smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
Cn1cc(B(O)O)c(=O)[nH]c1=O | 0 |
O=c1[nH]c(=O)n(Cc2ccccc2)cc1B(O)O | 0 |
COc1nc(=O)n(C)cc1B(O)O | 0 |
Cc1sc(C)c2c1C(=O)CC2N.Cl | 0 |
Cl.NC1CC(=O)c2cc(Cl)sc21 | 0 |
COC(=O)c1cc(C(=CCCN)c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC.Cl | 0 |
COC(=O)CCCC=C(c1cc(Cl)c(OC)c(C(=O)OC)c1)c1cc(Cl)c(OC)c(C(=O)OC)c1 | 1 |
CC1=COC2OC3(C)CCC4C(C)CCC1C24OO3 | 0 |
CC1CCC2C(C)C(O)OC3OC4(C)CCC1C32O4 | 0 |
CC1=COC2OC3(C)CCC4C(C)CCC1C24O3 | 0 |
C=C1C(O)OC2OC3(C)CCC4C(C)CCC1C24O3 | 0 |
C=C1C(OO)OC2OC3(C)CCC4C(C)CCC1C24O3 | 0 |
CC(=O)C1CCC(C)C2CCC3(C)OOC12C(OC=O)O3 | 0 |
C=C1C(O)OC2OC3(C)CCC4C(C)CCC1C24OO3 | 0 |
C=C1C(OC)OC2OC3(C)CCC4C(C)CCC1C24O3 | 0 |
COc1cc2cc(C(=O)N3CC(CCl)c4c3cc(NC(=O)OCc3ccc([N+](=O)[O-])cc3)c3ccccc43)[nH]c2c(OC)c1OC | 0 |
Cc1cccc2c(N)c3cccc(C(=O)NCC[N+]4(Cc5ccc([N+](=O)[O-])cc5)CCOCC4)c3nc12.Cl.[Cl-] | 0 |
COCC[N+](CCNC(=O)c1cccc2c(N)c3cccc(C)c3nc12)(CCOC)Cc1ccc([N+](=O)[O-])cc1.Cl.[Cl-] | 0 |
COc1ccc2[nH]c(S(=O)(=O)N3CC(CCl)c4ccc(N)cc43)cc2c1 | 0 |
COc1ccc2[nH]c(C(=O)N3CC(CCl)c4ccc(N)cc43)cc2c1 | 0 |
COc1cc2cc(C(=O)N3CC(CCl)c4c3cc(NC(=O)C(C)Nc3c([N+](=O)[O-])cc(C(=O)NCCN(C)C)cc3[N+](=O)[O-])c3ccccc43)[nH]c2c(OC)c1OC.Cl | 0 |
COc1cc2cc(C(=O)N3CC(CCl)c4ccc(N5CCN[Cr]567([O+]=C(C)[CH-]C(C)=[O+]6)[O+]=C(C)[CH-]C(C)=[O+]7)cc43)[nH]c2c(OC)c1OC.[O-][Cl+3]([O-])([O-])[O-] | 0 |
O=c1c(O)c(-c2cc(O)c(O)cc2O)oc2cc(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12 | 0 |
CC(=O)c1c(O)cc(O)c(-c2c(C)cc(O)c3c2C(=O)c2cccc(O)c2C3=O)c1O | 0 |
COc1ccc(-n2c(SC(CN3CCOCC3)CN3CCCC3=O)nc3ccccc3c2=O)cc1.Cl | 0 |
Nc1nnc(-c2ccco2)c(-c2ccco2)n1 | 0 |
Sc1ncc(-c2cncc(-c3cnc(S)nc3)n2)cn1 | 0 |
C1OCN2c3nonc3N3COCN4c5nonc5N1C2C43 | 0 |
CN(C)c1c(C2OC(CO)C(O)C2O)c(=O)c1=O | 0 |
CN(C)c1c(C2CC(O)C(CO)O2)c(=O)c1=O | 0 |
OCC1OC(c2cccc3cc(O)c(O)cc23)CC1O | 0 |
Cn1cc2c(=O)n3ncn(-c4ccc(Br)cc4)c3nc2n1 | 0 |
