smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
O=C(Nc1cccnc1)[C@H]1CO[C@H]2CCN(c3ncc(F)cn3)C[C@H]2C1 | {
"ESOL (logS)": -4.9987158,
"LogP": 1.8807999999999998,
"Molecular Weight": 357.38900000000007,
"QED": 0.9034733675037794
} | C18H20FN5O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccnc1', '[5*]N1CC[C@@H]2OC[C@H]([15*])C[C@@H]2C1', '[14*]c1ncc(F)cn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CC[C@@H]2OC[C@H]([15*])C[C@@H]2C1', '[14*]c1ncc(F)cn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CC[C@@H]2OC[C@H]([15*])C[C@@H]2C1', ['6', '15']]] |
O=C(CCCl)NC(=O)Nc1cccc(NC(=O)CBr)c1 | {
"ESOL (logS)": -6.839298200000001,
"LogP": 2.2969999999999997,
"Molecular Weight": 362.61100000000005,
"QED": 0.7023972521834275
} | C12H13BrClN3O3 | ['[1*]C(=O)CCCl', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)CBr'] | [['[1*]C(=O)CCCl', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CBr', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']]] |
Cc1ccc(NC(=O)C2CC2)cc1NC(=O)N1CCOCC1 | {
"ESOL (logS)": -5.001645000000001,
"LogP": 2.2076200000000004,
"Molecular Weight": 303.36200000000014,
"QED": 0.8990968662177805
} | C16H21N3O3 | ['[16*]c1ccc(C)c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']]] |
CNC(=O)C1CCCCN1S(=O)(=O)c1cccc2ncccc12 | {
"ESOL (logS)": -4.7572806,
"LogP": 1.523999999999999,
"Molecular Weight": 333.41300000000007,
"QED": 0.9235633854317737
} | C16H19N3O3S | ['[5*]NC', '[1*]C([6*])=O', '[5*]N1CCCCC1[13*]', '[12*]S(=O)(=O)c1cccc2ncccc12'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[5*]N1CCCCC1[13*]', '[12*]S(=O)(=O)c1cccc2ncccc12', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCCCC1[13*]', ['6', '13']]] |
O=C(Nc1ccc2c(c1)COC2)c1cncn1-c1ccccc1 | {
"ESOL (logS)": -5.610613400000001,
"LogP": 3.1548000000000016,
"Molecular Weight": 305.337,
"QED": 0.8084409855384063
} | C18H15N3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)COC2', '[9*]n1cncc1[14*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)COC2', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1cncc1[14*]', ['6', '14']], ['[9*]n1cncc1[14*]', '[16*]c1ccccc1', ['9', '16']]] |
C[C@H](NC(=O)[C@H](C)[NH+]1CCCN(CC(F)F)CC1)c1ccc(Cl)cc1 | {
"ESOL (logS)": -7.449956599999999,
"LogP": 1.7613999999999994,
"Molecular Weight": 374.88300000000004,
"QED": 0.7958044582946886
} | C18H27ClF2N3O+ | ['[4*][C@H]([8*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N1CCC[NH+]([5*])CC1', '[4*]CC(F)F', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N1CCC[NH+]([5*])CC1', ['4', '5']], ['[4*]CC(F)F', '[5*]N1CCC[NH+]([5*])CC1', ['4', '5']], ['[4*][C@H]([8*])C', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
CN(C(=O)c1csc(-c2cccnc2)n1)c1ccc(OCc2ccc3ccccc3c2)cc1 | {
"ESOL (logS)": -10.664373200000004,
"LogP": 6.213900000000005,
"Molecular Weight": 451.5510000000002,
"QED": 0.3077831022674783
} | C27H21N3O2S | ['[5*]N([5*])C', '[1*]C([6*])=O', '[14*]c1csc([14*])n1', '[16*]c1cccnc1', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc2ccccc2c1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N([5*])C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc2ccccc2c1', ['8', '16']], ['[14*]c1csc([14*])... |
Cc1ccccc1NC(=O)c1c(NC(=O)CCC(=O)O)sc2c1CCCCC2 | {
"ESOL (logS)": -9.061142600000002,
"LogP": 4.381020000000003,
"Molecular Weight": 400.5000000000002,
"QED": 0.6271294999693099
} | C21H24N2O4S | ['[16*]c1ccccc1C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1sc2c(c1[16*])CCCCC2', '[5*]N[5*]', '[1*]C(=O)CCC(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC(=O)O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1sc2c(c1[16*])CCCCC2', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1sc2c(c1[16*])CCCCC2', ['6', '16']]] |
COc1ccc(-c2nc(CNC(=O)c3c(F)cccc3F)n[nH]2)cc1 | {
"ESOL (logS)": -6.9725452,
"LogP": 2.6885000000000003,
"Molecular Weight": 344.32099999999997,
"QED": 0.7457381696836894
} | C17H14F2N4O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1n[nH]c([14*])n1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c(F)cccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c(F)cccc1F', ['6', '16']], ['[4*]C[8*]', '[14*]c1n[nH]c([14*])n1', ['8', '14']], ['[14*]c1n[nH]c([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CN1CCN(C(=O)c2cc3cccnc3[nH]2)CC1 | {
"ESOL (logS)": -2.4294626,
"LogP": 0.9504999999999999,
"Molecular Weight": 244.29799999999997,
"QED": 0.8123048149966293
} | C13H16N4O | ['[5*]N1CCN(C)CC1', '[1*]C([6*])=O', '[14*]c1cc2cccnc2[nH]1'] | [['[1*]C([6*])=O', '[5*]N1CCN(C)CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc2cccnc2[nH]1', ['6', '14']]] |
O=C(NCCCn1cccn1)C1(c2ccc(F)cc2)CC1 | {
"ESOL (logS)": -7.2214846,
"LogP": 2.2603,
"Molecular Weight": 287.3380000000001,
"QED": 0.8284330997905033
} | C16H18FN3O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1cccn1', '[15*]C1([15*])CC1', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1([15*])CC1', ['6', '15']], ['[4*]CCC[8*]', '[9*]n1cccn1', ['8', '9']], ['[15*]C1([15*])CC1', '[16*]c1ccc(F)cc1', ['15', '16']]] |
O=C(/C=C1/c2ccccc2N(C(=O)c2ccc(-n3ccc(-c4ccccc4)n3)cc2Cl)CCC1(F)F)NCc1ccccn1 | {
"ESOL (logS)": -12.059575800000005,
"LogP": 6.973300000000006,
"Molecular Weight": 610.0640000000001,
"QED": 0.2108461025586642
} | C34H26ClF2N5O2 | ['[1*]C(=O)C=[7*]', '[5*]N1CCC(F)(F)C(=[7*])c2ccccc21', '[1*]C([6*])=O', '[16*]c1ccc([16*])c(Cl)c1', '[9*]n1ccc([14*])n1', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC(F)(F)C(=[7*])c2ccccc21', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(Cl)c1', ['6', '16']], ['[1*]C(=O)C=[7*]', '[5*]N1CCC(F)(F)C(=[7*])c2ccccc21', ['7', '7']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', ... |
C=C1CC2OC3[C@H]4C(CC[C@@](C)(OC(C)=O)[C@@H]24)[C@@H](C)C(=O)O[C@@]3(C)CC[C@H]1O | {
"ESOL (logS)": -4.296928400000002,
"LogP": 2.7706000000000013,
