smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CN(C)C=CC(C=CN(C)C)=CC=[N+](C)C.[O-][Cl+3]([O-])([O-])O | 0 |
Nn1c(=O)n(Cc2ccccc2)n(-c2ccccc2)c1=O | 0 |
CNC(=O)NCCN1N=C(C)C(=Cc2ccccc2)CC1=O | 0 |
C1CCCCc2nc3c(nc2CCC1)c1nc2c(nc1c1nc4c(nc31)CCCCCCCC4)CCCCCCCC2 | 0 |
COc1ccc2c(c1Oc1ccccc1)C13CCN(C)C(C2)C12C=CC(CC2C(C)(C)O)C3 | 0 |
O=c1ccccc2c(C=Cc3ccccc3)nn(-c3ccccc3)c12 | 0 |
CCCCCCCCc1cc2c(O)c(c1)Cc1cc(CCCCCCCC)cc(c1O)Cc1cc(CCCCCCCC)cc(c1O)Cc1cc(CCCCCCCC)cc(c1O)Cc1cc(CCCCCCCC)cc(c1O)Cc1cc(CCCCCCCC)cc(c1O)C2 | 0 |
O=C(O)C1C(c2ccccc2)C=CC(c2ccccc2)C1C(=O)O | 0 |
CC(C)C1=CC2=CC=C3C(C)(C)CC(=O)OC3(C)CC2=C(O)C1=O | 0 |
CC(=O)OC1=C2CC3(C)OC(=O)CC(C)(C)C3=CC=C2C=C(C(C)C)C1=O | 0 |
CC(=O)Oc1c(C(C)C)cc2c(c1OC(C)=O)CC1(C)OC(=O)CC(C)(C)C1=CC2 | 0 |
CC(=O)Oc1c(C(C)C)cc2c(c1OC(C)=O)CC1(C)OC(=O)CC(C)(C)C1(OC(C)=O)C=C2 | 0 |
CC(=O)OC1CC2C(C)(C)C(=O)C=CC2(C)C2CCC3(C)C(=CC(=O)C3c3ccoc3)C12C | 0 |
CC(=O)OC1CC2C(C)(C)C(=O)C=CC2(C)C2CCC3(C)C(c4ccoc4)OC(=O)C4OC43C12C | 0 |
CCCCCCC(O)CCCC(O)C1CCC(C2CCC(C(O)CCCCCCCCCCCCC3=CC(C)OC3=O)O2)O1 | 0 |
C=C(C)C1CC=C(C)C(O)(C2(O)CC(C(=C)C)CC=C2C)C1 | 0 |
CCC(C)N(CCN)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1.Cl | 0 |
CC1=CCCC2(C)C(CCC2C(C)C=CC(C)C)c2ccc(cc2C(=O)O)CC(O)CC1 | 0 |
CC(=O)OC1CCC(C)=CCCC2(C)C(CCC2C(C)C=CC(C)C)c2ccc(cc2C(=O)O)C1 | 0 |
N#CC(NCCc1ccccc1)c1ccccc1 | 0 |
N#CC(NC12CC3CC(CC(C3)C1)C2)c1ccccc1 | 0 |
COc1ccc(C(C#N)NC23CC4CC(CC(C4)C2)C3)cc1OC | 0 |
N#CC(NC12CC3CC(CC(C3)C1)C2)c1ccc2c(c1)OCO2 | 0 |
COc1ccc(C(C#N)NC23CC4CC(CC(C4)C2)C3)cc1 | 0 |
COc1cccc(C(C#N)NC23CC4CC(CC(C4)C2)C3)c1 | 0 |
O=c1nc(-c2ccccc2)c2c3c(cccn13)CCC2 | 0 |
Nc1nc(Cl)cc(NCCCCCNc2cc(Cl)nc(N)n2)n1 | 0 |
Nc1nc(Cl)cc(NCCCCCCNc2cc(Cl)nc(N)n2)n1 | 0 |
