smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CC12CCC(=O)N1c1ccc([N+](=O)[O-])cc1N2 | 0 |
CC12CCC(=O)N1c1cc([N+](=O)[O-])ccc1N2 | 0 |
O=C1NS(=O)(=O)NC1(c1ccccc1)c1ccccc1 | 0 |
O=C(O)Cc1cccc2c(=O)c3cccc([N+](=O)[O-])c3[nH]c12.[NaH] | 0 |
O=C(O)Cc1cccc2c(=O)c3cccc([N+](=O)[O-])c3oc12.[NaH] | 0 |
Cc1cc(C)c2nccc(NCCCN(C)C)c2c1[N+](=O)[O-].Cl | 0 |
Cl.O=[N+]([O-])c1cccc2nccc(NCCCO)c12 | 0 |
COc1ccc([N+](=O)[O-])c2c(NCC(O)CO)ccnc12.Cl | 0 |
Cc1ncc([N+](=O)[O-])n1CCNC(=O)CCCn1ccnc1[N+](=O)[O-] | 0 |
CN1CCc2ccccc2C(C(=O)c2ccccc2)=C1O | 0 |
COc1cc2c(cc1OC)C(C(=O)c1cccc(OC)c1OC)C(=O)N(C)CC2 | 0 |
CN1CCc2ccccc2C(C(=O)c2ccc3c(c2)OCO3)C1=O | 0 |
COc1cccc(C(=O)C2C(=O)N(C)CCc3ccccc32)c1OC | 0 |
CN1CCc2ccccc2C(C(=O)c2ccc(Cl)cc2)C1=O | 0 |
O=C1CCCC(=O)N2c3ccc(cc3)CSCCSCc3ccc(cc3)N12 | 0 |
O=c1c2ccccc2c(=O)n2n1-c1cccc(c1)CSSCc1cccc-2c1 | 0 |
C=CCOC(=O)C1(C)C(=O)CCC1CCC=CC(C)=O | 0 |
CC(=O)C=CCCC1CCC(=O)C1(C)C(=O)OC(C)(C)C | 0 |
Cn1c(=O)c2c(nc3n2C(CCl)CO3)n(C)c1=O | 0 |
c1ccc2nc3c(nc2c1)NSN3 | 0 |
CCCC(=O)OC1C(OC(=O)CCC)C(OC(=O)CCC)C(OC(=O)CCC)C(OC(=O)CCC)C1OC(=O)CCC | 0 |
Brc1ccccc2cc(-c3ccccc3)nc1-2 | 0 |
C1=CC=C(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)CC=C1 | 0 |
OC1c2ccccc2-c2nc3cccccc-3c21 | 0 |
CCS(=O)(=O)C1(C#N)CCC1(C#N)S(=O)(=O)CC | 0 |
c1ccc(C2=NOC3C4CCC(C4)C23)cc1 | 0 |
Clc1ccc(C2=NOC3C4CCC(C4)C23)cc1 | 0 |
O=[N+]([O-])c1cccc(C2=NOC3C4CCC(C4)C23)c1 | 0 |
CC1(c2ccccc2)CC(c2cccc([N+](=O)[O-])c2)=NO1 | 0 |
Clc1ccc(C2=NOC(C3CCCCC3)C2)cc1 | 0 |
O=[N+]([O-])c1cccc(C2=NOC(C3CCCCC3)C2)c1 | 0 |
COC(=O)C1CC(c2ccc(Cl)cc2)=NO1 | 0 |
CSCC1CC(c2ccc(Cl)cc2)=NO1 | 0 |
CC1(c2ccccc2)CC(c2ccccc2)=NO1 | 0 |
CCCCC1CC(c2ccc(Cl)cc2)=NO1 | 0 |
CCCCC1CC(c2cccc([N+](=O)[O-])c2)=NO1 | 0 |
Cc1ccccc1C1CC(c2ccccc2)=NO1 | 0 |
O=[N+]([O-])c1cccc(C2=NOC3CCCC23)c1 | 0 |
O=c1c2ccccc2c(-c2ccccc2)nn1-c1c(O)nnc(-c2ccccc2)c1-c1ccccc1 | 0 |
O=C1CNNC(Cn2nc(-c3ccccc3)c3ccccc3c2=O)=N1 | 0 |