"Molecular Weight": 392.4920000000002,
"QED": 0.5458252790556054
} | C22H32O6 | ['[15*][C@]1(C)CCC2[C@@H]3C4OC(CC(=C)[C@H](O)CC[C@]4(C)OC(=O)[C@@H]2C)[C@@H]31', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@]1(C)CCC2[C@@H]3C4OC(CC(=C)[C@H](O)CC[C@]4(C)OC(=O)[C@@H]2C)[C@@H]31', ['3', '4']]] |
CCCC(=O)C(c1ccncc1)n1nnc2ccccc21 | {
"ESOL (logS)": -6.702539200000001,
"LogP": 2.7849000000000013,
"Molecular Weight": 280.331,
"QED": 0.7207020743390397
} | C16H16N4O | ['[8*]C([8*])C(=O)CCC', '[16*]c1ccncc1', '[9*]n1nnc2ccccc21'] | [['[8*]C([8*])C(=O)CCC', '[9*]n1nnc2ccccc21', ['8', '9']], ['[8*]C([8*])C(=O)CCC', '[16*]c1ccncc1', ['8', '16']]] |
COc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2cccnc2)cc1 | {
"ESOL (logS)": -10.103103,
"LogP": 4.322200000000004,
"Molecular Weight": 444.535,
"QED": 0.586633998091883
} | C26H28N4O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', '[15*]C1CCCCC1', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[14*]c1ccccn1', '[16*]c1cccnc1'] | [['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C([4*])[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1cccnc1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O'... |
CCCCN(C)C(=O)Cn1cc(CO)c2ccccc21 | {
"ESOL (logS)": -7.2240798,
"LogP": 2.392100000000001,
"Molecular Weight": 274.364,
"QED": 0.8788217630826309
} | C16H22N2O2 | ['[4*]CCCC', '[5*]N([5*])C', '[1*]C(=O)C[8*]', '[9*]n1cc([16*])c2ccccc21', '[8*]CO'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]CCCC', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1cc([16*])c2ccccc21', ['8', '9']], ['[8*]CO', '[9*]n1cc([16*])c2ccccc21', ['8', '16']]] |
O=S(=O)(NCCCSc1nccs1)c1c(F)cccc1F | {
"ESOL (logS)": -8.612369400000002,
"LogP": 2.8820000000000014,
"Molecular Weight": 350.43700000000007,
"QED": 0.6161419288438441
} | C12H12F2N2O2S3 | ['[12*]S(=O)(=O)c1c(F)cccc1F', '[5*]N[5*]', '[4*]CCC[4*]', '[11*]S[11*]', '[14*]c1nccs1'] | [['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1c(F)cccc1F', ['5', '12']], ['[11*]S[11*]', '[14*]c1nccs1', ['11', '14']]] |
C=CCSCC(NC(C)=O)C(=O)O | {
"ESOL (logS)": -5.5220176,
"LogP": 0.4949000000000001,
"Molecular Weight": 203.26299999999998,
"QED": 0.48694212231485495
} | C8H13NO3S | ['[4*]CC=C', '[11*]S[11*]', '[4*]CC([4*])C(=O)O', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([4*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[4*]CC=C', '[11*]S[11*]', ['4', '11']], ['[4*]CC([4*])C(=O)O', '[11*]S[11*]', ['4', '11']]] |
Nc1cc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)ccc1O | {
"ESOL (logS)": -6.3528424,
"LogP": 4.056800000000002,
"Molecular Weight": 365.332,
"QED": 0.28290334785549826
} | C17H10F3NO3S | ['[16*]c1ccc(O)c(N)c1', '[14*]c1ccc([14*])s1', '[6*]C([6*])=O', '[16*]c1cc(F)c(F)c(O)c1F'] | [['[6*]C([6*])=O', '[14*]c1ccc([14*])s1', ['6', '14']], ['[6*]C([6*])=O', '[16*]c1cc(F)c(F)c(O)c1F', ['6', '16']], ['[14*]c1ccc([14*])s1', '[16*]c1ccc(O)c(N)c1', ['14', '16']]] |
CN(CC1CCOC1)c1cc(Cl)ccc1C#N | {
"ESOL (logS)": -5.1076792,
"LogP": 2.684380000000001,
"Molecular Weight": 250.729,
"QED": 0.8276516073238492
} | C13H15ClN2O | ['[5*]N([5*])C', '[4*]C[8*]', '[15*]C1CCOC1', '[16*]c1cc(Cl)ccc1C#N'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[16*]c1cc(Cl)ccc1C#N', ['5', '16']], ['[4*]C[8*]', '[15*]C1CCOC1', ['8', '15']]] |
CCN(CC(O)c1cc(F)ccc1F)c1ccccc1 | {
"ESOL (logS)": -7.281907800000001,
"LogP": 3.524700000000002,
"Molecular Weight": 277.31399999999996,
"QED": 0.9034898464976345
} | C16H17F2NO | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC([8*])O', '[16*]c1cc(F)ccc1F', '[16*]c1ccccc1'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC([8*])O', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']], ['[4*]CC([8*])O', '[16*]c1cc(F)ccc1F', ['8', '16']]] |
C[C@@H](C(=O)NCc1ccc(S(C)(=O)=O)cc1)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1 | {
"ESOL (logS)": -13.265872600000005,
"LogP": 5.036300000000005,
"Molecular Weight": 534.6780000000003,
"QED": 0.3796763631052672
} | C30H34N2O5S | ['[1*]C(=O)[C@@H]([8*])C', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(S(C)(=O)=O)cc1', '[15*][C@H]1C[C@@]1([15*])C', '[4*]C([8*])[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@@H]([8*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([8*])C', '[15*][C@H]1C[C@@]1([15*]... |
C[C@H](NC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)N1CCCC[C@H]1C | {
"ESOL (logS)": -3.884101600000001,
"LogP": 0.2622000000000002,
"Molecular Weight": 331.43800000000016,
"QED": 0.7753941671179723
} | C14H25N3O4S | ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*][C@@H]1CCS(=O)(=O)C1', '[5*]N1CCCC[C@H]1C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N1CCCC[C@H]1C', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*][C@@H]1CCS(=O)(=O)C1', ['5', '15']]] |
CC(C)(O)c1cn(-c2ccc(C#N)cc2)nn1 | {
"ESOL (logS)": -3.2000004,
"LogP": 1.36638,
"Molecular Weight": 228.25500000000002,
"QED": 0.8418252480470221
} | C12H12N4O | ['[8*]C(C)(C)O', '[9*]n1cc([14*])nn1', '[16*]c1ccc(C#N)cc1'] | [['[8*]C(C)(C)O', '[9*]n1cc([14*])nn1', ['8', '14']], ['[9*]n1cc([14*])nn1', '[16*]c1ccc(C#N)cc1', ['9', '16']]] |
COc1ccc2cc(/C=C/c3nc4ccccc4n4nnnc34)ccc2c1 | {
"ESOL (logS)": -6.377948000000002,
"LogP": 4.004700000000002,
"Molecular Weight": 353.38500000000005,
"QED": 0.49034218947106023
} | C21H15N5O | ['[3*]OC', '[7*]=Cc1ccc2cc([16*])ccc2c1', '[7*]=Cc1nc2ccccc2n2nnnc12'] | [['[3*]OC', '[7*]=Cc1ccc2cc([16*])ccc2c1', ['3', '16']], ['[7*]=Cc1ccc2cc([16*])ccc2c1', '[7*]=Cc1nc2ccccc2n2nnnc12', ['7', '7']]] |
COc1ccc(NC(=O)Cn2nnc(C(=O)Nc3cccc(C)c3C)c2C)cc1OC | {
"ESOL (logS)": -9.011815400000001,
"LogP": 3.1115600000000008,
"Molecular Weight": 423.47300000000024,
"QED": 0.6046570463929783
