smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CSCCN1C(=O)Cc2ccccc2C1=O | {
"ESOL (logS)": -4.3128446,
"LogP": 1.5745,
"Molecular Weight": 235.308,
"QED": 0.7463446408743796
} | C12H13NO2S | ['[11*]SC', '[4*]CC[8*]', '[10*]N1C(=O)Cc2ccccc2C1=O'] | [['[4*]CC[8*]', '[11*]SC', ['4', '11']], ['[4*]CC[8*]', '[10*]N1C(=O)Cc2ccccc2C1=O', ['8', '10']]] |
CCc1c(C)nc2n(c1=O)[C@@H](CC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CS2 | {
"ESOL (logS)": -8.330809400000001,
"LogP": 4.827320000000003,
"Molecular Weight": 465.41900000000004,
"QED": 0.519284312426557
} | C19H17F6N3O2S | ['[8*]CC', '[1*]C(=O)C[C@H]1CSc2nc(C)c([16*])c(=O)n21', '[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', '[8*]C(F)(F)F', '[8*]C(F)(F)F'] | [['[1*]C(=O)C[C@H]1CSc2nc(C)c([16*])c(=O)n21', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']], ['[8*]CC', '[1*]C(=O)C[C@H]1CSc2nc(C)c([16*])c(=O)n21', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1cc([16*])cc([16*])c1', ['8', '1... |
CCS[C@H]1CC[C@]1([O-])CNS(=O)(=O)c1cc(C)c(C)s1 | {
"ESOL (logS)": -7.0023888,
"LogP": 1.6578399999999998,
"Molecular Weight": 334.5080000000001,
"QED": 0.8588392651299149
} | C13H20NO3S3- | ['[4*]CC', '[11*]S[11*]', '[15*][C@H]1CC[C@@]1([15*])[O-]', '[4*]C[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cc(C)c(C)s1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(C)c(C)s1', ['5', '12']], ['[4*]C[8*]', '[15*][C@H]1CC[C@@]1([15*])[O-]', ['8', '15']], ['[11*]S[11*]', '[15*][C@H]1CC[C@@]1([15*])[O-]', ['11', '15']]] |
CCOC(=O)c1cccc(C2=C(CNC(=O)c3ccncc3)[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1 | {
"ESOL (logS)": -11.423539200000004,
"LogP": 4.8788000000000045,
"Molecular Weight": 481.59600000000023,
"QED": 0.46458239551986974
} | C30H31N3O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[4*]CC1=C(c2cccc([16*])c2)C[C@@H]2CC[C@H]1N2[5*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccncc1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]CC1=C(c2cccc([16*])c2)C[C@@H]2CC[C@H]1N2[5*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[4*]CC1=C(c2cccc([16*])c2)C[C@@H]2CC[C@H]1N2[5*]', ['4', '5']], ['[1*]C([6*])=O', '[4*]CC1=C(c2cccc(... |
Cc1ccc2c(Nc3ccc(Cl)cc3)nccc2c1Nc1ncccc1-c1ncnc2[nH]cnc12 | {
"ESOL (logS)": -9.889107000000003,
"LogP": 6.412120000000004,
"Molecular Weight": 478.9470000000002,
"QED": 0.2626218222263387
} | C26H19ClN8 | ['[14*]c1nccc2c([16*])c(C)ccc12', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1', '[5*]N[5*]', '[14*]c1ncccc1[16*]', '[14*]c1ncnc2[nH]cnc12'] | [['[5*]N[5*]', '[14*]c1nccc2c([16*])c(C)ccc12', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncccc1[16*]', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[5*]N[5*]', '[14*]c1nccc2c([16*])c(C)ccc12', ['5', '16']], ['[14*]c1ncnc2[nH]cnc12', '[14*]c1ncccc1[16*]', ['14', '16']]] |
Nc1c(C(=O)NCc2cc(-c3ccco3)on2)cn2ccccc12 | {
"ESOL (logS)": -5.9710938,
"LogP": 2.6995000000000005,
"Molecular Weight": 322.324,
"QED": 0.6016685249117472
} | C17H14N4O3 | ['[16*]c1cn2ccccc2c1N', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc([14*])on1', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cn2ccccc2c1N', ['6', '16']], ['[4*]C[8*]', '[14*]c1cc([14*])on1', ['8', '14']], ['[14*]c1cc([14*])on1', '[14*]c1ccco1', ['14', '14']]] |
CC(C)NC(=O)C(NC(=O)c1cc2sccc2[nH]1)C(C)C | {
"ESOL (logS)": -6.630289800000001,
"LogP": 2.5084,
"Molecular Weight": 307.41900000000004,
"QED": 0.793782923042514
} | C15H21N3O2S | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2sccc2[nH]1'] | [['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2sccc2[nH]1', ['6', '14']]] |
O=C(CSc1ccccn1)Nc1ccc(Cl)cn1 | {
"ESOL (logS)": -6.006766400000001,
"LogP": 2.860800000000001,
"Molecular Weight": 279.752,
"QED": 0.8746033316314505
} | C12H10ClN3OS | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1ccccn1', '[5*]N[5*]', '[14*]c1ccc(Cl)cn1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1ccc(Cl)cn1', ['5', '14']], ['[11*]S[11*]', '[14*]c1ccccn1', ['11', '14']]] |
Cc1cc(C(=O)NCc2ccc(-n3cncn3)cc2)c(C)n1C(C)C | {
"ESOL (logS)": -7.249867600000002,
"LogP": 3.1965400000000015,
"Molecular Weight": 337.42700000000013,
"QED": 0.7774250071368344
} | C19H23N5O | ['[9*]n1c(C)cc([16*])c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[9*]n1cncn1', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1c(C)cc([16*])c1C', ['6', '16']], ['[8*]C(C)C', '[9*]n1c(C)cc([16*])c1C', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cncn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
Cc1ccc(Cc2nc3cc(-c4nn([C@H]5CC[C@H](N6CCOCC6)CC5)c5ncnc(N)c45)ccc3[nH]2)cc1 | {
"ESOL (logS)": -9.060633000000006,
"LogP": 4.666920000000003,
"Molecular Weight": 522.6570000000005,
"QED": 0.345149502819095
} | C30H34N8O | ['[16*]c1ccc(C)cc1', '[8*]C[8*]', '[14*]c1nc2cc([16*])ccc2[nH]1', '[9*]n1nc([14*])c2c(N)ncnc21', '[15*][C@H]1CC[C@H]([15*])CC1', '[5*]N1CCOCC1'] | [['[5*]N1CCOCC1', '[15*][C@H]1CC[C@H]([15*])CC1', ['5', '15']], ['[8*]C[8*]', '[14*]c1nc2cc([16*])ccc2[nH]1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']], ['[9*]n1nc([14*])c2c(N)ncnc21', '[15*][C@H]1CC[C@H]([15*])CC1', ['9', '15']], ['[9*]n1nc([14*])c2c(N)ncnc21', '[14*]c1nc2cc([16*])ccc2[nH]1', ['14',... |
O=C(Nc1ccc(F)c(F)c1)c1ccc(=O)n(Cc2ccc(F)cc2)c1 | {
"ESOL (logS)": -7.004283800000001,
"LogP": 3.566200000000002,
"Molecular Weight": 358.319,
"QED": 0.7752674366785125
} | C19H13F3N2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(F)c(F)c1', '[9*]n1cc([16*])ccc1=O', '[8*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1cc([16*])ccc1=O', ['6', '16']], ['[8*]C[8*]', '[9*]n1cc([16*])ccc1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O | {
"ESOL (logS)": -5.3335234,
"LogP": 1.0025,
"Molecular Weight": 251.282,
"QED": 0.7655124059840809
