smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
Cc1ncc([N+](=O)[O-])n1CCN(C)CCCCn1ccnc1[N+](=O)[O-] | 0 |
Cc1ncc([N+](=O)[O-])n1CC[N+](C)(O)CCCCn1ccnc1[N+](=O)[O-].[Cl-] | 0 |
NC(CSS(=O)(=O)c1ccccc1)C(=O)O | 0 |
Oc1c(O)c(Cc2ccccc2)c(Cc2ccccc2)c(Cc2ccccc2)c1Cc1ccccc1 | 0 |
Oc1cc(Cc2ccccc2)c(Cc2ccccc2)cc1O | 0 |
CCCCCCCCCc1c(O)c(O)c(CCCCCCCCC)c(CCCCCCCCC)c1CCCCCCCCC | 0 |
CCCCCCCCCc1cc(O)c(O)cc1CCCCCCCCC | 0 |
CCCC(CC)c1c(O)c(O)c(C(CC)CCC)c(C(CC)CCC)c1C(CC)CCC | 0 |
CCCC(CC)c1cc(O)c(O)cc1C(CC)CCC | 0 |
CC=C(C)C(=O)OC1CC(C)(C)CC2C3=CCC4C56CCC(O)(OC5)C(C)(C)C6CCC4(C)C3(C)CCC12C(=O)O | 0 |
CC(C)=CC(=O)OC1CC(C)(C)CC2C3=CCC4C56CCC(O)(OC5)C(C)(C)C6CCC4(C)C3(C)CCC12C(=O)O | 0 |
COc1cc(C=CC(=O)OCC23CCC4(C(=O)O)CCC(C)C(C)C4C2=CCC2C4(C)CCC(O)C(C)(C)C4CCC23C)ccc1O | 0 |
COc1ccc(C=NNC(=N)NO)c(O)c1.Cc1ccc(S(=O)(=O)O)cc1 | 0 |
COc1cc(O)c(C=NNC(=N)NO)c(OC)c1.Cc1ccc(S(=O)(=O)O)cc1 | 0 |
Cc1ccc(S(=O)(=O)O)cc1.N=C(NO)NN=Cc1cc(I)cc(I)c1O | 0 |
Cc1ccc(S(=O)(=O)O)cc1.N=C(NO)NN=Cc1cnc2cc(C(F)(F)F)ccc2c1O | 0 |
CC1CC(C)CC(NC2=NCCO2)C1 | 0 |
O=C1CCCC1C(O)(C(F)(F)F)C(F)(F)F | 0 |
c1cc2c(cc1NC1=NCCO1)CCCC2 | 0 |
N=C(N)NCCN1CC2CCC(CC2)C1.O=S(=O)(O)O | 1 |
CN(C)C(=O)NCCN1CCCCCc2ccccc21 | 0 |
CCNc1cc2c3c(c1)CCCN3CCC2.Cl | 0 |
O=C1C(C(O)(C(F)(F)F)C(F)(F)F)CCC1C(O)(C(F)(F)F)C(F)(F)F | 0 |
OC1CCCC1C(O)(C(F)(F)F)C(F)(F)F | 0 |
OC1c2ccccc2CCC1C(O)(C(F)(F)F)C(F)(F)F | 0 |
CN1C=COC1N=C1CCCCC1 | 0 |
CC(C(O)c1ccccc1)C(O)(C(F)(F)F)C(F)(F)F | 0 |
CC(C)(C)C(O)CC(O)(C(F)(F)F)C(F)(F)F | 0 |
O=C(NCCOC(=O)OCCNC(=O)NC1CCCCC1)NC1CCCCC1 | 0 |
O=C(OCCNC(=O)N1CC1)OCCNC(=O)N1CC1 | 0 |
Cc1cc(NC2=NCCO2)c2c(c1C)CCCC2 | 0 |
Cc1cccc(NC2=NCCO2)c1Cl | 0 |
CC(NC1=NCCO1)c1cccs1 | 0 |
Cc1ccc(C(=O)CC(O)(C(F)(F)F)C(F)(F)F)cc1[N+](=O)[O-] | 0 |
COc1ccc2c3c1OC1C4(OC)CCC5(CC4C(C)=O)C(C2)N(C)CCC315.Cl | 0 |
CC(=O)C(C(C)=O)=C1CCCC(O)O1 | 0 |
CSc1c(S(C)=O)c2ccccc2n1C | 0 |
O=S(=O)(CCn1c(Sc2ccccc2)c(Sc2ccccc2)c2ccccc21)c1ccccc1 | 0 |
CCSCCCCCCCCCCCC(=O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1F | 1 |
Cc1cn(C2CC(N=[N+]=[NH2+])C(COC(=O)CCCCCCCCCCCI)O2)c(=O)[nH]c1=O | 1 |
Cc1cn(C2CC(N=[N+]=[N-])C(COC(=O)CCCCCCCCCCOc3ccccc3)O2)c(=O)[nH]c1=O | 1 |
O=C(O)CCCCCCCCCCCO | 0 |
Cc1cc(O)cc(O)c1C(=O)OC1(C)C(=O)C=C2C=C(C=CC(=O)O)OC=C2C1=O | 0 |
O=C1c2ccc3cc(CCl)cc(O)c3c2C(=O)c2cccc(O)c21 | 0 |
COc1cccc2c1C(=O)c1ccc3cc(CO)cc(O)c3c1C2=O | 0 |