} | C22H25N5O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1nnc([14*])c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc(C)c1C', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc(C)c1C', ['5', '16']], ['[1*]C([6... |
CCCC[C@@H](/C=N/NC(=O)NCC(=O)OCC)NC(=O)OC(C)(C)C | {
"ESOL (logS)": -9.3366618,
"LogP": 1.9179999999999993,
"Molecular Weight": 358.4390000000001,
"QED": 0.33049936269981744
} | C16H30N4O5 | ['[1*]C(=O)N/N=C/[C@@H]([4*])CCCC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[4*]CC', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)N/N=C/[C@@H]([4*])CCCC', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[1*]C(=O)N/N=C/[C@@H]([4*])CCCC', '[5*]N[5... |
CNC(=O)c1cc(NC(=O)c2cnns2)ccc1Cl | {
"ESOL (logS)": -4.573923799999999,
"LogP": 1.8033999999999997,
"Molecular Weight": 296.73900000000003,
"QED": 0.9044237451344705
} | C11H9ClN4O2S | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1ccc(Cl)c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnns1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cnns1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)c([16*])c1', ['6', '16']]] |
COC(=O)c1sc(NC(=O)c2cccnc2)c(C#N)c1C | {
"ESOL (logS)": -4.954350400000001,
"LogP": 2.3621000000000008,
"Molecular Weight": 301.3270000000001,
"QED": 0.8785215969118126
} | C14H11N3O3S | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1sc([14*])c(C#N)c1C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1sc([14*])c(C#N)c1C', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1sc([14*])c(C#N)c1C', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1cccnc1', ['6', '16']]] |
CCCOc1cccc([C@@H](O)[C@@]2(C#N)CC[C@H](CC)C2)c1 | {
"ESOL (logS)": -8.462093000000001,
"LogP": 4.228880000000004,
"Molecular Weight": 287.403,
"QED": 0.8515220638593428
} | C18H25NO2 | ['[4*]CCC', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[8*]C([8*])O', '[15*][C@H]1CC[C@@]([15*])(C#N)C1', '[8*]CC'] | [['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[8*]C([8*])O', '[15*][C@H]1CC[C@@]([15*])(C#N)C1', ['8', '15']], ['[8*]CC', '[15*][C@H]1CC[C@@]([15*])(C#N)C1', ['8', '15']], ['[8*]C([8*])O', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CC(=O)N(CCc1ccccc1)CC(=O)N1CCCC1CC(C)C | {
"ESOL (logS)": -8.8991874,
"LogP": 3.114700000000002,
"Molecular Weight": 330.4720000000001,
"QED": 0.770572176042309
} | C20H30N2O2 | ['[1*]C(C)=O', '[5*]N([5*])[5*]', '[4*]CC[8*]', '[16*]c1ccccc1', '[1*]C(=O)C[4*]', '[5*]N1CCCC1[13*]', '[8*]CC(C)C'] | [['[1*]C(C)=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCC1[13*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[8*]CC(C)C', '[5*]N1CCCC1[13*]', ['8', '13']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCN(CC)CCCC(C)Nc1c2ccccc2nc2c1c(C)nn2C.Cl | {
"ESOL (logS)": -10.789540600000002,
"LogP": 4.774120000000004,
"Molecular Weight": 389.9750000000001,
"QED": 0.6020837724620658
} | C21H32ClN5 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CCCC([4*])C', '[5*]N[5*]', '[16*]c1c2ccccc2nc2c1c(C)nn2C', 'Cl'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCC([4*])C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCC([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c2ccccc2nc2c1c(C)nn2C', ['5', '16']]] |
O=C(NNS(=O)(=O)c1ccccc1)c1csc(-c2cccnc2)n1 | {
"ESOL (logS)": -6.398496,
"LogP": 1.8283999999999994,
"Molecular Weight": 360.4200000000001,
"QED": 0.6761285788742281
} | C15H12N4O3S2 | ['[6*]C(=O)NNS(=O)(=O)c1ccccc1', '[14*]c1csc([14*])n1', '[16*]c1cccnc1'] | [['[6*]C(=O)NNS(=O)(=O)c1ccccc1', '[14*]c1csc([14*])n1', ['6', '14']], ['[14*]c1csc([14*])n1', '[16*]c1cccnc1', ['14', '16']]] |
COc1ccccc1Nc1nc(N)nc(COC(=O)C2CCCO2)n1 | {
"ESOL (logS)": -6.5949918,
"LogP": 1.4281999999999997,
"Molecular Weight": 345.35900000000015,
"QED": 0.7485017321249589
} | C16H19N5O4 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[14*]c1nc([14*])nc(N)n1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[14*]c1nc([14*])nc(N)n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[13*]C1CCCO1', ['6', '13']], ['[4*]C[8*]', '[14*]c1nc([14*])nc(N... |
COC(=O)Cc1cc(=O)c2cccc(C(F)(F)F)c2[nH]1 | {
"ESOL (logS)": -4.2496822,
"LogP": 2.2623999999999995,
"Molecular Weight": 285.221,
"QED": 0.8609831940766104
} | C13H10F3NO3 | ['[3*]OC', '[1*]C(=O)C[8*]', '[14*]c1cc(=O)c2cccc([16*])c2[nH]1', '[8*]C(F)(F)F'] | [['[1*]C(=O)C[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[8*]', '[14*]c1cc(=O)c2cccc([16*])c2[nH]1', ['8', '14']], ['[8*]C(F)(F)F', '[14*]c1cc(=O)c2cccc([16*])c2[nH]1', ['8', '16']]] |
Cn1c2ccccc2c2cc(C(=O)N3CCN(Cc4ccccc4)CC3)nc(-c3ccccc3)c21 | {
"ESOL (logS)": -8.763047200000003,
"LogP": 5.351500000000005,
"Molecular Weight": 460.58100000000013,
"QED": 0.3629965625729399
} | C30H28N4O | ['[14*]c1cc2c3ccccc3n(C)c2c([14*])n1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2c3ccccc3n(C)c2c([14*])n1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1cc2c3ccccc3n(C)c2c([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
CCOC(=O)C(=O)Nc1cccc(N2CCCCC2)c1C#N | {
"ESOL (logS)": -4.8239586,
"LogP": 2.05018,
"Molecular Weight": 301.34600000000006,
"QED": 0.6822184355822498
} | C16H19N3O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1C#N', '[5*]N1CCCCC1'] | [['[1*]C(=O)C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1C#N', ['5', '16']], ['[5*]N1CCCCC1', '[16*]c1cccc([16*])c1C#N', ['5', '16']]] |
CN1CCN(C2(CNC(=O)c3ccccc3F)Cc3ccccc3C2)CC1 | {
"ESOL (logS)": -6.288816600000002,
"LogP": 2.3405000000000005,
"Molecular Weight": 367.4680000000002,
"QED": 0.9010793038042018
} | C22H26FN3O | ['[5*]N1CCN(C)CC1', '[15*]C1([15*])Cc2ccccc2C1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[15*]C1([15*])Cc2ccccc2C1', '[5*]N1CCN(C)CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1F', ['6', '16']], ['[4*]C[8*]', '[15*]C1([15*])Cc2ccccc2C1', ['8', '15']]] |
NC1=NC(=O)/C(=C/c2cn(CCC(=O)O)nc2-c2ccc(F)cc2)S1 | {
