smiles stringlengths 4 580 | activity stringclasses 3 values | HIV_active int64 0 1 |
|---|---|---|
Cc1c2ccccc2c(=O)n2c(-c3ccccn3)cccc12 | CI | 0 |
CC(=O)OCC1=C(CCC#N)N2C(=O)C(NC(=O)Cc3cccs3)C2S(=O)C1 | CI | 0 |
CCC12N=C(N(C)C)CC1(O)ON=C2C | CI | 0 |
[O-]c1c2cc(-[n+]3c(-c4ccccc4)cc(-c4ccccc4)cc3-c3ccccc3)cc1COCCOCCOCCOCCOC2 | CI | 0 |
c1cnc2c(c1)-n1cccc1C1(CCOCC1)NN2 | CI | 0 |
COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O | CI | 0 |
CCc1c(Cc2[nH]c(Cc3[nH]c(C=O)c(C)c3CC)c(CC)c2CC)[nH]c(C=O)c1C | CI | 0 |
COC(=O)C(c1ccc(OC)cc1)N1C(=O)C(NC(=O)c2ccccc2)C1C(C)O | CI | 0 |
Cc1c(N)c(C#N)c2n(C)c3ncccc3n2c1=O | CI | 0 |
CC(=O)OCC1OC(N2C(=O)C(Oc3ccccc3)C2C=Cc2ccccc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
CC(=O)OCC1OC(N2C(=O)C(Oc3ccccc3)C2c2ccccc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
CCOC(=O)C(Cc1c[nH]c2cc([N+](=O)[O-])ccc12)NS(=O)(=O)c1ccc2ccccc2c1 | CI | 0 |
Cc1ccc(C(=O)N2CCCCC2)cc1N=NN(C)C | CI | 0 |
Cc1ccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1N=NN(C)C | CI | 0 |
Cc1ccc(C(=O)N(C2CCCCC2)C2CCCCC2)cc1N=NN(C)C | CI | 0 |
Cc1ccc(C(=O)NC2CCCCC2)cc1N=NN(C)C | CI | 0 |
CCCN(CCC)C(=O)Cc1c2n(c3ccccc13)CCCc1ccccc1-2 | CI | 0 |
CC1C=C(CCCCCCCCCCCCC(O)C2CCC(C3CCC(C(O)CCCCCCCCCCCCC4=CC(C)OC4=O)O3)O2)C(=O)O1 | CI | 0 |
Cc1nc(N2N=C(c3ccc(Cl)cc3)CCC2=O)sc1[N+](=O)[O-] | CI | 0 |
CCOC(=O)C(C#N)=CC=C1C=CNC2=NCCN12 | CI | 0 |
CC1CCC2C(C3OC(=O)CC4CCC(C)C43)C(=O)OC(C3=CCCC3)C12 | CI | 0 |
O=C(c1ccc(Cl)cc1)c1cnc(Nc2ccccc2Cl)s1 | CI | 0 |
O=P1(OCC(F)(F)C(F)F)Oc2ccccc2O1 | CI | 0 |
Cc1cn2c(=O)c3ccccc3nc2s1 | CI | 0 |
NC(=O)c1ncn(C2OC(CO)C(O)C2O)c1NC(=S)NC(=O)c1ccccc1 | CI | 0 |
Cc1nc2cc(Nc3ccccc3C(=O)O)ccc2s1 | CI | 0 |
CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC1C(O)OC(CO)C(O)C1O | CI | 0 |
c1ccc2[nH]c(CNc3ccc(C4C[Se]N=N4)cc3)nc2c1 | CI | 0 |
O=C1CSC(c2ccccc2)C1C(=O)c1ccc(NCc2nc3ccccc3[nH]2)cc1 | CI | 0 |
O=[N+]([O-])c1ccc(N2N=C(c3ccc(NCc4nc5ccccc5[nH]4)cc3)CC2c2ccco2)cc1 | CI | 0 |
O=[N+]([O-])c1ccc(C2CC(c3ccc(NCc4nc5ccccc5[nH]4)cc3)=NO2)cc1 | CI | 0 |
N#Cc1c(-c2ccco2)cc(-c2ccc(NCc3nc4ccccc4[nH]3)cc2)nc1N | CI | 0 |
