smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
C[N+](C)(C)C.Nc1ccc(C=Cc2ccc(N=Nc3ccc(C=Cc4ccc(N=Nc5ccc(C=Cc6ccc(N=Nc7ccc(C=Cc8ccc(N)cc8S(=O)(O)=[OH+])c(S(=O)(O)=[OH+])c7)cc6S(=O)(=O)[O-])c(S(=O)(O)=[OH+])c5)cc4S(=O)(=O)[O-])c(S(=O)(=O)[O-])c3)cc2S(=O)(O)=[OH+])c(S(=O)(=O)[O-])c1 | 1 |
O=S(=O)(O)c1ccc2c(c1)NN(c1ccc(C=Cc3ccc(N=Nc4ccc(C=Cc5ccc(N6Nc7ccc(S(=O)(=O)O)cc7N6)cc5S(=O)(=O)O)c(S(=O)(=O)O)c4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c1)N2.[NaH] | 1 |
O=C(O)c1ccccc1N=NNc1ccc(C=Cc2ccc(N=NNc3ccccc3C(=O)O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.[NaH] | 1 |
O=C1C=CC2OC(c3ccccc3)C(O)C2O1 | 0 |
O=C1C2C3C=C4c5ccccc5N(c5ccccc5)C4(C2C(=O)N1c1ccc(F)cc1)C1C(=O)N(c2ccc(F)cc2)C(=O)C31 | 0 |
O=C1C2C(C(=O)N1c1ccc(Br)cc1)C1([N+](=O)[O-])C=C3c4ccccc4N(c4ccccc4)C32C2C(=O)N(c3ccc(Br)cc3)C(=O)C21 | 0 |
C=CC1(CC)C(=NO)C(CC)(CC)C(=O)N1O | 0 |
CC=CC1(C)C(=NO)C(C)(CCC)C(=O)N1O | 0 |
CC(C)=CC1(C)C(=NO)C(C)(CC(C)C)C(=O)N1O | 0 |
O=C(C(=Cc1ccccc1)c1ccccc1)N1c2ccccc2CC1c1c[nH]c2ccccc12 | 0 |
CC=C(C)C(=O)N1c2ccccc2CC1c1c(C)[nH]c2ccccc12 | 0 |
O=C(C#Cc1ccccc1)N1c2ccccc2CC1c1c[nH]c2ccccc12 | 0 |
Cc1[nH]c2ccccc2c1C1Cc2ccccc2N1C(=O)C=CC=Cc1ccccc1 | 0 |
Cc1ccc2c(C3Cc4ccccc4N3C(=O)C=CC(=O)O)c(C)[nH]c2c1 | 0 |
Cc1[nH]c2ccccc2c1C1Cc2ccccc2N1C(=O)C(C#N)=Cc1ccccc1 | 0 |
CC1=Nc2ccccc2C12C(c1ccccc1)C(c1ccccc1)C(=O)N1c3ccccc3CC12 | 0 |
O=C1C(c2ccccc2Cl)C2CC=CC2N1O | 0 |
COc1ccc(C(=O)C2CCC(C(=O)O)C2)cc1 | 0 |
Oc1nc(-c2nc(O)c3ccccc3n2)nc2ccccc12 | 0 |
O=[N+]([O-])c1ccc2c(O)nc(-c3ccc(-c4nc(O)c5ccc([N+](=O)[O-])cc5n4)cc3)nc2c1 | 0 |
O=C1c2ccc([N+](=O)[O-])cc2[N+](=O)[C-]1c1ccc([C-]2C(=O)c3ccc([N+](=O)[O-])cc3[N+]2=O)cc1 | 0 |
CCCC[Sn]1(CCCC)OC(=O)c2cccnc2O1 | 0 |
CCCCCCCC[Sn]1(CCCCCCCC)OC(=O)c2cccnc2O1 | 0 |
CCCC[Sn]1(CCCC)OCc2nc(C)ccc2O1 | 0 |
CCCC[Sn]1(CCCC)ON=Cc2ccccc2O1 | 0 |
CCCC[Sn]1(CCCC)OCC(CN2CCCC2)O1 | 0 |
CCCC[Sn]1(CCCC)ON=C(c2ccccc2)C(c2ccccc2)O1 | 0 |
CCCC[Sn]1(CCCC)OC(c2ccccn2)S(=O)(=O)O1 | 0 |
CCCC[Sn]1(CCCC)OC(=O)c2cccnc2S1 | 0 |
