smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
Cc1nc2cc(C)[nH]c(=O)n2n1 | 0 |
O=[N+]([O-])c1ccc(NN=C2CCCCC(=NNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])CS(=O)(=O)C2)c([N+](=O)[O-])c1 | 0 |
Cc1nc(O)nc(O)c1CCSSCCc1c(C)nc(O)nc1O | 0 |
CC1CC12OC(=O)N(c1cc(Cl)cc(Cl)c1)C2=O | 0 |
Cc1c(C=CC(=O)O)no[n+]1[O-] | 0 |
O=C1N(CCO)C2=CCCCC23c2[nH]c4ccccc4c2CCN13 | 0 |
N#CC=Cc1ccc([N+](=O)[O-])s1.N#CC=Cc1ccc([N+](=O)[O-])s1 | 0 |
CC(=O)SCCCn1c(=O)n(CCCSC(C)=O)c(=O)n(CCCSC(C)=O)c1=O | 0 |
CC(=O)Nc1cc2cc(N)ccc2oc1=O | 0 |
Nc1cc2cc([N+](=O)[O-])ccc2oc1=O | 0 |
Cc1ccc2c(c1)C1(C)OC(C=CC1=O)O2 | 0 |
NC(=O)C(NC=O)c1ccccc1 | 0 |
CN1C(c2ccccc2)CC(=NOCc2ccccc2)CC1c1ccccc1 | 0 |
CCCC(=O)Nc1ccc(C2=NNC(=O)C3CC23)cc1 | 0 |
O=C(O)CCCCSCCCCCCSCCCCC(=O)O | 0 |
O=C(O)CCCCCSCCCCCCSCCCCCC(=O)O | 0 |
CC(SCCCCCCSC(C)C(=O)O)C(=O)O | 0 |
O=C(O)CCSCCCCCCCCCCSCCC(=O)O | 0 |
CC(SCCCCCCCCCCSC(C)C(=O)O)C(=O)O | 0 |
O=C(O)CCSCCCCCCCCCCCCSCCC(=O)O | 0 |
CC(SCCCCCCCCCCCCSC(C)C(=O)O)C(=O)O | 0 |
COc1ccc(C2CN(C(=O)c3ccccc3)N=C(c3ccccc3)O2)cc1 | 0 |
Cc1cc2c(cc1C)Nc1oc3ccc4ccccc4c3c(=O)c1C=N2 | 0 |
CN1c2ccccc2N=Cc2c1oc1ccc3ccccc3c1c2=O | 1 |
COC1=C(c2c[nH]c3ccc(CC=C(C)C)cc23)C(=O)C(OC)=C(c2c[nH]c3ccc(CC=C(C)C)cc23)C1=O | 0 |
N[Ru-4](N)(N)(N)(N)Oc1c(O)c(=O)c1=O | 0 |
[O-][n+]1c(O)c(S)[n+]([O-])c2ccccc21 | 0 |
CC1C(=O)OCC2=C3CC(CCC3(C)C=CC2=O)C(C)C(=O)OCC2=C3CC1CCC3(C)C=CC2=O | 0 |
Cc1ccn2cc(-c3ccc(C=NNC(=N)N)cc3)[n+](C)c2c1 | 0 |
CC(=O)OCC(OC(C)=O)C(Cl)CCl | 0 |
O=NNc1cnccn1 | 0 |
c1cnn(P2(n3cccn3)=NP(n3cccn3)(n3cccn3)=NP(n3cccn3)(n3cccn3)=NP(n3cccn3)(n3cccn3)=NP(n3cccn3)(n3cccn3)=NP(n3cccn3)(n3cccn3)=N2)c1 | 0 |
O=C(O)Cc1cccc2c(=O)c(-c3ccccc3)coc12 | 0 |
CC1=C2CCCCCC2(O)OC1=O | 0 |
CC(c1ccccc1)C(O)S(=O)(=O)O | 0 |
Cn1c(=O)oc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3[N+](=O)[O-])cc21 | 0 |
CC(=O)Nc1cc2cc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)ccc2oc1=O | 0 |
CC(=O)Nc1cc2cc(NS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2oc1=O | 0 |
O=c1oc2ccccc2c2c1Sc1ccccc1N2 | 0 |
C(=NNc1nnc2c(n1)[nH]c1ccccc12)c1cccnc1 | 0 |
COc1c(O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1C(NC(C)=O)CC2 | 0 |
CCNCC.C[c-]1c(=O)n(O)c2ccccc2[n+]1=O | 0 |
COCC(O)COn1c(=O)[c-](C#N)[n+](=O)c2ccccc21 | 0 |
CC(C)(C)N1COCOC2CCCC21 | 0 |
c1ccc(CN2COCOC3CCCC32)cc1 | 0 |
CC(=O)OCC1OC([n+]2c(O)cc(=O)n3ccsc32)C(OC(C)=O)C1OC(C)=O | 0 |
O=c1cc(O)[n+](C2OC(CO)C(O)C2O)c2sccn12 | 0 |
CC(=O)OCC1OC(Nc2nncs2)C(OC(C)=O)C1OC(C)=O | 0 |
CCN(CC)CCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O | 0 |
CCN(CC)CCN1C(=O)c2cccc3cc(OC)cc(c23)C1=O | 0 |
CCN(CC)CCN1C(=O)c2cccc3c(N)c(OC)cc(c23)C1=O | 0 |
