smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CCOC(=O)C(=Cc1cccnc1C)C(=O)OCC | 0 |
CCN(CC)C(=O)Oc1ccc(C=NO)nc1 | 0 |
CC(=O)ON=Cc1ncccc1OC(C)=O | 0 |
CC(=O)OCc1ncccc1C(OC(C)=O)OC(C)=O | 0 |
CCOC(=O)c1cccnc1C(OC(C)=O)OC(C)=O | 0 |
C[N+]1=C(c2cccnc2C=NO)OCC1(C)C.[I-] | 0 |
C[N+]1=C(c2ccc[n+](C)c2C=NO)OCC1(C)C.[I-] | 0 |
CC(=O)ON=Cc1ncccc1CO | 0 |
COC(=O)CCc1cccnc1C=NO | 0 |
O=C1c2ccccc2C(=O)c2c1oc1cc(O)c(Cl)cc21 | 0 |
CCCCCCCC[Sn](CCCCCCCC)(Oc1cccc2cccnc12)Oc1cccc2cccnc12 | 0 |
[O-][Ti-2]12([O-])([O+]=C(c3ccccc3)[CH-]C(c3ccccc3)=[O+]1)[O+]=C(c1ccccc1)[CH-]C(c1ccccc1)=[O+]2 | 0 |
[CH2-][Tl-]1([CH2-])[O+]=C2C=CC=CC=C2[OH+]1 | 0 |
C[CH-][Tl-]1([CH-]C)[O+]=C(c2ccccc2)[CH-]C(c2ccccc2)=[O+]1 | 0 |
C[CH-][Tl-]1([CH-]C)[O+]=C(C)[CH-]C(C)=[O+]1 | 0 |
CC1=[O+][Tl-3]23([O+]=C(C)[CH-]C(c4ccccc4)=[O+]2)([O+]=C(C)[CH-]C(c2ccccc2)=[O+]3)[O+]=C(c2ccccc2)[CH-]1 | 0 |
CCCCCCCC[Sn](CCCCCCCC)(Oc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-])Oc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-] | 0 |
O=S1Cc2nc3ccccc3n2C1c1c(F)cccc1F | 0 |
COc1c(OCc2ccccc2)c(OCc2ccccc2)cc(CO)c1-c1c(CO)cc(OCc2ccccc2)c(OCc2ccccc2)c1OC | 0 |
COc1c(OCc2ccccc2)c(OCc2ccccc2)cc(COS(=O)(=O)O)c1-c1c(COS(=O)(=O)O)cc(OCc2ccccc2)c(OCc2ccccc2)c1OC.[NaH] | 0 |
CC(=O)NC(CCCNC(=O)NCCCl)C(=O)NCc1ccccc1 | 0 |
CCCN(CCCC(NC(C)=O)C(=O)NCc1ccccc1)C(=O)NCCCl | 0 |
CC(=O)NC(CCCN(Cc1ccccc1)C(=O)NCCCl)C(=O)NCc1ccccc1 | 0 |
CC(=O)NC(CCCNC(=O)N(CCCl)N=O)C(=O)NCc1ccccc1 | 0 |
CCCN(CCCC(NC(C)=O)C(=O)NCc1ccccc1)C(=O)N(CCCl)N=O | 0 |
CC(=O)NC(CCCN(Cc1ccccc1)C(=O)N(CCCl)N=O)C(=O)NCc1ccccc1 | 0 |
CC(=O)NC(CCCCNC(=O)NCCCl)C(=O)NCc1ccccc1 | 0 |
CCCN(CCCCC(NC(C)=O)C(=O)NCc1ccccc1)C(=O)NCCCl | 0 |