"ESOL (logS)": -6.564821,
"LogP": 2.0928999999999998,
"Molecular Weight": 360.36999999999995,
"QED": 0.7901351088271582
} | C16H13FN4O3S | ['[7*]=C1SC(N)=NC1=O', '[7*]=Cc1cn([9*])nc1[14*]', '[8*]CCC(=O)O', '[16*]c1ccc(F)cc1'] | [['[7*]=C1SC(N)=NC1=O', '[7*]=Cc1cn([9*])nc1[14*]', ['7', '7']], ['[8*]CCC(=O)O', '[7*]=Cc1cn([9*])nc1[14*]', ['8', '9']], ['[7*]=Cc1cn([9*])nc1[14*]', '[16*]c1ccc(F)cc1', ['14', '16']]] |
CC(=O)N1CCCC1C(=O)Nc1ccc2c(c1)COC2 | {
"ESOL (logS)": -3.80649,
"LogP": 1.6661999999999997,
"Molecular Weight": 274.32000000000005,
"QED": 0.8920716676174005
} | C15H18N2O3 | ['[1*]C(C)=O', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)COC2'] | [['[1*]C(C)=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)COC2', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['6', '13']]] |
CCc1cc2ccccc2nc1-c1cc(-c2ccccc2)no1 | {
"ESOL (logS)": -6.949334200000002,
"LogP": 5.119200000000004,
"Molecular Weight": 300.361,
"QED": 0.5269092032552061
} | C20H16N2O | ['[8*]CC', '[14*]c1nc2ccccc2cc1[16*]', '[14*]c1cc([14*])on1', '[16*]c1ccccc1'] | [['[8*]CC', '[14*]c1nc2ccccc2cc1[16*]', ['8', '16']], ['[14*]c1nc2ccccc2cc1[16*]', '[14*]c1cc([14*])on1', ['14', '14']], ['[14*]c1cc([14*])on1', '[16*]c1ccccc1', ['14', '16']]] |
CCc1c(C(=O)NC2CCCC2)csc1C | {
"ESOL (logS)": -5.407213200000001,
"LogP": 3.2913200000000025,
"Molecular Weight": 237.36799999999994,
"QED": 0.8584121336370867
} | C13H19NOS | ['[8*]CC', '[16*]c1csc(C)c1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1csc(C)c1[16*]', ['6', '16']], ['[8*]CC', '[16*]c1csc(C)c1[16*]', ['8', '16']]] |
Cc1ccc2c(CC(=O)N3CCOCC3)coc2c1 | {
"ESOL (logS)": -4.0794786,
"LogP": 2.14252,
"Molecular Weight": 259.30499999999995,
"QED": 0.8295285982981717
} | C15H17NO3 | ['[16*]c1coc2cc(C)ccc12', '[1*]C(=O)C[8*]', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[16*]c1coc2cc(C)ccc12', ['8', '16']]] |
COc1cccc(C(N)c2nc(-c3ccc(OC)c(OC)c3)n[nH]2)c1 | {
"ESOL (logS)": -7.466102599999999,
"LogP": 2.5456000000000003,
"Molecular Weight": 340.38300000000004,
"QED": 0.7158710896220433
} | C18H20N4O3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[8*]C([8*])N', '[14*]c1n[nH]c([14*])n1', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[8*]C([8*])N', '[14*]c1n[nH]c([14*])n1', ['8', '14']], ['[8*]C([8*])N', '[16*]c1cccc([16*])c1', ['8', '16']], ['[14*]c1n[nH]c([14*])n1', '[16*]c1ccc([16*])c... |
CC(C)OCC1CCCN1c1nc2cc(-c3noc(=O)[nH]3)nc(-c3cncc(Cl)c3)c2n1C[C@H]1CC[C@H](C)CC1 | {
"ESOL (logS)": -12.207220200000004,
"LogP": 5.710100000000006,
"Molecular Weight": 566.1060000000001,
"QED": 0.2887179898338855
} | C29H36ClN7O3 | ['[4*]C(C)C', '[3*]O[3*]', '[4*]C[8*]', '[5*]N1CCCC1[13*]', '[9*]n1c([14*])nc2cc([14*])nc([14*])c21', '[14*]c1noc(=O)[nH]1', '[16*]c1cncc(Cl)c1', '[8*]C[8*]', '[15*][C@H]1CC[C@H](C)CC1'] | [['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N1CCCC1[13*]', '[9*]n1c([14*])nc2cc([14*])nc([14*])c21', ['5', '14']], ['[8*]C[8*]', '[9*]n1c([14*])nc2cc([14*])nc([14*])c21', ['8', '9']], ['[4*]C[8*]', '[5*]N1CCCC1[13*]', ['8', '13']], ['[8*]C[8*]', '[15*][C@H]1CC[C@H](C)CC1', ['8... |
Cc1ccc(C(=O)OCC(=O)Nc2nnc(-c3ccccc3)o2)cn1 | {
"ESOL (logS)": -6.5179802,
"LogP": 2.23552,
"Molecular Weight": 338.32300000000004,
"QED": 0.710765184030442
} | C17H14N4O4 | ['[16*]c1ccc(C)nc1', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1nnc([14*])o1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N[5*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(C)nc1', ['6', '16']], ['[14*]c1nnc([14*])o1', '[16*]c1ccccc1', ['14', '16']]] |
Cc1ccc(C2CC=CCNC2)cc1Cl | {
"ESOL (logS)": -3.890089800000001,
"LogP": 3.2815200000000013,
"Molecular Weight": 221.731,
"QED": 0.7181426179167554
} | C13H16ClN | ['[16*]c1ccc(C)c(Cl)c1', '[15*]C1CC=CCNC1'] | [['[15*]C1CC=CCNC1', '[16*]c1ccc(C)c(Cl)c1', ['15', '16']]] |
CC#CCOC[C@H]1OC(OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 | {
"ESOL (logS)": -18.455184400000007,
"LogP": 6.724200000000008,
"Molecular Weight": 592.7320000000002,
"QED": 0.11282616424205837
} | C38H40O6 | ['[4*]CC#CC', '[3*]O[3*]', '[4*]C[8*]', '[13*]C1O[C@H]([13*])[C@@H]([15*])[C@H]([15*])[C@H]1[15*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC#CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*]C1O[C@H]([13*])[C@@H]([15*])[C@H]([15*])[C@H]1[15*]', ['3',... |
COCCC1(C(=O)NCC2CCOC2C(C)C)CC1 | {
"ESOL (logS)": -7.673838999999999,
"LogP": 1.9803999999999995,
"Molecular Weight": 269.385,
"QED": 0.7685459691549946
} | C15H27NO3 | ['[3*]OC', '[4*]CC[8*]', '[15*]C1([15*])CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1OCCC1[15*]', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1([15*])CC1', ['6', '15']], ['[8*]C(C)C', '[13*]C1OCCC1[15*]', ['8', '13']], ['[4*]CC[8*]', '[15*]C1([15*])CC1', ['8', '15']], ['[4*]C[8*]', '[13*]C1OCCC1[15*]', ['8', '15'... |
O=S(=O)(NCCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccccc1 | {
"ESOL (logS)": -8.0659226,
"LogP": 1.2560000000000002,
"Molecular Weight": 427.52300000000014,
"QED": 0.7189155906224335
} | C18H22FN3O4S2 | ['[12*]S(=O)(=O)c1ccccc1', '[5*]N[5*]', '[4*]CCS([12*])(=O)=O', '[5*]N1CCN([5*])CC1', '[16*]c1ccc(F)cc1'] | [['[4*]CCS([12*])(=O)=O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[5*]N1CCN([5*])CC1', '[4*]CCS([12*])(=O)=O', ['5', '12']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc(F)cc1', ['5', '16']]] |
O=[N+]([O-])c1cccc(/C(=N/N=C/c2ccccc2Br)C23CN4CN(CN(C4)C2)C3)c1 | {
"ESOL (logS)": -7.869232600000003,
"LogP": 2.986200000000001,
"Molecular Weight": 469.3430000000003,
"QED": 0.3824706492139435
} | C21H21BrN6O2 | ['O=[N+]([O-])c1cccc(/C(=N/N=C/c2ccccc2Br)C23CN4CN(CN(C4)C2)C3)c1'] | [] |
O=C1[C@@H]2Cc3c([nH]c4ccccc34)C(c3ccc(Cl)cc3)N2C(=O)CN1CCO | {
"ESOL (logS)": -5.8452676000000015,
"LogP": 2.4985000000000013,
"Molecular Weight": 409.8730000000002,
