smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
COC(=O)c1cc(=O)nc2cc3cccccc3n12 | 0 |
Cc1cc(=O)n(-c2cc3cccccc-3n2)[nH]1 | 0 |
Cc1cc(=O)n2c(cc3cccccc32)n1 | 0 |
CCOC(=O)c1c2cccccc2n2c(=O)cc(C)nc12 | 0 |
CCOC(=O)c1cnc2cc3cccccc3n2c1=O | 0 |
Nc1ncc2ncn(C3CCC(CO)O3)c2n1 | 0 |
CC(=O)OCC1C(OC(C)=O)CC2OC(=O)CC21 | 0 |
O=C(O)C1(C(=O)O)CC23CCC2(COC3)C1 | 0 |
O=C(O)C1C(C(=O)O)C2C3C4C1C1C2C3C41 | 0 |
S=C1OC2C3C4CC5C3C(O1)C1C5C4C21 | 0 |
CC(=CC(=O)O)C1=C(C)CC2OCC(=O)C(C)C2C1 | 0 |
CC(=O)OC1CCC2(C)C(=CCC3C4=CC=C(C(C)=O)C4(C)CCC32)C1 | 0 |
CC1=C2C3OC(=O)C(C)C3C(O)CC2(C)C(=O)CC1 | 0 |
O=C1C=CC2(CCCCCCC2=O)CC1 | 0 |
Cc1cc(C(C)C)cc(=O)c(O)c1 | 0 |
Oc1nc2ccccc2c2c1CCO2 | 0 |
CC1=C2C(O)C(C(C)CO)C(O)CC2(C)C(O)CC1 | 0 |
OCC1(CO)CCC1(CO)CO | 0 |
COC(=O)C1=CCC2C(C(=O)OC)CCC2(C)CC(O)=C1C(=O)OC | 0 |
CC12CCC(O)CC1=CCC1C2C(O)CC2(C)C(O)CCC12 | 0 |
CCC(C)C(NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(NC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(N)C(C)C)C(C)O)C(=O)O | 0 |
O=c1c(=O)c2c3c(ccc12)OCO3 | 0 |
Nc1ncnc2c1ncn2C1CC(CO)C(CO)O1 | 0 |
CC12CCC3C(CCC4(C=N)CC(=O)CCC34C)C1CCC2O | 0 |
COc1cc2c(c(OC)c1OC)-c1ccc(=O)c(OC)cc1C(NC(C)=O)CC2 | 0 |
CCOC(=O)C1(C)CCC(C(C(=O)O)C(=O)O)CC1=O | 0 |
CC1CCC(=[N+](C)[N-]c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C2CCC(C(C)C(=O)O)C=C12 | 0 |
CC(=O)OC1CCC2C3CCC4(C)CC(=O)C=CC4(C)C3CCC12C | 0 |
CC1CC(=O)C2CCCC1C2=O | 0 |
CC1(CC(=O)O)C(=O)CCCC1=O | 0 |
COC(=O)C1C=CCC2CCCCC21N1CCCC1 | 0 |
Cc1cccc(O)c(=O)c1 | 0 |
NC(=O)Nn1c2c(c3c1CCCC3)CCCC2 | 0 |
CC1=C2CCC(O)CC2(C)C(O)C1C | 0 |
C=CCC12CCC(O)C1(C)CCC(=O)C2=NN | 0 |
C=CCC12CCC(=O)C1(C)CC=C(O)C2=O | 0 |
C=CCC1(C)CCCCC1(O)CS(=O)c1ccccc1 | 0 |
C=CCOC1=C2CCC(O)C2(C)CCC1=O | 0 |
CC12CCC3(OCCO3)C(OC(=O)c3ccccc3)=C1CCC21OCCO1 | 0 |
CC(=O)C1CC2=C(CCC1=O)CCC1(CC2)OCCO1 | 0 |
CC1=CC(=O)C2(C)CCC3(O)CCCC132 | 0 |
OCC1C2C=CC(O2)C1CO | 0 |
O=C1c2c(c3c4ccccc4n4c3c3c2c2ccccc2n3CC=CC4)C(=O)N1Cc1ccccc1 | 0 |
CC(=O)OCCOCn1c2ccccc2c2c3c(c4c5ccccc5n(COCCOC(C)=O)c4c21)C(=O)N(Cc1ccccc1)C3=O | 0 |
O=C1c2c(c3c4ccccc4n(CC4CO4)c3c3[nH]c4ccccc4c23)C(=O)N1Cc1ccccc1 | 0 |
CC(=O)OCCOCn1c2ccccc2c2c3c(c4c5ccccc5n(COCCO)c4c21)C(=O)N(Cc1ccccc1)C3=O | 0 |
O=C1c2c(c3c4ccccc4n(COCCO)c3c3[nH]c4ccccc4c23)C(=O)N1Cc1ccccc1 | 0 |
COC(=O)C1=C(C(=O)OC)SC(=Cc2ccccc2C=C2SC(C(=O)OC)=C(C(=O)OC)S2)S1 | 0 |
Nc1ccc2c(c1)CC1c3ccccc3C(C2)c2ccccc21 | 0 |
O=C(O)c1ccc([N+](=O)[O-])c2c(=O)c3ccccc3[nH]c12 | 0 |
