smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CCN(CC)S(=O)(=O)c1ccc2c(c1)C(=O)[OH+][Cu-2](O)[OH+]2 | 0 |
Cc1c2c(Cl)c3c(c(Cl)c2c(C)c2c(Cl)c4c(c(Cl)c12)C(c1ccccc1)(c1ccccc1)C4(c1ccccc1)c1ccccc1)C(c1ccccc1)(c1ccccc1)C3(c1ccccc1)c1ccccc1 | 0 |
O=C1CSC(c2ccc([N+](=O)[O-])cc2)N1c1nc(-c2ccc3c(c2)CCCC3)cs1 | 1 |
O=C1NC(=S)NC1=Cc1c(-c2ccccc2)[nH]c2ccccc12 | 0 |
CCN(CC)CCON=C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C | 0 |
CC12CCC(O)CC1=CCC1C2CCC2(C)C(=NOCCN3CCCC3)CCC12 | 0 |
CCN(CC)CCON=C1CCC2C3CCc4cc(OC)ccc4C3CCC12C.Cl | 0 |
COc1ccc2c(c1)CCC1C2CCC2(C)C(=NOCCN3CCCC3)CCC12.Cl | 0 |
CCCC1C(=O)NC(=N)N1C(=O)OCc1ccccc1 | 0 |
CCC(C)C1C(=O)NC(=N)N1C(=O)OCc1ccccc1 | 0 |
N=C1NC(=O)C(CCC(N)=O)N1C(=O)OCc1ccccc1 | 0 |
CSCCC1C(=O)NC(=N)N1C(=O)OCc1ccccc1 | 0 |
N=C1NC(=O)C(CSCc2ccccc2)N1C(=O)OCc1ccccc1 | 0 |
N=C1NC(=O)C(Cc2c[nH]c3ccccc23)N1C(=O)OCc1ccccc1 | 0 |
CC(=O)OC(C)(C)CCC(=O)C(C)(O)C1C(O)CC2(C)C3CCc4c(cc(OC5OC(CO)C(O)C(O)C5O)c(O)c4C)C3(C)C(=O)CC12C | 0 |
CC(=O)OC(C)(C)CCC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(C)=C(OC5OC(CO)C(O)C(O)C5O)C(=O)CC4C3(C)C(=O)CC12C | 0 |
CCCCOC(C)(C)C=CC(O)C(C)(O)C1C(O)CC2(C)C3CCc4c(cc(OC5OC(CO)C(O)C(O)C5O)c(O)c4C)C3(C)C(=O)CC12C | 0 |
Cc1c(O)c(OC2OC(CO)C(O)C(O)C2O)cc2c1CCC1C2(C)C(=O)CC2(C)C(C(C)(O)C3CCC(C)(C)O3)C(O)CC12C | 0 |
C=C(C)CCC(=O)C(C)(O)C1C(O)CC2(C)C3CCc4c(cc(OC5OC(CO)C(O)C(O)C5O)c(O)c4C)C3(C)C(=O)CC12C | 0 |
C=C(C)C=CC(O)C(C)(O)C1C(O)CC2(C)C3CCc4c(cc(OC5OC(CO)C(O)C(O)C5O)c(O)c4C)C3(C)C(=O)CC12C | 0 |
C=C(C)CCC(O)C(C)(O)C1C(O)CC2(C)C3CCc4c(cc(OC5OC(CO)C(O)C(O)C5O)c(O)c4C)C3(C)C(=O)CC12C | 0 |
CC(C)=CCC(O)C(C)(O)C1C(O)CC2(C)C3CCc4cc(O)c(OC5OC(CO)C(O)C(O)C5O)cc4C3(C)C(=O)CC12C | 0 |
Cc1c(O)c(OC2OC(CO)C(O)C(O)C2O)cc2c1CCC1C2(C)C(=O)CC2(C)C(C(C)(O)C(=O)CCC(C)(C)O)C(O)CC12C | 0 |
CC(=O)C1C(O)CC2(C)C3CCc4cc(O)c(OC5OC(CO)C(O)C(O)C5O)cc4C3(C)C(=O)CC12C | 0 |
CC1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)CC2C1=CCC1C2(C)C(=O)CC2(C)C(C(C)(O)C(=O)CCC(C)(C)O)C(O)CC12C | 0 |
