smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
COc1ccccc1OCC(=O)N(C)C(C#N)c1ccncc1 | {
"ESOL (logS)": -7.261450599999999,
"LogP": 2.1922800000000002,
"Molecular Weight": 311.34099999999995,
"QED": 0.8171618238420288
} | C17H17N3O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[4*]C([8*])C#N', '[16*]c1ccncc1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C([8*])C#N', '[5*]N([5*])C', ['4', '5']], ['[4*]C([8*])C#N', '[16*]c1ccncc1', ['8', '16']]] |
COCCOC(=O)CSc1cc(Cl)ccc1Cl | {
"ESOL (logS)": -7.909472400000001,
"LogP": 3.275100000000002,
"Molecular Weight": 295.187,
"QED": 0.4582199770716913
} | C11H12Cl2O3S | ['[3*]OC', '[4*]CC[4*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[16*]c1cc(Cl)ccc1Cl'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[16*]c1cc(Cl)ccc1Cl', ['11', '16']]] |
O=C(Cn1cncn1)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1 | {
"ESOL (logS)": -8.85366,
"LogP": 1.177499999999999,
"Molecular Weight": 366.425,
"QED": 0.4912808936619536
} | C19H22N6O2 | ['[1*]C(=O)C[8*]', '[9*]n1cncn1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[4*]CC[8*]', '[5*]N[5*]', '[4*]C[C@@H]([8*])O', '[16*]c1cccnc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@@H]([8*])O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cncn1', ['8', '9']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[C@@H]([8*])O', '[16*]c1c... |
COC(=O)c1ccsc1NC(=O)CSc1nnnn1Cc1ccccc1 | {
"ESOL (logS)": -8.2238534,
"LogP": 2.3003,
"Molecular Weight": 389.4620000000001,
"QED": 0.4888341113853082
} | C16H15N5O3S2 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1sccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1nnnc1[14*]', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1sccc1[16*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1sccc1[16*]', ['6', '16']], ['[8*]C[8*]', '[9*]n1nnnc1[14*]', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8',... |
CCCCS(=O)(=O)c1cc(NCc2ccco2)c(S(=O)(=O)O)cc1S(N)(=O)=O | {
"ESOL (logS)": -9.436246400000002,
"LogP": 1.3596000000000004,
"Molecular Weight": 452.53200000000015,
"QED": 0.4743949285553559
} | C15H20N2O8S3 | ['[16*]c1cc(S(=O)(=O)CCCC)c(S(N)(=O)=O)cc1S(=O)(=O)O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(S(=O)(=O)CCCC)c(S(N)(=O)=O)cc1S(=O)(=O)O', ['5', '16']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
CCn1c2ccc(C(=O)CCCN(C)C)cc2c2cc(C(=O)CCCN(C)C)ccc21 | {
"ESOL (logS)": -13.327769000000004,
"LogP": 4.863400000000005,
"Molecular Weight": 421.5850000000002,
"QED": 0.4147589681960529
} | C26H35N3O2 | ['[8*]CC', '[9*]n1c2ccc([16*])cc2c2cc([16*])ccc21', '[4*]CCCC([6*])=O', '[5*]N(C)C', '[4*]CCCC([6*])=O', '[5*]N(C)C'] | [['[4*]CCCC([6*])=O', '[5*]N(C)C', ['4', '5']], ['[4*]CCCC([6*])=O', '[5*]N(C)C', ['4', '5']], ['[4*]CCCC([6*])=O', '[9*]n1c2ccc([16*])cc2c2cc([16*])ccc21', ['6', '16']], ['[4*]CCCC([6*])=O', '[9*]n1c2ccc([16*])cc2c2cc([16*])ccc21', ['6', '16']], ['[8*]CC', '[9*]n1c2ccc([16*])cc2c2cc([16*])ccc21', ['8', '9']]] |