"QED": 0.6974128970616459
} | C22H20ClN3O3 | ['[10*]N1CC(=O)N2C(c3ccc(Cl)cc3)c3[nH]c4ccccc4c3C[C@H]2C1=O', '[8*]CCO'] | [['[8*]CCO', '[10*]N1CC(=O)N2C(c3ccc(Cl)cc3)c3[nH]c4ccccc4c3C[C@H]2C1=O', ['8', '10']]] |
COc1ccc2[nH]c3c(c2c1)C1CCCN(C1)C3C(=O)O | {
"ESOL (logS)": -4.3372282,
"LogP": 2.4952000000000005,
"Molecular Weight": 286.33099999999996,
"QED": 0.8899143340628675
} | C16H18N2O3 | ['[3*]OC', '[16*]c1ccc2[nH]c3c(c2c1)C1CCCN(C1)C3C(=O)O'] | [['[3*]OC', '[16*]c1ccc2[nH]c3c(c2c1)C1CCCN(C1)C3C(=O)O', ['3', '16']]] |
C/C=C(\C)C(=O)O[C@H]1C[C@@H](OC(=O)CC)[C@@]2(C(=O)OC)CO[C@H]3[C@@H](O)[C@@](C)(C45OC4(C)C4C[C@H]5O[C@@H]5OC=CC45O)C4[C@]1(CC[C@]4(O)C(=O)OC)[C@@H]32 | {
"ESOL (logS)": -9.000864200000002,
"LogP": 0.9931000000000034,
"Molecular Weight": 732.7760000000002,
"QED": 0.14450526472601016
} | C37H48O15 | ['[7*]=CC', '[1*]C(=O)C(=[7*])C', '[3*]O[3*]', '[15*][C@@H]1C[C@H]([15*])[C@]23CC[C@@]([15*])(O)C2[C@@]([15*])(C)[C@H](O)[C@@H]2OC[C@@]1([15*])[C@H]23', '[3*]O[3*]', '[1*]C(=O)CC', '[1*]C([6*])=O', '[3*]OC', '[13*]C12OC1(C)C1C[C@H]2O[C@@H]2OC=CC12O', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C(=O)C(=[7*])C', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CC', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[15*][C@@H]1C[C@H]([15*])[C@]23CC[C@@]([15*])(O)C2[C@@]([15*])(C)[C@H](O)[C@@H]2OC[C@@]1([15*])[C@H]23', ['3', '15']], ['[3*]O[3*]'... |
COc1cccc(CN2C(=O)C(C)NC(=O)C2C(C)O)c1 | {
"ESOL (logS)": -4.400122,
"LogP": 0.2915,
"Molecular Weight": 292.33500000000004,
"QED": 0.8359245227333463
} | C15H20N2O4 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[8*]C[8*]', '[10*]N1C(=O)C(C)NC(=O)C1[13*]', '[8*]C(C)O'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[8*]C[8*]', '[10*]N1C(=O)C(C)NC(=O)C1[13*]', ['8', '10']], ['[8*]C(C)O', '[10*]N1C(=O)C(C)NC(=O)C1[13*]', ['8', '13']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
NS(=O)(=O)c1ccc(-c2nnnn2-c2ccc(CO)cc2)cc1 | {
"ESOL (logS)": -4.5558834,
"LogP": 0.46899999999999975,
"Molecular Weight": 331.357,
"QED": 0.7158738805242963
} | C14H13N5O3S | ['[16*]c1ccc(S(N)(=O)=O)cc1', '[9*]n1nnnc1[14*]', '[16*]c1ccc([16*])cc1', '[8*]CO'] | [['[8*]CO', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1nnnc1[14*]', '[16*]c1ccc([16*])cc1', ['9', '16']], ['[9*]n1nnnc1[14*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['14', '16']]] |
O=C(Nc1cccn(Cc2ccccc2)c1=O)c1ccc[nH]1 | {
"ESOL (logS)": -5.8491312,
"LogP": 2.4770000000000003,
"Molecular Weight": 293.32599999999996,
"QED": 0.7757373448679896
} | C17H15N3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1cccc([16*])c1=O', '[8*]C[8*]', '[16*]c1ccccc1', '[14*]c1ccc[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1cccc([16*])c1=O', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc[nH]1', ['6', '14']], ['[8*]C[8*]', '[9*]n1cccc([16*])c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1cccc(C(=O)NCCc2ccc(C)c(OC)c2)c1 | {
"ESOL (logS)": -7.752467600000001,
"LogP": 2.984720000000001,
"Molecular Weight": 299.37,
"QED": 0.8917589501275766
} | C18H21NO3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc(C)c([16*])c1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc(C)c([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]CC[8*]', '[16*]c1ccc(C)c([16*])c1', ['8', '16']]] |
COc1cc(C(=O)NC2CC3CCC2(C)C3(C)C)cc(OC)c1OC | {
"ESOL (logS)": -7.6681310000000025,
"LogP": 3.6570000000000027,
"Molecular Weight": 347.4550000000001,
"QED": 0.8830898751183076
} | C20H29NO4 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC2CCC1(C)C2(C)C', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[15*]C1CC2CCC1(C)C2(C)C', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cc([1... |
Cc1nc(-c2cc(C(=O)N3CCOCC3)n(C)c2)cs1 | {
"ESOL (logS)": -4.012065799999999,
"LogP": 1.9294200000000001,
"Molecular Weight": 291.3759999999999,
"QED": 0.8491807920806448
} | C14H17N3O2S | ['[14*]c1csc(C)n1', '[14*]c1cc([16*])cn1C', '[1*]C([6*])=O', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])cn1C', ['6', '14']], ['[14*]c1csc(C)n1', '[14*]c1cc([16*])cn1C', ['14', '16']]] |
Nc1nonc1-c1nc2ccccc2n1-c1ccccc1 | {
"ESOL (logS)": -4.2515304,
"LogP": 2.6577,
"Molecular Weight": 277.28700000000003,
"QED": 0.6087005691280818
} | C15H11N5O | ['[14*]c1nonc1N', '[9*]n1c([14*])nc2ccccc21', '[16*]c1ccccc1'] | [['[9*]n1c([14*])nc2ccccc21', '[16*]c1ccccc1', ['9', '16']], ['[14*]c1nonc1N', '[9*]n1c([14*])nc2ccccc21', ['14', '14']]] |
CC(CNS(=O)(=O)c1ccccc1)Oc1ccccc1 | {
"ESOL (logS)": -7.354918400000001,
"LogP": 2.4324000000000003,
"Molecular Weight": 291.372,
"QED": 0.8890508099642132
} | C15H17NO3S | ['[4*]CC([4*])C', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']]] |
CCOC(=O)c1cn(Cc2ccccc2)c(C(=O)OC(C)(C)C)c1O | {
"ESOL (logS)": -7.345069000000003,
"LogP": 3.3740000000000028,
"Molecular Weight": 345.39500000000015,
"QED": 0.8407514740501524
} | C19H23NO5 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1cc([16*])c(O)c1[14*]', '[8*]C[8*]', '[16*]c1ccccc1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c(O)c1[14*]', ['6', '14']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c(O)c1[14*]', ['6', '16']], ['[8*]C[8*]', '[9*]n1cc([16... |
C#Cc1cccc(NC(=O)CN(C)C(=O)C(C)c2ccsc2)c1 | {
"ESOL (logS)": -7.145710200000002,
"LogP": 2.9300000000000015,
"Molecular Weight": 326.421,
"QED": 0.8589976208545128
} | C18H18N2O2S | ['[16*]c1cccc(C#C)c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[1*]C(=O)C([8*])C', '[16*]c1ccsc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([8*])C', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(C#C)c1', ['5', '16']], ['[1*]C(=O)C([8*])C', '[16*]c1ccsc1', ['8', '16']]] |
COc1ccc(C2=NC(C(=O)NO)CO2)cc1OC(F)(F)F | {
"ESOL (logS)": -5.0414806,
"LogP": 1.2445999999999997,
"Molecular Weight": 320.22299999999996,