CCCCCCCC[Sn]1(CCCCCCCC)OC(=O)c2cccnc2S1 | 0 |
CCCC[Sn]1(CCCC)OCC(c2ccccn2)CO1 | 0 |
CCCC[Sn]1(CCCC)OC(=O)c2cc(C)ccc2O1 | 0 |
CCCC[Sn]1(CCCC)OCC(C)O1 | 0 |
CCCC[Sn]1(CCCC)OCC(Cc2ccccc2)O1 | 0 |
CCCC[Sn]1(CCCC)OCC(CN2CCCCC2)O1 | 0 |
CCCC[Sn]1(CCCC)OCC(CN2CCOCC2)O1 | 0 |
CCCC[Sn]1(CCCC)OCC(CN(C)Cc2ccccc2)O1 | 0 |
CCCC[Sn]1(CCCC)OCC(C[Sn](c2ccccc2)(c2ccccc2)c2ccccc2)O1 | 0 |
CCCC[Sn](CCCC)(OC(=O)CN)OC(=O)CN | 0 |
CCCC[Sn](CCCC)(OC(=O)C(N)CSC)OC(=O)C(N)CSC | 0 |
CCCC[Sn](CCCC)(OC(=O)C1CCC(=O)N1)OC(=O)C1CCC(=O)N1 | 0 |
c1scc2c1COCCOCCOCCOCCOC2 | 0 |
c1scc2c1COCCOCCOCCOCCOCCOC2 | 0 |
c1scc2c1COCCOCCOCCOCCOCCOCCOC2 | 0 |
c1scc2c1COCCOCCOCCOCc1cscc1COCCOCCOCCOC2 | 0 |
CC(=O)OC1CC(C)C2CC2C2=C(C(O)OC2O)C1C(C)CCC=C(C)C | 0 |
Nc1c(Br)c(=O)[nH]c(=O)n1COCCO | 0 |
[N-]=[N+]=Nc1c(Br)c(=O)[nH]c(=O)n1COCCO | 0 |
Cn1c2c(c3ccccc31)CCN(CCN1CCN(c3ccccc3)CC1)C2=O | 0 |
Cn1c2c(c3ccccc31)CCN(CCN1CCN(c3cccc(Cl)c3)CC1)C2=O | 0 |
Cl.Cn1c2c(c3ccccc31)CCN(CCCN1CCN(c3ccccc3)CC1)C2=O | 0 |
Cn1c2c(c3ccccc31)CCN(CCCN1CCN(c3cccc(Cl)c3)CC1)C2=O | 0 |
CN(C)CCCCN1CCc2c(n(C)c3ccccc23)C1=O | 0 |
Cn1c2c(c3ccccc31)CCN(CCCCN1CCCCC1)C2=O | 0 |
Cn1c2c(c3ccccc31)CCN(CCCCN1CCN(c3ccccc3)CC1)C2=O | 0 |
Cn1c2c(c3ccccc31)CCN(CCCCN1CCN(c3cccc(Cl)c3)CC1)C2=O | 0 |
Cn1c2c(c3ccccc31)CCN(CCCCN1CCc3c(n(C)c4ccccc34)C1=O)C2 | 0 |
c1ccc2c3c([nH]c2c1)C1C2CCCCN2CN1CC3 | 0 |
CCC1N2CCCCC2C2c3[nH]c4ccccc4c3CCN21 | 0 |
CCCC1N2CCCCC2C2c3[nH]c4ccccc4c3CCN21 | 0 |
CC(C)C1N2CCCCC2C2c3[nH]c4ccccc4c3CCN21 | 0 |
c1ccc(C2N3CCCCC3C3c4[nH]c5ccccc5c4CCN32)cc1 | 0 |
Clc1ccccc1C1N2CCCCC2C2c3[nH]c4ccccc4c3CCN21 | 0 |
Clc1cccc(C2N3CCCCC3C3c4[nH]c5ccccc5c4CCN32)c1 | 0 |
Clc1ccc(C2N3CCCCC3C3c4[nH]c5ccccc5c4CCN32)cc1 | 0 |
O=[N+]([O-])c1ccccc1C1N2CCCCC2C2c3[nH]c4ccccc4c3CCN21 | 0 |
O=[N+]([O-])c1cccc(C2N3CCCCC3C3c4[nH]c5ccccc5c4CCN32)c1 | 0 |
O=[N+]([O-])c1ccc(C2N3CCCCC3C3c4[nH]c5ccccc5c4CCN32)cc1 | 0 |
CCN(CC)c1ccc(C2N3CCCCC3C3c4[nH]c5ccccc5c4CCN32)cc1 | 0 |
COc1cccc(C2N3CCCCC3C3c4[nH]c5ccccc5c4CCN32)c1OC | 0 |
