smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
O=C(O)c1cccc(-c2cccc(-c3ccccc3)c2)c1 | {
"ESOL (logS)": -6.601621800000002,
"LogP": 4.718800000000003,
"Molecular Weight": 274.319,
"QED": 0.7500294364801554
} | C19H14O2 | ['[6*]C(=O)O', '[16*]c1cccc([16*])c1', '[16*]c1cccc([16*])c1', '[16*]c1ccccc1'] | [['[6*]C(=O)O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[16*]c1cccc([16*])c1', '[16*]c1cccc([16*])c1', ['16', '16']], ['[16*]c1cccc([16*])c1', '[16*]c1ccccc1', ['16', '16']]] |
CC(C)CC(=O)Nc1ccc(-c2ccc(CO)o2)cc1 | {
"ESOL (logS)": -7.061463400000001,
"LogP": 3.4235000000000015,
"Molecular Weight": 273.332,
"QED": 0.8769804249154207
} | C16H19NO3 | ['[1*]C(=O)CC(C)C', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[14*]c1ccc([14*])o1', '[8*]CO'] | [['[1*]C(=O)CC(C)C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]CO', '[14*]c1ccc([14*])o1', ['8', '14']], ['[14*]c1ccc([14*])o1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
COC(=O)c1cc(COC(=O)c2cccnc2SC)oc1C | {
"ESOL (logS)": -6.864962400000001,
"LogP": 2.8485200000000015,
"Molecular Weight": 321.3540000000001,
"QED": 0.6185934038192966
} | C15H15NO5S | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1cc([16*])c(C)o1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1ncccc1[16*]', '[11*]SC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c(C)o1', ['6', '16']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[14*]c1cc([16*])c(C)o1', ['8', '14']], ['[11*]SC', '[14*]c1ncccc1[1... |
CC(C)n1ccc(-c2ccc([C@H](C)N3CC[C@](CC(C)(C)O)(c4ccccc4)OC3=O)cc2)cc1=O | {
"ESOL (logS)": -11.468773600000006,
"LogP": 6.056000000000008,
"Molecular Weight": 488.62800000000016,
"QED": 0.4390476376670144
} | C30H36N2O4 | ['[8*]C(C)C', '[9*]n1ccc([16*])cc1=O', '[16*]c1ccc([16*])cc1', '[8*]C([8*])C', '[10*]N1CCC([13*])([13*])OC1=O', '[8*]CC(C)(C)O', '[16*]c1ccccc1'] | [['[8*]C(C)C', '[9*]n1ccc([16*])cc1=O', ['8', '9']], ['[8*]C([8*])C', '[10*]N1CCC([13*])([13*])OC1=O', ['8', '10']], ['[8*]CC(C)(C)O', '[10*]N1CCC([13*])([13*])OC1=O', ['8', '13']], ['[8*]C([8*])C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[10*]N1CCC([13*])([13*])OC1=O', '[16*]c1ccccc1', ['13', '16']], ['[9*]n1ccc([16*]... |
CCOc1ccc(N2Cc3nc(N4CCCC4)ncc3C2=O)cc1 | {
"ESOL (logS)": -6.141797800000001,
"LogP": 2.6359000000000012,
"Molecular Weight": 324.384,
"QED": 0.8651435748033496
} | C18H20N4O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[10*]N1Cc2nc([14*])ncc2C1=O', '[5*]N1CCCC1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCCC1', '[10*]N1Cc2nc([14*])ncc2C1=O', ['5', '14']], ['[10*]N1Cc2nc([14*])ncc2C1=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
O=C(c1ccnc(OC2CCC2)c1)N1CCc2cc(F)ccc2C1 | {
"ESOL (logS)": -5.9963152000000015,
"LogP": 3.350500000000002,
"Molecular Weight": 326.37100000000004,
"QED": 0.8685334450921437
} | C19H19FN2O2 | ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', '[3*]O[3*]', '[15*]C1CCC1', '[5*]N1CCc2cc(F)ccc2C1'] | [['[1*]C([6*])=O', '[5*]N1CCc2cc(F)ccc2C1', ['1', '5']], ['[3*]O[3*]', '[14*]c1cc([16*])ccn1', ['3', '14']], ['[3*]O[3*]', '[15*]C1CCC1', ['3', '15']], ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', ['6', '16']]] |
COc1ccccc1N1CCN(CC(O)c2ccccc2)CC1 | {
"ESOL (logS)": -6.753964600000001,
"LogP": 2.5508000000000006,
"Molecular Weight": 312.41300000000007,
"QED": 0.9203009553132725
} | C19H24N2O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N1CCN([5*])CC1', '[4*]CC([8*])O', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC([8*])O', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]CC([8*])O', '[16*]c1ccccc1', ['8', '16']]] |
O=C([O-])Cc1ccc(NC(=O)Nc2ccc(Br)cc2)cc1 | {
"ESOL (logS)": -6.1315562,
"LogP": 2.3854999999999995,
"Molecular Weight": 348.17600000000004,
"QED": 0.8902499411911933
} | C15H12BrN2O3- | ['[8*]CC(=O)[O-]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(Br)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(Br)cc1', ['5', '16']], ['[8*]CC(=O)[O-]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
C[C@H](OC(=O)c1ccccc1Oc1cccnc1)[C@@H]1CCOC1 | {
"ESOL (logS)": -7.329879600000002,
"LogP": 3.455700000000002,
"Molecular Weight": 313.3530000000001,
"QED": 0.7912738042869553
} | C18H19NO4 | ['[4*][C@H]([8*])C', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[16*]c1cccnc1', '[15*][C@@H]1CCOC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*][C@H]([8*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccnc1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*][C@H]([8*])C', '[15*][C@@H]1CCOC1', ['8', '15']]] |
CCOC(=O)Cn1c(C(=O)OCC)cc2oc(C)cc21 | {
"ESOL (logS)": -6.313598000000001,
"LogP": 2.2825200000000008,
"Molecular Weight": 279.292,
"QED": 0.7851632130852844
} | C14H17NO5 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[9*]n1c([14*])cc2oc(C)cc21', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC'] | [['[1*]C(=O)C[8*]', '[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*]CC', ['3', '4']], ['[1*]C([6*])=O', '[9*]n1c([14*])cc2oc(C)cc21', ['6', '14']], ['[1*]C(=O)C[8*]', '[9*]n1c([14*])cc2oc(C)cc21', ['8', '9']]] |
NCc1cc2cc(S(N)(=O)=O)sc2s1 | {
"ESOL (logS)": -3.0712018,
"LogP": 1.0689000000000004,
"Molecular Weight": 248.35399999999998,
"QED": 0.8331096398626755
} | C7H8N2O2S3 | ['[8*]CN', '[14*]c1cc2cc(S(N)(=O)=O)sc2s1'] | [['[8*]CN', '[14*]c1cc2cc(S(N)(=O)=O)sc2s1', ['8', '14']]] |
NC(=O)C(CNS(=O)(=O)c1ccccc1)Cc1ccc(F)cc1 | {
"ESOL (logS)": -7.6879716,
"LogP": 1.4482000000000002,
"Molecular Weight": 336.38800000000003,
"QED": 0.8017926714534002
} | C16H17FN2O3S | ['[4*]CC(C[8*])C(N)=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1', '[16*]c1ccc(F)cc1'] | [['[4*]CC(C[8*])C(N)=O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[4*]CC(C[8*])C(N)=O', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CS(=O)(=O)c1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(C3CCOCC3)c12 | {
"ESOL (logS)": -7.423451800000002,
"LogP": 2.712900000000001,
"Molecular Weight": 446.50400000000036,
