smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CCOC(=O)C(=[N+]=[N-])C(=O)CN1C(=O)c2ccccc2C1=O | 0 |
C=CCCC1(C)CCCNC1=S | 0 |
C=CCCCC1(C)CCNC1=S | 0 |
C=CCCC1CCCNC1=S | 0 |
COC(=O)C1=C(C(=O)OC)C2(C3=C(C)C(=O)c4ccccc43)CCC1(C)O2 | 0 |
CC(=O)CCC#Cc1ccccc1C(=O)C(C)=[N+]=[N-] | 0 |
O=C1Cn2nc(C(=O)c3ccccc3C#Cc3ccccc3)c(-c3ccccc3)c2-c2ccccc21 | 0 |
[N-]=[N+]=CC(=O)c1ccccc1C#CCCc1ccccc1 | 0 |
C#CCCCCC#Cc1ccccc1C(=O)C=[N+]=[N-] | 0 |
C#CCCCCC#CC1CCCC1C1=CC(=O)c2ccccc21 | 0 |
C#Cc1ccccc1C(=O)OC | 0 |
C#CCCCCC#Cc1ccccc1C(=O)OC | 0 |
C=CCc1ccccc1CC1(OCC)OC(=O)c2ccccc21 | 0 |
O=C(O)CC[N+]1=CCC(c2ccccc2)(c2ccccc2)O1 | 0 |
COC(=O)CC[N+]1=CCC(c2ccccc2)(c2ccccc2)O1 | 0 |
COC(=O)CCC(=O)N1CC1C | 0 |
C=CCOC(=O)CC[N+]1=CCC(c2ccccc2)(c2ccccc2)O1 | 0 |
C=C=C(CC(CC=C(C)C)(C(C)=O)C(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1 | 0 |
CC=CCC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1 | 0 |
CC1CC2=C(S(=O)(=O)c3ccccc3)CC(S(=O)(=O)c3ccccc3)(S(=O)(=O)c3ccccc3)CC21 | 0 |
O=C(CCC=C(CS(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1 | 0 |
CC(=O)C1(C(=O)C(=[N+]=[N-])S(=O)(=O)c2ccccc2)CC1 | 0 |
CC(=O)CCC(=O)C(=[N+]=[N-])S(=O)(=O)c1ccccc1 | 0 |
[N-]=[N+]=C(C(=O)N1CCCC1=O)S(=O)(=O)c1ccccc1 | 0 |
O=C(CN1CCCC1=O)CS(=O)(=O)c1ccccc1 | 0 |
CCOC(=O)C(=[N+]=[N-])C(=O)CN1C(=O)C2CC(C)=C(C)CC2C1O | 0 |
CN(C(=O)C1(C(=O)C=[N+]=[N-])CC1)c1ccccc1 | 0 |
[N-]=[N+]=C(C(=O)CN1CCCC1=O)S(=O)(=O)c1ccccc1 | 0 |
C=CCCC1(CCP(=O)(c2ccccc2)c2ccccc2)OCCO1 | 0 |
C=CCCC(CCC=C)(C(=O)O)C(=O)O | 0 |
C=CCOCCC(CC=C)C(=O)CC(=O)OC | 0 |
COC(=O)C12CCC(CC1=O)C2(C)C | 0 |
COC(=O)C(CCCC1(c2ccccc2)OCCO1)C(C)=O | 0 |
COC(=O)C(CCC1(C)OCCO1)C(C)=O | 0 |
[N-]=[N+]=CC(=O)C1(C(=O)C=[N+]=[N-])CC1 | 0 |
COC(=O)C(CCC1(C)OCCO1)=[N+]=[N-] | 0 |
C=CCOCCCC(=O)C(=[N+]=[NH2+])C(=O)OC | 0 |
CCOC(=O)C=C1CCC2(CC1)OCCO2 | 0 |
[N-]=[N+]=C(C(=O)C(=[N+]=[N-])C(=O)c1ccccc1)C(=O)c1ccccc1 | 0 |
C=CCOCCCCC(C(C)=O)C(=O)OC | 0 |
COC(=O)C1=C(C(=O)OC)C23CC4CCC2(C(=O)C1O3)C4(C)C | 0 |