CCOC(=O)C(C#N)=CN(CC)N=Cc1ccccc1 | 0 |
CCOC(=O)C1(C(=O)OCC)C=C(c2ccccc2)N(C2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C1=S | 0 |
CCOC(=O)C(C(=O)OCC)C(=S)NC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
COc1cc(OC)c2c(O)c(S(=O)(=O)c3ccc(C)cc3)c(=O)oc2c1 | 0 |
COc1ccc2c(O)c(S(=O)(=O)c3ccc(C)cc3)c(=O)oc2c1OC | 0 |
Cc1ccc(S(=O)(=O)c2c(O)c3ccc(O)c(C)c3oc2=O)cc1 | 0 |
Cc1ccc(S(=O)(=O)c2c(O)c3ccccc3n(C)c2=O)cc1 | 0 |
Cc1cc(C)c2c(O)c(S(=O)(=O)c3ccc(Cl)cc3)c(=O)oc2c1 | 0 |
O=C1CC(=O)n2cnc3cccc(c32)N1 | 1 |
CCCC1C(=O)Nc2cccc3ncn(c23)C1=O | 0 |
C=CCC1C(=O)Nc2cccc3ncn(c23)C1=O | 0 |
CCOC(=O)CC(=O)Nc1cccc2nc[nH]c12 | 0 |
CCCC(C(=O)Nc1cccc2nc[nH]c12)C(=O)OCC | 0 |
C=CCC(C(=O)Nc1cccc2nc[nH]c12)C(=O)OCC | 0 |
C1=NCCNCCNCCN=Cc2ccc(cc2)OCc2cccc(n2)COc2ccc1cc2 | 0 |
C1=NCCNCCN=Cc2ccc(cc2)OCc2cccc(n2)COc2ccc1cc2 | 0 |
C1=Nc2ccc(cc2)N=Cc2ccc(cc2)OCc2cccc(n2)COc2ccc1cc2 | 0 |
C1=Nc2ccc(cc2)-c2ccc(cc2)N=Cc2ccc(cc2)OCc2cccc(n2)COc2ccc1cc2 | 0 |
C1=NCCNCCNCCN=Cc2ccccc2OCc2cccc(n2)COc2ccccc21 | 0 |
CCCCCCCCC[n+]1cccc(C2C(C(=O)OCC)=C(C)NC(C)=C2C(=O)OCC)c1.[Br-] | 0 |
CC1=C(C(=O)OC23CC4CC(CC(C4)C2)C3)C(c2ccccc2OC(F)F)C(C(=O)OC23CC4CC(CC(C4)C2)C3)=C(C)N1 | 0 |
Cc1[nH]c(-c2ccccc2)c(O)c1C(=O)OC12CC3CC(CC(C3)C1)C2 | 0 |
Cc1[nH]c(-c2ccccc2)c(O)c1C(=O)OC1CC(C)CCC1C(C)C | 0 |
CCC12CC(c3ccccc3)C(C(=O)N1)C(=O)N2 | 0 |
CC1=C(C(N)=O)C(c2ccncc2)C(C#N)=C2SCC(=O)N12 | 0 |
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1c[nH]nc1-c1ccccc1 | 0 |
CCC(c1nc2ccccc2c(=O)n1NC(=O)C(C)(C)C)C1(O)CCCCC1 | 0 |
O=c1n(CCCN2CCOCC2)nc2n1-c1ccc3ccccc3c1SC2 | 0 |
O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2n1-c1ccc3ccccc3c1SC2 | 0 |
OCc1cc2c(ccc3sc4ccc5sc6ccc7ncccc7c6c5c4c32)s1 | 0 |
O=S1OCC(CCCl)O1 | 0 |
N=c1ccn(C2CC(O)C(COP(=O)(S)OC3CC(n4ccc(=N)[nH]c4=O)OC3CO)O2)c(=O)[nH]1 | 0 |
c1ccc(CSP234N5CCN2CCN3CCN4CC5)c(CSP234N5CCN2CCN3CCN4CC5)c1 | 0 |
c1cc(CSP234N5CCN2CCN3CCN4CC5)cc(CSP234N5CCN2CCN3CCN4CC5)c1 | 0 |
