smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
COC(=O)C(C(=O)C(=O)Nc1ccccc1C)c1nc2ccc([N+](=O)[O-])cc2nc1O | 0 |
COC(=O)C(C(=O)C(=O)Nc1cccc([N+](=O)[O-])c1)c1nc2ccc([N+](=O)[O-])cc2nc1O | 0 |
COC(=O)C(=NNC(=S)NN)C(C(=O)C(=O)Nc1ccccc1C(N)=O)c1nc2ccccc2nc1O | 0 |
CCOP(=O)(OCC)C(C(=O)OC)C(=O)C(=O)Nc1cccc([N+](=O)[O-])c1 | 0 |
COC(=O)C(=O)C(C(=O)OC)C(=O)C(=O)Nc1c(C)cccc1C | 0 |
NN=C(Cc1nc2ccc(C(=O)c3ccccc3)cc2nc1O)C(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] | 0 |
CC(=O)c1ccc(NC(=O)C(=O)Nn2c(=S)[nH]c3ccccc3c2=O)cc1 | 0 |
Cc1nc(C(N)=S)sc1C(=O)CC(=O)C(=O)Nc1c(C(C)C)cccc1C(C)C | 0 |
CC(=O)c1cccc(NC(=O)C(=O)NNc2n[nH]c(=S)n2N)c1 | 0 |
CC1(C)CC(=O)C(C(=O)C(=O)NC2=C(Cl)C(=O)c3ccccc3C2=O)C(=O)C1 | 0 |
COC(=O)C(=O)C(C(=O)C(=O)Nc1ccc(C)cc1C)c1nc2ccccc2nc1O | 0 |
CC1(C)CC(=O)C(C(=NNC(=S)NN)C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)C(=O)C1 | 0 |
NNC(=S)NN=C(C(=O)Nc1cc(Cl)ccc1Cl)C1C(=O)Nc2ccccc2S1=O | 0 |
CCOc1ccc2nc(NC(=O)c3cc(=NNC(=O)C[N+](C)(C)C)c4ccc(O)cc4o3)sc2c1.[Cl-] | 0 |
COC(=O)C(C(=O)C(=O)Nc1ccc([N+](=O)[O-])cc1)c1nc2ccc([N+](=O)[O-])cc2nc1O | 0 |
COC(=O)C(=O)C(C(=O)C(=O)Nc1ccccc1C(N)=O)c1nc2ccc(C(=O)c3ccccc3)cc2nc1O | 0 |
COC(=O)C(=O)C(C(=O)C1=NS(=O)(O)=c2cc(S(N)(=O)=O)c(Cl)cc2=N1)c1nc2ccc(C(=O)c3ccccc3)cc2nc1O | 0 |
COc1ccc(NC(=O)c2oc3cc(O)ccc3c(=O)c2C)c([N+](=O)[O-])c1 | 0 |
COC(=O)C(=O)C(C(=O)C(=O)Nc1cc([N+](=O)[O-])ccc1[N+](=O)[O-])c1nc2ccc(C(=O)c3ccccc3)cc2nc1O | 0 |
CC(=O)c1ccc(NC(=O)C(Cc2ccccn2)=NNC(=O)C[N+](C)(C)C)cc1.[Cl-] | 0 |
C[N+](C)(C)CC(=O)NN=C(C(=O)NC1=C(Cl)C(=O)c2ccccc2C1=O)C(C#N)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1.[Cl-] | 0 |
CC1=C(NC(=O)C(=NNC(=S)NN)C2C(=O)CC(C)(C)CC2=O)C(=O)c2ccccc2C1=O | 0 |
N#CC(C(=NNC(=N)N)C(=O)Nc1ccccc1[N+](=O)[O-])c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 | 0 |
Cc1c(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)oc2cc(O)ccc2c1=NNC(N)=S | 0 |
COC(=O)C(=NNC(=O)C[N+](C)(C)C)C(C(=O)OC)C(=O)C(=O)Nc1ccccc1C(N)=O.[Cl-] | 0 |
C[N+](C)(C)CC(=O)NN=C(C(=O)Nc1ccc(Br)cc1)C1C(=O)NC(=O)NC1=O | 0 |
COC(=O)C(=NNC(=O)C[N+](C)(C)C)C(C(=O)OC)C(=O)C(=O)Nc1ccc(F)cc1.[Cl-] | 0 |
O=C(Nc1cccc(O)c1)C(=O)C1C(=O)NC(=S)NC1=O | 0 |
O=C1NC(=O)C(C(=O)C(=O)Nc2ccc(Br)cc2)C(=O)N1 | 0 |
CC(CC(=O)N(C(C)C)C(C)C)=NNC(=O)c1ccncc1 | 0 |