Cc1c(O)c(OC2OC(CO)C(O)C(O)C2O)cc2c1C=CC1C2(C)C(=O)CC2(C)C(C(C)(O)C(=O)CCC(C)(C)O)C(O)CC12C | 0 |
Cc1c(O)c(OC2OC(CO)C(O)C(O)C2O)cc2c1CCC1C2(C)C(=O)CC2(C)C(C(C)(O)C(O)C=CC(C)(C)O)C(O)CC12C | 0 |
Cc1c(O)c(OC2OC(CO)C(O)C(O)C2O)cc2c1CCC1C2(C)C(=O)CC2(C)C(C(C)(O)C(O)CCC(C)(C)O)C(O)CC12C | 0 |
Cc1c(O)c(OC2OC(CO)C(O)C(O)C2O)cc2c1C=CC1C2(C)C(=O)CC2(C)C(C(C)(O)C(O)C=CC(C)(C)O)C(O)CC12C | 0 |
CC(=O)OC(C)(C)C=CC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(C=C(OC5OC(CO)C(O)C(O)C5O)C(=O)C4(C)C)C3(C)C(=O)CC12C | 0 |
O=C(Nc1ccc(C=Cc2ccc(NC(=O)c3ccc4ccccc4c3O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1)c1ccc2ccccc2c1O.[NaH] | 1 |
CCOc1cc2c(cc1O)C(=NO)CC1C2CCC2(C)C(O)CCC12 | 0 |
N#Cc1ccc(Oc2nc3ccccc3nc2-c2ccccc2)cc1 | 0 |
Fc1ccc(Oc2nc3ccccc3nc2-c2ccccc2)cc1 | 0 |
O=P(O)(O)CC1OC(CO)C(O)C1O | 0 |
N.O=[N+]([O-])c1ccc(OP(=O)(O)OCC2OC(CP(=O)(O)O)C(O)C2O)cc1 | 0 |
CN(C)CC[N+](C)(C)[B+][C-](O)O | 0 |
C[N+]1(C)CC[N+](C)(C)B1[C-](O)O.[Br-] | 0 |
CC(=O)OCc1nc(C#N)c(N)o1 | 0 |
CCOP(=O)(Cc1nc(C#N)c(N)o1)OCC | 0 |
N#Cc1nc(-c2ccccn2)oc1N | 0 |
N#Cc1nc(-c2cccnc2)oc1N | 0 |
CN1CCOC(c2ccc(Cl)cc2)O1 | 0 |
[O-][Cl+3]([O-])([O-])O.c1ccc(C2=NN2c2ccccc2)cc1 | 0 |
CN1CCCOC(c2ccc(Cl)cc2)O1 | 0 |
CN1CCCOC(c2ccc([N+](=O)[O-])cc2)O1 | 0 |
CC(C)N1CCCOC(c2ccc([N+](=O)[O-])cc2)O1 | 0 |
CC1(C)C2CCC1(C)C(OC(=O)C=CC(=O)OC1CC3CCC1(C)C3(C)C)C2 | 0 |
COc1cc2c3c(c1OC)C(=O)C(=O)C1=C3N(CCC1)CC2 | 0 |
Cc1ccc2c3c(cnc2n1)C(=O)OCCN3C | 0 |
N#CCCSC1SC(=C2SC3=C(SCCS3)S2)SC1SCCC#N | 0 |
Nc1c(Cl)ncnc1NC1CC1CO | 0 |
CC(C)(C)c1cc2c(O)c(c1)C(c1ccccc1)c1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1O)C(c1ccccc1)c1cc(C(C)(C)C)cc(c1O)C2 | 0 |
CC1CCN(c2nnc(Cl)cc2C(=O)c2ccccc2)CC1 | 0 |
CC1(O)C2C3CC4C5C3C1C(O)(C5Br)C42 | 0 |
OC1(c2c(F)c(F)c(F)c(F)c2F)C2C3CC4C5C3C1C(O)(C5Br)C42 | 0 |
Cc1cc(CN(Cc2ccccc2)Cc2nc3ccccc3[nH]2)c(O)c(CN(Cc2nc3ccccc3[nH]2)Cc2nc3ccccc3[nH]2)c1.Cl | 0 |
Cc1cc(O)nc2cc(NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)OC(C)(C)C)ccc12 | 0 |
Cc1cc(O)nc2cc(NC(=O)C(CCCNC(=N)N)NC(=O)OCc3ccccc3)ccc12.O=C(O)O | 0 |
Oc1nnc(Nc2ccccc2)c2nnn(Cc3ccccc3)c12 | 0 |