CC(=O)Nc1ccc(NC(=O)C(=O)N[C@H](C)c2cc(C)sc2C)cc1 | {
"ESOL (logS)": -6.5443174000000015,
"LogP": 3.139240000000002,
"Molecular Weight": 359.4510000000001,
"QED": 0.7330258820771977
} | C18H21N3O3S | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C([1*])=O', '[5*]N[5*]', '[4*][C@@H]([8*])C', '[16*]c1cc(C)sc1C'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*][C@@H]([8*])C', '[16*]... |
CC(C)(C(=O)Nc1ccc(O)cc1)c1ccccc1 | {
"ESOL (logS)": -5.463320400000001,
"LogP": 3.3085000000000013,
"Molecular Weight": 255.317,
"QED": 0.82658738443687
} | C16H17NO2 | ['[1*]C(=O)C([8*])(C)C', '[5*]N[5*]', '[16*]c1ccc(O)cc1', '[16*]c1ccccc1'] | [['[1*]C(=O)C([8*])(C)C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(O)cc1', ['5', '16']], ['[1*]C(=O)C([8*])(C)C', '[16*]c1ccccc1', ['8', '16']]] |
CCCn1c(-c2cccc(OCC)c2)ccc(C#N)c1=O | {
"ESOL (logS)": -7.039805,
"LogP": 3.195680000000001,
"Molecular Weight": 282.34299999999996,
"QED": 0.8458667237673512
} | C17H18N2O2 | ['[8*]CCC', '[9*]n1c([14*])ccc(C#N)c1=O', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]CC'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[8*]CCC', '[9*]n1c([14*])ccc(C#N)c1=O', ['8', '9']], ['[9*]n1c([14*])ccc(C#N)c1=O', '[16*]c1cccc([16*])c1', ['14', '16']]] |
Cn1cc(NC(=O)N(CCc2ccccc2)Cc2ccccc2)cn1 | {
"ESOL (logS)": -8.418469600000002,
"LogP": 3.696900000000003,
"Molecular Weight": 334.423,
"QED": 0.7471605839472297
} | C20H22N4O | ['[16*]c1cnn(C)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])[5*]', '[4*]CC[8*]', '[16*]c1ccccc1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cnn(C)c1', ['5', '16']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '1... |
CCn1c(C=Cc2ccco2)nc2ccccc2c1=O | {
"ESOL (logS)": -5.450334000000001,
"LogP": 3.179800000000001,
"Molecular Weight": 266.3,
"QED": 0.7311523461895719
} | C16H14N2O2 | ['[8*]CC', '[7*]=Cc1nc2ccccc2c(=O)n1[9*]', '[7*]=Cc1ccco1'] | [['[7*]=Cc1nc2ccccc2c(=O)n1[9*]', '[7*]=Cc1ccco1', ['7', '7']], ['[8*]CC', '[7*]=Cc1nc2ccccc2c(=O)n1[9*]', ['8', '9']]] |
O=C(NCCCN1CCCC1=O)c1ccc2ncnn2c1 | {
"ESOL (logS)": -5.2225106,
"LogP": 0.47159999999999913,
"Molecular Weight": 287.32300000000004,
"QED": 0.810802001577532
} | C14H17N5O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[10*]N1CCCC1=O', '[16*]c1ccc2ncnn2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2ncnn2c1', ['6', '16']], ['[4*]CCC[8*]', '[10*]N1CCCC1=O', ['8', '10']]] |
Cc1sc2c(=O)n(C(C)C)cnc2c1C(=O)Nc1ccccc1F | {
"ESOL (logS)": -6.160867400000002,
"LogP": 3.7387200000000025,
"Molecular Weight": 345.39900000000006,
"QED": 0.7863865995355369
} | C17H16FN3O2S | ['[9*]n1cnc2c([16*])c(C)sc2c1=O', '[8*]C(C)C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1F', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1cnc2c([16*])c(C)sc2c1=O', ['6', '16']], ['[8*]C(C)C', '[9*]n1cnc2c([16*])c(C)sc2c1=O', ['8', '9']]] |