} | C13H17NO4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc(O)cc1', ['8', '16']]] |
c1ccc(C2=NC(c3ccccc3)Cc3ccccc3N2)cc1 | {
"ESOL (logS)": -6.022912800000002,
"LogP": 4.842700000000003,
"Molecular Weight": 298.389,
"QED": 0.7188073560890178
} | C21H18N2 | ['[13*]C1Cc2ccccc2NC(c2ccccc2)=N1', '[16*]c1ccccc1'] | [['[13*]C1Cc2ccccc2NC(c2ccccc2)=N1', '[16*]c1ccccc1', ['13', '16']]] |
Cc1[nH]c2c(C)ccc(C)c2c1CC(=O)N1CCC(N2CCOCC2)CC1 | {
"ESOL (logS)": -5.951037600000002,
"LogP": 2.9588600000000014,
"Molecular Weight": 369.5090000000002,
"QED": 0.9049052762348099
} | C22H31N3O2 | ['[16*]c1c(C)[nH]c2c(C)ccc(C)c12', '[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N1CCOCC1', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C(=O)C[8*]', '[16*]c1c(C)[nH]c2c(C)ccc(C)c12', ['8', '16']]] |
COc1ccc(N)cc1NC(=O)c1ccc(C#N)cc1 | {
"ESOL (logS)": -4.834055,
"LogP": 2.4013800000000005,
"Molecular Weight": 267.288,
"QED": 0.8356556378021693
} | C15H13N3O2 | ['[3*]OC', '[16*]c1ccc(N)cc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(C#N)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(N)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(N)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C#N)cc1', ['6', '16']]] |
CC(C)/N=C(\O)COc1coc(C[NH+]2CCN(C(=O)c3ccco3)CC2)cc1=O | {
"ESOL (logS)": -7.325508600000002,
"LogP": 0.5174000000000019,
"Molecular Weight": 404.44300000000015,
"QED": 0.5142689283691737
} | C20H26N3O6+ | ['[4*]C/C(O)=N/C(C)C', '[3*]O[3*]', '[14*]c1cc(=O)c([16*])co1', '[4*]C[8*]', '[5*]N1CC[NH+]([5*])CC1', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N1CC[NH+]([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C/C(O)=N/C(C)C', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc(=O)c([16*])co1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CC[NH+]([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[4*]C[8*]', '[14*]c1cc(=O)c([16*])co1', ['8', '14']]] |
CC(O)CNc1ccc(S(=O)(=O)Cc2ccc(Cl)cc2)nn1 | {
"ESOL (logS)": -7.066141999999999,
"LogP": 1.8966,
"Molecular Weight": 341.81999999999994,
"QED": 0.8332821544215764
} | C14H16ClN3O3S | ['[4*]CC(C)O', '[5*]N[5*]', '[8*]CS(=O)(=O)c1ccc([14*])nn1', '[16*]c1ccc(Cl)cc1'] | [['[4*]CC(C)O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[8*]CS(=O)(=O)c1ccc([14*])nn1', ['5', '14']], ['[8*]CS(=O)(=O)c1ccc([14*])nn1', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
CC(=O)C1=C(O)/C(=C(\O)Nc2ccc(O)c(N)c2)C(=O)OC1=O | {
"ESOL (logS)": -3.5250453999999998,
"LogP": 0.6403999999999997,
"Molecular Weight": 320.25700000000006,
"QED": 0.07865249171921361
} | C14H12N2O7 | ['[5*]N/C(O)=C1\\C(=O)OC(=O)C(C(C)=O)=C1O', '[16*]c1ccc(O)c(N)c1'] | [['[5*]N/C(O)=C1\\C(=O)OC(=O)C(C(C)=O)=C1O', '[16*]c1ccc(O)c(N)c1', ['5', '16']]] |
C=CCOC(=O)CCc1ncc(-c2ccc(C)cc2)o1 | {
"ESOL (logS)": -7.7846058000000005,
"LogP": 3.3118200000000018,
"Molecular Weight": 271.31600000000003,
"QED": 0.5971591773975503
} | C16H17NO3 | ['[4*]CC=C', '[3*]O[3*]', '[1*]C(=O)CC[8*]', '[14*]c1cnc([14*])o1', '[16*]c1ccc(C)cc1'] | [['[1*]C(=O)CC[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC=C', ['3', '4']], ['[1*]C(=O)CC[8*]', '[14*]c1cnc([14*])o1', ['8', '14']], ['[14*]c1cnc([14*])o1', '[16*]c1ccc(C)cc1', ['14', '16']]] |
CCCc1c(C(=O)Nc2ccc(F)cc2OC)[nH]c(C)c1C(C)=O | {
"ESOL (logS)": -8.454003600000002,
"LogP": 3.8782200000000024,
"Molecular Weight": 332.3750000000001,
"QED": 0.7887146117714611
} | C18H21FN2O3 | ['[8*]CCC', '[14*]c1[nH]c(C)c([16*])c1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', '[3*]OC', '[6*]C(C)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1[nH]c(C)c([16*])c1[16*]', ['6', '14']], ['[6*]C(C)=O', '[14*]c1[nH]c(C)c([16*])c1[16*]', ['6', '16']], ['[8*]CCC', '[14*]c1[nH]c(C)c([16*])c1[16*]... |
CN(C)C(=O)CN(C)C(=O)c1cn(Cc2ccccc2)c2ccccc12 | {
"ESOL (logS)": -7.303864800000001,
"LogP": 2.849800000000001,
"Molecular Weight": 349.4340000000001,
"QED": 0.710975704316297
} | C21H23N3O2 | ['[5*]N(C)C', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[9*]n1cc([16*])c2ccccc21', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N(C)C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c2ccccc21', ['6', '16']], ['[8*]C[8*]', '[9*]n1cc([16*])c2ccccc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COC(=O)c1ccc(Cl)c(-c2ccc[nH]c2=O)c1 | {
"ESOL (logS)": -4.254413,
"LogP": 2.4818999999999996,
"Molecular Weight": 263.68,
"QED": 0.8470658129766697
} | C13H10ClNO3 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc(Cl)c([16*])c1', '[16*]c1ccc[nH]c1=O'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)c([16*])c1', ['6', '16']], ['[16*]c1ccc(Cl)c([16*])c1', '[16*]c1ccc[nH]c1=O', ['16', '16']]] |
Clc1ccc2[nH]c3c(c2c1)CCN(c1nc2c(Cl)cc(Br)cc2s1)C3 | {
"ESOL (logS)": -7.163838400000002,
"LogP": 6.409600000000004,
"Molecular Weight": 453.19200000000006,
"QED": 0.36143275241950623
} | C18H12BrCl2N3S | ['[5*]N1CCc2c([nH]c3ccc(Cl)cc23)C1', '[14*]c1nc2c(Cl)cc(Br)cc2s1'] | [['[5*]N1CCc2c([nH]c3ccc(Cl)cc23)C1', '[14*]c1nc2c(Cl)cc(Br)cc2s1', ['5', '14']]] |
CN(Cc1nc2ccccc2c(=O)[nH]1)c1nnnn1-c1ccccc1 | {
"ESOL (logS)": -5.305977,
"LogP": 1.5352,
"Molecular Weight": 333.355,
"QED": 0.6087958527518209
} | C17H15N7O | ['[5*]N([5*])C', '[4*]C[8*]', '[14*]c1nc2ccccc2c(=O)[nH]1', '[9*]n1nnnc1[14*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[9*]n1nnnc1[14*]', ['5', '14']], ['[4*]C[8*]', '[14*]c1nc2ccccc2c(=O)[nH]1', ['8', '14']], ['[9*]n1nnnc1[14*]', '[16*]c1ccccc1', ['9', '16']]] |
CC1=CC2Cc3nc(O)ccc3C3(C1)NCCC(C)=C23 | {
"ESOL (logS)": -2.9470300000000007,
"LogP": 2.8146000000000013,
"Molecular Weight": 268.36,
"QED": 0.7111843276350103
} | C17H20N2O | ['CC1=CC2Cc3nc(O)ccc3C3(C1)NCCC(C)=C23'] | [] |
Cc1c(Cn2ncc(N3CCC(N)CC3)c(Cl)c2=O)cccc1NC(=O)Nc1ccc(-c2ccccc2)cc1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -11.486865200000004,
"LogP": 6.125220000000005,