Cc1oc2c(c(C)nn2-c2ccccc2)c(=O)c1Cl | 0 |
CC(=O)N(O)C(C)=O | 0 |
COC(=O)C1=C(C=CC(C)=O)NC(C)=C(C(=O)OC(C)C)C1c1ccccc1Cl | 0 |
CC(N1CCS(=O)(=O)CC1)P(=O)(O)O | 0 |
N#Cc1c(-c2ccccc2)c(-c2ccccc2)nn(CC(=O)O)c1=O | 0 |
N#Cc1c(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)nn(CCOC(=O)CCC(=O)O)c1=O | 0 |
N#Cc1c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)nn(CCO)c1=O | 0 |
N#Cc1c(-c2ccc(Cl)c(Cl)c2)c(-c2ccc(Cl)c(Cl)c2)nn(CCO)c1=O | 0 |
CN1C(=O)CCCCCCCCCCSc2ccccc21 | 0 |
CC(C)(C)c1cc(C(O)(C(F)(F)F)C(F)(F)F)c(S)c(C(O)(C(F)(F)F)C(F)(F)F)c1 | 0 |
OCCN1CCOC(O)(c2cccc(C(F)(F)F)c2)C1 | 0 |
CC1CC(Nc2ccc(NC3=CC(=O)OC(C)C3)cc2)=CC(=O)O1 | 0 |
COc1ccc(N2CCCSC2=S)cc1 | 0 |
NC(=O)c1oc([N+](=O)[O-])c(-c2ccccc2)c1-c1ccccc1 | 0 |
CCOC(=O)c1cn(C)c2c1C(=O)C(C(=O)OCC)CC(=O)N2 | 0 |
O=C(O)c1nn(-c2ccccc2-c2nnc(O)nc2O)c(=O)[nH]c1=O | 0 |
Cn1nnc2c(C(N)=O)ncn2c1=O | 0 |
O=[N+]([O-])c1ccc(C=C2C=CN(CCO)C=C2)cc1 | 0 |
CC[Sn](CC)(SCCS(=O)(=O)O)SCCS(=O)(=O)O.N=C(N)N | 0 |
CCCC[Sn](CCCC)(SCCS(=O)(=O)O)SCCS(=O)(=O)O.N=C(N)N | 0 |
C[Sn](C)(SCCS(=O)(=O)O)SCCS(=O)(=O)O | 0 |
CC[Sn](CC)(SCCS(=O)(=O)O)SCCS(=O)(=O)O | 0 |
CCCC[Sn](CCCC)(SCCS(=O)(=O)O)SCCS(=O)(=O)O | 0 |
CC(=NNC(=S)N1CCC(C2CCN(C(=S)NN=C(C)c3ccccn3)CC2)CC1)c1ccccn1 | 0 |
CSC(=NN=C(C)c1ccccn1)SSC(=NN=C(C)c1ccccn1)SC | 0 |
C1COCCOCCOCCOCCOCCO1.Cl[Sn](Cl)(c1ccccc1)c1ccccc1 | 0 |
C1COCCOCCOCCOCCOCCO1.C[Sn](C)(Cl)Cl | 0 |
COC(=O)NC1C(C)OC(OC2CC=C(C)C3C=CC4C(OC5CC(OC6CC(O)C(OC7CC(O)C(OC)C(C)O7)C(C)O6)C(O)C(C)O5)C(C)CC(C)C4C3(C)C(=O)C3=C(O)C4(CC(C)C(CO)=CC4C=C2C)OC3=O)CC1(C)[N+](=O)[O-] | 0 |
Nc1nc(C=O)nc2c1ncn2C1OC(CO)C(O)C1O | 0 |
NC(=O)c1nc(C2OC(CO)C(O)C2O)cs1 | 0 |
NCCCCCC(CCN)SCC1OC(n2cnc3c(N)ncnc32)C(O)C1O | 0 |
CC1C2C1C1C3NN=CC3C2n2c(=O)n(-c3ccccc3)c(=O)n21 | 0 |
CCCCN(CCCC)c1cc(=O)nc2ccccn12 | 0 |
CCN(c1ccccc1)c1cc(=O)nc2ccccn12 | 0 |
CCN(CC)c1c([N+](=O)[O-])c(=O)nc2ccccn12 | 0 |
COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1Oc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1 | 0 |
[N-]=[N+]=NCCOCn1ccc(=O)[nH]c1=O | 0 |
Cc1ccc(N=NN(C)C)cc1NC(=O)NCC(=O)OC(C)(C)C | 0 |
c1ccc2c(c1)[nH]c1c2nc2ncccn21 | 0 |
c1ccc2c(c1)[nH]c1c2nc2ccccn21 | 0 |
Cc1ccc(C2(O)c3ccccc3N=NN2C)cc1 | 0 |
CN1N=Nc2ccccc2C1(O)c1ccc(F)cc1 | 0 |
CCOCCN(CCOCC)C(=O)c1ccc2c(c1)no[n+]2[O-] | 0 |
CNC.Cn1c(=S)[nH]n(CCOc2ccccc2)c1=S | 0 |
C=C1C(=O)C23CC1C(O)C(OC(C)=O)C2C1(C)C(OC(C)=O)CC(OC(C)=O)C(C)(C)C1CC3OC(C)=O | 0 |
Cc1nc2ccnn2c(O)c1CCc1ccccc1 | 0 |
COC1=C(OC)C(=O)C(C(=O)CCCCC(=O)O)=C(C)C1=O | 0 |
Cc1nc2c(cnn2C)cc1CCc1ccccc1 | 0 |
COC(=O)C12CC3CC(CC(NC(=O)C(Cc4ccccc4)NC(=O)CN)(C3)C1)C2 | 0 |
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