S(=O)(=O)c2ccccc21 | CI | 0 |
NC(CC1=CS(=O)(=O)c2ccc(Cl)cc21)C(=O)O | CI | 0 |
O=C(O)C1=C(Cl)c2ccccc2S1(=O)=O | CI | 0 |
CCc1oc2ccccc2c1C(=O)c1ccc(O)cc1 | CI | 0 |
CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1 | CI | 0 |
CC(C)c1oc2ccccc2c1C(=O)c1ccc(O)cc1 | CI | 0 |
CCOC(=O)Nc1ccc2c(c1)C(=NNC(N)=S)c1ccccc1-2 | CI | 0 |
CC(=NO)c1ccc2c(c1)C(=NO)c1cc(C(C)=NO)ccc1-2 | CI | 0 |
CCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)([O-])ON=C1c2ccccc2-c2ccccc21 | CI | 0 |
CNCCC=C1c2ccccc2CCc2ccccc21 | CI | 0 |
CN(C)CCC=C1c2ccccc2CCc2ccccc21 | CI | 0 |
C[N+](C)([O-])CCC=C1c2ccccc2CCc2ccccc21 | CI | 0 |
BrCC[N+]12CC[N+](CCBr)(CC1)C2 | CI | 0 |
CC[N+]12CC[N+](CC)(CC1)C2.[O-][Cl+3]([O-])([O-])O | CI | 0 |
ClCC[N+]12CC[N+](CCCl)(CC1)C2 | CI | 0 |
Nc1ccc2c(O)c(N=Nc3ccc(-c4ccc(N=Nc5c(S(=O)(=O)O)cc6cc(S(=O)(=O)O)c(N=Nc7cc(Cl)ccc7Cl)c(N)c6c5O)cc4)cc3)c(S(=O)(=O)O)cc2c1 | CI | 0 |
Nc1ccc2cc(S(=O)(=O)O)c(N=Nc3ccc(-c4ccc(N=Nc5c(S(=O)(=O)O)cc6cc(S(=O)(=O)O)c(N=Nc7cccc([N+](=O)[O-])c7)c(N)c6c5O)cc4)cc3)c(O)c2c1 | CM | 1 |
Nc1c(N=Nc2ccc(-c3ccc(N=Nc4c(S(=O)(=O)O)cc5cc(S(=O)(=O)O)c(N=Nc6ccccc6)c(O)c5c4N)cc3)cc2)ccc2c(S(=O)(=O)O)cccc12 | CI | 0 |
COc1ccc(C2=C(c3ccccc3)C(=O)C(c3ccccc3)=C2c2ccccc2)cc1 | CI | 0 |
Cc1ccc(C2=C(c3ccc(C)cc3)C(c3ccc(C)cc3)=C(c3ccc(C)cc3)C2=O)cc1 | CI | 0 |
Cc1ccc(C2=C(c3ccccc3)C(=O)C(c3ccccc3)=C2c2ccc(C)cc2)cc1 | CI | 0 |
COc1cccc(C2CCCC(C#N)C2=N)c1OC | CI | 0 |
CC1(c2ccccc2)CCCCC1=NNC(N)=O | CM | 1 |
NC(=O)NN=C1CCCCC1c1ccccc1 | CI | 0 |
COC(=O)C1c2cc3c(c(O)c2C(OC2OC(C)C(OC)C(C)(OC)C2OC)CC1(C)O)C(=O)c1c(O)cc2c(c1C3=O)OC1OC2(C)C(O)C(N(C)C)C1O | CI | 0 |
COC1C(C)OC(OC2CC(C)(O)C(C(=O)O)c3cc4c(c(O)c32)C(=O)c2c(O)cc3c(c2C4=O)OC2OC3(C)C(O)C(N(C)C)C2O)C(OC)C1(C)OC | CI | 0 |
COC1C(C)OC(OC2CC(C)(O)Cc3cc4c(c(O)c32)C(=O)c2c(O)cc3c(c2C4=O)OC2OC3(C)C(O)C(N(C)C)C2O)C(OC)C1(C)OC | CI | 0 |
N=C(N)NN=C1C=C(O)C(=NNC(=N)N)C=C1O | CI | 0 |
CCCCCCCCCCCC1=C(O)C(=NCCN)C=C(O)C1=NCCN | CI | 0 |