Nc1nc(Cl)cc(NCCCCCCCCNc2cc(Cl)nc(N)n2)n1 | 0 |
Nc1nc(Cl)cc(NCCCCCCCCCCNc2cc(Cl)nc(N)n2)n1 | 0 |
CCn1c2ccccc2c2c3c(cc(C)cc31)c1ccccc1[n+]2CC.[I-] | 0 |
O=C1CCCC1=Cc1ccccc1 | 0 |
Cc1ccc(C(=O)ON=C2CCCCC2=Cc2ccccc2)cc1 | 0 |
O=C(ON=C1CCCCC1=Cc1ccccc1)c1ccc(Cl)cc1 | 0 |
O=C(ON=C1CCCCC1=Cc1ccccc1)c1ccc(Cl)c(Cl)c1 | 0 |
ON=C1CCCC1=Cc1ccccc1 | 0 |
Cc1ccc(S(=O)(=O)ON=C2CCCC2=Cc2ccccc2)cc1 | 0 |
COc1ccc(C(=O)ON=C2CCCCC2=Cc2ccccc2)cc1 | 0 |
O=C1CCCCC1=Cc1ccc(Cl)c(Cl)c1 | 0 |
Cc1ccc(C=C2CCCCC2=O)cc1 | 0 |
COc1ccc(C=C2CCCCC2=O)cc1 | 0 |
Cc1ccc(C=C2CCCCC2=NO)cc1 | 0 |
ON=C1CCCCC1=Cc1ccc(Cl)c(Cl)c1 | 0 |
C[N+](C)(C)CC1CCCC(C[N+](C)(C)C)C1=NO.[I-] | 0 |
O=C(ON=C1CCCCC1=Cc1ccccc1)c1ccc([N+](=O)[O-])cc1 | 0 |
C(=C1CCCCC([n+]2ccccc2)=N1)c1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1 | 0 |
CN(C)CC1CCCCC1=NOC(=O)c1ccccc1.Cl | 0 |
C[N+](C)(C)CC1CCCC(C[N+](C)(C)C)C1O.[I-] | 0 |
O=C(ON=C1CCCC1=Cc1ccccc1)c1ccc(Cl)c(Cl)c1 | 0 |
O=C(ON=C1CCCC1=Cc1ccccc1)c1ccc(Cl)cc1 | 0 |
O=C1CCCCC(=Cc2ccccc2)N1 | 0 |
CN(C)CC1CCCCC1=NOC(=O)c1ccc(Cl)cc1.Cl | 0 |
CN(C)CC1CCCCC1=NO | 0 |
O=C1C(=Cc2ccccc2)CCC1=Cc1ccccc1 | 0 |
O=C(ON=C1CCCC1=Cc1ccccc1)c1ccc([N+](=O)[O-])cc1 | 0 |
O=C(ON=C1CCCC1=Cc1ccccc1)c1ccccc1 | 0 |
Cc1ccc(C(=O)ON=C2CCCC2=Cc2ccccc2)cc1 | 0 |
NC(=O)NN=C1CCCCC1=Cc1ccccc1 | 0 |
CN(C)CC1CCCCC1=NOC(=O)c1ccc(Cl)c(Cl)c1.Cl | 0 |
COc1ccc(C(=O)ON=C2CCCC2=Cc2ccccc2)cc1 | 0 |
Cc1ccc(C(=O)ON=C2CCCCC2CN(C)C)cc1.Cl | 0 |
COc1ccc(C(=O)ON=C2CCCCC2CN(C)C)cc1.Cl | 0 |
CN=C1SC(=Nc2ccc(N(C)C)cc2)N1C | 0 |
CN1C(=Nc2ccccc2)SC1=Nc1ccccc1 | 0 |
COc1ccc2[nH]c3c(O)nncc3c2c1 | 0 |
Cn1ncc2c(Nc3ccc(Cl)cc3)c3ccccc3nc21 | 0 |
O=C1CCC(c2ccccc2)=NN1c1nc2ccccc2s1 | 0 |
COC(CC1(OC)OC(=O)C=C1N)OC | 0 |