"Molecular Weight": 657.0930000000003,
"QED": 0.19570194145568065
} | C32H32ClF3N6O4 | ['[16*]c1cccc([16*])c1C', '[8*]C[8*]', '[9*]n1ncc([16*])c(Cl)c1=O', '[5*]N1CCC(N)CC1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', 'O=C(O)C(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCC(N)CC1', '[9*]n1ncc([16*])c(Cl)c1=O', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1C', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]C[8*]', '[9*]n1ncc([16*])c(Cl)c1=O', ['8', '9']], ['[8*]C... |
CCc1cc(-c2c(CCOC)noc2N)ccc1OC | {
"ESOL (logS)": -7.2880142,
"LogP": 2.683700000000001,
"Molecular Weight": 276.336,
"QED": 0.8779617477265873
} | C15H20N2O3 | ['[8*]CC', '[16*]c1ccc([16*])c([16*])c1', '[14*]c1noc(N)c1[16*]', '[4*]CC[8*]', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[14*]c1noc(N)c1[16*]', ['8', '14']], ['[8*]CC', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[16*]c1ccc([16*])c([16*])c1', '[14*]c1noc(N)c1[16*]', ['16', '16']]] |
COc1ncccc1CNC(=O)N1CCCC1c1ccsc1 | {
"ESOL (logS)": -6.452958800000001,
"LogP": 3.198400000000002,
"Molecular Weight": 317.41399999999993,
"QED": 0.9419289858186197
} | C16H19N3O2S | ['[3*]OC', '[14*]c1ncccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCC1[13*]', '[16*]c1ccsc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[3*]OC', '[14*]c1ncccc1[16*]', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ncccc1[16*]', ['8', '16']], ['[5*]N1CCCC1[13*]', '[16*]c1ccsc1', ['13', '16']]] |
CCOc1c(Cl)cc(C)cc1C(=O)CCC(=O)OC | {
"ESOL (logS)": -7.7866844,
"LogP": 3.1830200000000017,
"Molecular Weight": 284.739,
"QED": 0.5945656882470522
} | C14H17ClO4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1cc(C)cc(Cl)c1[16*]', '[1*]C(=O)CCC([6*])=O', '[3*]OC'] | [['[1*]C(=O)CCC([6*])=O', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(C)cc(Cl)c1[16*]', ['3', '16']], ['[1*]C(=O)CCC([6*])=O', '[16*]c1cc(C)cc(Cl)c1[16*]', ['6', '16']]] |
Cc1nn(C)cc1[C@@H](C)NC(=O)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1 | {
"ESOL (logS)": -6.352937600000001,
"LogP": 2.6122200000000007,
"Molecular Weight": 360.845,
"QED": 0.9108898629615577
} | C18H21ClN4O2 | ['[16*]c1cn(C)nc1C', '[4*][C@@H]([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[10*]N1C[C@@H]([15*])CC1=O', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1C[C@@H]([15*])CC1=O', ['6', '15']], ['[4*][C@@H]([8*])C', '[16*]c1cn(C)nc1C', ['8', '16']], ['[10*]N1C[C@@H]([15*])CC1=O', '[16*]c1ccc(Cl)cc1', ['10', '16']]] |
O=C1/C(=C/c2coc3ccccc3c2=O)Oc2cc3ccccc3cc21 | {
"ESOL (logS)": -5.300382800000002,
"LogP": 4.562400000000003,
"Molecular Weight": 340.33400000000006,
"QED": 0.47662251467193323
} | C22H12O4 | ['[7*]=C1Oc2cc3ccccc3cc2C1=O', '[7*]=Cc1coc2ccccc2c1=O'] | [['[7*]=C1Oc2cc3ccccc3cc2C1=O', '[7*]=Cc1coc2ccccc2c1=O', ['7', '7']]] |
CN(C(=O)NCc1cnn(C)c1)C1CCCCC1 | {
"ESOL (logS)": -4.541491199999999,
"LogP": 1.8941999999999992,
"Molecular Weight": 250.34599999999992,
"QED": 0.8903489868335651
} | C13H22N4O | ['[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cnn(C)c1', '[15*]C1CCCCC1'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])C', '[15*]C1CCCCC1', ['5', '15']], ['[4*]C[8*]', '[16*]c1cnn(C)c1', ['8', '16']]] |
CC(=O)c1ccc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2c(C)nn(C)c2C)cc1 | {
"ESOL (logS)": -9.788129200000002,
"LogP": 3.690380000000003,
"Molecular Weight": 468.5790000000002,
"QED": 0.5330868592942091
} | C24H28N4O4S | ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[16*]c1cc(C)cc(C)c1', '[12*]S(=O)(=O)c1c(C)nn(C)c1C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1c(C)nn(C)c1C', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N([5*])[5*]', '[16*]c1cc(C)cc(C)c1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16... |
CC(=O)Nc1ccc(OCc2cnc(C)s2)cc1 | {
"ESOL (logS)": -5.9794904,
"LogP": 2.988920000000001,
"Molecular Weight": 262.33399999999995,
"QED": 0.9211643533917094
} | C13H14N2O2S | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1cnc(C)s1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[14*]c1cnc(C)s1', ['8', '14']]] |
CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)c1cnn(-c2cccc(Cl)c2)c14 | {
"ESOL (logS)": -9.191531000000007,
"LogP": 7.004500000000008,
"Molecular Weight": 481.0800000000002,
"QED": 0.44376430234572267
} | C29H37ClN2O2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1ncc2c1[C@@]1(C)CC[C@@H]3[C@]2(CC[C@H]2[C@@]3(C)CCC[C@]2([15*])C)C1', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[9*]n1ncc2c1[C@@]1(C)CC[C@@H]3[C@]2(CC[C@H]2[C@@]3(C)CCC[C@]2([15*])C)C1', ['6', '15']], ['[9*]n1ncc2c1[C@@]1(C)CC[C@@H]3[C@]2(CC[C@H]2[C@@]3(C)CCC[C@]2([15*])C)C1', '[16*]c1cccc(Cl)c1', ['9', '16']]] |
O=C(NN=Cc1ccc(O)cc1)c1ccccc1NS(=O)(=O)c1cccs1 | {
"ESOL (logS)": -8.0766998,
"LogP": 3.0184000000000006,
"Molecular Weight": 401.4690000000001,
"QED": 0.4357553520659418
} | C18H15N3O4S2 | ['[6*]C(=O)NN=Cc1ccc(O)cc1', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccs1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1cccs1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[6*]C(=O)NN=Cc1ccc(O)cc1', '[16*]c1ccccc1[16*]', ['6', '16']]] |
Cc1ccc(N2CCC3OC(COCc4ccccn4)CCC32)nn1 | {
"ESOL (logS)": -6.844213000000001,
"LogP": 2.5231200000000005,
"Molecular Weight": 340.4270000000001,
"QED": 0.8334683416158775
} | C19H24N4O2 | ['[14*]c1ccc(C)nn1', '[5*]N1CCC2OC([13*])CCC21', '[4*]C[8*]', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N1CCC2OC([13*])CCC21', '[14*]c1ccc(C)nn1', ['5', '14']], ['[4*]C[8*]', '[5*]N1CCC2OC([13*])CCC21', ['8', '13']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)cc(-c3cc(CN4CCC(F)(F)C4)ccn3)c2s1 | {
"ESOL (logS)": -10.892374800000004,
"LogP": 5.025100000000005,
"Molecular Weight": 553.6390000000002,
"QED": 0.2941387467689431