COc1ccc2sc3c(c2c1)N(Cc1ccccc1C)CCNC3=O | {
"ESOL (logS)": -6.415287400000003,
"LogP": 3.968320000000004,
"Molecular Weight": 352.4590000000002,
"QED": 0.7754619647012851
} | C20H20N2O2S | ['[3*]OC', '[5*]N1CCNC(=O)c2sc3ccc([16*])cc3c21', '[4*]C[8*]', '[16*]c1ccccc1C'] | [['[3*]OC', '[5*]N1CCNC(=O)c2sc3ccc([16*])cc3c21', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCNC(=O)c2sc3ccc([16*])cc3c21', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1C', ['8', '16']]] |
N#Cc1c(F)cccc1Sc1nnc(-c2cccnc2)n1C1CC1 | {
"ESOL (logS)": -6.913072000000001,
"LogP": 3.8369800000000023,
"Molecular Weight": 337.3830000000001,
"QED": 0.7234663755943953
} | C17H12FN5S | ['[16*]c1cccc(F)c1C#N', '[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', '[16*]c1cccnc1', '[15*]C1CC1'] | [['[9*]n1c([14*])nnc1[14*]', '[15*]C1CC1', ['9', '15']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']], ['[11*]S[11*]', '[16*]c1cccc(F)c1C#N', ['11', '16']], ['[9*]n1c([14*])nnc1[14*]', '[16*]c1cccnc1', ['14', '16']]] |
O=S(=O)(c1ccc(F)cc1F)N1CCC(Nc2nccc(-c3ccc(Cl)cc3)n2)CC1 | {
"ESOL (logS)": -8.760987000000004,
"LogP": 4.340400000000003,
"Molecular Weight": 464.9250000000001,
"QED": 0.6075740251096335
} | C21H19ClF2N4O2S | ['[12*]S(=O)(=O)c1ccc(F)cc1F', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[16*]c1ccc(Cl)cc1'] | [['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1ccc(F)cc1F', ['5', '12']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[14*]c1ccnc([14*])n1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
Cc1cnn(C2CCCc3ccccc32)c1NC(=O)c1ccc[nH]c1=O | {
"ESOL (logS)": -5.7505438,
"LogP": 3.0578200000000004,
"Molecular Weight": 348.40600000000006,
"QED": 0.7633216303155937
} | C20H20N4O2 | ['[14*]c1c(C)cnn1C1CCCc2ccccc21', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc[nH]c1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1c(C)cnn1C1CCCc2ccccc21', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc[nH]c1=O', ['6', '16']]] |
COc1ccc(-n2cc(COc3ccc(/C=C/C(=O)c4cc5c(cc4O)OC(C)(C)CC5)cc3)nn2)c([N+](=O)[O-])c1 | {
"ESOL (logS)": -12.669857000000006,
"LogP": 5.468400000000005,
"Molecular Weight": 556.5750000000004,
"QED": 0.12303328737023154
} | C30H28N4O7 | ['[3*]OC', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', '[9*]n1cc([14*])nn1', '[4*]C[8*]', '[3*]O[3*]', '[7*]=Cc1ccc([16*])cc1', '[6*]C(=O)C=[7*]', '[16*]c1cc2c(cc1O)OC(C)(C)CC2'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', ['3', '16']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])cc1', ['3', '16']], ['[6*]C(=O)C=[7*]', '[16*]c1cc2c(cc1O)OC(C)(C)CC2', ['6', '16']], ['[7*]=Cc1ccc([16*])cc1', '[6*]C(=O)C=[7*]', ['7', '7']], ['[4*]C[8*]', '[9*]n1cc([14*])nn1', ['8... |
Cc1cc(NC(=O)N(C)C(C)c2ccc(F)cc2)no1 | {
"ESOL (logS)": -5.6238764,
"LogP": 3.3470200000000014,
"Molecular Weight": 277.29900000000004,
"QED": 0.9355700390109561