CC(C)(C)[Si](C)(C)OCCc1ccccc1C1CC2(S(=O)(=O)c3ccccc3)ON1CC2S(=O)(=O)c1ccccc1 | 0 |
CC(C)(C)[Si](C)(C)OCCC1CC2(S(=O)(=O)C3=CC=C=C=C3)ON1CC2S(=O)(=O)c1ccccc1 | 0 |
CC(C)(C)[Si](C)(C)OCCCCC1CC2(S(=O)(=O)C3=CC=C=C=C3)ON1CC2S(=O)(=O)c1ccccc1 | 0 |
C=C=C(Sc1ccccc1)C(C)(C)OC(C)=O | 0 |
C=C=C(Sc1ccccc1)C(C)(C)O | 0 |
CCCCCCCOc1ccc(C=Cc2cc[n+](CCCCCCCC[n+]3ccc(C=Cc4ccc(OCCCCCCC)cc4)cc3)cc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1 | 0 |
CC(=C(C)c1cc[n+](C)cc1)c1cc[n+](C)cc1.[I-] | 0 |
OC1CCCCC1C1CCCC(C2CCCCC2O)C1O | 0 |
O=C1CCCCC1C1CCCC(C2CCCCC2=O)C1=O | 0 |
Cc1nc(-c2cccnc2)sc1C(=O)CC(=O)C(=O)Nc1cccc(NC(=O)C(=O)CC(=O)c2sc(-c3cccnc3)nc2C)n1 | 0 |
O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1c(O)c2ccccc2oc1=O | 0 |
CCc1cc(Cc2cc(CC)c(NC(=O)C(=O)CC(=O)c3sc(-c4cccnc4)nc3C)c(CC)c2)cc(CC)c1NC(=O)C(=O)CC(=O)c1sc(-c2cccnc2)nc1C | 0 |
CCCCOC(=O)C(=O)C(CCC(=O)c1ccc(C)cc1)C(=O)C=C(C)C | 0 |
NC(=S)NN=C(C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1)C1C(=O)NC(=S)NC1=O | 0 |
Cc1ccc(NC(=O)C(Cc2cc(=O)oc3cc(O)ccc23)=NNC(C)(C)C)cc1C | 0 |
Cc1ccc2nc(NC(=O)C(Cc3nc4ccc(Cl)cc4nc3O)=NNC(C)(C)C)sc2c1 | 0 |
O=C(C=Cc1ccccc1)CCC1C(=O)NC(=S)NC1=O | 0 |
C=C1NC(=O)C(CC(C(=O)C(=O)Nc2c(C)cccc2C(C)(C)C)C(=O)c2ccc3ccccc3c2)C(=O)N1 | 0 |
COC(=O)C(=O)C(C(=O)C(=O)Nc1ccccc1C(N)=O)c1nc2ccc(Cl)cc2nc1O | 0 |
Cc1ccc(NC(=O)C(=NNC(N)=O)c2c(O)nc3ccccc3c2O)cc1 | 0 |
COc1ccccc1NC(=O)C(=O)Cc1cnc2ccccc2n1 | 0 |
O=C1NC(=O)C(CCC(=O)c2cccc3ccccc23)C(=O)N1 | 0 |
COC(=O)C(=O)C(C(=O)C(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc(Cl)cc2nc1O | 0 |
CCOC(=O)C(=O)C(CCC(=O)c1ccc2ccccc2c1O)C(=O)OCC | 0 |
O=C(C=Cc1ccccc1)CCC1C(=O)c2ccccc2C1=O | 0 |
CC(C)(C)NN=C(C(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc([N+](=O)[O-])cc2nc1O | 0 |
CCOc1ccc2nc(NC(=O)C(CC(=O)CC(C3=C(O)c4ccccc4CC3=O)c3ccccc3)=NO)sc2c1 | 0 |
O=C(CC(=NO)C(=O)NC1=C(Cl)C(=O)c2ccccc2C1=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O | 0 |
CC1(C)CC2=C(Sc3ccccc3N2)C(=O)C1C(=O)C(=O)Nc1cc(Cl)ccc1Cl | 0 |