} | C27H29F2N7O2S | ['[4*]CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1nc2cc([16*])cc([16*])c2s1', '[14*]c1ncc([16*])cn1', '[8*]C(C)(C)O', '[14*]c1cc([16*])ccn1', '[4*]C[8*]', '[5*]N1CCC(F)(F)C1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCC(F)(F)C1', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2cc([16*])cc([16*])c2s1', ['5', '14']], ['[8*]C(C)(C)O', '[14*]c1ncc([16*])cn1', ['8', '14']], ['[4*]C[8*]', '[14*]c1cc([1... |
O=C(NCc1ccco1)c1nn2cccnc2c1Cl | {
"ESOL (logS)": -4.5800256,
"LogP": 1.9057,
"Molecular Weight": 276.683,
"QED": 0.7929700359603301
} | C12H9ClN4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[14*]c1nn2cccnc2c1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nn2cccnc2c1Cl', ['6', '14']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
Cl.N[C@H]1CCc2nc(NC(=O)c3ccc(Cl)cc3Cl)sc2C1 | {
"ESOL (logS)": -5.754214400000002,
"LogP": 3.940000000000002,
"Molecular Weight": 378.71200000000016,
"QED": 0.8313967218939469
} | C14H14Cl3N3OS | ['Cl', '[14*]c1nc2c(s1)C[C@@H](N)CC2', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2c(s1)C[C@@H](N)CC2', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1Cl', ['6', '16']]] |
COC(=O)c1ccc(CCc2c(C(=O)O)[nH]c(=O)[nH]c2=O)cc1.NCCO | {
"ESOL (logS)": -5.380565800000001,
"LogP": -0.7293999999999983,
"Molecular Weight": 379.36900000000014,
"QED": 0.40802571745385874
} | C17H21N3O7 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[8*]CC[8*]', '[14*]c1[nH]c(=O)[nH]c(=O)c1[16*]', '[6*]C(=O)O', 'NCCO'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[6*]C(=O)O', '[14*]c1[nH]c(=O)[nH]c(=O)c1[16*]', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]CC[8*]', '[14*]c1[nH]c(=O)[nH]c(=O)c1[16*]', ['8', '16']]] |
CC(CC(=O)NC1CCC(=O)NC1c1cccs1)n1cncn1 | {
"ESOL (logS)": -5.978069400000001,
"LogP": 1.4267999999999998,
"Molecular Weight": 333.41700000000003,
"QED": 0.866073807259755
} | C15H19N5O2S | ['[1*]C(=O)CC([8*])C', '[5*]N[5*]', '[13*]C1NC(=O)CCC1[15*]', '[14*]c1cccs1', '[9*]n1cncn1'] | [['[1*]C(=O)CC([8*])C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[13*]C1NC(=O)CCC1[15*]', ['5', '15']], ['[1*]C(=O)CC([8*])C', '[9*]n1cncn1', ['8', '9']], ['[13*]C1NC(=O)CCC1[15*]', '[14*]c1cccs1', ['13', '14']]] |
Cc1c(C(=O)N2CCC(NC(=O)OC(C)(C)C)(c3ccccc3)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 | {
"ESOL (logS)": -12.444463800000001,
"LogP": 8.464120000000005,
"Molecular Weight": 640.0110000000001,
"QED": 0.23771630569284752
} | C33H33Cl3N4O3 | ['[9*]n1nc([14*])c(C)c1[14*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])([15*])CC1', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[16*]c1ccccc1', '[16*]c1ccc(Cl)cc1Cl', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])([15*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[5*]N1CCC([15*])([15*])CC1', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1nc([14*])c(C)c1[14*]', ['6', '14']], ['[9*]n1... |
O=C(O)C(CCC/C=C(\c1ccccc1)c1cccnc1)Sc1ccccc1 | {
"ESOL (logS)": -12.386357000000004,
"LogP": 5.9291000000000045,
"Molecular Weight": 389.5200000000001,
"QED": 0.3639647624570309
} | C24H23NO2S | ['[4*]C(CCCC=[7*])C(=O)O', '[7*]=C(c1ccccc1)c1cccnc1', '[11*]S[11*]', '[16*]c1ccccc1'] | [['[4*]C(CCCC=[7*])C(=O)O', '[11*]S[11*]', ['4', '11']], ['[4*]C(CCCC=[7*])C(=O)O', '[7*]=C(c1ccccc1)c1cccnc1', ['7', '7']], ['[11*]S[11*]', '[16*]c1ccccc1', ['11', '16']]] |
CCc1ccc(C(NC(=O)C2CCCN2C(C)=O)C(C)(C)C)o1 | {
"ESOL (logS)": -6.448153600000001,
"LogP": 3.056300000000002,
"Molecular Weight": 320.43300000000005,
"QED": 0.9271815727333417
} | C18H28N2O3 | ['[8*]CC', '[14*]c1ccc([14*])o1', '[4*]C([8*])C(C)(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCC1[13*]', '[1*]C(C)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[4*]C([8*])C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['6', '13']], ['[8*]CC', '[14*]c1ccc([14*])o1', ['8', '14']], ['[4*]C([8*])C(C)(C)C', '[14*]c1ccc([14*])o1', ['8', '14']]] |
O=C(CCCn1cncn1)N1CCN(C(=O)c2ccco2)CC1 | {
"ESOL (logS)": -5.512180800000001,
"LogP": 0.6359000000000001,
"Molecular Weight": 317.3490000000001,
"QED": 0.8075970093542182
} | C15H19N5O3 | ['[1*]C(=O)CCC[8*]', '[9*]n1cncn1', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C(=O)CCC[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[1*]C(=O)CCC[8*]', '[9*]n1cncn1', ['8', '9']]] |
COCCOCn1cnc2c(ncn2[C@@H]2O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c1=O | {
"ESOL (logS)": -16.084216,
"LogP": 3.983000000000003,
"Molecular Weight": 682.7300000000001,
"QED": 0.09538581526487859
} | C37H38N4O9 | ['[3*]OC', '[4*]CC[4*]', '[3*]OC[8*]', '[9*]n1cnc2c(ncn2[9*])c1=O', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H]1[15*]', '[4*]C[8*]', '[3*]O[3*]', '[4*]C([8*])([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1', '[16*]c1ccccc1', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]OC[8*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C([8*])([8*])[8*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H]1[15*]'... |
CC(OC(=O)C(C)Sc1ccc(Cl)cc1)C(N)=O | {
"ESOL (logS)": -6.4038496,
"LogP": 2.2375999999999996,
"Molecular Weight": 287.76800000000003,
"QED": 0.6659353826902551
} | C12H14ClNO3S | ['[4*]C(C)C(N)=O', '[3*]O[3*]', '[1*]C(=O)C([4*])C', '[11*]S[11*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C([4*])C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)C(N)=O', ['3', '4']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[16*]c1ccc(Cl)cc1', ['11', '16']]] |
CCOC(=O)c1sc2cc(Oc3ccnc(C(=O)NC)c3)ccc2c1N | {
"ESOL (logS)": -7.269264600000001,
"LogP": 3.2071000000000014,
"Molecular Weight": 371.4180000000001,
"QED": 0.6676360305198743
} | C18H17N3O4S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1sc2cc([16*])ccc2c1N', '[3*]O[3*]', '[14*]c1cc([16*])ccn1', '[1*]C([6*])=O', '[5*]NC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1sc2cc([16*])ccc2c1N', ['3', '16']], ['[3*]O[3*]', '[14*]c1cc([16*])ccn1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1sc2cc([16*])ccc2c1N', ['6', '14']], ['[1*]C([6*])=O', '[14*]c... |