CC(=NNc1ccccc1)c1sc(-c2nc(C)c(C(C)=NNc3ccccc3)s2)nc1C | 0 |
CC(=NO)c1sc(-c2nc(C)c(C(C)=NO)s2)nc1C | 0 |
Cc1nc(-c2nc(C)c(C(=O)C=Cc3ccc([N+](=O)[O-])cc3)s2)sc1C(=O)C=Cc1ccc([N+](=O)[O-])cc1 | 0 |
COc1ccc(CNc2nc3c(NC(C)=O)cc(C(F)(F)F)cc3nc2-c2ccccc2)cc1OC | 0 |
COc1ccc(CNc2nc3cc(C(F)(F)F)ccc3nc2C)cc1OC | 0 |
COc1cc(CNc2nc3ccc(C(F)(F)F)cc3nc2-c2ccccc2)cc(OC)c1OC | 0 |
COc1cc(CNc2nc3c(NC(C)=O)cc(C(F)(F)F)cc3nc2-c2ccccc2)cc(OC)c1OC | 0 |
CCCOC(=O)CCC(NC(=O)c1ccc(Nc2nc3ccccc3nc2-c2cccs2)cc1)C(=O)OCCC | 0 |
O=C(O)CCC(NC(=O)c1ccc(Nc2nc3ccccc3nc2-c2cccs2)cc1)C(=O)O | 0 |
Cn1c(=O)c(Cc2c(O)c3ccccc3n(C)c2=O)c(O)c2ccccc21 | 0 |
Brc1ccccc1C1SCc2nc3ncccc3n21 | 0 |
Clc1ccccc1C1SCc2nc3ncccc3n21 | 0 |
Fc1ccccc1C1SCc2nc3ncccc3n21 | 0 |
Fc1cccc(C2SCc3nc4ncccc4n32)c1 | 0 |
CC12CCC(=O)N1c1ccc(Cl)cc1N2 | 0 |
CC12CCC(=O)N1c1cc(Cl)ccc1N2 | 0 |
O=C1CCC2(c3ccc(Cl)cc3)Nc3ccc(Cl)cc3N12 | 0 |
O=C1CCC2(c3ccc(F)cc3)Nc3ccc(Cl)cc3N12 | 0 |
O=C1CCC2(c3ccccc3)Nc3cc([N+](=O)[O-])ccc3N12 | 0 |
O=C1CCC2(c3ccc(Cl)cc3)Nc3cc([N+](=O)[O-])ccc3N12 | 0 |
O=C1CCC2(c3ccc(F)cc3)Nc3cc([N+](=O)[O-])ccc3N12 | 0 |
C=C1C(=O)C23C(O)C1CCC2C12CCCC(C)(C)C1C(O)C3(O)OC2 | 0 |
C=C1C(=O)C23C(O)C1CCC2C12CCCC(C)(COC(C)=O)C1C(O)C3(O)OC2 | 0 |
CCCCCCCCCCCOc1ccc(C(=O)C(=O)c2ccc(OCCCCCCCCCCC)c(OCCCCCCCCCCC)c2)cc1OCCCCCCCCCCC | 0 |
CCOC(=O)c1[nH]c(CN(C)Cc2[nH]c(C(=O)OCC)c(C)c2C(=O)OCc2ccccc2)c(C(=O)OCc2ccccc2)c1C | 0 |
CSc1ccc(C2OC(=O)c3c2ccc2ccccc32)c(C)c1 | 0 |
COc1ccc(C=Cc2cc(OC)c(OC)c(OC)c2)cc1OC(=O)CC(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C | 0 |
COc1ccc(C=Cc2cc(OC)c(OC)c(OC)c2)cc1OC(=O)C(N)CCC(=O)O.O=C(O)C(F)(F)F | 0 |
Nc1ncnc2c1ncn2C1OC(CSCC(F)(F)F)C(O)C1O | 0 |
Cl.OC(Cc1ccc(Br)cc1)CN1CCC(c2ccccc2)CC1 | 0 |
Cl.OC(Cc1cccc2ccccc12)CN1CCC(c2ccccc2)CC1 | 0 |
Cl.OC(Cc1ccc2ccccc2c1)CN1CCC(c2ccccc2)CC1 | 0 |
Cl.OC(CN1CCC(c2ccccc2)CC1)c1ccc(Br)cc1 | 0 |
Cc1cc2c(c(C(C)(C)C)c1)O[PH](=O)Oc1c(cc(C)cc1C(C)(C)C)C2 | 0 |
CC(=NO)c1ccc2c(c1)C(=NO)c1cc(C(C)=NO)ccc1-2 | 0 |
CN(C)CCNC(=O)c1cccc(CO)c1[N+](=O)[O-].Cl | 0 |
CN(C)CCNC(=O)c1cccc(NC(=O)c2ccccc2)c1[N+](=O)[O-].Cl | 0 |
O=C(CCCn1ccnc1[N+](=O)[O-])NCCn1ccnc1 | 0 |
Cc1ncc([N+](=O)[O-])n1CCNC(=O)CCCCCn1ccnc1[N+](=O)[O-] | 0 |
Cc1ncc([N+](=O)[O-])n1CCNC(=O)CCCCn1ccnc1[N+](=O)[O-] | 0 |
CC1NC(=O)C2=C1C(=N)NC(=O)C2 | 0 |
