smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
COc1cccc(C2(O)c3c(ccc(O)c3OC)C2OC)c1OC | CI | 0 |
NC(=O)Nc1cc(O)ccc1N=Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 | CI | 0 |
O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O | CI | 0 |
O=C(Nc1ccc(Cl)cc1Cl)C(Cl)=C1Sc2ccccc2NC1=O | CI | 0 |
CC(C)c1ccccc1NC(=O)C(Cl)=C1Sc2ccccc2NC1=O | CI | 0 |
COc1c2c3c4c(c(OC)c(=O)c5c(O)cc(OC)c(c6c(OC)cc(O)c(c1=O)c63)c54)C(OC(C)=O)=C(C)C2 | CI | 0 |
COc1c2c3c4c(c(OC)c(=O)c5c(O)c(Br)c(OC)c(c6c(OC)c(Br)c(O)c(c1=O)c36)c54)C(C(C)=O)=C(C)C2 | CI | 0 |
Nn1c(NN=C2C(=O)Nc3c(Cl)cc(Cl)cc32)n[nH]c1=S | CI | 0 |
Nn1c(NN=C2C(=O)Nc3ccccc32)n[nH]c1=S | CI | 0 |
O=C1Nc2ccccc2C1=NNC(=O)c1ccccc1O | CI | 0 |
Nc1ccccc1C(=O)NN=C1C(=O)Nc2ccccc21 | CI | 0 |
N#CC(C(=O)C(=NNc1nc(=S)[nH]n1N)C(C#N)c1ccc(Cl)cc1)c1ccc(Cl)cc1 | CI | 0 |
N#CC(C(=O)C(=NNc1nc(=S)[nH]n1N)C(C#N)c1ccccc1)c1ccccc1 | CI | 0 |
COC(=O)C(=NNC(=O)c1ccccc1O)C(C#N)c1ccccc1 | CI | 0 |
COC(=O)C(=NNC(=O)c1ccccc1O)C(C#N)c1ccc(Cl)cc1 | CI | 0 |
COC(=O)C(=NNc1nnc(C)n1N)C(C#N)c1ccc(Cl)cc1 | CI | 0 |
COC(=O)C(=NNc1nnc(C)n1N)C(C#N)c1ccccc1 | CI | 0 |
COC(=O)C(=NNc1nc(=S)[nH]n1N)C(C#N)c1ccc(Cl)cc1 | CI | 0 |
COC(=O)C(=NNc1nc(=S)[nH]n1N)C(C#N)c1ccccc1 | CI | 0 |
Cc1nnc(NN=C2C(=O)Nc3ccccc32)n1N | CI | 0 |
Cc1nnc(NN=C2C(=O)Nc3c(Cl)cc(Cl)cc32)n1N | CI | 0 |
Cc1c(Cl)ccc2c1NC(=O)C2(O)CC(=O)c1cccc2ccccc12 | CI | 0 |
O=C(CC1(O)C(=O)Nc2c(Cl)cc(Cl)cc21)c1cccc2ccccc12 | CI | 0 |
Cc1nnc(NN=C(C(=O)C(C#N)c2ccc(Cl)cc2)C(C#N)c2ccc(Cl)cc2)n1N | CI | 0 |
Cc1nnc(NN=C(C(=O)C(C#N)c2ccccc2)C(C#N)c2ccccc2)n1N | CI | 0 |
O=C1c2ccccc2CC1C1(O)C(=O)Nc2c(Cl)cc(Cl)cc21 | CI | 0 |
Cc1c(Cl)ccc2c1NC(=O)C2(O)C1Cc2ccccc2C1=O | CI | 0 |
O=C1CNC(=O)c2c(ncn2C2OC(CO)CC2O)N1 | CI | 0 |
O=C1CNC(=O)c2c(ncn2C2OC(CO)C(O)C2O)N1 | CI | 0 |
[O+]#C[Cr](C#[O+])(C#[O+])(C#[O+])(C#[O+])[PH]1(c2ccccc2)C2C=CC=CC1C=C2 | CI | 0 |
C1=CC2C=CC(C=C1)P2c1ccccc1 | CI | 0 |
CC(C)Cc1cnc(CC(C)C)c(-c2cc3ccccc3[nH]2)n1 | CI | 0 |
Cc1cnc(C)c(-c2cc3ccccc3[nH]2)n1 | CI | 0 |
c1ccc(P(CCP(c2ccccc2)c2ccccc2)CCP(c2ccccc2)c2ccccc2)cc1 | CI | 0 |
[Pt].c1ccc(P(CCP(c2ccccc2)c2ccccc2)CCP(c2ccccc2)c2ccccc2)cc1 | CI | 0 |
O=C([OH+][Mo+2]1234(C#[O+])(C#[O+])(C#[O+])C5=C1[C-]2C3=C54)C(F)(F)F | CI | 0 |