"QED": 0.6439115091091755
} | C21H23FN4O4S | ['[14*]c1ncc([16*])c2c(S(C)(=O)=O)ncn12', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1c(F)ccc2c1CCO2', '[15*]C1CCOCC1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc([16*])c2c(S(C)(=O)=O)ncn12', ['5', '14']], ['[4*]C[8*]', '[16*]c1c(F)ccc2c1CCO2', ['8', '16']], ['[15*]C1CCOCC1', '[14*]c1ncc([16*])c2c(S(C)(=O)=O)ncn12', ['15', '16']]] |
CCOc1ccc(S(=O)(=O)NCC(O)c2ccsc2)cc1F | {
"ESOL (logS)": -8.1471994,
"LogP": 2.2978000000000005,
"Molecular Weight": 345.41700000000003,
"QED": 0.8073075083196757
} | C14H16FNO4S2 | ['[4*]CC', '[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])c(F)c1', '[5*]N[5*]', '[4*]CC([8*])O', '[16*]c1ccsc1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])c(F)c1', ['3', '16']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c(F)c1', ['5', '12']], ['[4*]CC([8*])O', '[16*]c1ccsc1', ['8', '16']]] |
O=C(Nc1nnc(-c2ccc3c(c2)OCCO3)o1)c1cccs1 | {
"ESOL (logS)": -5.351497400000001,
"LogP": 2.821600000000001,
"Molecular Weight": 329.337,
"QED": 0.7949504289714998
} | C15H11N3O4S | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nnc([14*])o1', '[16*]c1ccc2c(c1)OCCO2', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1ccc2c(c1)OCCO2', ['14', '16']]] |
O=C(NC1CCCN(c2ncccn2)C1)c1cccc(-n2cnnc2)c1 | {
"ESOL (logS)": -5.3556106,
"LogP": 1.4560999999999995,
"Molecular Weight": 349.3980000000001,
"QED": 0.7669614561245356
} | C18H19N7O | ['[1*]C([6*])=O', '[5*]N[5*]', '[5*]N1CCCC([15*])C1', '[14*]c1ncccn1', '[16*]c1cccc([16*])c1', '[9*]n1cnnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCCC([15*])C1', '[14*]c1ncccn1', ['5', '14']], ['[5*]N[5*]', '[5*]N1CCCC([15*])C1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[9*]n1cnnc1', '[16*]c1cccc([16*])c1', ['9', '16']]] |
N#CCn1c(-c2ccc(F)cc2)ccc(C#N)c1=O | {
"ESOL (logS)": -3.9173489999999993,
"LogP": 2.04966,
"Molecular Weight": 253.23599999999996,
"QED": 0.8219400139896861
} | C14H8FN3O | ['[8*]CC#N', '[9*]n1c([14*])ccc(C#N)c1=O', '[16*]c1ccc(F)cc1'] | [['[8*]CC#N', '[9*]n1c([14*])ccc(C#N)c1=O', ['8', '9']], ['[9*]n1c([14*])ccc(C#N)c1=O', '[16*]c1ccc(F)cc1', ['14', '16']]] |
CC1CCN(C(=O)CNC(=O)c2ccc(-c3ccccc3)cc2)CC1 | {
"ESOL (logS)": -6.793294000000001,
"LogP": 3.3419000000000016,
"Molecular Weight": 336.4350000000001,
"QED": 0.9307788464649678
} | C21H24N2O2 | ['[5*]N1CCC(C)CC1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCC(C)CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', ['16', '16']]] |
O=C(Cn1cnc2ccccc21)N1CCN(C[C@H](O)C2CC2)CC1 | {
"ESOL (logS)": -5.779561200000001,
"LogP": 0.9513999999999998,
"Molecular Weight": 328.4160000000001,
"QED": 0.8877216038905239
} | C18H24N4O2 | ['[1*]C(=O)C[8*]', '[9*]n1cnc2ccccc21', '[5*]N1CCN([5*])CC1', '[4*]C[C@@H]([8*])O', '[15*]C1CC1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[C@@H]([8*])O', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2ccccc21', ['8', '9']], ['[4*]C[C@@H]([8*])O', '[15*]C1CC1', ['8', '15']]] |
COc1cc([C@@H]2Oc3c(OC)cc(/C=C/C(=O)NCc4ccc(C)cc4)cc3[C@H]2C(=O)NCc2ccc(C)cc2)ccc1O | {
"ESOL (logS)": -14.031100600000006,
"LogP": 5.889540000000006,
"Molecular Weight": 592.6920000000003,
"QED": 0.19845728373066102
} | C36H36N2O6 | ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', '[1*]C(=O)[C@@H]1c2cc(C=[7*])cc([16*])c2O[C@H]1[13*]', '[3*]OC', '[1*]C(=O)C=[7*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(C)cc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(C)cc1'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]1c2cc(C=[7*])cc([16*])c2O[C@H]1[13*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[3*]OC', '[1*]C(=O)[C@@H]1c2cc(C=[7*])cc([16*])c2O[C@H]1[13*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]... |
COc1cc(C)nc(N(C)S(=O)(=O)c2ccc(C)cc2)n1 | {
"ESOL (logS)": -5.5898232000000005,
"LogP": 1.92714,
"Molecular Weight": 307.37500000000006,
"QED": 0.8627067148475697
} | C14H17N3O3S | ['[3*]OC', '[14*]c1cc(C)nc([14*])n1', '[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc(C)cc1'] | [['[3*]OC', '[14*]c1cc(C)nc([14*])n1', ['3', '14']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[5*]N([5*])C', '[14*]c1cc(C)nc([14*])n1', ['5', '14']]] |
COCC(O)CN(C)C(=O)CCc1nc(C)no1 | {
"ESOL (logS)": -6.012279599999999,
"LogP": -0.22367999999999966,
"Molecular Weight": 257.28999999999996,
"QED": 0.7259188627778052
} | C11H19N3O4 | ['[3*]OC', '[4*]CC(O)C[4*]', '[5*]N([5*])C', '[1*]C(=O)CC[8*]', '[14*]c1nc(C)no1'] | [['[1*]C(=O)CC[8*]', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[4*]CC(O)C[4*]', ['3', '4']], ['[4*]CC(O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)CC[8*]', '[14*]c1nc(C)no1', ['8', '14']]] |
Cc1cc(Oc2ncnc(NC(C)C)c2N)ccc1Cl | {
"ESOL (logS)": -6.4421026,
"LogP": 3.6332200000000014,
"Molecular Weight": 292.77,
"QED": 0.8999305946997553
} | C14H17ClN4O | ['[16*]c1ccc(Cl)c(C)c1', '[3*]O[3*]', '[14*]c1ncnc([14*])c1N', '[5*]N[5*]', '[4*]C(C)C'] | [['[3*]O[3*]', '[14*]c1ncnc([14*])c1N', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc(Cl)c(C)c1', ['3', '16']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc([14*])c1N', ['5', '14']]] |
Cc1cccc2cc(Cn3nc(Br)c4c(N)ncnc43)n(-c3ccccc3F)c(=O)c12 | {
"ESOL (logS)": -7.005420200000002,
"LogP": 3.9709200000000013,
"Molecular Weight": 479.3130000000002,
"QED": 0.4230424363005763
} | C22H16BrFN6O | ['[9*]n1c([14*])cc2cccc(C)c2c1=O', '[8*]C[8*]', '[9*]n1nc(Br)c2c(N)ncnc21', '[16*]c1ccccc1F'] | [['[8*]C[8*]', '[9*]n1nc(Br)c2c(N)ncnc21', ['8', '9']], ['[8*]C[8*]', '[9*]n1c([14*])cc2cccc(C)c2c1=O', ['8', '14']], ['[9*]n1c([14*])cc2cccc(C)c2c1=O', '[16*]c1ccccc1F', ['9', '16']]] |
CC(O)c1c(-c2cccs2)nc2c(F)cccn12 | {
"ESOL (logS)": -4.6670918000000015,
"LogP": 3.255200000000002,
"Molecular Weight": 262.30899999999997,
"QED": 0.7694017984045407
} | C13H11FN2OS | ['[8*]C(C)O', '[14*]c1nc2c(F)cccn2c1[14*]', '[14*]c1cccs1'] | [['[8*]C(C)O', '[14*]c1nc2c(F)cccn2c1[14*]', ['8', '14']], ['[14*]c1nc2c(F)cccn2c1[14*]', '[14*]c1cccs1', ['14', '14']]] |