COc1cc2cccc(OC)c(=O)c2c(O)c1OC | 0 |
CC1(C)CC(=O)c2c(oc3cc(O)c(O)cc23)C1 | 0 |
COc1c(OC(C)=O)ccc(C=C2N=C(C)OC2=O)c1[N+](=O)[O-] | 0 |
O=C(O)C(=Cc1ccccc1Cl)S(=O)(=O)c1ccccc1 | 0 |
COc1ccc(-n2cc3c(c2)C(=O)OC3=O)cc1OC | 0 |
Nc1ccc(C(=O)O)c2[nH]c3ccccc3c(=O)c12 | 0 |
O=Cc1ccc(-c2ccc(-c3ccc(C=O)s3)o2)s1 | 0 |
S=C1SCC2CCCN12 | 0 |
O=C(O)c1cocc1C(=O)O | 0 |
O=C(O)c1sc(=S)sc1C(=O)O | 0 |
S=c1sc2sc(=S)sc2s1 | 0 |
C=C1CCC2C(C)(CO)C(O)CCC2(C)C1CC(O)C(=CCO)C(=O)O | 0 |
CCOC(=O)C1C(c2ccccc2)=C(c2ccccc2)C(c2ccccc2)=C1c1ccccc1 | 0 |
O=C1c2ccccc2C(=O)c2c1c(-c1ccccc1)cc(CCO)c2-c1ccccc1 | 0 |
C=CCn1c(-c2ccccc2)nn(CC(=O)Nn2c(C)nc3ccccc3c2=O)c1=S | 0 |
Nc1nc(Cl)c2ncn(C3OC(CO)CC3F)c2n1 | 0 |
Nc1nc(O)c2ncn(C3OC(CO)CC3F)c2n1 | 1 |
CC(C(N)=O)N(C)C(=O)c1cnc2ccccc2c1 | 0 |
CC(C(N)=O)N(C)C(=O)c1cc2ccccc2[n+](Cc2ccccc2)c1.[Br-] | 0 |
CC1C(=O)N=C2C(=CN(Cc3ccccc3)c3ccccc32)C(=O)N1C | 0 |
O=c1c2cc(Br)ccc2oc2ccc(Br)cc12 | 0 |
N#Cc1ccc2oc3ccc(C#N)cc3c(=O)c2c1 | 0 |
Cl.N=C(N)c1ccc2oc3ccc(C(=N)N)cc3c(=O)c2c1 | 0 |
O=C(CCNC12CC3CC(CC(C3)C1)C2)c1ccccc1 | 0 |
OC(CCNC12CC3CC(CC(C3)C1)C2)c1ccccc1 | 0 |
O=S(=O)(c1ccccc1)N1CCCC(c2ccccc2)CC1 | 0 |
CCOC(=O)CC1NCCc2cc(OC)c(OC)c([N+](=O)[O-])c21 | 0 |
COc1nc2c(nnn2C2OCC(O)C(O)C2O)c(=O)n1C | 0 |
COc1nc2c(nnn2C2OC(CO)C(O)C(O)C2O)c(=O)n1C | 0 |
COc1nc(N)c(N=O)c(=O)n1C | 0 |
COc1nc(N)c(N(C(C)=O)C(C)=O)c(O)n1 | 0 |
COc1nc(N)c(NC2OC(CO)C(O)C(O)C2O)c(=O)n1C | 0 |
COc1nc(O)c2nn[nH]c2n1 | 0 |
COc1nc(O)c2nc[nH]c2n1 | 0 |
COc1nc2ncn(C(C)=O)c2c(=O)n1C | 0 |
O=C1C2C3C=C4c5ccccc5N(c5ccccc5)C4(C2C(=O)N1Cc1ccccc1)C1C(=O)N(Cc2ccccc2)C(=O)C31 | 0 |
CC(=O)N1c2ccccc2C2=CC3C4C(=O)N(c5ccccc5)C(=O)C4C21C1C(=O)N(c2ccccc2)C(=O)C31 | 0 |
O=C1C=CC(=O)c2c1ccc1c2[nH]c2ccccc21 | 0 |
O=C1c2ccccc2C(=O)c2c1ccc1c2[nH]c2ccccc21 | 0 |
CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CC(O)CCCCC(O)CC(O)C(C)N)OC(=O)CC(CC(=O)O)C(=O)O | 0 |
Oc1ccc2c(c1)OCC1c3cc4c(cc3OC21)OCO4 | 0 |
COc1cc(OC)c(C2=NOC(n3c4ccccc4c4ccccc43)C2)c(OC)c1 | 0 |
C=C1CCC2C(C)(CO)C(O)CCC2(C)C1CC=C1CCOC1=O | 0 |
C=C1CCC2C(C)(CO)C(O)CCC2(C)C1CC(O)C1=CCOC1=O | 0 |
COc1cc(Br)c(CC2=NCCc3cc(OC)c(OC)cc32)cc1OC | 0 |
CCCC(O)C(O)c1ccc2c(c1O)C(=O)c1c(OC)cccc1C2=O | 0 |
COc1ccc2c(c1OC)C1=NCCc3c(OC)c(OC)c(OC)c-2c31 | 0 |
CCC(O)C1Cc2c(C)cc3c(c2O1)C(=O)c1ccccc1C3=O | 0 |
COc1cc2c3c(c1OC)C(=O)C=C3N(S(=O)(=O)c1ccc(C)cc1)CC2 | 0 |
COc1cc2ccnc(-c3n[nH]c4cc(OC)c(OC)cc34)c2cc1OC | 0 |
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