COc1ccc(C2N3CCCCC3C3c4[nH]c5ccccc5c4CCN32)c(OC)c1 | 0 |
c1ccc(C2N3CCCCC3C3c4[nH]c5ccccc5c4CCN32)nc1 | 0 |
c1cncc(C2N3CCCCC3C3c4[nH]c5ccccc5c4CCN32)c1 | 0 |
Cc1ccc([N+]2=C[NH+](c3ccc(C)cc3)[Rh-4]345(O)[O+]=C(C(F)(F)F)[OH+][Rh-4]23(O)([OH+]C(C(F)(F)F)=[O+]4)[N+](c2ccc(C)cc2)=C[NH+]5c2ccc(C)cc2)cc1 | 0 |
Cc1ccc(S(=O)(=O)C(CC(=O)N2CCCC2)C(=O)c2ccccc2)cc1 | 0 |
COc1ccc2c(c1)CCc1c(C(C)=O)c3ccccc3n1C2 | 0 |
COC(=O)C1=C(C(=O)OC)C2(C3C(SC)=CC(C)(C)CC3S1)N(Cc1ccccc1)CCN2Cc1ccccc1 | 0 |
CSc1n[n+]2c(s1)SCCC2.[I-] | 0 |
COc1cc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)ccc1O | 0 |
CC1c2cccc(O)c2C(=O)C2=C(O)C3(O)C(=O)C(C(N)=O)=C(O)C(N(C)C)C3C(O)C21.Cl | 0 |
O=c1ccc2ccc(O)c(O)c2o1 | 0 |
O=C1CCC2(C=Nc3ccccc32)C2Cc3ccccc3N12 | 0 |
CCCS(=O)(=O)C(=C(c1ccc(Br)cc1)S(=O)(=O)CCC)c1ccc(Br)cc1 | 0 |
CC(C)CS(=O)(=O)C(=C(c1ccc(Br)cc1)S(=O)(=O)CC(C)C)c1ccc(Br)cc1 | 0 |
[O+]#C[Mo+2]12345(C#[O+])(C6=C1[C-]2C3=C64)[N+]1=Nc2ccccc2[NH+]15 | 0 |
c1ccc([N+]2=N[NH+](c3ccccc3)[Mo+2]23456C2=C3[C-]4C5=C26)cc1 | 0 |
[O+]#C[W+2]12345(C#[O+])([OH+][N+]1=C1CCCCC1)C1=C2[C-]3C4=C15 | 0 |
CC(C)=CC(C)=[N+]1[OH+][W+2]12345(C#[O+])(C#[O+])C1=C2[C-]3C4=C15 | 0 |
C=CC(C)=[N+]1[OH+][W+2]12345(C#[O+])(C#[O+])C1=C2[C-]3C4=C15 | 0 |
CC(C)=[N+]1[OH+][W+2]12345(C#[O+])(C#[O+])C1=C2[C-]3C4=C15 | 0 |
[O+]#C[V+]1234(C#[O+])(C#[O+])(C#[O+])C5=C1[C-]2C3=C54 | 0 |
[O+]#C[Fe-3](C#[O+])(C#[O+])(C#[O+])[NH+]=C(C(F)(F)F)C(F)(F)F | 0 |
CC(C)=N[W](C#[O+])(C#[O+])(C#[O+])(C#[O+])C#[O+] | 0 |
[O+]#C[Mo+]1234(C#[O+])([PH](Oc5ccccc5)(Oc5ccccc5)Oc5ccccc5)C5=C1[C-]2C3=C54 | 0 |
N#CCCN(C1=NN(C(=O)CC(=O)Nc2ccc(Cl)cc2)C(c2ccccc2)C1)c1ccc(Cl)cc1 | 0 |
COc1cccc(NC(=O)CC(=O)N2N=C(N(CCC#N)c3ccc(Cl)cc3)CC2c2ccccc2)c1 | 0 |
COc1ccc(NC(=O)CC(=O)N2N=C(N(CCC#N)c3ccc(Cl)cc3)CC2c2ccccc2)cc1 | 0 |
Cc1cccc(NC(=O)CC(=O)N2N=C(N(CCC#N)c3ccc(Cl)cc3)CC2c2ccccc2)c1 | 0 |
N#CCCN(C1=NN(C(=O)CC(=O)Nc2ccccc2Cl)C(c2ccccc2)C1)c1ccc(Cl)cc1 | 0 |
N#CCCN(C1=NN(C(=O)CC(=O)Nc2cccc(Cl)c2)C(c2ccccc2)C1)c1ccccc1Cl | 0 |
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