smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
O=C1OC(=C(Cl)c2c3ccccc3cc3ccccc23)c2ccccc21 | CI | 0 |
Cn1cc(NC(=O)Nc2cc(C(=O)Nc3ccc4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c4c3)n(C)c2)cc1C(=O)Nc1ccc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2c1.[NaH] | CM | 1 |
Cc1ccc2ccc3c(-c4ccccc4)cc(C)nc3c2n1 | CI | 0 |
Cc1nc2ccccc2c(-n2cccn2)c1CCn1cccn1 | CI | 0 |
CSc1nc(C)c2c(n1)N(c1ccc(Cl)cc1)CC2 | CI | 0 |
Cc1nc2[nH]nnn2c(=O)c1CCO | CI | 0 |
Cc1nn(-c2nc(O)cc(-c3ccccc3)n2)c(O)c1CCO | CI | 0 |
Cc1nn(-c2nc(O)c3c(n2)CCCC3)c(O)c1CCO | CI | 0 |
Cc1nn(-c2nc(O)c3c(n2)CCC3)c(O)c1CCO | CI | 0 |
N=C(N)n1nc2c(c1O)CCCC2 | CI | 0 |
COC(=O)c1c(C(=O)OC)c2ccccn2c1-c1cc(C)cc2c1C(=O)C=CC2=O | CI | 0 |
COC(=O)c1c(C(=O)OC)c2ccccn2c1-c1cc(OC)c(Br)c(=O)o1 | CI | 0 |
CC1OCC(O)C(C2OC(c3ccccc3)=NC2CO)O1 | CI | 0 |
C=CCC1(Sc2ccccn2)Sc2ccc3ccccc3c2-c2c(ccc3ccccc23)S1 | CI | 0 |
O=[N+]([O-])c1cc2c(c3nonc13)OCCCCO2 | CI | 0 |
Nc1c(Cl)c([N+](=O)[O-])cc2c1OCCCCO2 | CI | 0 |
Br.NC1NCCC(=O)N1CCc1c[nH]c2ccccc12 | CI | 0 |
CN(C)C(c1ccccc1)C1COC2Cc3ccccc3C1O2 | CI | 0 |
CC1=CC=C2c3ccccc3C=CN2C(=O)C1 | CI | 0 |
O=CC(=C1C=Cc2cc([N+](=O)[O-])ccc2S1)c1ccccc1 | CI | 0 |
CC(=O)c1ccc(Br)cc1NC1=CC(=O)c2ncccc2C1=O | CI | 0 |
c1ccc2c(c1)SCCC2NC1=NCCO1 | CI | 0 |
O=C(O)CCC1C(=O)C2CCN1CC2 | CI | 0 |
C1CCC(CC2CCC(NC3=NCCO3)CC2)CC1 | CI | 0 |
OC1(CCc2ccccc2)COC(C(F)(F)F)(C(F)(F)F)C1 | CI | 0 |
ON=C1CSc2ccccc2C1 | CI | 0 |
CN(C)N=C1CCC(C(F)(F)F)(C(F)(F)F)O1 | CI | 0 |
Cl.ClCCN1CCOC1=Nc1ccc2c(c1)CCCC2 | CI | 0 |
CCN(CC)Cc1ccccc1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21 | CI | 0 |
COc1ccc(N2N=NN(C(C)C)C2=C(Cl)c2nnnn2-c2ccc(OC)cc2)cc1 | CI | 0 |
O=C1C(c2ccccc2)C2c3ccccc3CCN12 | CI | 0 |
FC1(F)ON2CCc3ccccc3C2C1c1ccccc1 | CI | 0 |
CC1(C)CCCCC1C=CC(CC(O)(C(F)(F)F)C(F)(F)F)=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] | CI | 0 |
CC1(C)CC(=O)C2=C(C1)C(c1ccccc1Cl)C1C(=O)CC(C)(C)CC1(O)O2 | CI | 0 |
Cc1cc2ccccc2c[n+]1CC(=O)CC([O-])(C(F)(F)F)C(F)(F)F | CI | 0 |
CC(c1ccccc1)n1cncc1C(=O)NN1CCN(C)CC1 | CI | 0 |
CCOC(=O)C1SCCC1(C)O | CI | 0 |
CC1=CC(=O)c2cccc(NC3=NCCO3)c21 | CI | 0 |
C=C1N(S(=O)(=O)c2ccc(C)cc2)C(=O)OCC12CCCC2 | CI | 0 |
COC(=O)C1CN=CN1CCc1ccccc1 | CI | 0 |
c1sc(NC2=NCCO2)c2c1CCCC2 | CI | 0 |
CC(NC1=NCCO1)c1ccsc1 | CI | 0 |
C1COC(NC(C2CC2)C2CC2)=N1 | CI | 0 |
c1ccc(C(NC2=NCCO2)C2CC2)cc1 | CI | 0 |
c1csc(C(NC2=NCCO2)C2CC2)c1 | CI | 0 |
CC(NC1=NCCO1)c1ccco1 | CI | 0 |
c1cc(NC2=NCCO2)c2c(c1)OCO2 | CI | 0 |
CC1(C)C2CCC3CC(CCC#N)CCC3C21C#N | CI | 0 |
CN(NC1=NCCO1)c1ccc2ccccc2c1 | CI | 0 |
c1cc2c(cc1NC1=NCCO1)OCO2 | CI | 0 |
Cc1cc(N(C)c2ccccc2)nc(N(C)c2ccccc2)n1 | CI | 0 |
