smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CC1(c2cccc(C3CC4(CCC3=O)OCCCCO4)c2)OCCO1 | 0 |
COC(OC)c1cccc2c1C(=O)CCC1(CC2)OCCCCO1 | 0 |
COc1cccc2c1C(=O)C1(O)CCCCC21 | 0 |
CC1(c2cccc(C3CCC4(C=CC3=O)OCCO4)c2)OCCO1 | 0 |
OC12c3ccccc3C1CCCCCC21OCCCO1 | 0 |
CC(=O)OC12c3ccccc3C1CCCCCC21OCCCO1 | 0 |
COC(OC)c1cccc2c1C1(O)CCC3(CC21)OCCCCO3 | 0 |
OC12c3ccccc3C1CCCCCCCCCC21OCCO1 | 0 |
COc1cccc2c1C1(O)C2CCCCCCCCCC12OCCCO2 | 0 |
Cc1ccc(C)c2c1C1CCCCC3(OCCCO3)C21O | 0 |
COc1cccc2c1C1(O)C2CCCC12OCCCO2 | 0 |
COc1cccc2c1C1(O)C(O)CCCC21 | 0 |
CC1(c2cccc3c2C2(O)C=CC4(CCC32)OCCO4)OCCO1 | 1 |
CC(=O)OC12c3ccccc3C1CCCC21OCCCO1 | 0 |
OC12c3ccccc3C3CCC4(OCCO4)C3C1c1ccccc12 | 0 |
OC12CCC(=NOCc3ccccc3)CC1c1ccccc12 | 0 |
COC1(OC)CCCCC2c3cccc(OC(C)=O)c3C21OC(C)=O | 1 |
OC12c3ccccc3C1CCCCCCCCCC21OCCCO1 | 0 |
COC(OC)c1cccc2c1C(=O)CCC1(O)c3ccccc3C1C2 | 0 |
O=C1CCC2(O)c3ccccc3C2Cc2ccccc21 | 0 |
CC1=CCC(O)C=CC(C)C(O)C(C)C=C(C)C(=O)c2c(O)c(C)cc3c2C(=O)C(N)=C(NC(=O)C=CC=CC=CC(C)C(O)CC1=O)C3=O | 0 |
CC(=O)Nc1ccc(C(=O)NN2C(=O)CSC2c2ccccc2)cc1 | 0 |
COc1ccc(C2SCC(=O)N2NC(=O)c2ccc(NC(C)=O)cc2)cc1 | 0 |
CC(=O)Nc1ccc(C(=O)NN2C(=O)CSC2c2ccc(O)cc2)cc1 | 0 |
CC(=O)Nc1ccc(C(=O)NN2C(=O)CSC2c2ccc([N+](=O)[O-])cc2)cc1 | 0 |
COc1ccc(C2SCC(=O)N2NC(=O)c2ccc(NC(C)=O)cc2)c(OC)c1 | 0 |
COc1cc(C2SCC(=O)N2NC(=O)c2ccc(NC(C)=O)cc2)cc(OC)c1OC | 0 |
O=C(Cc1ccccc1)NN1C(=O)C(=Cc2ccccc2)SC1=Nc1ccccc1 | 0 |
O=C(Cc1ccccc1)NN1C(=O)C(=Cc2ccccc2O)SC1=Nc1ccccc1 | 0 |
COc1ccc(C=C2SC(=Nc3ccccc3)N(NC(=O)Cc3ccccc3)C2=O)cc1 | 0 |
O=C(Cc1ccccc1)NN1C(=O)C(=Cc2ccc(O)cc2)SC1=Nc1ccccc1 | 0 |
O=C(Cc1ccccc1)NN1C(=O)C(=Cc2ccc([N+](=O)[O-])cc2)SC1=Nc1ccccc1 | 0 |
O=C(Cc1ccccc1)NN1C(=O)C(=Cc2cccc([N+](=O)[O-])c2)SC1=Nc1ccccc1 | 0 |
O=C(Cc1ccccc1)NN1C(=O)C(=Cc2cccc(O)c2)SC1=Nc1ccccc1 | 0 |