Cc1ccccc1N(CC(=O)N/N=C/c1ccc(F)cc1)C(=O)c1ccccc1 | {
"ESOL (logS)": -8.907134600000001,
"LogP": 3.9312200000000024,
"Molecular Weight": 389.4300000000001,
"QED": 0.5128946221364592
} | C23H20FN3O2 | ['[16*]c1ccccc1C', '[5*]N([5*])[5*]', '[4*]CC(=O)N/N=C/c1ccc(F)cc1', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC(=O)N/N=C/c1ccc(F)cc1', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
CCOCC1c2c(cnn2CC)CCN1C(=O)Cc1ccccn1 | {
"ESOL (logS)": -7.248069199999999,
"LogP": 2.003,
"Molecular Weight": 328.41599999999994,
"QED": 0.8136690574016238
} | C18H24N4O2 | ['[4*]CC', '[3*]O[3*]', '[4*]CC1c2c(cnn2[9*])CCN1[5*]', '[8*]CC', '[1*]C(=O)C[8*]', '[14*]c1ccccn1'] | [['[1*]C(=O)C[8*]', '[4*]CC1c2c(cnn2[9*])CCN1[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC1c2c(cnn2[9*])CCN1[5*]', ['3', '4']], ['[8*]CC', '[4*]CC1c2c(cnn2[9*])CCN1[5*]', ['8', '9']], ['[1*]C(=O)C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
O=C(CCCC(=O)N1CCc2ccccc21)c1ccc(F)cc1 | {
"ESOL (logS)": -7.712247200000003,
"LogP": 3.7680000000000033,
"Molecular Weight": 311.35600000000005,
"QED": 0.7883294368669747
} | C19H18FNO2 | ['[1*]C(=O)CCCC([6*])=O', '[5*]N1CCc2ccccc21', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)CCCC([6*])=O', '[5*]N1CCc2ccccc21', ['1', '5']], ['[1*]C(=O)CCCC([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']]] |
COc1cc2c(cc1OC)C1Cc3ccc(OC)c(OC)c3C[N+]1(Cc1ccccc1)CCC2.[Br-] | {
"ESOL (logS)": -8.933015600000001,
"LogP": 2.4856000000000007,
"Molecular Weight": 540.4980000000003,
"QED": 0.45080910126638324
} | C29H34BrNO4 | ['[3*]OC', '[5*][N+]12CCCc3cc([16*])c([16*])cc3C1Cc1ccc([16*])c([16*])c1C2', '[3*]OC', '[3*]OC', '[3*]OC', '[4*]C[8*]', '[16*]c1ccccc1', '[Br-]'] | [['[3*]OC', '[5*][N+]12CCCc3cc([16*])c([16*])cc3C1Cc1ccc([16*])c([16*])c1C2', ['3', '16']], ['[3*]OC', '[5*][N+]12CCCc3cc([16*])c([16*])cc3C1Cc1ccc([16*])c([16*])c1C2', ['3', '16']], ['[3*]OC', '[5*][N+]12CCCc3cc([16*])c([16*])cc3C1Cc1ccc([16*])c([16*])c1C2', ['3', '16']], ['[3*]OC', '[5*][N+]12CCCc3cc([16*])c([16*])cc... |
COC(=O)C(NC(=O)C1CCOc2ccccc21)C(C)C | {
"ESOL (logS)": -5.4522464,
"LogP": 1.8664999999999992,
"Molecular Weight": 291.34700000000004,
"QED": 0.8601110041527077
} | C16H21NO4 | ['[3*]OC', '[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)C1CCOc2ccccc21'] | [['[1*]C(=O)C([4*])C(C)C', '[3*]OC', ['1', '3']], ['[1*]C(=O)C1CCOc2ccccc21', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['4', '5']]] |
CCC(=O)c1ccc(OCC(O)CN2CCc3ccccc3C2)cc1.Cl | {
"ESOL (logS)": -9.224988200000002,
"LogP": 3.4991000000000025,
"Molecular Weight": 375.896,
"QED": 0.7523519563615515
} | C21H26ClNO3 | ['[6*]C(=O)CC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC(O)C[4*]', '[5*]N1CCc2ccccc2C1', 'Cl'] | [['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC(O)C[4*]', '[5*]N1CCc2ccccc2C1', ['4', '5']], ['[6*]C(=O)CC', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
COC(=O)c1nn(C)c(C)c1NC(=O)C1CCCN(C(C)=O)C1 | {
"ESOL (logS)": -4.0452986,
"LogP": 0.7121199999999994,
"Molecular Weight": 322.36500000000007,
"QED": 0.8273847844317948
} | C15H22N4O4 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1nn(C)c(C)c1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[1*]C(C)=O'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[5*]N[5*]', '[14*]c1nn(C)c(C)c1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nn(C)c(C)c1[16*]', ['6', '14']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']]] |
NC(=O)C1Cc2ccccc2N1S(=O)(=O)c1cccc(F)c1 | {
"ESOL (logS)": -4.683669,
"LogP": 1.4309999999999996,
"Molecular Weight": 320.345,
"QED": 0.9287897230279493
} | C15H13FN2O3S | ['[6*]C(N)=O', '[5*]N1c2ccccc2CC1[13*]', '[12*]S(=O)(=O)c1cccc(F)c1'] | [['[5*]N1c2ccccc2CC1[13*]', '[12*]S(=O)(=O)c1cccc(F)c1', ['5', '12']], ['[6*]C(N)=O', '[5*]N1c2ccccc2CC1[13*]', ['6', '13']]] |
COc1ccc2c(c1)C(C(=O)NCCCN1CCN(C)CC1)CC(=O)N2 | {
"ESOL (logS)": -6.6039006,
"LogP": 0.8747000000000007,
"Molecular Weight": 360.4580000000001,
"QED": 0.736851300934542
} | C19H28N4O3 | ['[3*]OC', '[1*]C(=O)C1CC(=O)Nc2ccc([16*])cc21', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCN(C)CC1'] | [['[1*]C(=O)C1CC(=O)Nc2ccc([16*])cc21', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)C1CC(=O)Nc2ccc([16*])cc21', ['3', '16']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCN(C)CC1', ['4', '5']]] |
CCCNCCCCCCCCc1ccc(CCCCNCCC)s1 | {
"ESOL (logS)": -18.853738800000002,
"LogP": 5.953100000000006,
"Molecular Weight": 366.6590000000001,
"QED": 0.31351755547317955
} | C22H42N2S | ['[4*]CCC', '[5*]N[5*]', '[4*]CCCCCCCC[8*]', '[14*]c1ccc([14*])s1', '[4*]CCCC[8*]', '[5*]N[5*]', '[4*]CCC'] | [['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[4*]CCCCCCCC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[4*]CCCCCCCC[8*]', '[14*]c1ccc([14*])s1', ['8', '14']], ['[4*]CCCC[8*]', '[14*]c1ccc([14*])s1', ['8', '14']]] |
CCOC(=O)Cn1c(CNC(=O)C2CCCO2)nc2ccccc21 | {
"ESOL (logS)": -6.751104399999999,
"LogP": 1.3945999999999996,
"Molecular Weight": 331.372,
"QED": 0.8090951906280714
} | C17H21N3O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[9*]n1c([14*])nc2ccccc21', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1CCCO1'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*]C1CCCO1', ['6', '13']], ['[1*]C(=O)C[8*]', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[4*]C[8*]', '[9*]n1c([14*])nc2ccccc21', ['8... |
CN(CCCN(C)Cc1ccc(C(=O)O)cc1[N+](=O)[O-])CC(=O)Nc1ccc(Oc2ccccc2)cc1 | {
"ESOL (logS)": -14.827616800000003,
"LogP": 4.477700000000003,
"Molecular Weight": 506.55900000000025,
"QED": 0.25682061759709957
} | C27H30N4O6 | ['[5*]N([5*])C', '[4*]CCC[4*]', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', '[6*]C(=O)O', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CCC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5'... |
COC(=O)N[C@H](C(=O)N[C@H](c1ccc([C@@H](CO)N(C(C)C)S(=O)(=O)c2ccc3cn[nH]c3c2)s1)C(F)(F)F)C(c1ccccc1)c1ccccc1 | {
"ESOL (logS)": -17.080788000000005,