N=C1NC(=O)NN=C(Cn2nc(-c3ccccc3)c3ccccc3c2=O)N1 | 0 |
CCCN(CCC)CCc1cc(C(C)=O)n(S(=O)(=O)c2ccc(C)cc2)c1.Cl | 0 |
C=CCC1C(C(C)(C)C(C(C)=O)C(=O)C(=O)OC)OC(C(C)(C)C)N1C(=O)OC | 0 |
O=C(c1ccccc1)c1cn(N=Cc2ccccc2)c(=O)nc1-c1ccccc1 | 0 |
CC(=NOCC(O)CNC(C)C)c1ccc2c(c1)NC(=O)CS2 | 0 |
CN1CCCNC(=S)C1 | 0 |
CN1CCCn2c(nc3ccccc3c2=O)C1 | 0 |
[N-]=[N+]=Nc1nnc(CCCCc2nnc(N=[N+]=[N-])o2)o1 | 0 |
CCCCCCCCCCCCCCCCCCOP(O)(=[OH+])OC1CC[N+](C)(C)CC1 | 0 |
O=C1OC2CCCCC2C2CC34CCCCC3C(C(=O)O4)C12 | 0 |
CCOP(=O)(OCC)C(Cc1ccc(OC)cc1)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1 | 0 |
CCOC(=O)C=Cc1ccc2c(c1)OC(CO)C(c1ccc(O)c(OC)c1)O2 | 0 |
CCOC(=O)C=Cc1ccc2c(c1)OC(c1ccc(O)c(OC)c1)C(CO)O2 | 0 |
CCCCCC=C(c1cc(Cl)c(OC)c(C(=O)OCC)c1)c1cc(Cl)c(OC)c(C(=O)OCC)c1 | 0 |
CCCCCC=C(c1cc(Br)c(OC)c(C(=O)OC)c1)c1cc(Br)c(OC)c(C(=O)OC)c1 | 1 |
CCCCCC=C(c1cc(Cl)c(OC)c(C(=O)OCCC)c1)c1cc(Cl)c(OC)c(C(=O)OCCC)c1 | 0 |
CC(C)CCCC(C)C1CCC2C3CCC4CC(CCC=C(c5cc(Cl)c(O)c(C(=O)O)c5)c5cc(Cl)c(O)c(C(=O)O)c5)CCC4(C)C3CCC12C.N | 1 |
CCCCCC=C(c1cc(Cl)c(OC)c(C(=O)N(C)C)c1)c1cc(Cl)c(OC)c(C(=O)N(C)C)c1 | 0 |
CCCCCCCCCCC(c1cc(Cl)c(O)c(C(=O)O)c1)c1cc(Cl)c(O)c(C(=O)O)c1.N | 0 |
CN1C(=O)CC2(C)c3cc(C=O)ccc3N(C)C12 | 0 |
CN1C(=O)CC2(C)c3cc(O)ccc3N(C)C12 | 0 |
CN1C(=O)CC2(C)c3cc(O)cc(Br)c3N(C)C12 | 0 |
Cc1cccc(N2C(=O)C(=Cc3ccc(N(CCC#N)CCC#N)cc3C)N=C2c2cc([N+](=O)[O-])ccc2Cl)c1 | 0 |
Cc1ccc(N2C(=O)C(=Cc3ccc(N(CCC#N)CCC#N)cc3C)N=C2c2cc([N+](=O)[O-])ccc2Cl)cc1 | 0 |
COc1ccccc1N1C(=O)C(=Cc2ccc(N(CCC#N)CCC#N)cc2C)N=C1c1cc([N+](=O)[O-])ccc1Cl | 0 |
COc1ccc(N2C(=O)C(=Cc3ccc(N(CCC#N)CCC#N)cc3C)N=C2c2cc([N+](=O)[O-])ccc2Cl)cc1 | 0 |
Cc1cc(N(CCC#N)CCC#N)ccc1C=C1N=C(c2cc([N+](=O)[O-])ccc2Cl)N(c2cccc(Cl)c2)C1=O | 0 |
CC[n+]1c(C=Cc2ccc(N(CCCl)CCCl)cc2)ccc2cc(I)ccc21.[I-] | 0 |
CC[n+]1c(C=Cc2ccc(N(CCCl)CCCl)cc2)ccc2cc(Br)ccc21.[I-] | 0 |
CC[n+]1c(C=Cc2ccc(N(CCCl)CCCl)cc2)ccc2cc(NC(=O)C=Cc3ccccc3)ccc21.[I-] | 0 |