"QED": 0.6435504539588599
} | C12H11F3N2O5 | ['[3*]OC', '[13*]C1COC(c2ccc([16*])c([16*])c2)=N1', '[6*]C(=O)NO', '[3*]OC(F)(F)F'] | [['[3*]OC', '[13*]C1COC(c2ccc([16*])c([16*])c2)=N1', ['3', '16']], ['[3*]OC(F)(F)F', '[13*]C1COC(c2ccc([16*])c([16*])c2)=N1', ['3', '16']], ['[6*]C(=O)NO', '[13*]C1COC(c2ccc([16*])c([16*])c2)=N1', ['6', '13']]] |
C=CCN1CCCC(C(=O)OCC)(c2cccc(O)c2)C1 | {
"ESOL (logS)": -6.563312000000001,
"LogP": 2.4749000000000008,
"Molecular Weight": 289.375,
"QED": 0.6680935385084144
} | C17H23NO3 | ['[4*]CC=C', '[5*]N1CCCC([15*])([15*])C1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC', '[16*]c1cccc(O)c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]CC=C', '[5*]N1CCCC([15*])([15*])C1', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])([15*])C1', ['6', '15']], ['[5*]N1CCCC([15*])([15*])C1', '[16*]c1cccc(O)c1', ['15', '16']]] |
COC(=O)c1ccccc1NC(=O)CCCOc1cc(=O)n(C)c2ccccc12 | {
"ESOL (logS)": -8.970811400000002,
"LogP": 3.1228000000000016,
"Molecular Weight": 394.4270000000001,
"QED": 0.4914763550017084
} | C22H22N2O5 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)CCC[4*]', '[3*]O[3*]', '[16*]c1cc(=O)n(C)c2ccccc12'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(=O)n(C)c2ccccc12', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
Cn1cc(NC(=O)NCCC23CC4CC(CC(C4)C2)C3)cn1 | {
"ESOL (logS)": -6.328319400000001,
"LogP": 3.1481000000000012,
"Molecular Weight": 302.422,
"QED": 0.8973426757891879
} | C17H26N4O | ['[16*]c1cnn(C)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[15*]C12CC3CC(CC(C3)C1)C2'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cnn(C)c1', ['5', '16']], ['[4*]CC[8*]', '[15*]C12CC3CC(CC(C3)C1)C2', ['8', '15']]] |
Cc1ccc(NC(=O)[C@H](NC(=O)[C@@H]2Cc3ccccc3CN2)c2ccccc2)c(C)c1 | {
"ESOL (logS)": -8.1106124,
"LogP": 3.8139400000000023,
"Molecular Weight": 413.52100000000013,
"QED": 0.5956779063447143
} | C26H27N3O2 | ['[16*]c1ccc(C)cc1C', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[13*][C@@H]1Cc2ccccc2CN1', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@H]([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1C', ['5', '16']], ['[1*]C([6*])=O', '[13*][C@@H]1Cc2ccccc2CN1', ['6', '13']], ['[1*]C(=O)[C@H]([4*])[8*]', '[16*]c1ccccc1', ['8', '16'... |
Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)N(C)C)CC2)c(C)c1 | {
"ESOL (logS)": -4.234507000000001,
"LogP": 1.5997599999999998,
"Molecular Weight": 339.4610000000001,
"QED": 0.8221591315239001
} | C16H25N3O3S | ['[12*]S(=O)(=O)c1c(C)cc(C)cc1C', '[5*]N1CCN([5*])CC1', '[1*]C([1*])=O', '[5*]N(C)C'] | [['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N(C)C', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1c(C)cc(C)cc1C', ['5', '12']]] |
Cc1ccccc1/C=c1\[nH]c(=O)/c(=C/c2ncoc2C(C)(C)C)[nH]c1=O | {
"ESOL (logS)": -3.9309908000000005,
"LogP": 1.3147199999999997,
"Molecular Weight": 351.4060000000001,
"QED": 0.7282338386992416
} | C20H21N3O3 | ['[14*]c1ocnc1/C=c1\\[nH]c(=O)/c(=C/c2ccccc2C)[nH]c1=O', '[8*]C(C)(C)C'] | [['[8*]C(C)(C)C', '[14*]c1ocnc1/C=c1\\[nH]c(=O)/c(=C/c2ccccc2C)[nH]c1=O', ['8', '14']]] |
CC[C@@H](c1ccc(Cl)cc1)N1CC[C@]2(CC[C@H](O)CC2)OC1=O | {
"ESOL (logS)": -6.604124400000002,
"LogP": 4.307100000000004,
"Molecular Weight": 337.8470000000001,
"QED": 0.8938150036646413
} | C18H24ClNO3 | ['[8*]C([8*])CC', '[16*]c1ccc(Cl)cc1', '[10*]N1CC[C@]2(CC[C@H](O)CC2)OC1=O'] | [['[8*]C([8*])CC', '[10*]N1CC[C@]2(CC[C@H](O)CC2)OC1=O', ['8', '10']], ['[8*]C([8*])CC', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
COc1cc2nc(-c3cccc(C)c3)cc(O)c2cc1-c1cnco1 | {
"ESOL (logS)": -6.609660400000003,
"LogP": 4.579420000000004,
"Molecular Weight": 332.3590000000001,
"QED": 0.594569311189298
} | C20H16N2O3 | ['[3*]OC', '[14*]c1cc(O)c2cc([16*])c([16*])cc2n1', '[16*]c1cccc(C)c1', '[14*]c1cnco1'] | [['[3*]OC', '[14*]c1cc(O)c2cc([16*])c([16*])cc2n1', ['3', '16']], ['[14*]c1cc(O)c2cc([16*])c([16*])cc2n1', '[16*]c1cccc(C)c1', ['14', '16']], ['[14*]c1cnco1', '[14*]c1cc(O)c2cc([16*])c([16*])cc2n1', ['14', '16']]] |
CC1(C)N=C(N)N=C(N)N1c1ccc(CNC(=O)Nc2ccc(S(=O)(=O)F)cc2)c(Cl)c1 | {
"ESOL (logS)": -7.314436200000001,
"LogP": 2.5054000000000007,
"Molecular Weight": 481.94100000000014,
"QED": 0.4806153605973616
} | C19H21ClFN7O3S | ['[5*]N1C(N)=NC(N)=NC1(C)C', '[16*]c1ccc([16*])c(Cl)c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(S(=O)(=O)F)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1C(N)=NC(N)=NC1(C)C', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(S(=O)(=O)F)cc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])c(Cl)c1', ['8', '16']]] |
Cc1cc(Nc2ccc(F)cc2F)n2ncnc2n1 | {
"ESOL (logS)": -4.0900046,
"LogP": 2.4545199999999996,
"Molecular Weight": 261.23499999999996,
"QED": 0.7694872422075046
} | C12H9F2N5 | ['[14*]c1cc(C)nc2ncnn12', '[5*]N[5*]', '[16*]c1ccc(F)cc1F'] | [['[5*]N[5*]', '[14*]c1cc(C)nc2ncnn12', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1F', ['5', '16']]] |
Cc1ccc(CN(C)C(=O)COc2cccc(Br)c2)o1 | {
"ESOL (logS)": -7.573235800000001,
"LogP": 3.387920000000002,
"Molecular Weight": 338.201,
"QED": 0.8393208448606597
} | C15H16BrNO3 | ['[14*]c1ccc(C)o1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1cccc(Br)c1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(Br)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccc(C)o1', ['8', '14']]] |
COc1ccccc1OCCOc1cccc(F)c1 | {
"ESOL (logS)": -7.782159,
"LogP": 3.2921000000000022,
"Molecular Weight": 262.2799999999999,
"QED": 0.7475568968023169
} | C15H15FO3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1cccc(F)c1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc(F)c1', ['3', '16']]] |
CCC(O)CN1CCN(C(=O)c2ccccc2F)CC1 | {
"ESOL (logS)": -5.127398600000001,
"LogP": 1.3543999999999998,
"Molecular Weight": 280.3430000000001,
"QED": 0.9052997815138049