"LogP": 6.033400000000006,
"Molecular Weight": 743.8300000000003,
"QED": 0.1148716444428259
} | C35H36F3N5O6S2 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C([8*])[8*]', '[5*]N[5*]', '[4*][C@H]([8*])C(F)(F)F', '[14*]c1ccc([14*])s1', '[4*][C@@H]([8*])CO', '[5*]N([5*])[5*]', '[4*]C(C)C', '[12*]S(=O)(=O)c1ccc2cn[nH]c2c1', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C([8*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*][C@H]([8*])C(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H]([8*])CO', '[5*]N([5*])[5*]', ['4', '5']],... |
COc1cc(N)ccc1NC(=O)COCc1ccccc1 | {
"ESOL (logS)": -7.1918532,
"LogP": 2.4327000000000005,
"Molecular Weight": 286.33099999999996,
"QED": 0.7998634481882445
} | C16H18N2O3 | ['[3*]OC', '[16*]c1ccc(N)cc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc(N)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(N)cc1[16*]', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(O)c1ccc(S(=O)(=O)N(Cc2ccc3ccoc3c2)c2ncc(C(F)(F)F)cc2Cl)cc1 | {
"ESOL (logS)": -10.575468400000002,
"LogP": 5.593700000000003,
"Molecular Weight": 510.87700000000007,
"QED": 0.36251833226339364
} | C22H14ClF3N2O5S | ['[6*]C(=O)O', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc2ccoc2c1', '[14*]c1ncc([16*])cc1Cl', '[8*]C(F)(F)F'] | [['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N([5*])[5*]', '[14*]c1ncc([16*])cc1Cl', ['5', '14']], ['[6*]C(=O)O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc2ccoc2c1', ['8', '16']], ['[8*]C(F)(F)F', '[14*]c1ncc([16*]... |
CCCc1nc(C)c(C(=O)N2CCOc3ccccc32)s1 | {
"ESOL (logS)": -5.840102400000001,
"LogP": 3.443220000000002,
"Molecular Weight": 302.399,
"QED": 0.8719241267165407
} | C16H18N2O2S | ['[8*]CCC', '[14*]c1nc(C)c([14*])s1', '[1*]C([6*])=O', '[5*]N1CCOc2ccccc21'] | [['[1*]C([6*])=O', '[5*]N1CCOc2ccccc21', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1nc(C)c([14*])s1', ['6', '14']], ['[8*]CCC', '[14*]c1nc(C)c([14*])s1', ['8', '14']]] |
Cc1ccc(CN(C(=O)c2sc(C)nc2C)C2CC2)cc1 | {
"ESOL (logS)": -6.904738200000002,
"LogP": 3.873160000000003,
"Molecular Weight": 300.4270000000001,
"QED": 0.858409328658074
} | C17H20N2OS | ['[16*]c1ccc(C)cc1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[14*]c1sc(C)nc1C', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1sc(C)nc1C', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
O=S1(=O)Nc2c(ccc3cccnc23)C(c2ccc(F)cc2)N1 | {
"ESOL (logS)": -4.0076232,
"LogP": 2.7232000000000003,
"Molecular Weight": 329.356,
"QED": 0.7209885889143745
} | C16H12FN3O2S | ['O=S1(=O)Nc2c(ccc3cccnc23)C(c2ccc(F)cc2)N1'] | [] |
COc1cc(N/C=C/C(=O)c2ccc(C)c(C)c2)cc(OC)c1 | {
"ESOL (logS)": -8.481920400000002,
"LogP": 4.129140000000003,
"Molecular Weight": 311.38100000000003,
"QED": 0.6434890889972092
} | C19H21NO3 | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[5*]N/C=C/C([6*])=O', '[16*]c1ccc(C)c(C)c1', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[5*]N/C=C/C([6*])=O', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']], ['[5*]N/C=C/C([6*])=O', '[16*]c1ccc(C)c(C)c1', ['6', '16']]] |
Cc1cc(CN2CCCCC2c2ncc[nH]2)ccc1-n1cncn1 | {
"ESOL (logS)": -6.309371800000001,
"LogP": 3.026020000000001,
"Molecular Weight": 322.41600000000005,
"QED": 0.8018064999519661
} | C18H22N6 | ['[16*]c1ccc([16*])c(C)c1', '[4*]C[8*]', '[5*]N1CCCCC1[13*]', '[14*]c1ncc[nH]1', '[9*]n1cncn1'] | [['[4*]C[8*]', '[5*]N1CCCCC1[13*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])c(C)c1', ['8', '16']], ['[9*]n1cncn1', '[16*]c1ccc([16*])c(C)c1', ['9', '16']], ['[5*]N1CCCCC1[13*]', '[14*]c1ncc[nH]1', ['13', '14']]] |
CC(=O)OC/C(=C\C(=O)O)OC1OC(COS(=O)(=O)O)C(OC2OC(C(=O)O)C(OC3OC(COS(=O)(=O)O)C(OC4OC(C(=O)O)C(OC5OC(CS(=O)(=O)O)C(O)C(OC(C)=O)C5NS(=O)(=O)O)C(OC(C)=O)C4OS(=O)(=O)O)C(OC(C)=O)C3NS(=O)(=O)O)C(OC(C)=O)C2OS(=O)(=O)O)C(OC(C)=O)C1NS(=O)(=O)O | {
"ESOL (logS)": -28.400043400000005,
"LogP": -10.925900000000002,
"Molecular Weight": 1830.5420000000008,
"QED": 0.00897274253603836
} | C46H67N3O57S8 | ['[1*]C(C)=O', '[3*]O[3*]', '[3*]OC(=[7*])C[4*]', '[7*]=CC(=O)O', '[13*]C1OC([13*])C([15*])C([15*])C1[15*]', '[4*]C[8*]', '[3*]OS(=O)(=O)O', '[3*]O[3*]', '[13*]C1OC([13*])C([15*])C([15*])C1[15*]', '[6*]C(=O)O', '[3*]O[3*]', '[13*]C1OC([13*])C([15*])C([15*])C1[15*]', '[4*]C[8*]', '[3*]OS(=O)(=O)O', '[3*]O[3*]', '[13*]C1... | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[3*]OC(=[7*])C[4*]', ['3', '4']], ['[3*]OS(=O)(=O)O', '[4*... |
CO[C@@H]1C(=O)CC[C@]2(O)CO[C@@H](CC=C(C)C)[C@](C)(O)[C@@]12O | {
"ESOL (logS)": -3.6246815999999997,
"LogP": 0.3325999999999996,
"Molecular Weight": 314.37800000000004,
"QED": 0.6498853892718691
} | C16H26O6 | ['[3*]OC', '[13*][C@@H]1OC[C@@]2(O)CCC(=O)[C@@H]([15*])[C@]2(O)[C@@]1(C)O', '[7*]=CC[8*]', '[7*]=C(C)C'] | [['[3*]OC', '[13*][C@@H]1OC[C@@]2(O)CCC(=O)[C@@H]([15*])[C@]2(O)[C@@]1(C)O', ['3', '15']], ['[7*]=CC[8*]', '[7*]=C(C)C', ['7', '7']], ['[7*]=CC[8*]', '[13*][C@@H]1OC[C@@]2(O)CCC(=O)[C@@H]([15*])[C@]2(O)[C@@]1(C)O', ['8', '13']]] |
CCNC(=O)c1ccc(Cl)c(NC(=O)c2cccs2)c1 | {
"ESOL (logS)": -6.528703,
"LogP": 3.403500000000001,
"Molecular Weight": 308.78999999999996,
"QED": 0.9091426441770346
} | C14H13ClN2O2S | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)c([16*])c1', ['6', '16']]] |
O=C(NC1CCN(C(c2ccc(Cl)cc2)c2cncnc2)CC1)C1CC1 | {
"ESOL (logS)": -7.531780800000002,
"LogP": 3.210000000000001,
"Molecular Weight": 370.88400000000024,
"QED": 0.8775481535603328
} | C20H23ClN4O | ['[1*]C([6*])=O', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[4*]C([8*])[8*]', '[16*]c1ccc(Cl)cc1', '[16*]c1cncnc1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[4*]C([8*])[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]c1cncnc1', ['8', '16']]] |
CS(=O)(=O)N[C@@H]1CCN(Cc2nccs2)[C@H]1Cc1ccncc1 | {
"ESOL (logS)": -6.805334,
"LogP": 1.2728999999999993,
"Molecular Weight": 352.48500000000007,
"QED": 0.8473907895930555
