smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
Cc1nc2ccccc2n(CC2CCCN3CCCCC23)c1=O | 0 |
O=c1c(-c2ccccc2)nc2ccccc2n1CC1CCCN2CCCCC12 | 0 |
COC(=O)C12CN(C)CC(C(=O)OC)(C1=O)C(c1ccccn1)N(C)C2c1ccccn1 | 0 |
CN1CC2(CO)C(c3ccccn3)N(C)C(c3ccccn3)C(CO)(C1)C2O | 0 |
COC(=O)C12CN(C)CC(C(=O)OC)(C1=O)C(c1ccccc1)OC2c1ccccc1 | 0 |
Nc1cc(F)ccc1CC(=O)O.[NaH] | 0 |
CN(C)C(n1cc2c(c1)-c1ccc(Cl)cc1C(c1ccccc1F)=NC2)n1cc2c(c1)-c1ccc(Cl)cc1C(c1ccccc1F)=NC2 | 0 |
Cl.OCC1NC(CO)C(O)C1O | 0 |
CN(CCC(N)CC(=O)NC1C=CC(n2ccc(=N)[nH]c2=O)OC1C(=O)O)C(=N)N.Cl | 0 |
CC(C)=CCCC(C)=CCC12OC(C)(C)C(Cl)CC1(Cl)C(=O)c1c(O)cc(O)cc1C2=O.[NaH] | 0 |
O=C(Nc1ccccc1)c1nn(-c2cc(S(=O)(=O)[O-])c([N+](=O)[O-])cc2Cl)[n+](-c2cc(S(=O)(=O)O)c([N+](=O)[O-])cc2Cl)n1.[NaH] | 1 |
COc1cc([N+](=O)[O-])c(S(=O)(=O)O)cc1-n1nc(-c2ccccc2)n[n+]1-c1cc(S(=O)(=O)[O-])c([N+](=O)[O-])cc1OC.[NaH] | 0 |
COc1cc([N+](=O)[O-])c(S(=O)(=O)O)cc1-[n+]1nc(C(=O)Nc2ccccc2)nn1-c1ccc([N+](=O)[O-])c(S(=O)(=O)[O-])c1.[NaH] | 0 |
Cn1c2ccccc2c(=O)c2c(O)cc3c(c21)N=CC(C)(C)O3.O=C(O)C(F)(F)F | 0 |
CNC1=C(C)C(=O)C(C)=C(C(C)(C)CC(=O)n2cc(F)c(=O)[nH]c2=O)C1=O | 0 |
O=C1NC2=NN=CCN2c2ncccc21 | 0 |
CCOC1Oc2ccccc2-c2nc(C)c(C#N)cc21 | 0 |
COC(=O)c1cc2cnc1CSCc1cnc(c(C(=O)OC)c1)CSC2 | 0 |
Cc1ncc(CO)c2c1[OH+][Mn+]134([OH+]c5c(C)ncc(CO)c5C=[N+]1[N-]C(N)=[S+]3)[S+]=C(N)[N-][N+]4=C2 | 0 |
Cc1ncc(CO)c2c1[OH+][Fe-3]13([OH+]S(=O)(=O)[OH+]1)[S+]=C(N)[N-][N+]3=C2 | 0 |
CC(=O)[OH+][Zn-2]12[OH+]c3c(C)ncc(CO)c3C=[N+]1[N-]C(N)=[S+]2 | 0 |
CN(C)CCOc1ccc(C(=C(CCCl)c2ccccc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O | 0 |
CC1=[N+]2[N-]C(c3ccncc3)=[O+][Fe-4]234([OH+]S(=O)(=O)[O-])[O+]=C(c2ccncc2)[N-][N+]3=C(C)c2cccc1[n+]24 | 0 |
COc1ccc(C=Cc2cc(OC)c(OC)c(OC)c2)cc1O[Si](C)(C)C(C)(C)C | 0 |
C=C1CCCC2C1(C)CCC(C)C2(C)Cc1cc(O)ccc1O | 0 |
C=C1CCCC2C1(C)CCC(C)C2(C)CC1=CC(=O)C=CC1=O | 0 |