OCC1OC(n2cnc3cccnc32)CC1O | 0 |
Nc1ccnc2c1ncn2C1CC(O)C(CO)O1 | 0 |
CSC1=C(C#N)C(=C(C#N)C#N)NC(C)=C1C(C)=O | 0 |
CC(=O)C1=C(C)NC(=C(C#N)C#N)C(C#N)=C1 | 0 |
O=C(O)C(Oc1ccc2cc(Br)ccc2c1)C(=O)O | 0 |
COc1ccc2cc(C(=O)NCCCNC(=O)c3ccc4cc(OC)ccc4c3)ccc2c1 | 0 |
O=C(NCCCNC(=O)c1ccc2cc(O)ccc2c1)c1ccc2cc(O)ccc2c1 | 0 |
COc1cc2ccc(C(=O)NCCCNC(=O)c3ccc4cc(OC)c(OC)cc4c3)cc2cc1OC | 1 |
O=C(C=Cc1cc(F)ccc1F)OCCc1ccccc1 | 0 |
O=C(CCc1cc(O)ccc1O)OCCc1ccccc1 | 0 |
NC(=O)Nc1ccc(C(=O)NCCCNC(=O)c2ccc(NC(N)=O)cc2)cc1 | 0 |
O=C(NCCCNC(=O)c1ccc2cc(O)c(O)cc2c1)c1ccc2cc(O)c(O)cc2c1 | 0 |
COc1ccc2nc3c(nc2c1)C(C)(C)C=C3c1ccc(Br)cc1 | 0 |
O=c1[nH]c(=O)n(COCc2ccccc2)c2ccsc12 | 0 |
COC(=O)c1c(C)cccc1C1CN=NC12Cc1cccc(C)c1C2=O | 0 |
O=c1ccn(C2CC2CO)c(=O)[nH]1 | 0 |
OCC1CC1n1cnc2c(O)ncnc21 | 0 |
Cc1cn(C2CC2CO)c(=O)[nH]c1=O | 0 |
O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.OC1CCN2CCCC12 | 0 |
O=C1CCN2CCCC12.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1 | 0 |
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1CCSC | 0 |
COC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1CCSC | 0 |
COC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1CCS(C)=O | 0 |
O=C1CC(=CO)C(=O)c2ccccc2N1 | 0 |
CSC(SC)=C1CC(=O)Nc2ccccc2C1=O | 0 |
CSC1=Nc2ccccc2-c2nc3ccccc3cc2C1 | 0 |
O=C1Cc2cn[nH]c2-c2ccccc2N1 | 0 |
CCc1ccc(C=CC(=O)C2CN(CC)CCC2(O)C=Cc2ccc(CC)cc2)cc1.Cl | 0 |
COc1ccc(C=NNC(=O)c2ccc(O)c(CN(C)C)c2)cc1.Cl | 0 |
COC(CNC(=O)C(C)NC(=O)C(C)NC(=O)c1ccccc1)OC | 0 |
COC(CN(C)C(=O)C(C)NC(=O)c1ccccc1)OC | 0 |
COC(CNC(=O)CNC(=O)c1ccc(C(F)(F)F)cc1)OC | 0 |
COC(CNC(=O)C(C)NC(=O)C=Cc1ccccc1)OC | 0 |
COC(CNC(=O)C(C)NC(=O)CCc1ccccc1)OC | 0 |
O=[N+]([O-])c1cccc(-c2ncc3c(n2)-c2ccccc2C3)c1 | 0 |
O=C1c2ccccc2-c2nc(-c3cccc([N+](=O)[O-])c3)nnc21 | 0 |
CC(NC(=O)c1ccccc1)NC(=O)C(C)C(=O)Nc1ccccc1 | 0 |
CC(NC(=O)Cc1ccccc1)NC(=O)C(C)C(=O)NCc1ccccc1 | 0 |
CC(NC(=O)Cc1ccccc1)NC(=O)C(C)C(=O)Nc1ccccc1 | 0 |
CC(NC(=O)C(C)C(=O)Nc1ccc(C(F)(F)F)cc1)C(N)=O | 0 |
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