Cl.O=[N+]([O-])c1nccn1CCCNc1c2ccccc2nc2ccccc12 | 0 |
CN(C)CCNC(=O)c1cc([N+](=O)[O-])ccn1.Cl | 0 |
CN(C)CCNC(=O)c1cc([N+](=O)[O-])cn1C.Cl | 0 |
CN(C)CCNC(=O)c1cnn(C)c1[N+](=O)[O-].Cl | 0 |
CCC(C)C(NC(=O)C1CCCN1C(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)C(CO)NC(=O)C(N)C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(N)=O | 0 |
CCC(C)C1NC(=O)C2CCCN2C(=O)C(Cc2ccc(O)cc2)NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O)C(N)CSSCC(C(=O)O)NC(=O)C(CCC(N)=O)NC(=O)C(C(C)C)NC1=O | 0 |
CC1=CC2C3=C(OC(C)(C)C2CC1)C(=O)c1c(cc(O)c(C)c1O)C3=O | 0 |
O=C(Nc1ccc(O)cc1C(=O)O)c1ccc(O)cc1 | 0 |
COc1ccc(S(=O)(=O)NNS(C)(=O)=O)cc1OC | 0 |
COc1ccc(S(=O)(=O)NNS(C)(=O)=O)cc1 | 0 |
CNS(=O)(=O)NN(C)S(=O)(=O)c1ccc(OC)cc1 | 0 |
CNS(=O)(=O)NN(C)S(=O)(=O)c1ccc(Br)cc1 | 0 |
CNS(=O)(=O)NN(C)S(=O)(=O)c1ccc(Cl)cc1 | 0 |
C=C1CC(CC)(CCN2C(=O)c3ccccc3C2=O)OC1=O | 0 |
N#Cc1c(NN)nc(NN)c(C#N)c1-c1ccccc1 | 0 |
COC(=O)C(C#N)=C1NC(=O)c2ccccc21 | 0 |
O=C1NC(=C[N+](=O)[O-])c2ccccc21 | 0 |
COC(=O)C(C#N)C1NC(=O)c2ccccc21 | 0 |
CCOP(=O)(OCC)OC(C)=CC(=O)OC | 0 |
c1ccc(-c2c3ccc(n3)c(-c3ccccc3)c3ccc([nH]3)c(-c3ccccc3)c3ccc(n3)c(-c3ccccc3)c3ccc2[nH]3)cc1 | 0 |
C1=CC2=[N+]3C1=C(c1ccccc1)C1=CC=C4C(c5ccccc5)=C5C=CC6=[N+]5[Zn-2]3([NH+]14)[NH+]1C(=C2c2ccccc2)C=CC1=C6c1ccccc1 | 0 |
C1=CC2=[N+]3C1=C(c1ccncc1)C1=CC=C4C(c5ccncc5)=C5C=CC6=[N+]5[Zn-2]3([NH+]14)[NH+]1C(=C2c2ccncc2)C=CC1=C6c1ccncc1 | 0 |
C[n+]1ccc(C2=C3C=CC4=[N+]3[Zn-2]35[N+]6=C(C=CC6=C(c6cc[n+](C)cc6)C6=CC=C2[NH+]63)C(c2cc[n+](C)cc2)=C2C=CC(=C4c3cc[n+](C)cc3)[NH+]25)cc1.[I-] | 0 |
O=S1OC(c2ccccc2)(c2ccccc2)C(c2ccccc2)(c2ccccc2)O1 | 0 |
COc1ccccc1C(N)c1ccccc1.Cl | 0 |
COc1ccccc1C(O)(c1ccccc1)C(O)(c1ccccc1)c1ccccc1OC | 0 |
C=CCC1CCN(C=C)C1=O | 0 |
O=C1C=CC(=O)c2cc(Sc3ccccc3)c(=O)ccc21 | 0 |
COC(=O)c1cc2c(c(C(=O)OC)c1O)C(=O)C=CC2=O | 0 |
CCC1(CC)COP(=S)(S[Sb](OC(C)=O)SP2(=S)OCC(CC)(CC)CO2)OC1 | 0 |
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