C[n+]1c(-c2ccc(C=NNC(=O)c3ccc(C(=O)NN=Cc4ccc(-c5cn6ccccc6[n+]5C)cc4)nc3)cc2)cn2ccccc21.Cc1ccc(S(=O)(O)=[OH+])cc1 | 1 |
Cl.Nc1ccc2oc(=O)ccc2c1 | 0 |
Cl.NCCSSCCN | 1 |
Cc1cc(=O)n2c3c(c4c(cc13)c(CO)cc(=O)n4C)OC2 | 0 |
CC1CC(C)C2=NOS3=C2C1=NO3 | 0 |
CC1(C)CC2=NOS3=C2C(=NO3)C1c1ccccn1 | 0 |
CON1C(=O)C(c2cccs2)=C2SCC=C21 | 0 |
CC(=O)Nc1ccc2cc(-c3ccc(Cl)cc3)c3nnnn3c2n1 | 0 |
CC1=CC2(C)C=C(C)C3(OC(c4ccccc4)=C(C#N)C3=N2)C1=O | 0 |
CN1C2=CC=CC=CC2=[N+](C)C1[C-](C#N)C#N | 0 |
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=O)CC3OC1CC(N=[N+]=[N-])C(OC)C(C)O1 | 0 |
N=c1[nH]nc(-c2ccccc2S)o1 | 1 |
O=C(NCCSSCCNC(=O)C(Cc1ccc(O)c(Br)c1)=NO)C(Cc1ccc(O)c(Br)c1)=NO | 0 |
O=C1NC(=O)c2c1c1cnn(-c3ccccc3)c1n1cccc21 | 0 |
CN(C)CCN1C(=O)c2c(c3cccn3c3c2cnn3-c2ccccc2)C1=O | 0 |
N#Cc1cc2cccn2c2c1cnn2-c1ccccc1 | 0 |
OC1CN2CCC(O)C2C(O)C1O | 1 |
C=CCSSC=CCS(=O)CC=C | 0 |
Cc1c(NC(=O)CCl)c(=O)oc2c(C)c3occc(=O)c3cc12 | 0 |
Cc1c(NC(=O)CCCl)c(=O)oc2c(C)c3occc(=O)c3cc12 | 0 |
O=C(CCl)N1CCN(c2ccccc2)CC1 | 0 |
O=C(CCl)N1CCN(c2ccccn2)CC1 | 0 |
CC(C)(Br)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 | 0 |
O=C(CCl)N1CCN(C(c2ccccc2)c2ccccc2)CC1 | 0 |
O=C(CCn1ccnc1)N1CCN(c2ccccc2)CC1 | 0 |
O=c1oc2ccccc2cc1-n1nnc2cc([N+](=O)[O-])ccc21 | 0 |
O=c1oc2ccc(Br)cc2cc1-n1nnc2cc([N+](=O)[O-])ccc21 | 0 |
CCN(CC)c1ccc2cc(-n3nnc4ccccc43)c(=O)oc2c1 | 0 |
Cc1c([N+](=O)[O-])c(=O)oc2cc3occc(=O)c3cc12 | 0 |
Cc1c([N+](=O)[O-])c(=O)oc2c1ccc1occc(=O)c12 | 0 |
Cc1c([N+](=O)[O-])c(=O)oc2ccc3c(=O)ccoc3c12 | 0 |
Cc1c([N+](=O)[O-])c(=O)oc2c(C)c3occc(=O)c3cc12 | 0 |
Cc1c(N)c(=O)oc2cc3occc(=O)c3cc12 | 0 |
Cc1c2oc(=O)cc(-c3ccccc3)c2cc2c(=O)ccoc12 | 0 |
Cc1c(C)c2ccc3occc(=O)c3c2oc1=O | 0 |
O=c1ccc2ccc3occc(=O)c3c2o1 | 0 |
O=C1Oc2ccccc2CC1C(=O)c1ccc(Cl)cc1 | 0 |
O=C1Oc2ccccc2CC1C(=O)c1ccc([N+](=O)[O-])cc1 | 0 |
COc1cccc2c1OC(=O)C(S(=O)(=O)c1ccccc1)C2 | 0 |
COc1ccc2c(c1)OC(=O)C(S(=O)(=O)c1ccccc1)C2 | 0 |