} | C14H16FN3O2 | ['[14*]c1cc(C)on1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]C([8*])C', '[16*]c1ccc(F)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C([8*])C', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']], ['[4*]C([8*])C', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CC(CCC(=O)NCc1csc(=O)[nH]1)c1ccccc1 | {
"ESOL (logS)": -7.4114006,
"LogP": 2.6365000000000007,
"Molecular Weight": 290.38800000000003,
"QED": 0.8588167145038929
} | C15H18N2O2S | ['[1*]C(=O)CCC([8*])C', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1csc(=O)[nH]1', '[16*]c1ccccc1'] | [['[1*]C(=O)CCC([8*])C', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1csc(=O)[nH]1', ['8', '14']], ['[1*]C(=O)CCC([8*])C', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccnc(N2CCN(CC(C)O)C(C)C2)n1 | {
"ESOL (logS)": -4.226533999999999,
"LogP": 0.3764999999999999,
"Molecular Weight": 266.34499999999997,
"QED": 0.8497281959342203
} | C13H22N4O2 | ['[3*]OC', '[14*]c1ccnc([14*])n1', '[5*]N1CCN([5*])C(C)C1', '[4*]CC(C)O'] | [['[3*]OC', '[14*]c1ccnc([14*])n1', ['3', '14']], ['[4*]CC(C)O', '[5*]N1CCN([5*])C(C)C1', ['4', '5']], ['[5*]N1CCN([5*])C(C)C1', '[14*]c1ccnc([14*])n1', ['5', '14']]] |
Cc1cc(OCC(=O)NCc2ccc(Cl)cc2)nnc1C | {
"ESOL (logS)": -6.644228200000001,
"LogP": 2.4420400000000004,
"Molecular Weight": 305.76500000000004,
"QED": 0.9212915782402977
} | C15H16ClN3O2 | ['[14*]c1cc(C)c(C)nn1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc(C)c(C)nn1', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
CC(C)Cc1ncc(CNC(=O)NC2(CCO)CCC2)s1 | {
"ESOL (logS)": -8.0299132,
"LogP": 2.4459,
"Molecular Weight": 311.451,
"QED": 0.7238743148201484
} | C15H25N3O2S | ['[8*]CC(C)C', '[14*]c1cnc([14*])s1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1([15*])CCC1', '[8*]CCO'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[15*]C1([15*])CCC1', '[5*]N[5*]', ['4', '5']], ['[8*]CC(C)C', '[14*]c1cnc([14*])s1', ['8', '14']], ['[4*]C[8*]', '[14*]c1cnc([14*])s1', ['8', '14']], ['[8*]CCO', '[15*]C1([15*])CCC1', ['8',... |
Cc1cc(OC(C)C(=O)NCC(O)c2ccccc2)c2c3c(c(=O)oc2c1)CCCC3 | {
"ESOL (logS)": -8.697568200000003,
"LogP": 3.5973200000000025,
"Molecular Weight": 421.49300000000034,
"QED": 0.5939537830389756
} | C25H27NO5 | ['[16*]c1cc(C)cc2oc(=O)c3c(c12)CCCC3', '[3*]O[3*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[4*]CC([8*])O', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(C)cc2oc(=O)c3c(c12)CCCC3', ['3', '16']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[4*]CC([8*])O', '[16*]c1ccccc1', ['8', '16']]] |
O=C1COCCN1c1cc(C(F)(F)F)ccc1[C@H]1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21 | {
"ESOL (logS)": -9.028642400000004,
"LogP": 4.240300000000004,
"Molecular Weight": 539.5570000000002,
"QED": 0.5210982432885088