} | C15H21FN2O2 | ['[4*]CC(O)CC', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CC(O)CC', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1F', ['6', '16']]] |
COc1ccc2nc3cc(Cl)ccc3c(NCCCN3C(=O)CSC3c3ccc[nH]3)c2c1 | {
"ESOL (logS)": -10.889571800000004,
"LogP": 5.454300000000004,
"Molecular Weight": 466.99400000000026,
"QED": 0.2795670222290497
} | C24H23ClN4O2S | ['[3*]OC', '[16*]c1ccc2nc3cc(Cl)ccc3c([16*])c2c1', '[5*]N[5*]', '[4*]CCC[8*]', '[10*]N1C(=O)CSC1[13*]', '[14*]c1ccc[nH]1'] | [['[3*]OC', '[16*]c1ccc2nc3cc(Cl)ccc3c([16*])c2c1', ['3', '16']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2nc3cc(Cl)ccc3c([16*])c2c1', ['5', '16']], ['[4*]CCC[8*]', '[10*]N1C(=O)CSC1[13*]', ['8', '10']], ['[10*]N1C(=O)CSC1[13*]', '[14*]c1ccc[nH]1', ['13', '14']]] |
O=c1ccnc2sc(NCc3ccnc(OC4CCCC4)c3)nn12 | {
"ESOL (logS)": -6.637239400000002,
"LogP": 2.4795000000000007,
"Molecular Weight": 343.4120000000002,
"QED": 0.7663633489108904
} | C16H17N5O2S | ['[14*]c1nn2c(=O)ccnc2s1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc([16*])ccn1', '[3*]O[3*]', '[15*]C1CCCC1'] | [['[3*]O[3*]', '[14*]c1cc([16*])ccn1', ['3', '14']], ['[3*]O[3*]', '[15*]C1CCCC1', ['3', '15']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nn2c(=O)ccnc2s1', ['5', '14']], ['[4*]C[8*]', '[14*]c1cc([16*])ccn1', ['8', '16']]] |
CCOc1ccc(S(=O)(=O)Nc2cc(CC(=O)O)c(NS(=O)(=O)c3ccc(OCC)cc3)c3ccccc23)cc1 | {
"ESOL (logS)": -14.750483400000002,
"LogP": 4.8659000000000034,
"Molecular Weight": 584.6720000000003,
"QED": 0.21372589811719797
} | C28H28N2O8S2 | ['[4*]CC', '[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[16*]c1cc([16*])c2ccccc2c1[16*]', '[8*]CC(=O)O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], [... |
OCCOCCO[Si]1(OCCOCCO)n2c3c4ccccc4c2/N=C2\N=C(/N=c4/c5ccccc5/c(n41)=N/C1=N/C(=N\3)c3ccccc31)c1ccccc12 | {
"ESOL (logS)": -14.475369599999999,
"LogP": 3.4224000000000014,
"Molecular Weight": 750.8479999999998,
"QED": 0.1440477288371676
} | C40H34N8O6Si | ['[4*]CCO', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[Si]1(O[3*])n2c3c4ccccc4c2/N=C2\\N=C(/N=c4/c5ccccc5/c(n41)=N/C1=N/C(=N\\3)c3ccccc31)c1ccccc12', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CCO'] | [['[3*]O[3*]', '[4*]CCO', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[Si]1(O[3*])n2c3c4ccccc4c2/N=C2\\N=C(/N=c4/c5ccccc5/c(n41)=N/C1=N/C(=N\\3)c3ccccc31)c1ccccc12', '[4*]CC[4*]', ['3', '4']], ['[3*]O[Si]1(O[3*])n2c3c4ccccc4c2/N=C2\\N=C(/N=c4/c5ccccc5/c(n41)=N/C1=N/C(=N\\3)c3ccccc31)c1ccccc12', '[4*]CC... |
O=[N+]([O-])c1ccc(CSc2nc3cc(Cl)c(F)cc3[nH]2)cc1 | {
"ESOL (logS)": -7.4343476000000015,
"LogP": 4.555900000000002,
"Molecular Weight": 337.76300000000003,
"QED": 0.43022759936056715
} | C14H9ClFN3O2S | ['[16*]c1ccc([N+](=O)[O-])cc1', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1nc2cc(Cl)c(F)cc2[nH]1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccc([N+](=O)[O-])cc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nc2cc(Cl)c(F)cc2[nH]1', ['11', '14']]] |
Cc1nc(-n2nc(C)c(CCC(=O)N3CCCCC3)c2O)sc1C | {
"ESOL (logS)": -6.328525200000001,
"LogP": 2.9047600000000013,
"Molecular Weight": 348.47200000000004,
"QED": 0.9220875667738194
} | C17H24N4O2S | ['[14*]c1nc(C)c(C)s1', '[9*]n1nc(C)c([16*])c1O', '[1*]C(=O)CC[8*]', '[5*]N1CCCCC1'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCCCC1', ['1', '5']], ['[1*]C(=O)CC[8*]', '[9*]n1nc(C)c([16*])c1O', ['8', '16']], ['[9*]n1nc(C)c([16*])c1O', '[14*]c1nc(C)c(C)s1', ['9', '14']]] |
O=C(O)C[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)CCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(=O)O | {
"ESOL (logS)": -15.546493200000004,
"LogP": -0.7562999999999966,
"Molecular Weight": 653.3810000000002,
"QED": 0.04439308917028697
} | C23H26Cl2N4O14 | ['[4*][C@H](CC(=O)O)C(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])CC(=O)O', '[5*]N[5*]', '[1*]C(=O)CCC([1*])=O', '[3*]O[3*]', '[4*]C[C@@H]([4*])[C@@H]([8*])O', '[5*]N[5*]', '[1*]C(=O)C(Cl)Cl', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[1*]C(=O)CCC([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@H]([4*])CC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(Cl)Cl', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[C@@H]([4*])[C@@H]([8*])O', ['3', '4']], ['[4*][C@H](CC(=O)O)C(=O)O', '[5*]N[5*]', ['4', '5'... |
COc1cccc([C@H](c2cc3cc(N4CC[S+]([O-])CC4)ccc3nc2OC)[C@@](O)(CCN(C)C)c2cccc(F)c2)c1OC | {
"ESOL (logS)": -14.353079000000006,
"LogP": 4.939800000000005,
"Molecular Weight": 621.7750000000004,
"QED": 0.2358084061870752
} | C34H40FN3O5S | ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', '[4*]CC[C@]([8*])(O)C([8*])[8*]', '[14*]c1nc2ccc([16*])cc2cc1[16*]', '[5*]N1CC[S+]([O-])CC1', '[3*]OC', '[5*]N(C)C', '[16*]c1cccc(F)c1', '[3*]OC'] | [['[3*]OC', '[14*]c1nc2ccc([16*])cc2cc1[16*]', ['3', '14']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[4*]CC[C@]([8*])(O)C([8*])[8*]', '[5*]N(C)C', ['4', '5']], ['[5*]N1CC[S+]([O-])CC1', '[14*]c1nc2ccc([16*])cc2cc1[16*]', ['5', '16']], ['[4*]CC[C@]([8... |
O=C(OCc1nc(-c2ccccc2)no1)C1CCOCC1 | {
"ESOL (logS)": -5.5815106000000005,
"LogP": 2.2063999999999995,
"Molecular Weight": 288.3030000000001,
"QED": 0.8029137834726623
} | C15H16N2O4 | ['[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[16*]c1ccccc1', '[15*]C1CCOCC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[15*]C1CCOCC1', ['6', '15']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
Cc1ccc(OC2CCN(C(=O)c3ccsc3)CC2)nn1 | {
"ESOL (logS)": -5.204975000000001,
"LogP": 2.530120000000001,
"Molecular Weight": 303.3870000000001,
"QED": 0.8740992436904828
} | C15H17N3O2S | ['[14*]c1ccc(C)nn1', '[3*]O[3*]', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[16*]c1ccsc1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[14*]c1ccc(C)nn1', ['3', '14']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[1*]C([6*])=O', '[16*]c1ccsc1', ['6', '16']]] |