COc1ccc(C=C2SC(=Nc3ccccc3)N(NC(=O)Cc3ccccc3)C2=O)c(OC)c1 | 0 |
O=C1CSC(c2c[nH]c3ccccc23)N1c1cccc(Cl)c1 | 0 |
O=C1CSC(c2c[nH]c3ccccc23)N1c1ccc(Cl)cc1 | 0 |
COc1ccccc1N1C(=O)CSC1c1c[nH]c2ccccc12 | 0 |
COc1cccc(N2C(=O)CSC2c2c[nH]c3ccccc23)c1 | 0 |
COc1ccc(N2C(=O)CSC2c2c[nH]c3ccccc23)cc1 | 0 |
O=C1CSC(c2c[nH]c3ccccc23)N1c1ccccc1[N+](=O)[O-] | 0 |
O=C1CSC(c2c[nH]c3ccccc23)N1c1cccc([N+](=O)[O-])c1 | 0 |
O=C1CSC(c2c[nH]c3ccccc23)N1c1ccc(Cl)cc1Cl | 0 |
O=C(Cn1cc(I)c(C(=O)NCC(O)CO)n1)NCC(O)CO | 0 |
O=S1(=O)c2ncn(COCCO)c2N=C2NC(c3ccccc3)=[O+][Ag-][NH+]21 | 0 |
CCCCCn1cnc2c1S(=O)(=O)N(C)C(NC(=O)c1ccccc1)=N2 | 0 |
CC1(SCC(N)C(=O)O)CC(=O)NC1=O | 0 |
CC12N=NNC1C(=O)NC2=O | 0 |
O=C1OC2C(O)COC2(O)C1(O)C(C[N+](=O)[O-])c1ccc(Cl)cc1 | 0 |
Cc1c2n(c(=O)[nH]c1=O)C1OC(CO)C(O2)C1N=[N+]=[NH2+] | 0 |
Cc1c2n(c(=O)[nH]c1=O)C1OC(CO)C(N=[N+]=[NH2+])C1O2 | 0 |
Cc1c2n(c(=O)[nH]c1=O)C1OC(CO)C(O2)C1O | 0 |
CC12C(=CC(=O)CC1SCCS(=O)(=O)O)C(C#N)=C(N)N2c1ccc(Cl)c(Cl)c1.[NaH] | 1 |
C=CCC(N(C)C(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1 | 0 |
COC(=O)C(Cc1ccccc1)NC(=O)C(=CC(C)C)NC(=O)C(CCSC)NC=O | 0 |
N#CC(c1nc2ccccc2[nH]1)=c1sc(=Cc2ccccc2)c(=O)n1-c1ccccc1 | 0 |
COc1ccc(C=c2sc(=C(C#N)c3nc4ccccc4[nH]3)n(-c3ccccc3)c2=O)cc1 | 0 |
N#CC(c1nc2ccccc2[nH]1)=c1sc(=Cc2ccc(Cl)cc2)c(=O)n1-c1ccccc1 | 0 |
N#CC(=C(S)Nc1ccccc1)c1nc2ccccc2[nH]1 | 0 |
Cc1ccc(N2C(=O)CSC2=C(C#N)c2nc3ccccc3[nH]2)cc1 | 0 |
Cc1ccc(SC23C=CC(CC24CCOC4=O)OC3=O)cc1 | 0 |
O=C1OC2C=CC1C1(CCOC1=O)C2 | 0 |
CCN(CC)CC1CCCCN1CC(=O)N1c2cc(Cl)ccc2NC(=O)CC1C | 1 |
COc1ccc(C=C(Cl)c2ccc(OC)cc2)cc1 | 0 |
COc1ccc(C=C(Cl)c2ccc(OC)c(OC)c2)cc1OC | 1 |
CN(C)CN(C)c1nc(N(C)C)nc(N(C)CN(C)C)n1 | 0 |
COc1ccc(C2Oc3cc(OC)c(OC)cc3C2CCl)cc1OC | 0 |
COc1ccc(C(=Cn2ccnc2)C(=O)c2ccc(OC)c(OC)c2)cc1 | 0 |