CC(C)(O)[C@@H]1CC(=O)[C@]2(C)[C@H](CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]432)[C@@]1(C)/C=C\C(=O)O | {
"ESOL (logS)": -7.305871800000003,
"LogP": 3.444700000000002,
"Molecular Weight": 472.5340000000002,
"QED": 0.38763156481658984
} | C26H32O8 | ['[8*]C(C)(C)O', '[7*]=C[C@@]1(C)[C@H]([15*])CC(=O)[C@]2(C)[C@@H]1CC[C@@]1(C)[C@H]([13*])OC(=O)[C@H]3O[C@]312', '[16*]c1ccoc1', '[7*]=CC(=O)O'] | [['[7*]=C[C@@]1(C)[C@H]([15*])CC(=O)[C@]2(C)[C@@H]1CC[C@@]1(C)[C@H]([13*])OC(=O)[C@H]3O[C@]312', '[7*]=CC(=O)O', ['7', '7']], ['[8*]C(C)(C)O', '[7*]=C[C@@]1(C)[C@H]([15*])CC(=O)[C@]2(C)[C@@H]1CC[C@@]1(C)[C@H]([13*])OC(=O)[C@H]3O[C@]312', ['8', '15']], ['[7*]=C[C@@]1(C)[C@H]([15*])CC(=O)[C@]2(C)[C@@H]1CC[C@@]1(C)[C@H]([... |
CCC(c1ccccc1)C1CCCN1C(=O)C(C)NC(N)=O | {
"ESOL (logS)": -6.560757199999999,
"LogP": 2.2279999999999998,
"Molecular Weight": 303.40599999999995,
"QED": 0.8749224089397337
} | C17H25N3O2 | ['[8*]C([8*])CC', '[16*]c1ccccc1', '[5*]N1CCCC1[13*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C(N)=O'] | [['[1*]C(=O)C([4*])C', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[8*]C([8*])CC', '[5*]N1CCCC1[13*]', ['8', '13']], ['[8*]C([8*])CC', '[16*]c1ccccc1', ['8', '16']]] |
CCCS(=O)(=O)N(C)Cc1c(C)nn(-c2ccccc2C)c1C | {
"ESOL (logS)": -7.966503400000001,
"LogP": 2.9691600000000014,
"Molecular Weight": 335.47300000000007,
"QED": 0.8153423567167541
} | C17H25N3O2S | ['[12*]S(=O)(=O)CCC', '[5*]N([5*])C', '[4*]C[8*]', '[9*]n1nc(C)c([16*])c1C', '[16*]c1ccccc1C'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)CCC', ['5', '12']], ['[4*]C[8*]', '[9*]n1nc(C)c([16*])c1C', ['8', '16']], ['[9*]n1nc(C)c([16*])c1C', '[16*]c1ccccc1C', ['9', '16']]] |
O=C(CCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1)NC1=NNNN1 | {
"ESOL (logS)": -7.332755000000001,
"LogP": 2.6855,
"Molecular Weight": 455.95000000000005,
"QED": 0.47589161150455905
} | C22H26ClN7O2 | ['[1*]C(=O)CC[8*]', '[5*]N1CCCC([15*])([15*])C1', '[16*]c1ccccc1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1', '[5*]NC1=NNNN1'] | [['[1*]C(=O)CC[8*]', '[5*]NC1=NNNN1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC([15*])([15*])C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[1*]C(=O)CC[8*]', '[5*]N1CCCC([15*])([15*])C1', ['8', '15']], ['[5*]N1CCCC([15*])([15*])C1', '[16*]c1ccccc1', ['1... |
CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nc(C(=O)NCCN)cs1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C | {
"ESOL (logS)": -24.4551656,
"LogP": 3.8789000000000087,
"Molecular Weight": 871.2029999999997,
"QED": 0.12065940034738366
} | C45H74N8O7S | ['[1*]C(=O)C[C@@H]([4*])[C@@H]([4*])[C@@H](C)CC', '[5*]N1CCC[C@H]1[13*]', '[1*]C(=O)[C@H](C)[C@@H]([4*])[8*]', '[3*]OC', '[5*]N[5*]', '[4*][C@H]([8*])C[8*]', '[16*]c1ccccc1', '[14*]c1csc([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCN', '[3*]OC', '[5*]N([5*])C', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C... | [['[1*]C(=O)C[C@@H]([4*])[C@@H]([4*])[C@@H](C)CC', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C(=O)[C@H](C)[C@@H]([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]O... |
CCN(C)C(C(=O)NCc1cscn1)c1ccccc1 | {
"ESOL (logS)": -7.2892538,
"LogP": 2.4523,
"Molecular Weight": 289.404,
"QED": 0.888218250503215
} | C15H19N3OS | ['[4*]CC', '[5*]N([5*])C', '[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cscn1', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cscn1', ['8', '14']], ['[1*]C(=O)C([4*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
N#Cc1c(F)cccc1OC(=O)C=C1CCCCC1 | {
"ESOL (logS)": -4.9303024,
"LogP": 3.493280000000002,
"Molecular Weight": 259.2799999999999,
"QED": 0.4637809830311531
} | C15H14FNO2 | ['[16*]c1cccc(F)c1C#N', '[3*]O[3*]', '[1*]C(=O)C=[7*]', '[7*]=C1CCCCC1'] | [['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1cccc(F)c1C#N', ['3', '16']], ['[1*]C(=O)C=[7*]', '[7*]=C1CCCCC1', ['7', '7']]] |
CCC(=O)N1CCc2cc(CNC(=O)NCCCOC)ccc21 | {
"ESOL (logS)": -7.817793,
"LogP": 1.8213999999999997,
"Molecular Weight": 319.40500000000003,
"QED": 0.753237408386957
} | C17H25N3O3 | ['[1*]C(=O)CC', '[5*]N1CCc2cc([16*])ccc21', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[3*]OC'] | [['[1*]C(=O)CC', '[5*]N1CCc2cc([16*])ccc21', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CCC[4*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCc2cc([16*])ccc21', ['8', '16']... |
CC(=O)c1ccc(N2CCN(C(=O)c3ccccc3C)CC2)c(F)c1 | {
"ESOL (logS)": -6.050913200000002,
"LogP": 3.299120000000002,
"Molecular Weight": 340.3980000000001,
"QED": 0.8051778407464676
} | C20H21FN2O2 | ['[6*]C(C)=O', '[16*]c1ccc([16*])c(F)c1', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccccc1C'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])c(F)c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1C', ['6', '16']]] |
Cc1ccn2cc(C(=O)NCC(=O)NCc3ccco3)nc2c1 | {
"ESOL (logS)": -5.822049399999999,
"LogP": 1.2819199999999995,
"Molecular Weight": 312.329,
"QED": 0.742614457367317
} | C16H16N4O3 | ['[14*]c1cn2ccc(C)cc2n1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cn2ccc(C)cc2n1', ['6', '14']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
CN1CCN(C(CNS(=O)(=O)c2ccc(Cl)cc2)c2cccnc2)CC1 | {
"ESOL (logS)": -7.593813600000001,
"LogP": 2.0020000000000002,
"Molecular Weight": 394.9280000000001,
"QED": 0.8113403666672085
} | C18H23ClN4O2S | ['[5*]N1CCN(C)CC1', '[4*]CC([4*])[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)cc1', '[16*]c1cccnc1'] | [['[4*]CC([4*])[8*]', '[5*]N1CCN(C)CC1', ['4', '5']], ['[4*]CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)cc1', ['5', '12']], ['[4*]CC([4*])[8*]', '[16*]c1cccnc1', ['8', '16']]] |
COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)C(C)C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](OC)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 | {
"ESOL (logS)": -11.886077400000005,
"LogP": 4.824600000000005,
"Molecular Weight": 734.2870000000001,
"QED": 0.3058196676951856
} | C37H52ClN3O10 | ['[3*]OC', '[15*][C@@H]1/C=C/C=C(\\C)Cc2cc([16*])c(Cl)c(c2)N(C)C(=O)C[C@H]([15*])[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1([15*])NC(=O)O2', '[3*]O[3*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N([5*])C', '[1*]C(=O)C(C)C', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)[C@@H]([4*])C', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C(C)C', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[15*][C@@H]1/C=C/C=C(\\C)Cc2cc([16*])c(Cl)c(c2)N(C)C(=O)C[C@H]([15*])[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1([15*])NC(=O)O2', ['3', '13']], ['[3*]O[3*]', '[15*][C@@H]1/C=C/C=C(\\C)Cc2cc([16*])c(Cl)c(c2)N(C)C(... |
CCCn1nc(C(=O)Nc2ccccc2C)ccc1=O | {
"ESOL (logS)": -5.5470166,
"LogP": 2.2140199999999997,
"Molecular Weight": 271.32,
"QED": 0.9269133817288907
} | C15H17N3O2 | ['[8*]CCC', '[9*]n1nc([14*])ccc1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1nc([14*])ccc1=O', ['6', '14']], ['[8*]CCC', '[9*]n1nc([14*])ccc1=O', ['8', '9']]] |
COC(=O)CSc1nc(-c2ccccn2)n[nH]1 | {
"ESOL (logS)": -4.6027886,
"LogP": 1.1317999999999997,
"Molecular Weight": 250.28300000000004,
"QED": 0.6468718445223538
} | C10H10N4O2S | ['[3*]OC', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1n[nH]c([14*])n1', '[14*]c1ccccn1'] | [['[1*]C(=O)C[4*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1n[nH]c([14*])n1', ['11', '14']], ['[14*]c1n[nH]c([14*])n1', '[14*]c1ccccn1', ['14', '14']]] |
CCOC(=O)CNc1nc(Cl)nc(NC(C)(C)C)n1 | {
"ESOL (logS)": -5.8076082,
"LogP": 1.7103999999999997,
"Molecular Weight": 287.75100000000003,
"QED": 0.7968993622643067
} | C11H18ClN5O2 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1nc([14*])nc(Cl)n1', '[5*]N[5*]', '[4*]C(C)(C)C'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])nc(Cl)n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc([14*])nc(Cl)n1', ['5', '14']]] |
O=C(Oc1ccc(NC(=O)c2cccs2)cc1)c1cscn1 | {
"ESOL (logS)": -6.702361000000002,
"LogP": 3.6761000000000017,
"Molecular Weight": 330.39000000000004,
"QED": 0.5851738723407339
} | C15H10N2O3S2 | ['[1*]C([6*])=O', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccs1', '[14*]c1cscn1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cscn1', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']]] |
C[C@H]1CCC[C@H](C)C12NC(=O)N(CC(=O)N(C)Cc1cnn(C)c1)C2=O | {
"ESOL (logS)": -5.353841200000001,
"LogP": 1.1251999999999995,
"Molecular Weight": 361.4460000000001,
"QED": 0.8144602230633194
} | C18H27N5O3 | ['[10*]N1C(=O)NC2(C1=O)[C@@H](C)CCC[C@@H]2C', '[1*]C(=O)C[8*]', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cnn(C)c1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[8*]', '[10*]N1C(=O)NC2(C1=O)[C@@H](C)CCC[C@@H]2C', ['8', '10']], ['[4*]C[8*]', '[16*]c1cnn(C)c1', ['8', '16']]] |
COc1ccc(N2C(=O)c3c(c4ccccc4n3C)C2c2ccccc2O)cc1 | {
"ESOL (logS)": -7.038146000000002,
"LogP": 4.642300000000004,
"Molecular Weight": 384.43500000000006,
"QED": 0.559734982584689
} | C24H20N2O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[10*]N1C(=O)c2c(c3ccccc3n2C)C1c1ccccc1O'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[10*]N1C(=O)c2c(c3ccccc3n2C)C1c1ccccc1O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
Cn1cc(Br)cc1C(=O)NCc1n[nH]c(=O)[nH]1 | {
"ESOL (logS)": -3.5399892,
"LogP": 0.12900000000000011,
"Molecular Weight": 300.116,
"QED": 0.7515094734003102
} | C9H10BrN5O2 | ['[14*]c1cc(Br)cn1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1n[nH]c(=O)[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc(Br)cn1C', ['6', '14']], ['[4*]C[8*]', '[14*]c1n[nH]c(=O)[nH]1', ['8', '14']]] |
CCNc1ccc(C(=O)N(C)Cc2ccsc2)cn1 | {
"ESOL (logS)": -6.711010400000001,
"LogP": 2.847100000000001,
"Molecular Weight": 275.37699999999995,
"QED": 0.9123200106001874
} | C14H17N3OS | ['[4*]CC', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccsc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccsc1', ['8', '16']]] |
CC(Sc1nc2ccsc2c(=O)n1C)C(=O)NCc1ccco1 | {
"ESOL (logS)": -6.6810594000000005,
"LogP": 2.3850000000000007,
"Molecular Weight": 349.437,
"QED": 0.5652151593519029
} | C15H15N3O3S2 | ['[1*]C(=O)C([4*])C', '[11*]S[11*]', '[14*]c1nc2ccsc2c(=O)n1C', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nc2ccsc2c(=O)n1C', ['11', '14']]] |
O=C(Nc1nc2ccccc2s1)C1CC1c1ccco1 | {
"ESOL (logS)": -5.780753000000001,
"LogP": 3.6315000000000017,
"Molecular Weight": 284.34000000000003,
"QED": 0.7986656868017469
} | C15H12N2O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc2ccccc2s1', '[15*]C1CC1[15*]', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2ccccc2s1', ['5', '14']], ['[1*]C([6*])=O', '[15*]C1CC1[15*]', ['6', '15']], ['[14*]c1ccco1', '[15*]C1CC1[15*]', ['14', '15']]] |
CN(C)c1ccc([C@@H](O)CNC(=O)NCc2cccc3ccccc23)cc1 | {
"ESOL (logS)": -8.3037762,
"LogP": 3.438600000000002,
"Molecular Weight": 363.461,
"QED": 0.6285634200213525
} | C22H25N3O2 | ['[5*]N(C)C', '[16*]c1ccc([16*])cc1', '[4*]C[C@@H]([8*])O', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc2ccccc12'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[C@@H]([8*])O', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N(C)C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[C@@H]([8*])O', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1cccc2cc... |
COc1ccc(NC(=O)COC(=O)c2sccc2C)cc1OC | {
"ESOL (logS)": -7.704970800000001,
"LogP": 2.869220000000001,
"Molecular Weight": 335.3810000000001,
"QED": 0.8218192344547023