COc1cccc2c1C(=O)c1ccc3cc(CCl)cc(O)c3c1C2=O | 0 |
C=Cc1ccccc1C1(O)C=CC(OC)(OC)C=C1 | 0 |
O=C(Nc1ccc(C=Cc2ccc(NC(=O)c3ccc(O)cc3O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1)c1ccc(O)cc1O.[NaH] | 0 |
Cc1cc(C)c(-c2noc(=NS(=O)(=O)c3ccc(Cl)cc3)o2)c(C)c1 | 0 |
CC(C)Oc1ccc(CNC2=NCCO2)c2ccccc12 | 0 |
CC1=COC(C)(C=C(C#N)C#N)CC1 | 0 |
I.N=C(NN)Nc1cccc2ccccc12 | 0 |
O=CNNC(=O)Nc1ccc(Cl)cc1 | 0 |
CCOc1ccc2ccccc2c1NC1=NCCO1 | 0 |
Cc1ccc2ccccc2c1NC1=NCCO1 | 0 |
N#CCN1CCCCCc2ccccc21 | 0 |
O=CNNC(=O)Nc1cccc2ccccc12 | 0 |
O=c1n(-c2ccc(Cl)c(Cl)c2)c(=O)n(-c2ccc(Cl)c(Cl)c2)c(=O)n1-c1ccc(Cl)c(Cl)c1 | 0 |
N#CCCC(CC#N)N1CCN(CCO)CC1 | 0 |
CC(=O)CCC(=O)CC(O)(C(F)(F)F)C(F)(F)F | 0 |
O=C(CCC(=O)CC(O)(C(F)(F)F)C(F)(F)F)CC(O)(C(F)(F)F)C(F)(F)F | 0 |
COc1cc(C(C[N+](=O)[O-])SC(C)=O)ccc1OCc1ccccc1 | 0 |
CC(=O)SC(C[N+](=O)[O-])c1ccc2c(c1)OCO2 | 0 |
C=CCCCCCCCCC(=O)ON(Cc1ccc(O)c(OC)c1)C(=O)C(F)(F)F | 0 |
O=[N+]([O-])CC(SCc1ccccc1)c1ccc2c(c1)OCO2 | 0 |
COc1cc(CNC(=S)CCCCCCCCCCC(C)C)ccc1O | 0 |
COC(=O)CCN(CCC(=O)OC)C1CC1 | 0 |
COC(=O)CC[N+]1([O-])CC1 | 0 |
CCC=CC(=O)CC(O)(C(F)(F)F)C(F)(F)F | 0 |
CC(CCC#N)(CCC#N)C(=O)CC(O)(C(F)(F)F)C(F)(F)F | 0 |
CC(C)=CC(CC(O)(C(F)(F)F)C(F)(F)F)=NO | 0 |
CN(C1=NCCO1)c1cccc2c1CCCC2 | 0 |
O=c1cc(CC(O)(C(F)(F)Cl)C(F)(F)Cl)[nH]n1-c1ccccc1 | 0 |
COc1ccccc1CC(=O)C(O)(C(F)(F)F)C(F)(F)F | 0 |
c1cc(C2=NCCO2)c2ccsc2c1 | 0 |
c1ccc2c(c1)-c1ccccc1C2NC1=NCCO1 | 0 |
c1ccc2cc3c(NC4=NCCO4)cccc3cc2c1 | 0 |
CCOC(=O)C(CC#Cc1ccc(C#CCC(NC(C)=O)C(=O)OCC)cc1)NC(C)=O | 0 |
Cn1c(=O)oc2cc(Br)ccc21 | 0 |
CSc1nc(C)cc(N(C)c2ccccc2)n1 | 0 |
Cc1cc(N(C)c2ccccc2)nc(N(C)c2ccccc2)n1 | 0 |
O=c1[nH]c2ccc(Cl)cc2o1 | 0 |
c1cc2c(cc1NC1=NCCO1)OCO2 | 0 |
CN(NC1=NCCO1)c1ccc2ccccc2c1 | 0 |
CC1(C)C2CCC3CC(CCC#N)CCC3C21C#N | 0 |
c1cc(NC2=NCCO2)c2c(c1)OCO2 | 0 |
COc1ccc2c3c1OC1C4(OC)C=CC5(CC4C(C)=O)C(C2)N(C)CCC315 | 0 |
COc1ccc(C(O)CC(O)(C(F)(F)F)C(F)(F)F)cc1 | 0 |
CC(NC1=NCCO1)c1ccco1 | 0 |
c1cc2c(c(NC3=NCCO3)c1)CCC2 | 0 |
Cc1ccc(NC2=NCCO2)c2c1CCC2 | 0 |
COc1ccc2c3c1OC1C4(OC)CCC5(CC4C(C)(C)O)C(C2)N(C)CCC315 | 0 |
COc1cccc(OC)c1NC1=NCCO1 | 0 |
CC(C)=NOC(=O)Nc1cccc2c1OCO2 | 0 |
c1csc(C(NC2=NCCO2)C2CC2)c1 | 0 |
CC(Cc1ccccc1)NC1=NCCO1 | 0 |
CC(C)(NC1=NCCO1)c1ccccc1 | 0 |
c1ccc(C(NC2=NCCO2)C2CC2)cc1 | 0 |
O=C(CC(O)(C(F)(F)F)C(F)(F)F)C(CCCl)C(O)(C(F)(F)F)C(F)(F)F | 0 |
OC(c1nc2ccccc2s1)(C(F)(F)F)C(F)(F)F | 0 |
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