} | C15H20N4O2S2 | ['[12*]S(C)(=O)=O', '[5*]N[5*]', '[5*]N1CC[C@@H]([15*])[C@@H]1[13*]', '[4*]C[8*]', '[14*]c1nccs1', '[8*]C[8*]', '[16*]c1ccncc1'] | [['[4*]C[8*]', '[5*]N1CC[C@@H]([15*])[C@@H]1[13*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[5*]N1CC[C@@H]([15*])[C@@H]1[13*]', ['5', '15']], ['[8*]C[8*]', '[5*]N1CC[C@@H]([15*])[C@@H]1[13*]', ['8', '13']], ['[4*]C[8*]', '[14*]c1nccs1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccncc1', ['8... |
C[NH2+][C@@H](C[C@@H](C)CC(C)(C)C)c1ccc(F)c(C)c1 | {
"ESOL (logS)": -7.539245400000002,
"LogP": 3.830820000000003,
"Molecular Weight": 266.424,
"QED": 0.8338728092938069
} | C17H29FN+ | ['[5*][NH2+]C', '[4*][C@H]([8*])C[C@@H](C)CC(C)(C)C', '[16*]c1ccc(F)c(C)c1'] | [['[4*][C@H]([8*])C[C@@H](C)CC(C)(C)C', '[5*][NH2+]C', ['4', '5']], ['[4*][C@H]([8*])C[C@@H](C)CC(C)(C)C', '[16*]c1ccc(F)c(C)c1', ['8', '16']]] |
[2H]C([2H])=C1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C | {
"ESOL (logS)": -4.411390662047203,
"LogP": 4.8045000000000035,
"Molecular Weight": 270.412203556,
"QED": 0.6710521895646618
} | C19H24O | ['[2H]C([2H])=C1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C'] | [] |
CCN(CC)C(=O)[C@H]1C[C@]12C(=O)Nc1ccc(Br)cc12 | {
"ESOL (logS)": -5.5449444,
"LogP": 2.5273000000000003,
"Molecular Weight": 337.21700000000004,
"QED": 0.9214872297792654
} | C15H17BrN2O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C([6*])=O', '[15*][C@H]1C[C@]12C(=O)Nc1ccc(Br)cc12'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*][C@H]1C[C@]12C(=O)Nc1ccc(Br)cc12', ['6', '15']]] |
COCCC1(C(=O)N2CCN(Cc3noc(C4CC4)n3)CC2)CCC1 | {
"ESOL (logS)": -7.9171114000000005,
"LogP": 1.7979999999999992,
"Molecular Weight": 348.44700000000023,
"QED": 0.7481379012327707
} | C18H28N4O3 | ['[3*]OC', '[4*]CC[8*]', '[15*]C1([15*])CCC1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1([15*])CCC1', ['6', '15']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]CC[8*]', '[15*]C1([15*])CCC1', ['8', '15']], ['[14*]c1noc([14*])n1',... |
O=C(C[n+]1nc(CNc2ccc(Cl)cc2)n2c1CCCCC2)c1ccccc1.[Br-] | {
"ESOL (logS)": -7.561193600000001,
"LogP": 1.0493999999999992,
"Molecular Weight": 475.81800000000027,
"QED": 0.4282871438624046
} | C22H24BrClN4O | ['[6*]C(=O)C[n+]1nc([14*])n2c1CCCCC2', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1', '[16*]c1ccccc1', '[Br-]'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[6*]C(=O)C[n+]1nc([14*])n2c1CCCCC2', '[16*]c1ccccc1', ['6', '16']], ['[4*]C[8*]', '[6*]C(=O)C[n+]1nc([14*])n2c1CCCCC2', ['8', '14']]] |
CC12CCC(C(=O)N3CCC(Cc4ccccc4)CC3)(C(=O)C1=O)C2(C)C | {
"ESOL (logS)": -6.302717800000003,
"LogP": 3.4322000000000026,
"Molecular Weight": 367.4890000000002,
"QED": 0.6074464442450231
} | C23H29NO3 | ['[15*]C12CCC(C)(C(=O)C1=O)C2(C)C', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[15*]C12CCC(C)(C(=O)C1=O)C2(C)C', ['6', '15']], ['[8*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCCCCCCCOc1ccc(NC(=O)C(CC(=O)OC(C)(C)C)NC(=O)[C@]2(O)C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/c3ccc(O)c(O)c3)C2)cc1 | {
"ESOL (logS)": -18.119166200000002,
"LogP": 3.8641000000000023,
"Molecular Weight": 728.8360000000002,
"QED": 0.05343321303330565
} | C38H52N2O12 | ['[4*]CCCCCCCC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)CC([4*])C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[15*][C@@H]1C[C@@]([15*])(O)C[C@@H](O)[C@H]1O', '[3*]O[3*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(O)c(O)c1'] | [['[1*]C(=O)CC([4*])C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CC([4*])C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCCCCCCC', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]O[3*]', '[15*][C@@H]1C[... |
COC(=O)c1ccc(C(=O)NC2CCSc3ccccc32)cc1 | {
"ESOL (logS)": -5.927174000000001,
"LogP": 3.440100000000002,
"Molecular Weight": 327.40500000000003,
"QED": 0.8775478199732893
} | C18H17NO3S | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]NC1CCSc2ccccc21'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]NC1CCSc2ccccc21', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
COc1ccc(N/N=C(\CCN(C)C)c2ccccc2)cc1 | {
"ESOL (logS)": -8.7156454,
"LogP": 3.4631000000000025,
"Molecular Weight": 297.402,
"QED": 0.6278901111084402
} | C18H23N3O | ['[3*]OC', '[4*]CC/C(=N\\Nc1ccc([16*])cc1)c1ccccc1', '[5*]N(C)C'] | [['[3*]OC', '[4*]CC/C(=N\\Nc1ccc([16*])cc1)c1ccccc1', ['3', '16']], ['[4*]CC/C(=N\\Nc1ccc([16*])cc1)c1ccccc1', '[5*]N(C)C', ['4', '5']]] |
CCN(C(=O)C1CNc2ccccc2O1)c1ccccc1C | {
"ESOL (logS)": -5.662736600000001,
"LogP": 3.221020000000001,
"Molecular Weight": 296.37000000000006,
"QED": 0.9452712814038084
} | C18H20N2O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[13*]C1CNc2ccccc2O1', '[16*]c1ccccc1C'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1C', ['5', '16']], ['[1*]C([6*])=O', '[13*]C1CNc2ccccc2O1', ['6', '13']]] |
COc1cccc(CCCC[C@@H]2C[C@@H]3C[C@@]4(O[C@H](CCC4(C)C)CC(=O)O[C@@H](CO)CC(=O)O3)O2)c1 | {
"ESOL (logS)": -10.136510000000005,
"LogP": 4.098200000000004,
"Molecular Weight": 504.6200000000004,
"QED": 0.4376633150301103
} | C28H40O8 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[8*]CCCC[8*]', '[13*][C@@H]1C[C@@H]2C[C@@]3(O[C@H](CCC3(C)C)CC(=O)O[C@@H]([13*])CC(=O)O2)O1', '[8*]CO'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[8*]CCCC[8*]', '[13*][C@@H]1C[C@@H]2C[C@@]3(O[C@H](CCC3(C)C)CC(=O)O[C@@H]([13*])CC(=O)O2)O1', ['8', '13']], ['[8*]CO', '[13*][C@@H]1C[C@@H]2C[C@@]3(O[C@H](CCC3(C)C)CC(=O)O[C@@H]([13*])CC(=O)O2)O1', ['8', '13']], ['[8*]CCCC[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
Cn1cc(C(=O)NC2CCCc3[nH]c(=O)ccc32)c(C(F)(F)F)n1 | {
"ESOL (logS)": -4.252689,
"LogP": 1.9346,
"Molecular Weight": 340.305,
"QED": 0.8767003836239929
} | C15H15F3N4O2 | ['[14*]c1nn(C)cc1[16*]', '[1*]C([6*])=O', '[5*]NC1CCCc2[nH]c(=O)ccc21', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]NC1CCCc2[nH]c(=O)ccc21', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1nn(C)cc1[16*]', ['6', '16']], ['[8*]C(F)(F)F', '[14*]c1nn(C)cc1[16*]', ['8', '14']]] |
Cc1ccc(S(=O)(=O)Oc2ccc(CC#N)cc2)cc1F | {
"ESOL (logS)": -6.298823000000001,
"LogP": 2.967900000000002,