} | C16H17NO5S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1sccc1C', '[3*]OC'] | [['[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']], ['[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']], ['[1*]C([6*])=... |
COc1ccc2c(c1)[N+](C)(C)C(C)(C)C=C2C.[I-] | {
"ESOL (logS)": -3.0321641999999995,
"LogP": 0.46159999999999957,
"Molecular Weight": 359.251,
"QED": 0.5231855549005924
} | C15H22INO | ['[3*]OC', '[16*]c1ccc2c(c1)[N+](C)(C)C(C)(C)C=C2C', '[I-]'] | [['[3*]OC', '[16*]c1ccc2c(c1)[N+](C)(C)C(C)(C)C=C2C', ['3', '16']]] |
CCOC(=O)CCC(=O)Nc1nnc(-c2ccsc2)o1 | {
"ESOL (logS)": -6.893320999999999,
"LogP": 2.0798999999999994,
"Molecular Weight": 295.32000000000005,
"QED": 0.8198359161052216
} | C12H13N3O4S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', '[14*]c1nnc([14*])o1', '[16*]c1ccsc1'] | [['[1*]C(=O)CCC([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1ccsc1', ['14', '16']]] |
Cc1cc(N)ccc1SCc1cccc(C(N)=O)c1 | {
"ESOL (logS)": -6.028817200000001,
"LogP": 2.968420000000001,
"Molecular Weight": 272.373,
"QED": 0.6638051546711456
} | C15H16N2OS | ['[16*]c1ccc(N)cc1C', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[6*]C(N)=O'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[11*]S[11*]', '[16*]c1ccc(N)cc1C', ['11', '16']]] |
CC1CN(S(=O)(=O)CCNC(=O)c2cccs2)CC(C)O1 | {
"ESOL (logS)": -5.7828184,
"LogP": 0.9169000000000003,
"Molecular Weight": 332.44700000000006,
"QED": 0.869756769373681
} | C13H20N2O4S2 | ['[5*]N1CC(C)OC(C)C1', '[4*]CCS([12*])(=O)=O', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCS([12*])(=O)=O', '[5*]N[5*]', ['4', '5']], ['[5*]N1CC(C)OC(C)C1', '[4*]CCS([12*])(=O)=O', ['5', '12']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']]] |
Cc1cc(C(=O)N2CCc3ncnc(C)c3CC2)no1 | {
"ESOL (logS)": -2.7714467999999997,
"LogP": 1.3224399999999998,
"Molecular Weight": 272.308,
"QED": 0.7826053475997533
} | C14H16N4O2 | ['[14*]c1cc(C)on1', '[1*]C([6*])=O', '[5*]N1CCc2ncnc(C)c2CC1'] | [['[1*]C([6*])=O', '[5*]N1CCc2ncnc(C)c2CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc(C)on1', ['6', '14']]] |
COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)Nc1cc(Cl)cc(Cl)c1 | {
"ESOL (logS)": -7.416698200000002,
"LogP": 3.939300000000002,
"Molecular Weight": 408.2160000000001,
"QED": 0.7100702043943963
} | C18H12Cl2FN3O3 | ['[3*]OC', '[9*]n1nc([14*])c([16*])cc1=O', '[16*]c1ccc(F)cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cc(Cl)cc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[9*]n1nc([14*])c([16*])cc1=O', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc(Cl)cc(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1nc([14*])c([16*])cc1=O', ['6', '14']], ['[9*]n1nc([14*])c([16*])cc1=O', '[16*]c1ccc(F)cc1', ['9', '16']]] |
COc1cc2c(cc1OC)Nc1ncnc(Nc3cccc(Br)c3)c1NC2 | {
"ESOL (logS)": -7.736868000000002,
"LogP": 4.669000000000002,
"Molecular Weight": 428.2900000000001,
"QED": 0.5574521779175207
} | C19H18BrN5O2 | ['[3*]OC', '[14*]c1ncnc2c1NCc1cc([16*])c([16*])cc1N2', '[3*]OC', '[5*]N[5*]', '[16*]c1cccc(Br)c1'] | [['[3*]OC', '[14*]c1ncnc2c1NCc1cc([16*])c([16*])cc1N2', ['3', '16']], ['[3*]OC', '[14*]c1ncnc2c1NCc1cc([16*])c([16*])cc1N2', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncnc2c1NCc1cc([16*])c([16*])cc1N2', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc(Br)c1', ['5', '16']]] |
CCCCSC[C@H]1O[C@@H](OC)[C@@H](O)[C@@H]1O | {
"ESOL (logS)": -5.6693286,
"LogP": 0.6128,
"Molecular Weight": 236.333,
"QED": 0.661855123121402
} | C10H20O4S | ['[4*]CCCC', '[11*]S[11*]', '[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@@H]1O', '[3*]OC'] | [['[3*]OC', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@@H]1O', ['3', '13']], ['[4*]CCCC', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@@H]1O', ['8', '13']]] |
N#CCCN1C(=O)C(c2ccccc2)Oc2ccc(F)cc21 | {
"ESOL (logS)": -5.718896600000001,
"LogP": 3.206080000000002,
"Molecular Weight": 296.30100000000004,
"QED": 0.8736169346348045
} | C17H13FN2O2 | ['[13*]C1Oc2ccc(F)cc2N(CCC#N)C1=O', '[16*]c1ccccc1'] | [['[13*]C1Oc2ccc(F)cc2N(CCC#N)C1=O', '[16*]c1ccccc1', ['13', '16']]] |
CCCCCCCN(Cc1ccc(N(CC)CC)cc1)S(=O)(=O)c1cccc(C)c1 | {
"ESOL (logS)": -15.713667200000003,
"LogP": 6.002520000000007,
"Molecular Weight": 430.65800000000013,
"QED": 0.36581149866573526
} | C25H38N2O2S | ['[4*]CCCCCCC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC', '[12*]S(=O)(=O)c1cccc(C)c1'] | [['[4*]CCCCCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1cccc(C)c1', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[16... |
CS(=O)(=O)c1ccc(Cn2cc(C(=O)O)c(=O)c3ccccc32)cc1 | {
"ESOL (logS)": -5.975244400000001,
"LogP": 2.1515000000000004,
"Molecular Weight": 357.38700000000006,
"QED": 0.7721318458188066
} | C18H15NO5S | ['[16*]c1ccc(S(C)(=O)=O)cc1', '[8*]C[8*]', '[9*]n1cc([16*])c(=O)c2ccccc21', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[9*]n1cc([16*])c(=O)c2ccccc21', ['6', '16']], ['[8*]C[8*]', '[9*]n1cc([16*])c(=O)c2ccccc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(S(C)(=O)=O)cc1', ['8', '16']]] |
O=C(NC1CC1)C1CN(c2nc3ccccc3s2)CCN1 | {
"ESOL (logS)": -4.325351599999999,
"LogP": 1.3530999999999993,
"Molecular Weight": 302.4030000000001,
"QED": 0.8985573103906511
} | C15H18N4OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1', '[5*]N1CCNC([13*])C1', '[14*]c1nc2ccccc2s1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCNC([13*])C1', '[14*]c1nc2ccccc2s1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[5*]N1CCNC([13*])C1', ['6', '13']]] |
NC(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)Cl)n2n1 | {
"ESOL (logS)": -5.0995796,
"LogP": 2.3763000000000005,
"Molecular Weight": 312.663,
"QED": 0.752202035930008
} | C12H7ClF2N4O2 | ['[6*]C(N)=O', '[14*]c1cc([14*])n2nc([14*])cc2n1', '[14*]c1ccco1', '[8*]C(F)(F)Cl'] | [['[6*]C(N)=O', '[14*]c1cc([14*])n2nc([14*])cc2n1', ['6', '14']], ['[8*]C(F)(F)Cl', '[14*]c1cc([14*])n2nc([14*])cc2n1', ['8', '14']], ['[14*]c1cc([14*])n2nc([14*])cc2n1', '[14*]c1ccco1', ['14', '14']]] |