O=C(NCCOC(=O)CCCCCCCCC(=O)OCCNC(=O)NC(=O)c1cn(Cc2ccccc2)c(=O)[nH]c1=O)NC(=O)c1cn(Cc2ccccc2)c(=O)[nH]c1=O | 0 |
Cn1c(=O)c(C(c2ccccc2)c2c(O)c3ccccc3n(C)c2=O)c(O)c2ccccc21 | 0 |
COc1ccc(C(c2c(O)c3ccccc3n(C)c2=O)c2c(O)c3ccccc3n(C)c2=O)cc1 | 0 |
Cn1c(=O)c(C(c2ccc([N+](=O)[O-])cc2)c2c(O)c3ccccc3n(C)c2=O)cc2ccccc21 | 0 |
O=c1c(C(c2ccc(Cl)cc2)c2c(O)c3ccccc3n(-c3ccccc3)c2=O)c(O)c2ccccc2n1-c1ccccc1 | 0 |
Cc1ccc(C(c2c(O)c3ccccc3n(-c3ccccc3)c2=O)c2c(O)c3ccccc3n(-c3ccccc3)c2=O)cc1 | 0 |
COc1ccc(C(c2c(O)c3ccccc3n(-c3ccccc3)c2=O)c2c(O)c3ccccc3n(-c3ccccc3)c2=O)cc1 | 0 |
O=c1c(C(c2ccc([N+](=O)[O-])cc2)c2c(O)c3ccccc3n(-c3ccccc3)c2=O)c(O)c2ccccc2n1-c1ccccc1 | 0 |
Cn1c(=O)c(C2c3ccccc3Oc3c2c(=O)n(C)c2ccccc32)c(O)c2ccccc21 | 0 |
COc1ccccc1NC(=O)CC(=O)NNCC(=O)Nc1nnc(-c2ccccc2)o1 | 0 |
Cc1ccccc1NC(=O)CC(=O)NNCC(=O)Nc1nnc(-c2ccccc2)s1 | 0 |
O=C(CC(=O)Nc1cccc(Cl)c1)NNCC(=O)Nc1nnc(-c2ccccc2)s1 | 0 |
O=C(CC(=O)N1N=C(c2ccccc2)C(N=Nc2ccccc2Cl)C1=O)Nc1ccccc1Cl | 0 |
COc1ccccc1NC(=O)CC(=O)N1N=C(c2ccccc2)C(N=Nc2ccc(Cl)cc2)C1=O | 0 |
O=C(CC(=O)N1N=C(c2ccccc2)C(N=Nc2ccc(Cl)cc2)C1=O)Nc1ccccc1Cl | 0 |
COc1cccc(NC(=O)CC(=O)NNCC(=O)Nc2nnc(-c3ccc(N(CCC#N)S(=O)(=O)c4ccccc4)cc3)s2)c1 | 0 |
CCOc1ccc(N=Nc2ccc3oc(=O)c(C(C)=NNC(=O)CC(=O)Nc4ccc(Cl)cc4)cc3c2)cc1 | 0 |
CCOc1ccc(N=Nc2ccc3oc(=O)c(C(C)=NNC(=O)CC(=O)Nc4cccc(OC)c4)cc3c2)cc1 | 0 |
COc1cccc(NC(=O)CC(=O)NN2C(=O)C(=Cc3ccc(N(CCC#N)CCC#N)cc3)N=C2c2cc([N+](=O)[O-])ccc2Cl)c1 | 0 |
N#CCCN(CCC#N)c1ccc(C=C2N=C(c3cc([N+](=O)[O-])ccc3Cl)N(NC(=O)CC(=O)Nc3ccccc3Cl)C2=O)cc1 | 0 |
N#CCCN(CCC#N)c1ccc(C=C2N=C(c3cc([N+](=O)[O-])ccc3Cl)N(S(=O)(=O)c3ccccc3)C2=O)cc1 | 0 |
CCOC(=O)c1ccc(N2C(=O)C(=Cc3ccc(N(CCC#N)CCC#N)cc3)N=C2c2cc([N+](=O)[O-])ccc2Cl)cc1 | 0 |
N#CCCN(CCC#N)c1ccc(C=C(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)C(=O)Nc2ccccc2)cc1 | 0 |
COC(=O)c1cc(=NNC(=O)CC(=O)Nc2ccccc2OC)c2ccccc2o1 | 0 |
COC(=O)c1cc(=NNC(=O)CC(=O)Nc2ccccc2Cl)c2ccccc2o1 | 1 |
COc1cccc(NC(=O)NC(=Cc2ccc(N(CCC#N)CCC#N)cc2)NC(=O)c2cc([N+](=O)[O-])ccc2Cl)c1 | 0 |
N#CCCN(CCC#N)c1ccc(C=C(NC(=O)Nc2ccccc2Cl)NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1 | 0 |
COc1ccc(NC(=O)C(=Cc2ccc(N(CCC#N)CCC#N)cc2)NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1 | 0 |
N#CCCN(c1ccc(C=C2N=C(c3ccc(Cl)cc3)OC2=O)cc1)S(=O)(=O)c1ccccc1 | 0 |
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