c1cc(CSP234N5CCN2CCN3CCN4CC5)ccc1CSP123N4CCN1CCN2CCN3CC4 | 0 |
NS(=O)(=O)c1nnc(N=C(CCC(=O)O)C(=O)O)s1 | 0 |
Clc1ccc(C(Cc2ccccc2)c2c(Cl)nc(N3CCNCC3)nc2Cl)cc1 | 0 |
Clc1ccc(C(Cc2cccc(Cl)c2)c2c(Cl)nc(N3CCNCC3)nc2Cl)cc1 | 0 |
CCOC(=O)C1(N)CCc2[nH][nH]c(=O)c2C1 | 0 |
CCOC(=O)C1(NC(=O)OC(C)(C)C)CCc2[nH]oc(=O)c2C1 | 0 |
COc1ccc(C2=NOC(N)(c3ccc(OC)cc3)C2)cc1 | 0 |
CCN(CC)P1(=S)Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)O1 | 0 |
CCOC(=O)CCN1C(=O)c2ccc(NC(=O)C(=O)O)cc2S1(=O)=O | 0 |
O=C(O)CCC(=O)Nc1ccc2c(c1)S(=O)(=O)N(CC(=O)O)C2=O | 0 |
CCOC(=O)N1c2c(c3ccccc3n2C(=O)OCC)C(=O)C(OC)N1C(=O)OCC | 0 |
CCOC(=O)n1c2ccccc2c2c(O)c(OC)c3c(c21)C(=O)NC3=O | 0 |
Cl.Nc1nc(Cl)c(N)c(NCC2(CO)CC(CCCc3ccccc3)C2)n1 | 0 |
C=C(C)C1CCC2(C)CCC3(C)C(C)(CCC4C5(C)CCC(OC(=O)CCC(=O)O)C(C)(C)C5CCC43C)C12 | 1 |
O=C(CCCCC1CCSS1)N(C(=O)NC1CCCCC1)C1CCCCC1 | 0 |
NC(=O)CNC(=O)CCCCC1CCSS1 | 1 |
Nc1ncnc2c1ncn2C1COC(CO)C1CO | 0 |
Cc1cn(C2COC(CO)C2CO)c(=O)[nH]c1=O | 1 |
Nc1ncnc2c1ncn2C1CCC(CO)OC1 | 0 |
Nc1nc(O)c2ncn(C3CCC(CO)OC3)c2n1 | 0 |
COc1ccc(-c2c(-c3ccccc3)c(C)c3ccccn23)cc1 | 0 |
CC(CC=CC(C)(C)O)C1CCC2(C)C3CCC4C(C)(C)C(O)CCC45CC35CCC12C | 0 |
C#CC=CCCCCC=CC#CC#CCCCC#CC#CC(COS(=O)(=O)O)OS(=O)(=O)O.[NaH] | 1 |
COc1ccc(CN(Cc2ccc(OC)cc2)C(=O)CC2(O)C=CCC2)cc1 | 0 |
CC(C)c1nc2c(Cl)c3ncccc3cc2nc1O | 0 |
Oc1nc2cc(C(F)(F)F)ccc2nc1CBr | 0 |
CCOC(=O)C(C)c1nc2cc(N3CCN(C)CC3)c(F)cc2nc1O | 0 |
COC(=O)C1CCC(=O)N1C(c1cc(OC)c(OC)c(OC)c1)c1cc(OC)c(OC)c(OC)c1 | 0 |
COc1cc(C(c2cc(OC)c(OC)c(OC)c2)N2C(=O)CCC2C(=O)O)cc(OC)c1OC | 0 |
COC(=O)C1CCC(=O)N1C(c1cc(OC)c(OC)c(OC)c1)c1cccc2ccccc12 | 0 |
COc1cc(C(c2cccc3ccccc23)N2C(=O)CCC2C(=O)O)cc(OC)c1OC | 0 |
COc1cc(C(c2cccc3ccccc23)N2C(=O)CCC2C(=O)NCc2ccccc2)cc(OC)c1OC | 0 |
COc1cc(C2C3C=CC=C4CC=CC(=C43)C3CCC(=O)N32)cc(OC)c1OC | 0 |
COc1cc(C2c3c(ccc4ccccc34)C(=O)C3CCC(=O)N32)cc(OC)c1OC | 0 |
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