CS[CH-][Mo+2]1234(C#[O+])(C#[O+])(C#[O+])C5=C1[C-]2C3=C54 | CI | 0 |
C#CCNC(=O)NC(CCCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 | CI | 0 |
C#CCN(N=O)C(=O)NC(CCCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 | CI | 0 |
Nc1c(S(=O)(=O)O)cc(S(=O)(=O)O)c2ccc(N=Nc3ccc(CCc4ccc(N=Nc5ccc6c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c6c5O)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)c(O)c12.[NaH] | CA | 1 |
Nc1c(N=Nc2ccc(CCc3ccc(N=Nc4cc(S(=O)(=O)O)c5cccc(S(=O)(=O)O)c5c4N)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)cc(S(=O)(=O)O)c2cccc(S(=O)(=O)O)c12.[NaH] | CA | 1 |
CC12COC(C)(CC(S(=O)(=O)c3ccccc3)C1)O2 | CI | 0 |
CCC1OC2(C)CC(S(=O)(=O)c3ccccc3O)CC1O2 | CI | 0 |
O=C1CC23CCCC2(C1)CC(=O)C3 | CI | 0 |
COC(=O)C1C(=O)C(C(=O)OC)C23C(C)CCC12C(C(=O)OC)C(=O)C3C(=O)OC | CI | 0 |
CCOc1ccc(NC(=O)C(CC(=O)c2c[n+]([O-])c3ccccc3[n+]2[O-])=NOCCCc2ccccc2)cc1 | CI | 0 |
Cc1cc2c(cc1C)[n+]([O-])c(C(=O)CC(=NOCCCc1ccccc1)C(=O)Nc1cc(Cl)ccc1Cl)c(C)[n+]2[O-] | CI | 0 |
Cc1c(C(=O)CC(=NNC(=O)C[n+]2ccccc2)C(=O)Nc2ccccc2)[n+]([O-])c2ccccc2[n+]1[O-].[Cl-] | CI | 0 |
Cc1ccc(NC(=O)C(CC(=O)c2c[n+]([O-])c3ccccc3[n+]2[O-])=NNC(=O)C[n+]2ccccc2)cc1.[Cl-] | CI | 0 |
CC(C)(C)CC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)CC(C)(C)C)cc(c1O)Cc1cc(C(C)(C)CC(C)(C)C)cc(c1O)Cc1cc(C(C)(C)CC(C)(C)C)cc(c1O)Cc1cc(C(C)(C)CC(C)(C)C)cc(c1O)C2 | CI | 0 |
COCCN(CCOC)C(=O)COc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCC(=O)N(CCOC)CCOC)Cc1cc(C(C)(C)C)cc(c1OCC(=O)N(CCOC)CCOC)Cc1cc(C(C)(C)C)cc(c1OCC(=O)N(CCOC)CCOC)Cc1cc(C(C)(C)C)cc(c1OCC(=O)N(CCOC)CCOC)C2 | CI | 0 |
CCN(CC)c1c(C)nnc2c(C)c(-c3ccccc3)nn12 | CI | 0 |
COc1cnnc2c(C)c(-c3ccccc3)nn12 | CI | 0 |
COc1ccc2cc3c4cc(OC)c(OC)cc4ccn3c2c1 | CI | 0 |
COc1cc2ccn3c4cc(OC)c(OC)cc4cc3c2cc1OC | CI | 0 |
COc1ccc2cc3n(c2c1)CCc1cc(OC)c(OC)cc1-3 | CI | 0 |
COc1cc2c(cc1OC)-c1cc3cc(OC)c(OC)cc3n1CC2 | CI | 0 |
COc1ccc2c(c1)N1CCc3cc(OC)c(OC)cc3C1C2 | CI | 0 |
COc1cc2c(cc1OC)C1Cc3cc(OC)c(OC)cc3N1CC2 | CI | 0 |
COc1ccc(C=Cc2nc(=S)[nH][nH]2)cc1OC | CI | 0 |
S=c1nc(C=Cc2ccc(Cl)c(Cl)c2)[nH][nH]1 | CI | 0 |
CC(=O)OC1CC(C)=CC2OC(=O)C3(C)OC23C(O)C2C3(C)OC3CC(OC(C)=O)C2(C)C1OC(C)=O | CI | 0 |