CCCCCSSC(=S)N(CC)CC | {
"ESOL (logS)": -9.017574200000002,
"LogP": 4.184700000000004,
"Molecular Weight": 251.486,
"QED": 0.37894361628827716
} | C10H21NS3 | ['[4*]CCCCC', '[5*]N([5*])C(=S)SS[11*]', '[4*]CC', '[4*]CC'] | [['[4*]CC', '[5*]N([5*])C(=S)SS[11*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])C(=S)SS[11*]', ['4', '5']], ['[4*]CCCCC', '[5*]N([5*])C(=S)SS[11*]', ['4', '11']]] |
COc1ccc(/C(=N\OC(C)=O)c2ccc3c(ccn3C)c2)c(OC)c1OC | {
"ESOL (logS)": -8.406327200000002,
"LogP": 3.5196000000000023,
"Molecular Weight": 382.41600000000017,
"QED": 0.37057492439474243
} | C21H22N2O5 | ['[3*]OC', '[3*]O/N=C(/c1ccc2c(ccn2C)c1)c1ccc([16*])c([16*])c1[16*]', '[1*]C(C)=O', '[3*]OC', '[3*]OC'] | [['[1*]C(C)=O', '[3*]O/N=C(/c1ccc2c(ccn2C)c1)c1ccc([16*])c([16*])c1[16*]', ['1', '3']], ['[3*]OC', '[3*]O/N=C(/c1ccc2c(ccn2C)c1)c1ccc([16*])c([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[3*]O/N=C(/c1ccc2c(ccn2C)c1)c1ccc([16*])c([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[3*]O/N=C(/c1ccc2c(ccn2C)c1)c1ccc([16*])c([16*])c1[1... |
CCCCC12CCC(=O)C(C)=C1c1ccc3[nH]nnc3c1C2 | {
"ESOL (logS)": -6.038403200000001,
"LogP": 3.8270000000000026,
"Molecular Weight": 295.3860000000001,
"QED": 0.9359081736820104
} | C18H21N3O | ['[8*]CCCC', '[15*]C12CCC(=O)C(C)=C1c1ccc3[nH]nnc3c1C2'] | [['[8*]CCCC', '[15*]C12CCC(=O)C(C)=C1c1ccc3[nH]nnc3c1C2', ['8', '15']]] |
O=C(Nc1cc[nH]n1)c1c(F)cccc1Br | {
"ESOL (logS)": -4.4324136,
"LogP": 2.5636,
"Molecular Weight": 284.08799999999997,
"QED": 0.8900213085974248
} | C10H7BrFN3O | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cc[nH]n1', '[16*]c1c(F)cccc1Br'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc[nH]n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1c(F)cccc1Br', ['6', '16']]] |
Cc1cc(NC(=O)CCc2ccc(-c3ccccc3)o2)no1 | {
"ESOL (logS)": -7.450242800000002,
"LogP": 3.814320000000002,
"Molecular Weight": 296.3260000000001,
"QED": 0.7769139002065887
} | C17H16N2O3 | ['[14*]c1cc(C)on1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[14*]c1ccc([14*])o1', '[16*]c1ccccc1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']], ['[1*]C(=O)CC[8*]', '[14*]c1ccc([14*])o1', ['8', '14']], ['[14*]c1ccc([14*])o1', '[16*]c1ccccc1', ['14', '16']]] |
O=C(N/N=C/c1ccccc1Br)C1CC1 | {
"ESOL (logS)": -4.972977200000001,
"LogP": 2.3092000000000006,
"Molecular Weight": 267.126,
"QED": 0.6622837647121567
} | C11H11BrN2O | ['[6*]C(=O)N/N=C/c1ccccc1Br', '[15*]C1CC1'] | [['[6*]C(=O)N/N=C/c1ccccc1Br', '[15*]C1CC1', ['6', '15']]] |
COC(=O)CC(NC1CCCC1)C(=O)c1ccc(F)cc1 | {
"ESOL (logS)": -7.326244599999999,
"LogP": 2.4722999999999997,
"Molecular Weight": 293.33799999999997,
"QED": 0.6464532343621547
} | C16H20FNO3 | ['[3*]OC', '[1*]C(=O)CC([4*])C([6*])=O', '[5*]N[5*]', '[15*]C1CCCC1', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)CC([4*])C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)CC([4*])C([6*])=O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C(=O)CC([4*])C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']]] |
COC(=O)c1c(Cl)cccc1NC(=O)c1ccccc1C | {
"ESOL (logS)": -6.002230600000001,
"LogP": 3.6873200000000015,
"Molecular Weight": 303.74500000000006,
"QED": 0.8798871748877178
} | C16H14ClNO3 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1cccc(Cl)c1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(Cl)c1[16*]', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1C', ['6', '16']]] |
COCCNC(=O)C(NC(=O)c1ccc(C)cc1)C(C)C | {
"ESOL (logS)": -7.455322399999999,
"LogP": 1.5120199999999997,
"Molecular Weight": 292.379,
"QED": 0.7486480776515021
} | C16H24N2O3 | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(C)cc1'] | [['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']]] |
Cc1ncc(CNC(=O)N(C)Cc2ccccc2)s1 | {
"ESOL (logS)": -6.003003000000001,
"LogP": 2.793120000000001,
"Molecular Weight": 275.377,
"QED": 0.9322428963474396
} | C14H17N3OS | ['[14*]c1cnc(C)s1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[14*]c1cnc(C)s1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
NC(=O)c1csc(C(=O)Nc2cccc(OC(F)F)c2)c1 | {
"ESOL (logS)": -6.7816824,
"LogP": 2.7007000000000003,
"Molecular Weight": 312.297,
"QED": 0.8903420595023972
} | C13H10F2N2O3S | ['[6*]C(N)=O', '[14*]c1cc([16*])cs1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[3*]OC(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)F', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])cs1', ['6', '14']], ['[6*]C(N)=O', '[14*]c1cc([16*])cs1', ['6', '16']]] |
CCc1cc(C(=O)Nc2c[nH]c3ccccc23)on1 | {
"ESOL (logS)": -5.1841954,
"LogP": 2.970600000000001,
"Molecular Weight": 255.27700000000002,
"QED": 0.7553979832666586
} | C14H13N3O2 | ['[8*]CC', '[14*]c1cc([14*])on1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1c[nH]c2ccccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c[nH]c2ccccc12', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[8*]CC', '[14*]c1cc([14*])on1', ['8', '14']]] |
Cc1onc(-c2ccncc2)c1C(=O)NCCc1ccccc1 | {
"ESOL (logS)": -7.016626200000002,
"LogP": 3.017520000000002,
"Molecular Weight": 307.353,
"QED": 0.7864787023692971
} | C18H17N3O2 | ['[14*]c1noc(C)c1[16*]', '[16*]c1ccncc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1noc(C)c1[16*]', ['6', '16']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1noc(C)c1[16*]', '[16*]c1ccncc1', ['14', '16']]] |
CCn1nccc1NC(=O)c1cc(S(C)(=O)=O)ccc1Cl | {
"ESOL (logS)": -5.8300026,
"LogP": 2.2122,
"Molecular Weight": 327.793,
"QED": 0.9331366186584577
} | C13H14ClN3O3S | ['[8*]CC', '[9*]n1nccc1[14*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(S(C)(=O)=O)ccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cc(S(C)(=O)=O)ccc1Cl', ['6', '16']], ['[8*]CC', '[9*]n1nccc1[14*]', ['8', '9']]] |
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