c1ccc2cc3c(NC4=NCCO4)cccc3cc2c1 | CI | 0 |
c1ccc2c(c1)-c1ccccc1C2NC1=NCCO1 | CI | 0 |
c1cc(C2=NCCO2)c2ccsc2c1 | CI | 0 |
COC(=O)CC[N+]1([O-])CC1 | CI | 0 |
O=[N+]([O-])CC(SCc1ccccc1)c1ccc2c(c1)OCO2 | CI | 0 |
CC(C)Oc1ccc(CNC2=NCCO2)c2ccccc12 | CI | 0 |
Cc1cc(C)c(-c2noc(=NS(=O)(=O)c3ccc(Cl)cc3)o2)c(C)c1 | CI | 0 |
C=Cc1ccccc1C1(O)C=CC(OC)(OC)C=C1 | CI | 0 |
Cc1cc(O)cc(O)c1C(=O)OC1(C)C(=O)C=C2C=C(C=CC(=O)O)OC=C2C1=O | CI | 0 |
O=S(=O)(CCn1c(Sc2ccccc2)c(Sc2ccccc2)c2ccccc21)c1ccccc1 | CI | 0 |
O=C(OCCNC(=O)N1CC1)OCCNC(=O)N1CC1 | CI | 0 |
O=C(NCCOC(=O)OCCNC(=O)NC1CCCCC1)NC1CCCCC1 | CI | 0 |
CN1C=COC1N=C1CCCCC1 | CI | 0 |
c1cc2c(cc1NC1=NCCO1)CCCC2 | CI | 0 |
CC1CC(C)CC(NC2=NCCO2)C1 | CI | 0 |
Oc1cc(Cc2ccccc2)c(Cc2ccccc2)cc1O | CI | 0 |
Oc1c(O)c(Cc2ccccc2)c(Cc2ccccc2)c(Cc2ccccc2)c1Cc1ccccc1 | CI | 0 |
Cc1ncc([N+](=O)[O-])n1CC[N+](C)(O)CCCCn1ccnc1[N+](=O)[O-].[Cl-] | CI | 0 |
CCN(CCCl)c1cc(C(=O)Nc2cc(NC(=O)c3cc(N(CC)CCCl)c([N+](=O)[O-])cc3[N+](=O)[O-])cc(C(=O)NCCN(C)C)c2)c([N+](=O)[O-])cc1[N+](=O)[O-].Cl | CI | 0 |
O=C1NC(=O)C(F)(n2cc(F)c(=O)[nH]c2=O)C(O)N1 | CI | 0 |
O=C(Nc1ccc(Cl)cc1Cl)c1cc2nc3ccccc3c(=O)n2c2ccccc12 | CI | 0 |
Cc1nnc2cc(C(=O)O)c3ccccc3n2c1=O | CI | 0 |
c1ccc2c(c1)nc1n2C2CCC(C2)N1 | CI | 0 |
O=C(O)COCC(=O)N(CCOCCN(Cc1ccccc1)C(=O)COCC(=O)O)Cc1ccccc1 | CI | 0 |
CCCCCCc1nn2c(-c3ccncc3)nnc2s1 | CI | 0 |
COc1c2occc2c(OC)c2c(=O)c(S(=O)(=O)NC(=O)Nc3ccc(Cl)cc3)coc12 | CI | 0 |
CN(C(=O)c1ccc(Cl)s1)C(=S)N(C)C(=O)c1ccc(Cl)s1 | CI | 0 |
CC(=O)N1C(=O)CC2(N=C(C)CC2=O)c2ccccc21 | CI | 0 |
CCOC(=O)C1=C(C)C(C(=O)OC)C(=Cc2cccc3cccnc23)C1=O | CI | 0 |
CCOC(=O)c1c(-c2ccccc2)oc(=O)c(Cc2cccc3cccnc23)c1-c1ccccc1 | CI | 0 |
COc1cc2c(cc1OC)C1CC3(CCN1CC2)C(=O)N(c1ccccc1)C(=O)N3C(C)=O | CI | 0 |
Oc1cccc2c1N1CCN2CC1 | CI | 0 |
C1CCCN(NC2=NCCO2)CC1 | CM | 1 |
COC(=O)CN1CCN(c2cccc3c2CCCC3)CC1 | CI | 0 |
O=c1[nH]c(=S)[nH]n1C(=S)n1[nH]c(=S)[nH]c1=O | CI | 0 |
CC1CCC2(CC1)N=C1CCC(C)CC1C1(CCC(C)CC1)N2 | CI | 0 |
CC1CCC2(CC1)NC1=C(CC(C)CC1)C1=C2CC(C)CC1 | CI | 0 |
N#CC12C(=O)NC(=O)C1(C#N)C1C=CC2CC1 | CI | 0 |
CC(=O)ON=C1C=Cc2c(no[n+]2[O-])C1=O | CI | 0 |
COC1(OC)c2no[n+]([O-])c2C(OC)(OC)[c-]2c1no[n+]2=O | CI | 0 |
O=[n+]1onc2c3nn(-c4ccccc4)nc3cc[c-]21 | CI | 0 |
O=[n+]1onc2[c-]1-c1nonc1CC2 | CI | 0 |
[O-][n+]1onc2c1CCC(=NO)C2=NNc1ccccc1 | CI | 0 |
O=[N+]([O-])C1([N+](=O)[O-])CC2(Cc3c1no[n+]3[O-])OCCO2 | CI | 0 |
[O-][n+]1onc2c1C(=NO)CCC2 | CI | 0 |
NN=C1CCCc2c1no[n+]2[O-] | CI | 0 |
Cc1noc(C)c1N=Nc1ccc2nonc2c1N | CI | 0 |
CC(=O)c1ccc(N=Nc2ccc3nonc3c2N)cc1 | CI | 0 |
O=C1NCCCc2nonc21 | CI | 0 |
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