CC(=O)NC(CCCCN(Cc1ccccc1)C(=O)NCCCl)C(=O)NCc1ccccc1 | 0 |
CC(=O)NC(CCCCNC(=O)N(CCCl)N=O)C(=O)NCc1ccccc1 | 0 |
CCCN(CCCCC(NC(C)=O)C(=O)NCc1ccccc1)C(=O)N(CCCl)N=O | 0 |
CC(=O)NC(CCCCN(Cc1ccccc1)C(=O)N(CCCl)N=O)C(=O)NCc1ccccc1 | 0 |
O=C1c2ccccc2C2CCC1c1ccccc12 | 1 |
O=C1Cc2ccccc2CCc2ccccc21 | 0 |
Nc1nc(O)c2ncn(COCCO)c2n1 | 0 |
O=C(Nc1ccc(Cl)cc1)NS(=O)(=O)c1ccc2c(c1)CCC2 | 0 |
COc1cc2c(cc1OC)C(CC(=O)NN=C(C)C)NCC2 | 0 |
COc1cc2c(cc1OC)C1C(COC(=O)c3ccccc3)CSC(=Nc3ccccc3)N1CC2 | 0 |
O=[N+]([O-])c1ccc(-n2nnc(C3=NCCN3)c2-c2ccccc2)cc1 | 0 |
O=[N+]([O-])c1ccc(-n2nnc(C3=NCCN3)c2-c2ccc(Cl)cc2)cc1 | 0 |
COc1ccc(-c2c(C3=NCCN3)nnn2-c2ccc(Cl)cc2)cc1 | 0 |
Clc1ccc(-n2nnc(C3=NCCN3)c2-c2ccccc2)cc1 | 0 |
Clc1ccc(-c2c(C3=NCCN3)nnn2-c2ccc(Cl)cc2)cc1 | 0 |
COc1ccc(-c2c(C3=NCCN3)nnn2-c2ccccc2)cc1 | 0 |
Clc1ccc(-c2c(C3=NCCN3)nnn2-c2ccccc2)cc1 | 0 |
COc1ccc(-c2c(C3=NCCCN3)nnn2-c2ccc([N+](=O)[O-])cc2)cc1 | 0 |
O=[N+]([O-])c1ccc(-n2nnc(C3=NCCCN3)c2-c2ccc(Cl)cc2)cc1 | 0 |
COc1ccc(-c2c(C3=NCCCN3)nnn2-c2ccc(Cl)cc2)cc1 | 0 |
Clc1ccc(-n2nnc(C3=NCCCN3)c2-c2ccccc2)cc1 | 0 |
Clc1ccc(-c2c(C3=NCCCN3)nnn2-c2ccc(Cl)cc2)cc1 | 0 |
COc1ccc(-c2c(C3=NCCCN3)nnn2-c2ccccc2)cc1 | 0 |
Clc1ccc(-c2c(C3=NCCCN3)nnn2-c2ccccc2)cc1 | 0 |
CN1CCN=C1c1nnn(-c2ccc([N+](=O)[O-])cc2)c1-c1ccccc1 | 0 |
COC1=CC(=O)NCCN1 | 0 |
CC1=CC(=O)NCCN1C | 0 |
O=C1CC(c2ccccc2)=Nc2ccccc2N1 | 0 |
Cc1ccc(C2=Nc3ccccc3NC(=O)C2)cc1 | 0 |
COc1ccc(C2=Nc3ccccc3NC(=O)C2)cc1 | 0 |
O=C1CC(c2ccc(Cl)cc2)=Nc2ccccc2N1 | 0 |
CSC1=Nc2ccccc2N=C(c2ccccc2)C1 | 0 |
COc1ccc(C2=Nc3ccccc3N=C(SC)C2)cc1 | 0 |
CSC1=Nc2ccccc2N=C(c2ccc(Cl)cc2)C1 | 0 |
COc1ccc(-c2onc(-c3ccc([N+](=O)[O-])cc3)c2C2=NCCCN2)cc1 | 0 |
O=[N+]([O-])c1ccc(-c2noc(-c3ccc(Cl)cc3)c2C2=NCCCN2)cc1 | 0 |