N#Cc1c(-c2ccc(NCc3nc4ccccc4[nH]3)cc2)cc(-c2ccco2)nc1O | CI | 0 |
N=C1Nc2ccccc2Sc2ccccc21 | CI | 0 |
CC(=O)C1=C(C)NC2C=CC=CN12 | CI | 0 |
Nc1c2ccccc2nc2nccnc12 | CI | 0 |
c1ccc(-c2[nH]c(-c3ccccc3)c(-c3cnccn3)c2-c2cnccn2)cc1 | CI | 0 |
N=C1NC2=c3ccccc3=C(c3cnccn3)C2(c2cnccn2)c2ccccc21 | CI | 0 |
CCOC(=O)C1=C(O)C(=O)c2ccoc2C1=O | CI | 0 |
CCOC(=O)C1=C(O)C(=O)c2ccsc2C1=O | CI | 0 |
CC1CCC(=O)NCCCCC(=O)N1 | CI | 0 |
FC(F)(F)P1C2C=CC(CC2)C1(F)F | CI | 0 |
CC(=O)OC1CCCn2c1nc1c2C(=O)C(C)=C(N2CC2)C1=O | CI | 0 |
CC(=O)NC1=C(C)C(=O)c2c(nc3n2CCC3OC(=O)c2ccccc2)C1=O | CI | 0 |
O=C1N=CN=C2C=CC(Cl)=C(I)C12 | CI | 0 |
C1CCC(N=C2N(C3CCCCC3)C(=NC3CCCCC3)N2C2CCCCC2)CC1 | CI | 0 |
CCOC(=O)N1C=NC23C(c4ccccc4)C(c4ccccc4)C12C(=O)N(C)C(=O)N3C | CI | 0 |
CC(CCC1SC1(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3 | CI | 0 |
CC(=CCCC=C(C)CCC=C(C)CCC1SC1(C)C)CCC=C(C)CCC1OC1(C)C | CI | 0 |
Cc1c(C=NN(C)C)oc2c1cc(O)c1ncccc12 | CI | 0 |
C=CCN1COc2c(cc3c4c(cccc24)C(=O)O3)C1 | CI | 0 |
N=c1[nH]c2c(O)nc(N)nc2n1Cc1ccccc1 | CI | 0 |
CSc1nc(O)c2nc(C)c(=O)n(C3OCC(OC(C)=O)C(OC(C)=O)C3OC(C)=O)c2n1 | CI | 0 |
CC(=O)OCC1OC(n2c(=O)[nH]c(=O)c3[nH]nnc32)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
Cc1nc2c(=O)[nH]c(=O)n(C)c2nc1O.c1ccncc1 | CI | 0 |
N=c1ccn(C2CC(CO)C(CO)C2)c(=O)[nH]1 | CI | 0 |
COC(=O)C(=CCC(N=C(c1ccccc1)c1ccccc1)C(=O)OC)N=C(c1ccccc1)c1ccccc1 | CI | 0 |
CC1OC(OP(=O)(OCc2ccccc2)OCc2ccccc2)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1I | CI | 0 |
CCCC(C(=O)OC)C1N=C(NC#N)N(Cc2ccccc2)C1=O | CI | 0 |
CC1(C)C(=O)C(C)(C)C1=S | CI | 0 |
O=C1C(Cl)C2c3cc4ccccc4nc3Oc3ccccc3N12 | CI | 0 |
CCOC(=O)C1CSCC(C(=O)OC)N1 | CI | 0 |
CCOC(=O)c1cc2c(OCc3ccccc3)c(OC)cc3c2c(n1)N(c1ccc(OC)cc1)C(C)C3 | CI | 0 |
C=Cc1c(-c2ccccc2)cnc2[nH]c3ccccc3c12 | CI | 0 |
O=C1C(=Cc2cccs2)C(=O)N(CCc2ccccc2)S(=O)(=O)N1CCc1ccccc1 | CI | 0 |
O=C1C(=Cc2ccc([N+](=O)[O-])o2)C(=O)N(CCc2ccccc2)S(=O)(=O)N1CCc1ccccc1 | CI | 0 |
N=C1NS(=O)(=O)NC(=N)C1=Cc1ccc([N+](=O)[O-])o1 | CI | 0 |
O=C(C1C(c2ccccc2)N1C(c1ccccc1)c1ccccc1)C1C(c2ccccc2)N1C(c1ccccc1)c1ccccc1 | CI | 0 |