COC(=O)c1ccccc1NC(=O)C(=NNC(C)(C)C)C(C#N)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 | 0 |
O=C(C=Cc1c(O)nc2ccccc2c1O)CC(=O)C(=O)Nc1cccc(O)c1 | 0 |
COc1ccc(NC(=O)C(=NNC(=O)C[n+]2ccccc2)c2c(O)c3ccc(O)cc3oc2=O)c([N+](=O)[O-])c1.[Cl-] | 0 |
COc1ccc(NC(=O)C(=NNC(N)=S)C2C(=O)NC(=S)NC2=O)c(OC)c1 | 0 |
Cc1cc(NC(=O)C(=O)Cc2cnc3ccccc3n2)c(S(=O)(=O)O)cc1Cl | 0 |
CC(C)(C)NN=C(Cc1nc2c3c(ccc2nc1O)C(=O)c1ccccc1C3=O)C(=O)NC1=C(Cl)C(=O)c2ccccc2C1=O | 0 |
O=C(C=Cc1ccccc1)CCC1C(=O)NC(=O)NC1=O | 0 |
CC(C)(C)NN=C(C(=O)NC1=C(Cl)C(=O)c2ccccc2C1=O)C1C=CCS1(=O)=O | 0 |
CC1(C)CC2=C(Sc3ccccc3N2)C(=O)C1C(=O)C(=O)Nc1cccc([N+](=O)[O-])c1 | 0 |
O=C(Nc1ccc(Cl)cc1)C(=O)C1=C(O)c2ccccc2OC1 | 0 |
O=C(Nc1cccc(NC(=O)C(=O)C2CCC3=C(Sc4ccccc4N3)C2=O)n1)C(=O)C1CCC2=C(Sc3ccccc3N2)C1=O | 0 |
COc1ccc(NC(=O)C(=O)C(CC2C(=O)NC(=S)NC2=O)C(=O)c2ccc3ccccc3c2)c([N+](=O)[O-])c1 | 0 |
NC(=O)NN=C(Cc1nc2ccc(Cl)cc2nc1O)C(=O)Nc1ccc(Cl)cc1Cl | 0 |
COC(=O)C(=O)C(C(=O)C(=O)Nc1cccc(OC)c1)c1nc2ccc(Cl)cc2nc1O | 0 |
CC1(C)CC(=O)C(CC(C(=O)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)C(=O)c2ccco2)C(=O)C1 | 0 |
O=C(C[n+]1ccccc1)NN=C(Cc1nc2ccc([N+](=O)[O-])cc2nc1O)C(=O)Nc1cc(Cl)c(Cl)cc1Cl.[Cl-] | 0 |
Cc1ccccc1NC(=O)C(=O)Cc1cnc2ccccc2n1 | 0 |
Cc1cccc(C(C)(C)C)c1NC(=O)C(Cc1nc2ccc([N+](=O)[O-])cc2nc1O)=NNC(=O)C[N+](C)(C)C.[Cl-] | 0 |
CC1(C)CC(=O)C(CC2C(=O)c3ccccc3C2=O)C(=O)C1C(=O)C(=O)Nc1cccc2ccc(O)cc12 | 0 |
C[Si]1(C)C(c2ccccc2)=CC2C(c3ccccc3)(c3ccccc3)OC21c1ccccc1 | 0 |
CS(=O)(=O)CSCSSCS(C)(=O)=O | 0 |
COc1cc2c(cc1OC)C1(c3ccccc3)ON=C(c3ccccc3)N1CS2 | 0 |
COc1cc2c(cc1OC)C1(c3ccc(Cl)cc3)ON=C(c3ccccc3)N1CS2 | 0 |
c1ccc(C2=NOC3(c4ccccc4)SC4CCCCC4CN23)cc1 | 0 |
O=C(CCCn1ccnc1[N+](=O)[O-])NCCn1ccnc1[N+](=O)[O-] | 0 |
Cc1ncc([N+](=O)[O-])n1CCNC(=O)CCn1ccnc1[N+](=O)[O-] | 0 |
O=C(CCCn1ccnc1[N+](=O)[O-])NCCn1cnc([N+](=O)[O-])c1 | 0 |
c1cc2ccc1C1NCCCN1CCN1CCCNC1c1ccc(cc1)C1NCCCN1CCN1CCCNC21 | 0 |
O=C1C(=Cc2ccccc2)CCCCC1=Cc1ccccc1 | 0 |
Cl.O=C1C(CN(Cc2ccccc2)Cc2ccccc2)CCCC1CN(Cc1ccccc1)Cc1ccccc1 | 0 |
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