COc1ccc(-c2onc(-c3ccc([N+](=O)[O-])cc3)c2C2=NCCN2)cc1 | 0 |
O=[N+]([O-])c1ccc(-c2noc(-c3ccccc3)c2C2=NCCN2)cc1 | 0 |
O=[N+]([O-])c1ccc(-c2noc(-c3ccc(Cl)cc3)c2C2=NCCN2)cc1 | 0 |
COc1ccc(-c2onc(-c3c(C)cc(C)cc3C)c2C2=NCCCN2)cc1 | 0 |
Cc1cc(C)c(-c2noc(-c3ccc(Cl)cc3)c2C2=NCCCN2)c(C)c1 | 0 |
COc1ccc(-c2onc(-c3c(C)cc(C)cc3C)c2C2=NCCN2)cc1 | 0 |
Cc1cc(C)c(-c2noc(-c3ccccc3)c2C2=NCCN2)c(C)c1 | 0 |
Cc1cc(C)c(-c2noc(-c3ccc(Cl)cc3)c2C2=NCCN2)c(C)c1 | 0 |
CCOC(=O)C(C(=O)c1ccccc1)=C1NCCN1 | 1 |
CCOC(=O)C(C(=O)c1ccccc1)=C1NCCN1C | 0 |
N#CC(C(=O)c1ccccc1)=C1Nc2ccccc2N1 | 0 |
COc1ccc(C(=O)C=C2Nc3ccccc3N2C)cc1 | 0 |
CN1C(=CC(=O)c2ccccc2)Nc2ccccc21 | 0 |
CN1C(=CC(=O)c2ccc(Cl)cc2)Nc2ccccc21 | 0 |
CC(=O)C=C1Nc2ccccc2N1 | 0 |
CCOC(=O)C(C(=O)c1ccccc1)=C1NC(C(=O)OCC)CS1 | 0 |
CCOC(=O)C(C(C)=O)=C1NC(C(=O)OCC)CS1 | 0 |
CCOC(=O)C(C(=O)OCC)=C1NC(C(=O)OCC)CS1 | 0 |
CCOC(=O)C(C#N)=C1NC(C(=O)OCC)CO1 | 0 |
COC(=O)c1cc(=O)n2c(sc3ccccc32)c1C(=O)c1ccccc1 | 0 |
CCOC(=O)c1cn2c([nH]c3ccccc32)c(C#N)c1=O | 0 |
O=C(C=Cc1ccccc1)c1ccc(NCc2nc3ccccc3[nH]2)cc1 | 0 |
O=C(C=Cc1ccc(Br)cc1)c1ccc(NCc2nc3ccccc3[nH]2)cc1 | 0 |
O=C(C=Cc1ccco1)c1ccc(NCc2nc3ccccc3[nH]2)cc1 | 0 |
O=C(C=Cc1ccc([N+](=O)[O-])cc1)c1ccc(NCc2nc3ccccc3[nH]2)cc1 | 0 |
CCOC(=O)CSc1ccnc(O)n1 | 0 |
CC(=O)n1c2c(c(=O)n1-c1ccccc1)S(=O)CCC2 | 0 |
CCONC(=N)c1ncn(Cc2ccccc2)c1NCC(OCC)OCC | 0 |
O=c1cc(O)cc2n1CCC2 | 0 |
CNc1nnnn1C1OC(CO)C(O)C1O | 0 |
CCOC(=O)CNc1nnnn1C1OC(CO)C(O)C1O | 0 |
O=C1CCN2CCC(=O)c3c2c(cc2ccccc32)N1 | 0 |
Cc1nc2nn(Cc3ccccc3)cc2c(=O)o1 | 0 |
CC(C)OC(=S)Nc1ccc(Cl)c(COC(C)(C)C)c1 | 1 |
CC=CCOc1cc(NC(=S)OC(C)C)ccc1Cl.CC=CCOc1cc(NC(=S)OC(C)C)ccc1Cl | 1 |
Cc1occc1C(=S)Nc1ccc(Cl)c(COC(C)(C)C)c1 | 1 |
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