"Molecular Weight": 305.33,
"QED": 0.8144456553658659
} | C15H12FNO3S | ['[3*]OS(=O)(=O)c1ccc(C)c(F)c1', '[16*]c1ccc([16*])cc1', '[8*]CC#N'] | [['[3*]OS(=O)(=O)c1ccc(C)c(F)c1', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]CC#N', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCC(=O)c1cn2c(cc(OC)c3cc(CC)ccc32)n1 | {
"ESOL (logS)": -6.586782600000001,
"LogP": 3.651200000000003,
"Molecular Weight": 282.34299999999996,
"QED": 0.6859670542361571
} | C17H18N2O2 | ['[6*]C(=O)CC', '[14*]c1cn2c(cc([16*])c3cc([16*])ccc32)n1', '[3*]OC', '[8*]CC'] | [['[3*]OC', '[14*]c1cn2c(cc([16*])c3cc([16*])ccc32)n1', ['3', '16']], ['[6*]C(=O)CC', '[14*]c1cn2c(cc([16*])c3cc([16*])ccc32)n1', ['6', '14']], ['[8*]CC', '[14*]c1cn2c(cc([16*])c3cc([16*])ccc32)n1', ['8', '16']]] |
COC(Cc1scnc1C(=O)Nc1nccs1)c1cccc(Cl)c1 | {
"ESOL (logS)": -8.967707800000003,
"LogP": 4.435500000000003,
"Molecular Weight": 379.8940000000001,
"QED": 0.6874060909573713
} | C16H14ClN3O2S2 | ['[3*]OC', '[4*]C([8*])C[8*]', '[14*]c1ncsc1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nccs1', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C([8*])C[8*]', ['3', '4']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ncsc1[14*]', ['6', '14']], ['[4*]C([8*])C[8*]', '[14*]c1ncsc1[14*]', ['8', '14']], ['[4*]C([8*])C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
COCC(NC(=O)c1cnn(C(C)(C)C)c1)C(N)=O | {
"ESOL (logS)": -4.658531399999999,
"LogP": -0.1317999999999998,
"Molecular Weight": 268.31699999999995,
"QED": 0.7765132282010062
} | C12H20N4O3 | ['[3*]OC', '[4*]CC([4*])C(N)=O', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1cc([16*])cn1', '[8*]C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC([4*])C(N)=O', ['3', '4']], ['[4*]CC([4*])C(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cc([16*])cn1', ['6', '16']], ['[8*]C(C)(C)C', '[9*]n1cc([16*])cn1', ['8', '9']]] |
CCOc1cc(/C=N/NC(=O)Nc2ccccc2)ccc1O | {
"ESOL (logS)": -6.790141000000002,
"LogP": 2.9465000000000017,
"Molecular Weight": 299.33000000000004,
"QED": 0.5860829816417569
} | C16H17N3O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)N/N=C/c1ccc(O)c([16*])c1', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C(=O)N/N=C/c1ccc(O)c([16*])c1', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)N/N=C/c1ccc(O)c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']]] |
CNc1oc(-c2ccc(OC)c(S(=O)(=O)N(C)C)c2)nc1C#N | {
"ESOL (logS)": -6.0512570000000006,
"LogP": 1.5138800000000001,
"Molecular Weight": 336.37300000000005,
"QED": 0.8812436856666276
} | C14H16N4O4S | ['[5*]NC', '[14*]c1nc(C#N)c([14*])o1', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', '[3*]OC', '[5*]N(C)C'] | [['[3*]OC', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', ['3', '16']], ['[5*]N(C)C', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', ['5', '12']], ['[5*]NC', '[14*]c1nc(C#N)c([14*])o1', ['5', '14']], ['[14*]c1nc(C#N)c([14*])o1', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', ['14', '16']]] |
Cn1cc(N)cc1C(=O)c1ccccc1Br | {
"ESOL (logS)": -4.4251534,
"LogP": 2.6008000000000004,
"Molecular Weight": 279.137,
"QED": 0.8588568648871724
} | C12H11BrN2O | ['[14*]c1cc(N)cn1C', '[6*]C([6*])=O', '[16*]c1ccccc1Br'] | [['[6*]C([6*])=O', '[14*]c1cc(N)cn1C', ['6', '14']], ['[6*]C([6*])=O', '[16*]c1ccccc1Br', ['6', '16']]] |
CCCOc1ccc2c(c1)C(=O)c1ccc(C(N)=O)cc1S2(=O)=O | {
"ESOL (logS)": -5.7747762,
"LogP": 1.9514999999999998,
"Molecular Weight": 345.37600000000003,
"QED": 0.7781972704170371
} | C17H15NO5S | ['[4*]CCC', '[3*]O[3*]', '[16*]c1ccc2c(c1)C(=O)c1ccc([16*])cc1S2(=O)=O', '[6*]C(N)=O'] | [['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)C(=O)c1ccc([16*])cc1S2(=O)=O', ['3', '16']], ['[6*]C(N)=O', '[16*]c1ccc2c(c1)C(=O)c1ccc([16*])cc1S2(=O)=O', ['6', '16']]] |
OC[C@@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | {
"ESOL (logS)": -1.7706000000000004,
"LogP": -3.843899999999999,
"Molecular Weight": 254.23500000000004,
"QED": 0.29295093609531386
} | C9H18O8 | ['[4*]C[C@H](O)CO', '[3*]O[3*]', '[13*][C@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[8*]CO'] | [['[3*]O[3*]', '[4*]C[C@H](O)CO', ['3', '4']], ['[3*]O[3*]', '[13*][C@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['3', '13']], ['[8*]CO', '[13*][C@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['8', '13']]] |
CC(C)(O)C1CCCN1C(=O)NCCCc1nc2ccccc2s1 | {
"ESOL (logS)": -7.297894800000002,
"LogP": 3.1738000000000017,
"Molecular Weight": 347.484,
"QED": 0.8166183311016698
} | C18H25N3O2S | ['[8*]C(C)(C)O', '[5*]N1CCCC1[13*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[14*]c1nc2ccccc2s1'] | [['[1*]C([1*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]C(C)(C)O', '[5*]N1CCCC1[13*]', ['8', '13']], ['[4*]CCC[8*]', '[14*]c1nc2ccccc2s1', ['8', '14']]] |
Cc1nc(C)c(CNc2nc(OC[C@H]3C[C@@H]3c3ccc4ncccc4n3)ncc2C)s1 | {
"ESOL (logS)": -10.003409400000002,
"LogP": 4.596160000000004,
"Molecular Weight": 432.5530000000001,
"QED": 0.45678502354294437
} | C23H24N6OS | ['[14*]c1sc(C)nc1C', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1ncc(C)c([14*])n1', '[3*]O[3*]', '[4*]C[8*]', '[15*][C@H]1C[C@@H]1[15*]', '[14*]c1ccc2ncccc2n1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncc(C)c([14*])n1', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc(C)c([14*])n1', ['5', '14']], ['[4*]C[8*]', '[14*]c1sc(C)nc1C', ['8', '14']], ['[4*]C[8*]', '[15*][C@H]1C[C@@H]1[15*]', ['8', '15']], ['[14*]c1ccc2ncccc2n1', '... |
C=C1C[C@H]2O[C@H]([C@H]3[C@@H]2[C@](C)(OC(C)=O)C[C@@H](O)[C@@H]3C(C)C)[C@](C)(OC(=O)CCC)CC[C@@H]1OO | {
"ESOL (logS)": -9.160619800000005,
"LogP": 4.045100000000003,
"Molecular Weight": 482.6140000000004,
"QED": 0.25246551381773885
} | C26H42O8 | ['[15*][C@@H]1[C@@H]2[C@@H]([C@H]3CC(=C)[C@@H]([15*])CC[C@]([15*])(C)[C@@H]2O3)[C@@]([15*])(C)C[C@H]1O', '[3*]O[3*]', '[1*]C(C)=O', '[8*]C(C)C', '[3*]O[3*]', '[1*]C(=O)CCC', '[3*]OO'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CCC', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@@H]1[C@@H]2[C@@H]([C@H]3CC(=C)[C@@H]([15*])CC[C@]([15*])(C)[C@@H]2O3)[C@@]([15*])(C)C[C@H]1O', ['3', '4']], ['[3*]O[3*]', '[15*][C@@H]1[C@@H]2[C@@H]([C@H]3CC(=C)[C@@H]([15*])CC[C@]([15*])(C)[C@@H]2O3)[C@@]([15*])... |
