smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
C=C(C)CCCC(C)C1CCC2(C)C3CCC4C(C)(C)C(O)CCC45CC35CCC12C | 0 |
O=S(=O)(O)CCCNC(CO)(CO)CO | 0 |
O=S(=O)(O)CC(O)CNC(CO)(CO)CO | 0 |
NC12CCC(N)(c3ccccc31)c1ccccc12 | 0 |
O=C1N=C2SCCCN2C1(c1ccccc1)c1ccccc1 | 0 |
O=C1N2CCCSC2=NC1(c1ccccc1)c1ccccc1 | 0 |
N=c1ccn(C2CC(F)C(CO)O2)c(=O)[nH]1 | 1 |
CC(C)=CCCC(C)C1C(OC2OC(CO)C(O)C(O)C2O)CC2(C)C3CC(=O)C4C(C)(C)C(OC5OC(CO)C(O)C(O)C5O)CCC45CC35CCC12C | 0 |
CC(C=CC=CC=CC=CC=CC(=O)C1=C(O)C(CCC(=O)O)N(C)C1=O)=CC(C)C(OC1CC(O)C(O)C(C)O1)C(C)C.[NaH] | 0 |
CCCCCC12OCC(C)(C)N1O2 | 0 |
CC1(C)COC2(C)ON12 | 0 |
CC(C)(CO)[N+](=O)[CH-]c1ccccc1 | 0 |
CC1(C)COC2(C)N(c3ccccc3)C(=O)ON12 | 0 |
CCC12OCC(C)(C)N1OC(=O)N2c1ccccc1 | 0 |
CC1(C)COC2(c3ccccc3)N(c3ccccc3)C(=O)ON12 | 0 |
COC(=O)C1=C(c2ccccc2)ON2C(C)(C)COC12C | 0 |
CC1(C)CCC2(C)N(c3ccccc3)C(=O)ON12 | 0 |
O=C1OCC23CCC4C1C42CC1(CC3)OCCO1 | 0 |
CCOC=C(C)CC1([N+](=O)[O-])C(=O)c2ccccc2C1=O | 0 |
OC1C=CC2C(CC1)C1(c3ccccc3)OC2(c2ccccc2)c2ccccc21 | 0 |
CC1=NS(=O)(O)=NC(C)=C1CC1=C(C)N=S(=O)(O)N=C1C | 0 |
COc1cc(Br)c(-c2coc3c(OC)c(OC)ccc3c2=O)cc1OC | 0 |
CC1(CCC(=O)c2ccc3c(c2)OCO3)OCCO1 | 0 |
COc1ccc(C(=O)CCC2(C)OCCO2)cc1OC | 0 |
COc1ccc(-c2cc3c(c4cc(OC)ccc24)C(=O)OC3=O)cc1 | 0 |
COc1cnc2cc(C(=O)O)c3c([N+](=O)[O-])cccc3c2c1 | 0 |
CCOc1cc2c(=O)oc3c(OC)ccc4ccc(c1OC)c2c43 | 0 |
CC1(C)OC(=O)C=CC2(C)C1CC(=O)C1(C)C2CCC2(C)C(c3ccoc3)OC(=O)C3OC321 | 0 |
CC(C)(O)c1cc2nc3ccccc3nc2n1CCO | 0 |
Cl.NC(CO)Cc1c[nH]cn1 | 0 |
CCC(C)C(=O)c1c(O)c(CC=C(C)CCC=C(C)C)c(O)c2c(C(O)CC)cc(=O)oc12 | 0 |
CC1(Cl)CCC2(CC1Br)C(C)(C)C(Br)=CC1OC12C | 0 |
CC1(Cl)CC(O)C2(CC1Br)C1(C)OC1C1OC1(Br)C2(C)C | 0 |
CC1=CC(O)C(Br)C(C)(C)C12CCC(C)(Cl)C(Br)C2 | 0 |
CC1=CCC(Br)C(C)(C)C12CCC(C)(Cl)C(Br)C2 | 0 |
CC1C2Cc3ccc(O)cc3C1(C)CCN2C | 0 |
CCOC(=O)C(C#N)C1=CC(=O)C(=O)c2ccc(O)cc21 | 0 |
Nc1n[n+]([O-])c2cnccc2[n+]1[O-] | 0 |
CC(C)(CCc1nc2ccccc2[nH]1)C(=O)O | 0 |
COc1ccc2c(c1)C1OCCNC1CC2.Cl | 0 |
Cc1c2ccncc2c(C)c2c1[nH]c1ccc(F)cc12 | 0 |
COc1cc2cc3cc(-c4ccc(Cl)cc4)c(N4CCN(C)CC4)nc3nc2cc1OC | 0 |
CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C)C3C5(OCOC5=O)C(O)C5(CC)C=CCN6CCC43C65)C2)C1 | 0 |
CCSSc1ccccc1C(=O)NC(CC)CO | 0 |
CCC(C)SSc1ccccc1C(=O)Nc1ccc(Cl)cc1 | 0 |
COC(=O)c1nn(-c2ccc(Cl)cc2)c2nc3ccccc3c-2c1C(=O)OC | 0 |
NC(=O)c1cccn1Cc1ccccc1SSc1ccccc1Cn1cccc1C(N)=O | 1 |
O=C1Sc2ccccc2C(=O)N2CCCC12 | 0 |
O=[N+]([O-])c1ccc(Nc2ccccc2)c2nonc12 | 0 |
Cc1ccccc1Nc1ccc([N+](=O)[O-])c2nonc12 | 0 |
COc1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)cc1 | 0 |
O=[N+]([O-])c1ccc(Nc2ccc(Cl)cc2)c2nonc12 | 0 |
CCOc1ccncc1[N+](=O)[O-] | 0 |
COC(=O)CC1(C)CCC2(OC(CC(C)=O)C3C(C)(C)CCCC32C)O1 | 0 |