COc1cc(OC)c2c(c1)OC(=O)C(C(C)=O)C2 | 0 |
CN(C)C1=CC(=O)c2ccccc2C12CO2 | 0 |
CCOc1c(Cc2ccccc2)c(=O)nc2c(-c3ccccc3)cncn12 | 0 |
COC1C(O)C(n2ccc(=O)[nH]c2=O)OC1C(OC1OC(C(=O)NC2CCCCNC2=O)=CC(O)C1O)C(N)=O | 0 |
CC(=O)OCC1OC(OC(C)=O)C(NC(=O)CI)C(OC(C)=O)C1OC(C)=O | 0 |
Nc1ncc2c(ncn2CCO)n1 | 0 |
Nc1ncc2c(ncn2CC(O)CO)n1 | 0 |
Nc1ncnc2c1ncn2C1OC(COP(=O)(O)CP(=O)(O)O)C(O)C1O | 0 |
CCCCCCC=CCCCCCCCCCC1=CC(=O)C=C(OC)C1=O | 0 |
CSc1nc(NC(=O)c2ccccc2Cl)n[nH]1 | 0 |
CSc1nc(NC(=O)c2ccccc2Br)n[nH]1 | 0 |
CSc1nc(NC(=O)c2ccc(Cl)cc2)n[nH]1 | 0 |
CSc1nc(NC(=O)c2cccc(C(F)(F)F)c2)n[nH]1 | 0 |
CSc1nc(NC(=O)c2ccccc2CS)n[nH]1 | 0 |
CSc1nc(=N)n(C(=O)c2ccccc2Br)[nH]1 | 0 |
CSc1nc(=N)n(C(=O)c2ccc([N+](=O)[O-])cc2)[nH]1 | 0 |
CSC1=[S+][Zn-2]2([OH+]C(C)=O)[OH+]c3c(C)ncc(CO)c3C=[N+]2[N-]1 | 1 |
CSC(=S)NN=Cc1nccc2ccccc12 | 0 |
CSC1=[S+][Ni-4]234([S+]=C(SC)[N-][N+]2=Cc2c5ccccc5cc[n+]23)[N+](=Cc2cc3ccccc3c[n+]24)[N-]1.[Cl-] | 0 |
Nc1nc(O)c2ncn(C3C=CC(CO)C3)c2n1 | 1 |
CCC(=NNC(=N)N)C(CC)=NNC(=N)N.O=S(=O)(O)O | 0 |
CCCC(=NNC(=N)N)C(C)=NNC(=N)N.O=S(=O)(O)O | 0 |
CCCC(=NNC(=N)N)C(CCC)=NNC(=N)N.O=S(=O)(O)O | 0 |
COCC(C=NNC(=N)N)=NNC(=N)N.O=S(=O)(O)O | 0 |
CCOCC(C=NNC(=N)N)=NNC(=N)N.O=S(=O)(O)O | 0 |
CCCC(C=NNC(=N)N)=NNC(=N)N.O=S(=O)(O)O | 0 |
CCC(=NNC(=N)N)C(C)=NNC(=N)N.O=S(=O)(O)O | 0 |
[O-][N+]1=Cc2ccc(O)cc2[OH+][Cu-3]12[OH+]c1cc(O)ccc1C=[N+]2[O-] | 0 |
CCOC(=O)CN(Cn1cncn1)Cn1cncn1 | 0 |
N#Cc1c(-c2ccc(Cl)c(Cl)c2)c(-c2ccc(Cl)c(Cl)c2)nn(CC(=O)O)c1=O | 0 |
O=C(Nc1ccn(C2CC(O)C(COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)n1)c1ccccc1 | 0 |
O=C(Nc1ccn(C2CC(I)C(COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)n1)c1ccccc1 | 0 |
O=C(Nc1ccn(C2CCC(COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)n1)c1ccccc1 | 0 |
O=C(Nc1ccn(C2CCC(CO)O2)c(=O)n1)c1ccccc1 | 1 |
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