CC(=C1CCCC2(N=NCC2c2ccccc2)C1=O)c1ccccc1 | CI | 0 |
CC(C)(O)C1CCC(C)(C2C(O)CC3(C)C4CC(OC5OC(CO)C(O)C(O)C5O)C5C(C)(C)C(OC6OCC(O)C(O)C6O)CCC56CC46CCC23C)O1 | CI | 0 |
COc1c(O)c2c3c(cc(C)cc3c1C(C)C)OC2 | CI | 0 |
N#CC(=Cc1c[nH]c2ccccc12)C(=O)c1ccc(O)c(O)c1 | CI | 0 |
N#CC(=Cc1ccc2[nH]ccc2c1)C(=O)c1ccc(O)c(O)c1 | CI | 0 |
CC(NC(=O)C(C#N)=Cc1ccc2[nH]ccc2c1)c1ccccc1 | CI | 0 |
CCc1c(-c2coc(CCC(C)=Cc3ccccc3)n2)oc(OC)c(C)c1=O | CI | 0 |
O=C1CCCCC1=C1C(=O)Nc2cc(F)ccc21 | CI | 0 |
O=C1CCCCC1C1(O)C(=O)Nc2cc(F)ccc21 | CI | 0 |
O=C(CC1C(=O)c2ccccc2C1=C1C(=O)c2ccccc2C1=O)c1ccccc1 | CI | 0 |
[N-]=[N+]=NCC(O)Cn1cnc2c(NC(=O)c3ccccc3)ncnc21 | CI | 0 |
O=[N+]([O-])c1nccn1CC1OC(n2ccnc2[N+](=O)[O-])C(O)C(O)C1O | CI | 0 |
COC1=CC(=O)c2c(cc3c(c2O)-c2c(OC)cc4cc5c(c(O)c4c2OC(=O)CC(C)(O)C3)C(=O)CC(C)(O)C5)C1=O | CI | 0 |
COc1ccc(CCCN2c3ccccc3Sc3ccccc32)cc1 | CI | 0 |
CC(OC1CC(=O)CC2C(=O)C=CC(=O)C12)c1ccccc1 | CI | 0 |
COP1(OC)=[S+][Fe-4]23([S+]=P(OC)(OC)[SH+]2)([S+]=P(OC)(OC)[SH+]3)[SH+]1 | CI | 0 |
C1=c2ccccc2=C2C(=C(c3ccccc3)C(c3ccccc3)=NN2c2ccccc2)S1 | CI | 0 |
CC(C)N(C(C)C)P(OCCC#N)OC1CC(n2cnc3c(O)ncnc32)OC1COC(=O)NCCCCCCNC(=O)OC(C)(C)c1ccc(-c2ccccc2)cc1 | CI | 0 |
O=C(CSC(=S)N1CCOCC1)Nc1nc2c(s1)CCCC2 | CI | 0 |
O=C(CSC(=S)N1CCCCC1)Nc1nc2c(s1)CCCC2 | CI | 0 |
CCN(CC)C(=S)SCC(=O)Nc1nc2c(s1)CCCC2 | CI | 0 |
c1ccc2[nH]c(-c3nc4ccccc4s3)nc2c1 | CI | 0 |
c1ccc2[nH]c(-c3nc4ccccc4o3)nc2c1 | CI | 0 |
c1ccc2[nH]c(C3=NCCS3)nc2c1 | CI | 0 |
c1ccc2[nH]c(C3=NCCN3)nc2c1 | CI | 0 |
Cc1c(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)c(=O)n(-c2ccccc2)n1C | CI | 0 |
CCn1c(SC(C)C(=O)c2c(C)n(C)n(-c3ccccc3)c2=O)nc2ccccc2c1=O | CI | 0 |
c1ccc(Nc2nnc(CSc3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)s2)cc1 | CI | 0 |
CCNc1nnc(CSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)s1 | CI | 0 |
CC(C)C(Sc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)c1n[nH]c(=S)n1-c1ccccc1 | CI | 0 |
CCn1c(CSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)n[nH]c1=S | CI | 0 |
C1CSCCCSCCCSCCCSCCCSC1 | CI | 0 |
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