CCCc1nn2c(N)c(C(=O)OCC)nnc2c1-c1ccc(F)cc1 | {
"ESOL (logS)": -6.805178400000001,
"LogP": 2.641800000000001,
"Molecular Weight": 343.362,
"QED": 0.7156322007916925
} | C17H18FN5O2 | ['[8*]CCC', '[14*]c1nn2c(N)c([14*])nnc2c1[16*]', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1nn2c(N)c([14*])nnc2c1[16*]', ['6', '14']], ['[8*]CCC', '[14*]c1nn2c(N)c([14*])nnc2c1[16*]', ['8', '14']], ['[14*]c1nn2c(N)c([14*])nnc2c1[16*]', '[16*]c1ccc(F)cc1', ['16', '16']]] |
COc1cc(Nc2nccc(Nc3ccc4c(C)n[nH]c4c3)n2)cc2ccccc12 | {
"ESOL (logS)": -8.749516400000003,
"LogP": 5.310320000000003,
"Molecular Weight": 396.4540000000001,
"QED": 0.3730946334472569
} | C23H20N6O | ['[3*]OC', '[16*]c1cc([16*])c2ccccc2c1', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[5*]N[5*]', '[16*]c1ccc2c(C)n[nH]c2c1'] | [['[3*]OC', '[16*]c1cc([16*])c2ccccc2c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cc([16*])c2ccccc2c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc2c(C)n[nH]c2c1', ['5', '16']]] |
O=C1OCCN1CC(=O)N1C[C@H]2CC[C@@H]1CN(C(=O)c1ccccn1)C2 | {
"ESOL (logS)": -4.3280516,
"LogP": 0.5968,
"Molecular Weight": 358.3980000000001,
"QED": 0.7900325845670404
} | C18H22N4O4 | ['[10*]N1CCOC1=O', '[1*]C(=O)C[8*]', '[5*]N1C[C@@H]2CC[C@H](C1)N([5*])C2', '[1*]C([6*])=O', '[14*]c1ccccn1'] | [['[1*]C(=O)C[8*]', '[5*]N1C[C@@H]2CC[C@H](C1)N([5*])C2', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1C[C@@H]2CC[C@H](C1)N([5*])C2', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ccccn1', ['6', '14']], ['[1*]C(=O)C[8*]', '[10*]N1CCOC1=O', ['8', '10']]] |
CCn1nc(C)c(CNS(=O)(=O)c2ccc(C)cc2)c1C | {
"ESOL (logS)": -6.569256600000001,
"LogP": 2.3067600000000006,
"Molecular Weight": 307.41900000000004,
"QED": 0.9216488776986304
} | C15H21N3O2S | ['[8*]CC', '[9*]n1nc(C)c([16*])c1C', '[4*]C[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[8*]CC', '[9*]n1nc(C)c([16*])c1C', ['8', '9']], ['[4*]C[8*]', '[9*]n1nc(C)c([16*])c1C', ['8', '16']]] |
CC(C)[C@H](Sc1nnc(C2CC2)n1C)C(=O)NC1CCCC1 | {
"ESOL (logS)": -7.690203600000001,
"LogP": 2.868000000000001,
"Molecular Weight": 322.4780000000001,
"QED": 0.8182340063890468
} | C16H26N4OS | ['[1*]C(=O)[C@@H]([4*])C(C)C', '[11*]S[11*]', '[14*]c1nnc([14*])n1C', '[15*]C1CC1', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1C', ['11', '14']], ['[14*]c1nnc([14*])n1C', '[15*]C1CC1', ['14', '15']]] |
COC(=O)c1c(SCc2cccc(F)c2)[nH]c2ccccc2c1=O | {
"ESOL (logS)": -6.958992800000002,
"LogP": 3.746100000000002,
"Molecular Weight": 343.3790000000001,
"QED": 0.5789529937797879
} | C18H14FNO3S | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1[nH]c2ccccc2c(=O)c1[16*]', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[14*]c1[nH]c2ccccc2c(=O)c1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']], ['[11*]S[11*]', '[14*]c1[nH]c2ccccc2c(=O)c1[16*]', ['11', '14']]] |
CN(C(=O)Cc1ccc(S(C)(=O)=O)cc1F)C1CCN(Cc2ccc(C(F)(F)F)cc2)CC1 | {
"ESOL (logS)": -9.497997200000004,
"LogP": 3.9135000000000035,
"Molecular Weight": 486.53100000000023,
"QED": 0.5813246710816705
} | C23H26F4N2O3S | ['[5*]N([5*])C', '[1*]C(=O)C[8*]', '[16*]c1ccc(S(C)(=O)=O)cc1F', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N([5*])C', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(S(C)(=O)=O)cc1F', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']... |
CNC(=O)c1cccc(Cn2cnc(C(=O)OC)n2)c1 | {
"ESOL (logS)": -4.3362739999999995,
"LogP": 0.4725999999999997,
"Molecular Weight": 274.28,
"QED": 0.8191015748770565
} | C13H14N4O3 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[8*]C[8*]', '[9*]n1cnc([14*])n1', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1cnc([14*])n1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]C[8*]', '[9*]n1cnc([14*])n1', ['8', '9']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CN1CCC[C@@H]2c3ccc(O)cc3CC[C@@H]21 | {
"ESOL (logS)": -2.5745404,
"LogP": 2.5162000000000004,
"Molecular Weight": 217.31199999999995,
"QED": 0.7215128682569059
} | C14H19NO | ['CN1CCC[C@@H]2c3ccc(O)cc3CC[C@@H]21'] | [] |
Cn1ncc(N2CCC(NC(=O)c3cccnc3)CC2)c(Cl)c1=O | {
"ESOL (logS)": -4.527722200000001,
"LogP": 1.2274999999999994,
"Molecular Weight": 347.8060000000002,
"QED": 0.9028501399151365
} | C16H18ClN5O2 | ['[16*]c1cnn(C)c(=O)c1Cl', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCC([15*])CC1', '[16*]c1cnn(C)c(=O)c1Cl', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cccnc1', ['6', '16']]] |
O=C(CSc1nnc(C2CCCCC2)o1)N1CCOCC1 | {
"ESOL (logS)": -5.637689400000001,
"LogP": 2.0682,
"Molecular Weight": 311.4070000000001,
"QED": 0.7929716836800882
} | C14H21N3O3S | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc([14*])o1', '[15*]C1CCCCC1', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']], ['[14*]c1nnc([14*])o1', '[15*]C1CCCCC1', ['14', '15']]] |
CCc1c(C)nc2n(c1=O)CC(C(=O)NCCC(C)C)CS2 | {
"ESOL (logS)": -6.408406,
"LogP": 1.9983199999999997,
"Molecular Weight": 323.46200000000005,
"QED": 0.841917268918397
} | C16H25N3O2S | ['[8*]CC', '[15*]C1CSc2nc(C)c([16*])c(=O)n2C1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CSc2nc(C)c([16*])c(=O)n2C1', ['6', '15']], ['[8*]CC', '[15*]C1CSc2nc(C)c([16*])c(=O)n2C1', ['8', '16']]] |
CCc1nc2c(N)nc(N)nc2nc1-c1ccc(OC)cc1 | {
"ESOL (logS)": -4.4512567999999995,
"LogP": 1.8222,
"Molecular Weight": 296.334,
"QED": 0.7574615217730128
} | C15H16N6O | ['[8*]CC', '[14*]c1nc2nc(N)nc(N)c2nc1[14*]', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]CC', '[14*]c1nc2nc(N)nc(N)c2nc1[14*]', ['8', '14']], ['[14*]c1nc2nc(N)nc(N)c2nc1[14*]', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cccc(CC4NC(=O)/C(=C/c5ccccc5)N(C)C4=O)c3)cc1)CC2.Cl | {
"ESOL (logS)": -14.412677600000006,
"LogP": 5.519100000000006,
"Molecular Weight": 681.2330000000001,
"QED": 0.21423290374170004