COc1cc(C(=O)CBr)c(OC)cc1C | 0 |
COc1cc(C(O)CCBr)c(OC)cc1C | 0 |
N=c1[nH]c2cc(Cl)ccc2n1N | 0 |
NC(=O)NC(=O)C(Cc1ccc(Cl)cc1)c1ccccc1 | 0 |
O=C1NC(=O)C(Cc2ccccc2)(Cc2ccccc2)S1 | 0 |
CC1(Br)CN(C(=S)Nc2ccccc2)C1=O | 0 |
C=C1C(=O)SC(=NCc2ccccc2)N1C | 0 |
O=C1SC(=NC2CCCCC2)N(C2CCCCC2)C1=C1C(=O)SC(=NC2CCCCC2)N1C1CCCCC1 | 0 |
OCC1CCC(n2cnc3c(O)ncnc32)O1 | 1 |
OC(C=Cc1ccccc1)Cc1nc2ccccc2[nH]1 | 0 |
O=C1CCC(C2(O)c3ccccc3-c3ccccc32)C(=O)N1 | 0 |
O=C1COC(C(=O)c2ccccc2)C(=O)N1 | 0 |
CN1CCC23c4c5ccc(O)c4OC2C(=NN=C2CCC4(O)C6Cc7ccc(O)c8c7C4(CCN6C)C2O8)CCC3(O)C1C5 | 0 |
C=CCN1CCC23c4c5ccc(O)c4OC2C(=NN=C2CCC4(O)C6Cc7ccc(O)c8c7C4(CCN6CC=C)C2O8)CCC3(O)C1C5 | 0 |
CCOC(=O)Oc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2 | 0 |
COc1c(OC(C)=O)c(OC(C)=O)cc2c1-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2 | 0 |
O=C1C2CN(Cc3ccccc3)CC2C(=O)N1c1ccccc1 | 0 |
Oc1cc(CC2(O)CCCCC2)c2ccccc2n1 | 0 |
Nc1nccc(CC(O)(c2ccccc2)c2ccccc2)n1 | 0 |
Nc1nccc(CCc2ccccc2)n1 | 0 |
COc1cc(-c2cc(O)c(-c3ccc4ccccc4n3)c(O)n2)cc(OC)c1OC | 0 |
CC(=O)NC1C(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)O)CCC34C)C2(C)C)OC(CO)C(O)C1O | 0 |
CSc1cnn(CCC#N)c(=O)n1 | 0 |
COc1cc2c(c(C3(O)C(=O)N(C)c4ccccc43)c1OC)OCO2 | 0 |
CN1C(=O)C(O)(C2=C3OCOC3=CC(=O)C2=O)c2ccccc21 | 0 |
COC1=CC(=O)C(OC)=C(C2C(=O)N(C)c3ccccc32)C1=O | 0 |
COc1cc2c(c(C3C(=O)N(C)c4ccc(Br)cc43)c1OC)OCO2 | 0 |
COc1c(OC)c(C2(O)C(=O)N(C)c3ccccc32)c2c(c1C1(O)C(=O)N(C)c3ccccc31)OCO2 | 0 |
COCOc1c(OC)c(C2(O)C(=O)N(C)c3ccccc32)c(OCOC)c(OC)c1C1(O)C(=O)N(C)c2ccccc21 | 0 |
CN1C(=O)C(O)(c2c3c(c(C4(O)C(=O)N(C)c5ccccc54)c4c2OCO4)OCO3)c2ccccc21 | 0 |
COc1c(OC)c(C2(O)C(=O)N(C)c3ccccc32)c(OC)c(OC)c1C1(O)C(=O)N(C)c2ccccc21 | 0 |
COC1=C(C2(O)C(=O)N(C)c3ccccc32)C(=O)C(OC)=C(C2(O)C(=O)N(C)c3ccccc32)C1=O | 0 |
Cc1cccc(Nc2c3c(nc4ccccc24)CCCCC3)c1 | 0 |
Cc1cc(C)c2c(n1)sc1c(=O)n(N)c(C)nc12 | 0 |
O=CNC=Cc1ccccc1O | 0 |
CC(=O)OC1C2CC(C)(C)CC2=C(C=O)C2(C=O)CC12C | 0 |
O=S(=O)(O)C(O)C(F)(F)C(F)(F)C(F)(F)F.[NaH] | 0 |
O=S(=O)(O)C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(O)S(=O)(=O)O.[NaH] | 0 |
N#CCc1c(F)c(F)c(F)c(F)c1F | 0 |
O=C(CC(O)c1cccnc1)CC(O)c1cccnc1 | 0 |
CC(C)(C)[Si](C)(C)OCC1CCC(n2cnc3c(NC(=O)c4ccccc4)ncnc32)O1 | 0 |
CC1=CC(C)CC(C)OC(=O)CC(c2ccc(O)cc2)NC(=O)C(Cc2c(Br)[nH]c3ccccc23)N(C)C(=O)C(C)NC(=O)C(C)C1 | 0 |
CC1(C)CCCC2(C)C1CCC1(C)C(CCc3ccoc3)C(=COS(=O)(O)=[OH+])CCC12.C[NH+](C)C(=N)N | 0 |
CC1=CC(=O)OC2CC(CCC(C)C=CC=CCC1)OC(O)(C1CSC(=O)N1)C2 | 0 |
CCCCCCCCCCCCCC(=O)OC1CCC(NC(=O)C(OC)C(O)C(O)C(O)C=CC(C)C)C(=O)NC1 | 0 |
CN(CCC(N)CC(=O)NC1C=CC(n2ccc(=N)[nH]c2=O)OC1C(=O)O)C(=N)N | 0 |
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