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21 | 0 |
CC=CC(=O)C(C)C1=CC(=O)C2=C(OC34CCC(O)C(C)(C)C3CCC(C)C4(C)C2)C1=O | 0 |
C=C1CCC2(C)C(C)CCC(O)C2(CCC=C(C)C)C1Cc1c[nH]c2ccccc12 | 0 |
C=CC(C)(C)c1cccc2[nH]c3c(c12)CC1CCC2(O)C4=CC(=O)C5OC4(CCC2(C)C31C)OC5(C)C | 0 |
CC(CO)C1=C(c2c[nH]c3ccccc23)C2C(C)CC(O)C3(C)C(C)CCC(O)C23CC1 | 0 |
COc1ccc2nc3ccccc3c(NCCCN(CCCl)CCCl)c2c1.Cl | 0 |
OCC1C(OCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)CN1Cc1ccccc1 | 0 |
CCCC(=O)OC1C(C2COC(C)(C)O2)OC2OC(C)(C)OC21 | 0 |
CCCC(=O)OCC1OC2OC(C)(C)OC2C2OC(C)(C)OC12 | 0 |
O=C1CNCCNCC(=O)Nc2ccccc2-c2ccccc2N1 | 0 |
O=C1CCC(=O)Nc2ccccc2-c2ccccc2N1 | 0 |
O=C1CCCCC(=O)Nc2ccccc2-c2ccccc2N1 | 0 |
CCN1C(=O)CCCCC(=O)Nc2ccccc2-c2ccccc21 | 0 |
CN(C)CCCN1C(=O)CCC(=O)Nc2ccccc2-c2ccccc21 | 0 |
CC(=O)Nc1ccccc1-c1ccccc1NC(C)=O | 0 |
O=C1CCCCCCCCCC(=O)Nc2ccccc2-c2ccccc2N1 | 0 |
O=C(CCl)Nc1ccccc1-c1ccccc1NC(=O)CCl | 0 |
O=C(CBr)Nc1ccccc1-c1ccccc1NC(=O)CBr | 0 |
O=c1c2ccccc2[nH]c2ccc3c(Cl)n[nH]c3c12 | 0 |
Cn1ncc2ccc3[nH]c4ccccc4c(=O)c3c21 | 0 |
COc1cccc2c(SCC(=O)Nc3ccccc3-c3ccccc3NC(=O)CSc3c4ccccc4nc4c(OC)cccc34)c3ccccc3nc12 | 0 |
CCN(CC)CSc1nc2ccccc2o1 | 0 |
CCN(CC)CSc1nc2ccccc2[nH]1.Cl | 0 |
CCN(CC)CSc1nc2ccccc2s1 | 0 |
CCN(CC)CCSc1nc2cccc([N+](=O)[O-])c2[nH]1 | 0 |
CCSc1nc2cccc([N+](=O)[O-])c2n1CC | 0 |
C=C1c2[nH]c3ccccc3c2CC(C(=O)O)N1C(O)c1ccc(S(=O)(=O)O)cc1 | 0 |
Clc1ccccc1C(n1ncc2ccccc21)n1ncc2ccccc21 | 0 |
Clc1ccccc1C(n1cc(Br)cn1)n1cc(Br)cn1 | 0 |
O=C1C2=C(NC(c3ccccc3)C(c3ccccc3)N2)C(=O)c2ccccc21 | 0 |
O=C1c2ccccc2C(=O)c2nc(-c3ccccc3)c(-c3ccccc3)nc21 | 0 |
COC1=NN2C(OC)(c3ccccc3)c3c(-c4ccccc4)sc(-c4ccccc4)c3C2(c2ccccc2)S1 | 0 |
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