} | C39H41ClN4O5 | ['[3*]OC', '[5*]N1CCc2cc([16*])c([16*])cc2C1', '[3*]OC', '[4*]CC[8*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[8*]C[8*]', '[7*]=C1C(=O)NC([13*])C(=O)N1C', '[7*]=Cc1ccccc1', 'Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[5*]N1CCc2cc([16*])c([16*])cc2C1', ['3', '16']], ['[3*]OC', '[5*]N1CCc2cc([16*])c([16*])cc2C1', ['3', '16']], ['[4*]CC[8*]', '[5*]N1CCc2cc([16*])c([16*])cc2C1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])... |
O=C(CNc1ccc2c(c1)Cc1ccccc1-2)NCC(=O)N1CCCC1 | {
"ESOL (logS)": -6.893719800000001,
"LogP": 2.4083000000000006,
"Molecular Weight": 349.4340000000002,
"QED": 0.7435663960385283
} | C21H23N3O2 | ['[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc2c(c1)Cc1ccccc1-2', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)Cc1ccccc1-2', ['5', '16']]] |
C=CCNC(=O)N1CCc2nc(-c3ccc(OC)cc3C)c3c(c2C1)COC(c1ccccc1)C3 | {
"ESOL (logS)": -9.355418600000005,
"LogP": 5.133320000000006,
"Molecular Weight": 469.5850000000003,
"QED": 0.5262086324924118
} | C29H31N3O3 | ['[4*]CC=C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCc2nc([14*])c3c(c2C1)COC([13*])C3', '[16*]c1ccc([16*])c(C)c1', '[3*]OC', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCc2nc([14*])c3c(c2C1)COC([13*])C3', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCc2nc([14*])c3c(c2C1)COC([13*])C3', '[16*]c1ccccc1', ['13', '16']], ['[5*]N1CCc2nc([14*])c3c(c2C1)CO... |
Cc1ccnc(Nc2ncnc(N3CCC(C)CC3)c2N)c1 | {
"ESOL (logS)": -5.1095784,
"LogP": 2.74212,
"Molecular Weight": 298.39400000000006,
"QED": 0.9066779056809928
} | C16H22N6 | ['[14*]c1cc(C)ccn1', '[5*]N[5*]', '[14*]c1ncnc([14*])c1N', '[5*]N1CCC(C)CC1'] | [['[5*]N[5*]', '[14*]c1cc(C)ccn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncnc([14*])c1N', ['5', '14']], ['[5*]N1CCC(C)CC1', '[14*]c1ncnc([14*])c1N', ['5', '14']]] |
Cc1cccc(NC(=O)CN2CCN(c3ccccc3F)C2=O)n1 | {
"ESOL (logS)": -6.089938,
"LogP": 2.4098200000000007,
"Molecular Weight": 328.34700000000004,
"QED": 0.9371777270547224
} | C17H17FN4O2 | ['[14*]c1cccc(C)n1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[10*]N1CCN([10*])C1=O', '[16*]c1ccccc1F'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cccc(C)n1', ['5', '14']], ['[1*]C(=O)C[8*]', '[10*]N1CCN([10*])C1=O', ['8', '10']], ['[10*]N1CCN([10*])C1=O', '[16*]c1ccccc1F', ['10', '16']]] |
Cc1cc(O)nc(N/N=C/c2ccc(F)cc2)n1 | {
"ESOL (logS)": -4.432422599999999,
"LogP": 2.0757199999999996,
"Molecular Weight": 246.24500000000003,
"QED": 0.6421704982705074
} | C12H11FN4O | ['Cc1cc(O)nc(N/N=C/c2ccc(F)cc2)n1'] | [] |
N#CCCCn1c(Cn2c(=O)n(-c3ccc(OC(F)(F)F)cc3)c3ccncc32)cc2cc(Cl)ccc21 | {
"ESOL (logS)": -11.627659000000003,
"LogP": 6.045980000000004,
"Molecular Weight": 525.9180000000001,
"QED": 0.2424648117221246
} | C26H19ClF3N5O2 | ['[8*]CCCC#N', '[9*]n1c([14*])cc2cc(Cl)ccc21', '[8*]C[8*]', '[9*]n1c(=O)n([9*])c2cnccc21', '[16*]c1ccc([16*])cc1', '[3*]OC(F)(F)F'] | [['[3*]OC(F)(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]CCCC#N', '[9*]n1c([14*])cc2cc(Cl)ccc21', ['8', '9']], ['[8*]C[8*]', '[9*]n1c(=O)n([9*])c2cnccc21', ['8', '9']], ['[8*]C[8*]', '[9*]n1c([14*])cc2cc(Cl)ccc21', ['8', '14']], ['[9*]n1c(=O)n([9*])c2cnccc21', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CS(=O)(=O)N1CC2CCN(c3cncnc3)C(=O)C2C1 | {
"ESOL (logS)": -2.6515494000000004,
"LogP": -0.2791000000000001,
"Molecular Weight": 296.3520000000001,
"QED": 0.7493578017212021
} | C12H16N4O3S | ['[12*]S(C)(=O)=O', '[5*]N1CC2CCN([10*])C(=O)C2C1', '[16*]c1cncnc1'] | [['[5*]N1CC2CCN([10*])C(=O)C2C1', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N1CC2CCN([10*])C(=O)C2C1', '[16*]c1cncnc1', ['10', '16']]] |
Cc1ccc(CC(=O)Nc2nnc(-c3ccsc3)s2)cn1 | {
"ESOL (logS)": -6.285016800000001,
"LogP": 3.1512200000000012,
"Molecular Weight": 316.41100000000006,
"QED": 0.8026261508540172
} | C14H12N4OS2 | ['[16*]c1ccc(C)nc1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[16*]c1ccsc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(C)nc1', ['8', '16']], ['[14*]c1nnc([14*])s1', '[16*]c1ccsc1', ['14', '16']]] |
O=C(Nc1ccccc1N1CCCC1)c1cc(C2CC2)on1 | {
"ESOL (logS)": -6.458454600000001,
"LogP": 3.4045000000000023,
"Molecular Weight": 297.35799999999995,
"QED": 0.9392868944690372
} | C17H19N3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[5*]N1CCCC1', '[14*]c1cc([14*])on1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N1CCCC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[14*]c1cc([14*])on1', '[15*]C1CC1', ['14', '15']]] |
Clc1cccc(-c2ccc(Oc3cncc4sc(-c5nn[nH]n5)cc34)cc2)c1 | {
"ESOL (logS)": -8.375527000000002,
"LogP": 5.589100000000002,
"Molecular Weight": 405.87000000000006,
"QED": 0.4214532806207288
} | C20H12ClN5OS | ['[16*]c1cccc(Cl)c1', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[14*]c1cc2c([16*])cncc2s1', '[14*]c1nn[nH]n1'] | [['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[14*]c1cc2c([16*])cncc2s1', ['3', '16']], ['[14*]c1cc2c([16*])cncc2s1', '[14*]c1nn[nH]n1', ['14', '14']], ['[16*]c1cccc(Cl)c1', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
Fc1cccc(Cc2c(-c3ccco3)nc3ccc(Br)cn23)c1 | {
"ESOL (logS)": -7.368116800000002,
"LogP": 5.086700000000003,
"Molecular Weight": 371.209,
"QED": 0.5024794150192551
} | C18H12BrFN2O | ['[16*]c1cccc(F)c1', '[8*]C[8*]', '[14*]c1nc2ccc(Br)cn2c1[14*]', '[14*]c1ccco1'] | [['[8*]C[8*]', '[14*]c1nc2ccc(Br)cn2c1[14*]', ['8', '14']], ['[8*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']], ['[14*]c1nc2ccc(Br)cn2c1[14*]', '[14*]c1ccco1', ['14', '14']]] |
C#CCNC(=O)c1ccccc1NCC(=O)N1CCCC(C(N)=O)C1 | {
"ESOL (logS)": -6.0576758,
"LogP": 0.18540000000000034,
"Molecular Weight": 342.3990000000001,
"QED": 0.6417511864683243
} | C18H22N4O3 | ['[4*]CC#C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCCC([15*])C1', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[4*]CC#C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[6*]C(N)=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1[1... |
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