O=c1cc(-c2ccccc2)oc2cc(OCCOCc3cn(CCOCCOCCOc4ccc(-c5oc6ccccc6c(=O)c5OCc5ccccc5)cc4)nn3)ccc12 | {
"ESOL (logS)": -24.728045600000005,
"LogP": 8.111700000000008,
"Molecular Weight": 821.8830000000002,
"QED": 0.06455429071415768
} | C48H43N3O10 | ['[14*]c1cc(=O)c2ccc([16*])cc2o1', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]C[8*]', '[9*]n1cc([14*])nn1', '[4*]CC[8*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[14*]c1oc2ccccc2c(=O)c1[16*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3',... |
O=C(N[C@H]1CCO[C@@H]1c1ccc(Cl)c(F)c1)c1ccsc1 | {
"ESOL (logS)": -6.210288400000001,
"LogP": 3.800600000000002,
"Molecular Weight": 325.79200000000003,
"QED": 0.9318000852145967
} | C15H13ClFNO2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[13*][C@H]1OCC[C@@H]1[15*]', '[16*]c1ccc(Cl)c(F)c1', '[16*]c1ccsc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[13*][C@H]1OCC[C@@H]1[15*]', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccsc1', ['6', '16']], ['[13*][C@H]1OCC[C@@H]1[15*]', '[16*]c1ccc(Cl)c(F)c1', ['13', '16']]] |
C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)C([C@@H](C)CC)n3cc(C(N)CC(C)C)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc(C(N)CC(C)C)nn3)CC2)n1.Cl | {
"ESOL (logS)": -26.582342599999997,
"LogP": 2.353800000000008,
"Molecular Weight": 987.6529999999991,
"QED": 0.06003174137365067
} | C45H75ClN16O7 | ['[4*]CC#C', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C([8*])[C@@H](C)CC', '[9*]n1cc([14*])nn1', '[8*]C(N)CC(C)C', '[5*]N1CCN([5*])CC1', '[1*]C(=O)[C@@H]([8*])CCC(=O)O', '[9*]n1cc([14*])nn1', '[8*]C(N)CC(... | [['[1*]C(=O)C([8*])[C@@H](C)CC', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)[C@@H]([8*])CCC(=O)O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC#C', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC... |
O=S1(=O)NC(CCl)Nc2ccccc21 | {
"ESOL (logS)": -2.2945294,
"LogP": 0.9552999999999999,
"Molecular Weight": 232.69200000000004,
"QED": 0.7093925582015174
} | C8H9ClN2O2S | ['[13*]C1Nc2ccccc2S(=O)(=O)N1', '[8*]CCl'] | [['[8*]CCl', '[13*]C1Nc2ccccc2S(=O)(=O)N1', ['8', '13']]] |
O=C(NC1CCC(O)CC1)c1ccc2nc(-c3ccccc3)cn2c1 | {
"ESOL (logS)": -5.6553214,
"LogP": 3.034600000000001,
"Molecular Weight": 335.407,
"QED": 0.7730185107622414
} | C20H21N3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCC(O)CC1', '[14*]c1cn2cc([16*])ccc2n1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCC(O)CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cn2cc([16*])ccc2n1', ['6', '16']], ['[14*]c1cn2cc([16*])ccc2n1', '[16*]c1ccccc1', ['14', '16']]] |
CCn1c(SCc2ccc(C#N)cc2)nnc1N1CCOCC1 | {
"ESOL (logS)": -6.568565200000002,
"LogP": 2.2985800000000003,
"Molecular Weight": 329.4290000000002,
"QED": 0.7842569310064962
} | C16H19N5OS | ['[8*]CC', '[9*]n1c([14*])nnc1[14*]', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccc(C#N)cc1', '[5*]N1CCOCC1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[5*]N1CCOCC1', '[9*]n1c([14*])nnc1[14*]', ['5', '14']], ['[8*]CC', '[9*]n1c([14*])nnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccc(C#N)cc1', ['8', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']]] |
Cc1noc(C)c1C1CCCN1C(=O)c1c(Cl)cnn1C | {
"ESOL (logS)": -4.577421000000001,
"LogP": 2.655640000000001,
"Molecular Weight": 308.769,
"QED": 0.8552964430368963
} | C14H17ClN4O2 | ['[16*]c1c(C)noc1C', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[14*]c1c(Cl)cnn1C'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1c(Cl)cnn1C', ['6', '14']], ['[5*]N1CCCC1[13*]', '[16*]c1c(C)noc1C', ['13', '16']]] |
CCOc1ccc(-c2noc(CCC(=O)NC)n2)cc1 | {
"ESOL (logS)": -6.733666599999999,
"LogP": 1.8138999999999998,
"Molecular Weight": 275.30799999999994,
"QED": 0.8696411715902248
} | C14H17N3O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[14*]c1noc([14*])n1', '[1*]C(=O)CC[8*]', '[5*]NC'] | [['[1*]C(=O)CC[8*]', '[5*]NC', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)CC[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1cccc(S(=O)(=O)Nc2cccc(C#N)c2)c1 | {
"ESOL (logS)": -5.164964800000002,
"LogP": 2.6675000000000013,
"Molecular Weight": 272.329,
"QED": 0.9334094472621842
} | C14H12N2O2S | ['[12*]S(=O)(=O)c1cccc(C)c1', '[5*]N[5*]', '[16*]c1cccc(C#N)c1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc(C)c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc(C#N)c1', ['5', '16']]] |
COc1c(Cl)cccc1NC(=O)NCCCC(=O)NC1CC1 | {
"ESOL (logS)": -8.237142200000001,
"LogP": 2.5289,
"Molecular Weight": 325.79600000000005,
"QED": 0.6739225472694225
} | C15H20ClN3O3 | ['[3*]OC', '[16*]c1cccc(Cl)c1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)CCC[4*]', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc(Cl)c1[16*]', ['3', '16']], ['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1[16*]', ['5', '16']], ['[5*]N[5*]', '[15*]C1CC1', ['5'... |
CCN(Cc1ccc(Br)s1)C(=O)CC1([NH3+])CCC1 | {
"ESOL (logS)": -6.922873400000002,
"LogP": 2.4138,
"Molecular Weight": 332.28700000000015,
"QED": 0.8843995964958485
} | C13H20BrN2OS+ | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1ccc(Br)s1', '[1*]C(=O)C[8*]', '[15*]C1([NH3+])CCC1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccc(Br)s1', ['8', '14']], ['[1*]C(=O)C[8*]', '[15*]C1([NH3+])CCC1', ['8', '15']]] |
Cc1ccc([C@H](C)n2c3ccccc3c3c(N)nc(-c4ccccc4)nc32)cc1 | {
"ESOL (logS)": -7.6999644000000025,
"LogP": 5.751420000000004,
"Molecular Weight": 378.4790000000001,
"QED": 0.4346811108319188
} | C25H22N4 | ['[16*]c1ccc(C)cc1', '[8*]C([8*])C', '[9*]n1c2ccccc2c2c(N)nc([14*])nc21', '[16*]c1ccccc1'] | [['[8*]C([8*])C', '[9*]n1c2ccccc2c2c(N)nc([14*])nc21', ['8', '9']], ['[8*]C([8*])C', '[16*]c1ccc(C)cc1', ['8', '16']], ['[9*]n1c2ccccc2c2c(N)nc([14*])nc21', '[16*]c1ccccc1', ['14', '16']]] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.