CCCCCCCCCCCC1=C(O)C(=NCCS)C=C(O)C1=NCCS | CI | 0 |
Cn1c(=O)c2ncnnc2n(C)c1=O | CI | 0 |
Cn1c(=O)[nH]c2nncnc2c1=O | CI | 0 |
CCn1c(=O)c2ncnnc2n(CC)c1=O | CI | 0 |
COc1cc(CC2c3cc(OC)c(OC)cc3CCN2C)c(Oc2cc3c(cc2OC)-c2c(OC)c(OC)cc4c2C(C3)N(C)CC4)cc1OC | CI | 0 |
COc1cc(CC2c3cc(OC)c(OC)cc3CCN2C)c(Oc2cc3c(cc2OC)-c2c(OC)c(OC)c(OC)c4c2C(C3)N(C)CC4)cc1OC | CI | 0 |
COc1cc(CC2c3cc(OC)c(OC)cc3CCN2C)c(Oc2cc3c(cc2OC)-c2c(O)c(OC)cc4c2C(C3)N(C)CC4)cc1OC | CI | 0 |
CC(=O)OCC1OC(n2ncc(=O)[nH]c2=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
O=c1cnn(C2OC(CO)C(F)C2F)c(=O)[nH]1 | CI | 0 |
O=c1cnn(C2OC(C(O)CO)C(O)C2O)c(=O)[nH]1 | CI | 0 |
COc1cc2c(cc1O)CC1c3c(cc(O)c(OC)c3-2)CCN1C | CI | 0 |
COc1cc2c3c(c1OC)-c1cc(O)ccc1CC3NCC2 | CI | 0 |
COc1ccc2c(c1O)-c1c(OC)c(OC)cc3c1C(C2)N(C)CC3 | CI | 0 |
N=c1[nH]c(=S)ss1 | CI | 0 |
CN(C)C(=S)N=c1ssc(=S)n1C | CI | 0 |
CN=c1ssc(=S)n1C(C)C | CI | 0 |
CN(C)c1ccc(C(=C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1 | CI | 0 |
COc1ccc(C(=C(c2ccc(OC)cc2)c2ccc(OC)cc2)c2ccc(OC)cc2)cc1 | CI | 0 |
N.O=C(O)c1cc(C(=C(c2cc(Cl)c(O)c(C(=O)O)c2)c2cc(Cl)c(O)c(C(=O)O)c2)c2cc(Cl)c(O)c(C(=O)O)c2)cc(Cl)c1O | CM | 1 |
C#CC1(O)CCC2C3CC(O)C45CC4CCC5(C)C3CCC21C | CI | 0 |
COC1CC2C3CCC(C(C)CO)C3(C)CCC2C2(C)CCC3CC312 | CI | 0 |
COC1CC2C3CCC(C(C)COC(C)=O)C3(C)CCC2C2(C)CCC3CC312 | CI | 0 |
O=[N+]([O-])c1cccc(S(=O)(=O)N2CCCC2)c1 | CI | 0 |
Cc1ccc(S(=O)(=O)N2CCCC2C(=O)NNC(N)=S)cc1 | CI | 0 |
Cc1ccc(S(=O)(=O)N2CC(O)CC2C(=O)O)cc1 | CI | 0 |
FC(F)(F)C(F)(F)c1nnc(C(F)(F)C(F)(F)F)o1 | CI | 0 |
CCOc1nnc(C)o1 | CI | 0 |
CN(C)C(=O)Sc1nnc(C(C)(C)C)o1 | CI | 0 |
CC1CCOS(=O)O1 | CI | 0 |
CC1(CO)COS(=O)OC1 | CI | 0 |
CCOC(=O)C1(C(=O)OCC)COS(=O)OC1 | CI | 0 |
Clc1cc(Cl)c(NN=C(c2ccccc2)c2ccccc2)c(Cl)c1 | CI | 0 |
O=[N+]([O-])c1ccc(NN=C(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1 | CI | 0 |
O=[N+]([O-])c1cc(NN=C(c2ccccc2)c2ccccc2)cc([N+](=O)[O-])c1 | CI | 0 |
Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(NC(=O)Nc4ccc5c(O)c(N=Nc6ccc7cc(S(=O)(=O)O)ccc7c6)c(S(=O)(=O)O)cc5c4)ccc3c2O)cc1 | CA | 1 |
Cc1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(NC(=O)Nc3ccc4c(O)c(N=Nc5ccc6cc(S(=O)(=O)O)ccc6c5)c(S(=O)(=O)O)cc4c3)ccc2c1O | CA | 1 |
COc1cc(N=Nc2c(S(=O)(=O)O)cc3cc(NC(=O)Nc4ccc5c(O)c(N=Nc6ccc7cc(S(=O)(=O)O)ccc7c6)c(S(=O)(=O)O)cc5c4)ccc3c2O)c(C)cc1N | CA | 1 |
NP(=O)(Nc1ccccc1)Nc1ccccc1 | CI | 0 |
CCOC(=O)NP(=O)(Nc1ccc(C)cc1)Nc1ccc(C)cc1 | CI | 0 |
CCOC(=O)NP(=O)(Nc1ccccc1)Nc1ccccc1 | CI | 0 |
Brc1ncnc2c1ncn2C1CCCS1 | CI | 0 |
Nc1ncnc2c1ncn2C1SC(CO)C(O)C1O | CI | 0 |
OCC1SC(n2cnc3c(O)ncnc32)C(O)C1O | CI | 0 |
CCCCCC1OC1CC=CCCCCCCCC(=O)O | CI | 0 |
CC1OC1C(=O)P(=O)(O)O.[NaH] | CI | 0 |
CCN(CC)C(=O)CCCCCCCCC1CO1 | CI | 0 |
C=C1C2CCC3(CCC4C5(C)CCCC4(CN(CCO)C5)C3C2)C1O | CI | 0 |
C=C1C2CCC3(CCC4C5(C)CCCC4(CN(CC)C5)C3C2)C1O | CI | 0 |
C=C1C2CCC3(CCC4C5(C)CCCC4(CN(C(C)=O)C5)C3C2)C1O | CI | 0 |
CCc1ccccc1N1CCN(C(=O)c2cc(OC)c(OC)c(OC)c2)CC1 | CI | 0 |
O=C(c1cc(Cl)ccc1Cl)N1CCN(c2cccc(Cl)c2)CC1 | CI | 0 |
O=C(c1cc(Cl)ccc1Cl)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 | CI | 0 |
CCOC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CSSCC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)OCC | CI | 0 |
NC(CSSCC(N)C(=O)NC(Cc1ccccc1)C(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O | CI | 0 |
NC(CSSCC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)O | CI | 0 |
Cn1nc(C(N)=O)c(=O)[nH]c1=O | CI | 0 |
Cc1nn(C)c(=O)[nH]c1=O | CI | 0 |
Cn1c(=O)cn[nH]c1=O | CI | 0 |
Clc1nc(Cl)nc(-c2ccccc2)n1 | CI | 0 |
CSc1nc(-c2ccccc2)nc(C(C#N)C#N)n1 | CI | 0 |
CSc1nc(O)nc(-c2ccccc2)n1 | CI | 0 |
COc1cc(OC)c2c(=O)cc(-c3ccncc3)oc2c1 | CI | 0 |
Cc1cc2c(=O)cc(-c3ccncc3)oc2c(C(=O)O)c1C | CI | 0 |
Cc1cc2c(=O)cc(-c3ccncc3)oc2c(C(N)=O)c1C | CI | 0 |
CC1=CC(C)(C)NC(=S)N1CCO | CI | 0 |
S=C1NC=CC(S)N1 | CI | 0 |
CC1=CC(S)NC(=S)N1 | CI | 0 |
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