CCCC(=O)OC1C(OC(C)=O)CC(C)=CC2OC(=O)C3(C)OC23C(O)C2C3(C)OC3CC(OC(C)=O)C12C | CI | 0 |
CC1CC2OC(=O)C(C)C2CC2(C)C(O)CC(O)C12 | CI | 0 |
CC(=O)OC1CC(OC(C)=O)C2(C)CC3C(CC(C)C12)OC(=O)C3C | CI | 0 |
COc1ccc(CC2(Cc3ccc(OC)cc3)CCOC2=O)cc1 | CI | 0 |
O=C1OCCC1(Cc1ccc(Cl)cc1)Cc1ccc(Cl)cc1 | CI | 0 |
C#Cc1cccc(N2C(=O)CCC2=O)c1 | CI | 0 |
Nc1cc(Cl)ccc1N1C(=O)CCC1=O | CI | 0 |
N#CC(c1ccccn1)c1nc2ccccc2[nH]1 | CI | 0 |
Cn1c(C(C#N)c2ncccc2[N+](=O)[O-])nc2ccccc21 | CI | 0 |
O=C1CCC(c2nc3ccccc3o2)C(=O)N1 | CI | 0 |
O=C1CCC(c2nc3cc(Cl)ccc3o2)C(=O)N1 | CI | 0 |
O=C1NC(=O)C2C1N(Cc1ccccc1)C(=O)N2Cc1ccccc1 | CI | 0 |
O=C1C2C(C(=O)N1O)N(Cc1ccccc1)C(=O)N2Cc1ccccc1 | CI | 0 |
O=c1c(=Cc2c(O)ccc3ccccc23)sc2nc3ccccc3n12 | CI | 0 |
O=c1c(=Cc2cccc3ccccc23)sc2nc3ccccc3n12 | CI | 0 |
CCOC(=O)C1Sc2ccccc2N=C1C | CI | 0 |
CCOC(=O)CC1=Nc2ccccc2SC1 | CI | 0 |
CC(C)(C)OC(=O)N1CCCCC(CCCC#Cc2ccccc2)C1=O | CI | 0 |
O=C1NCCCCC1CCCC#Cc1ccccc1 | CI | 0 |
CC(=O)NC1C(=O)N(C(COCc2ccccc2)c2ccccc2)C1COC(C)(C)C | CI | 0 |
CC(C)(C)OCC1N(C(COCc2ccccc2)c2ccccc2)C(=O)C1(C)C | CI | 0 |
NC1=c2nc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)nc2=NS(=O)(O)=N1 | CI | 0 |
NC1=c2nc(-c3ccccc3)c(-c3ccccc3)nc2=NS(=O)(O)=N1 | CI | 0 |
c1ccc([N+]2=N[NH+](c3ccccc3)[Mo+2]23456C2=C3[C-]4C5=C26)cc1 | CI | 0 |
[O+]#[N+][Mo+2]12345([I-])(C6=C1[C-]2C3=C64)[N+](c1ccccc1)=N[NH+]5c1ccccc1 | CI | 0 |
Cn1c2c(c3ccccc31)CCN(CCCCN1CCN(c3ccccc3)CC1)C2=O | CI | 0 |
Cn1c2c(c3ccccc31)CCN(CCCCN1CCN(c3cccc(Cl)c3)CC1)C2=O | CI | 0 |
CN(C)CCCCN1CCc2c(n(C)c3ccccc23)C1=O | CI | 0 |
CN(C)CCCCN1CCc2c(n(C)c3ccccc23)C1=O.Cl | CI | 0 |
Cl.Cn1c2c(c3ccccc31)CCN(CCCN1CCN(c3ccccc3)CC1)C2=O | CI | 0 |
Cn1c2c(c3ccccc31)CCN(CCCN1CCN(c3cccc(Cl)c3)CC1)C2=O | CI | 0 |
Cn1c2c(c3ccccc31)CCN(CCN1CCN(c3ccccc3)CC1)C2=O | CI | 0 |
Cn1c2c(c3ccccc31)CCN(CCN1CCN(c3cccc(Cl)c3)CC1)C2=O | CI | 0 |
CCCC[Sn]1(CCCC)OC(=O)c2cccnc2S1 | CI | 0 |
CCCCCCCC[Sn]1(CCCCCCCC)OC(=O)c2cccnc2S1 | CI | 0 |
CCCC[Sn]1(CCCC)OC(=O)c2cccnc2O1 | CI | 0 |
CCCCCCCC[Sn]1(CCCCCCCC)OC(=O)c2cccnc2O1 | CI | 0 |
Cc1[nH]c2ccccc2c1C1Cc2ccccc2N1C(=O)C(C#N)=Cc1ccccc1 | CI | 0 |
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