CC1(C(=O)O)CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C2C1 | 0 |
CC1(C(=O)O)CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1 | 0 |
CC(C)=CCC1(O)C(=O)c2ccccc2C1(O)C(=O)O | 0 |
C=CC(C)(C)c1nc[nH]c1C=C1NC(=O)C(C(C)C)NC1=O | 0 |
COc1ccccc1-n1c(N)c2c(C)c(-c3ccccc3)[nH]c2nc1=S | 0 |
CC(C)(C)C(=O)OCC1OC(N=[N+]=[N-])C(OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C1OC(=O)C(C)(C)C | 0 |
COC(=O)C(NC(=O)c1ccccc1)c1ccco1 | 0 |
NCCCCNCCCNC(=O)c1csc(-c2nc(CCN)sc2Cl)n1 | 0 |
Cl.NCCCCNCCCNC(=O)c1nc(-c2csc(CCN)n2)sc1Cl | 0 |
Cl.NCCCCNCCCNC(=O)c1nc(-c2nc(CCN)sc2Cl)sc1Cl | 0 |
CC(C)(C)OC(=O)NCCC(N)=S | 0 |
CCOC(=O)c1csc(-c2nc(CCNC(=O)c3ccccc3)sc2Cl)n1 | 0 |
COC(=O)c1csc(-c2csc(CCNC(=O)OC(C)(C)C)n2)n1 | 0 |
COC(=O)c1csc(-c2nc(CCNC(=O)OC(C)(C)C)sc2Br)n1 | 0 |
COC(=O)c1nc(-c2nc(CCNC(=O)OC(C)(C)C)sc2Cl)sc1Cl | 0 |
CON(C)C(=O)C(C)NC(=O)OCc1ccccc1 | 0 |
CON(C)C(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1 | 0 |
CON(C)C(=O)C(C)N(Cc1ccccc1)Cc1ccccc1 | 0 |
CON(C)C(=O)C(C)NC(=O)OC(C)(C)C | 0 |
CON(C)C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C | 0 |
CC(C(=O)OCc1ccccc1)N(Cc1ccccc1)Cc1ccccc1 | 0 |
O=C(OCc1ccccc1)C(Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1 | 0 |
CCCCCCCCCC1CC(O)C(Cc2ccccc2)N1C(=O)OC(C)(C)C | 0 |
COc1cc(OC)cc(C(=O)CC(=O)c2cc(OC)cc(OC)c2)c1 | 0 |
COc1ccc(C=CC(=O)c2ccc3c(c2)OCO3)cc1OC | 0 |
C1=CC2c3ccc4cnccc4c3NCC2C1 | 0 |
COc1cc2c(cc1OC)C1=Cc3cc(OC)c(OC)cc3C(C)N1C=C2 | 0 |
COc1cc2cc[n+]3c(C)c4cc(OC)c(OC)cc4c([O-])c3c2cc1OC | 0 |
COc1cc(COC(=O)N2CCCCC2C(=O)O)c([N+](=O)[O-])cc1OC | 0 |
COc1cc(COC(=O)N2CSCC2C(=O)O)c([N+](=O)[O-])cc1OC | 0 |
COc1cc(COC(=O)N(C)C(Cc2ccccc2)C(=O)O)c([N+](=O)[O-])cc1OC | 0 |
COc1cc(COC(=O)N2CCC2C(=O)O)c([N+](=O)[O-])cc1OC | 0 |
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