} | C23H20F3N3O5S2 | ['[10*]N1CCOCC1=O', '[12*]S(=O)(=O)c1ccc2c(c1)OCC[C@@H]2c1ccc([16*])cc1[16*]', '[8*]C(F)(F)F', '[5*]N[5*]', '[14*]c1nccs1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c(c1)OCC[C@@H]2c1ccc([16*])cc1[16*]', ['5', '12']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']], ['[8*]C(F)(F)F', '[12*]S(=O)(=O)c1ccc2c(c1)OCC[C@@H]2c1ccc([16*])cc1[16*]', ['8', '16']], ['[10*]N1CCOCC1=O', '[12*]S(=O)(=O)c1ccc2c(c1)OCC[C@@H]2c1ccc([16*])cc1[16*]', ['10', '16']]] |
C=CCNC(=O)CN(C)c1ccc(SC)cc1 | {
"ESOL (logS)": -6.9208224,
"LogP": 2.1468999999999996,
"Molecular Weight": 250.36700000000002,
"QED": 0.619999498444865
} | C13H18N2OS | ['[4*]CC=C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[16*]c1ccc([16*])cc1', '[11*]SC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[11*]SC', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
Cc1nc(CC(=O)Nc2cccc(Cl)c2)sc1C(=O)NC1CC1 | {
"ESOL (logS)": -7.315368200000002,
"LogP": 3.178320000000001,
"Molecular Weight": 349.84300000000013,
"QED": 0.8704620822490816
} | C16H16ClN3O2S | ['[14*]c1nc(C)c([14*])s1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1cccc(Cl)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1nc(C)c([14*])s1', ['6', '14']], ['[1*]C(=O)C[8*]', '[14*]c1nc(C)c([14*])s1', ['8', '14']]] |
Cc1c(C(=O)N(C)C(C)c2ccco2)cnn1-c1ccncc1 | {
"ESOL (logS)": -6.2854230000000015,
"LogP": 3.001920000000002,
"Molecular Weight": 310.357,
"QED": 0.7428440913989762
} | C17H18N4O2 | ['[9*]n1ncc([16*])c1C', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C([8*])C', '[14*]c1ccco1', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C([8*])C', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1C', ['6', '16']], ['[4*]C([8*])C', '[14*]c1ccco1', ['8', '14']], ['[9*]n1ncc([16*])c1C', '[16*]c1ccncc1', ['9', '16']]] |
O=C(NCCN1CCN(C(=O)c2cccs2)CC1)c1ccncc1 | {
"ESOL (logS)": -6.117995000000001,
"LogP": 1.3309000000000004,
"Molecular Weight": 344.4400000000001,
"QED": 0.8887065686230657
} | C17H20N4O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1cccs1', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccncc1', ['6', '16']]] |
Cc1ccc(C(=O)NCCc2cnn(-c3ccccc3)c2)cc1 | {
"ESOL (logS)": -7.155890800000002,
"LogP": 3.153220000000002,
"Molecular Weight": 305.38100000000003,
"QED": 0.786872244178031
} | C19H19N3O | ['[16*]c1ccc(C)cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[9*]n1cc([16*])cn1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']], ['[4*]CC[8*]', '[9*]n1cc([16*])cn1', ['8', '16']], ['[9*]n1cc([16*])cn1', '[16*]c1ccccc1', ['9', '16']]] |
CCCCCCCCCCCCCCCCCCNC(=O)OC[C@H]1C[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)N1C(=O)c1ccccc1.[Cl-] | {
"ESOL (logS)": -26.1993164,
"LogP": 5.754100000000005,
"Molecular Weight": 757.457,
"QED": 0.10214381734007569
} | C42H65ClN4O6 | ['[4*]CCCCCCCCCCCCCCCCCC', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[5*]N1[C@@H]([13*])C[C@@H]1[13*]', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1cccc[n+]1CC', '[1*]C(C)=O', '[1*]C([6*])=O', '[16*]c1ccccc1', '[Cl-]'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1[C@@H]([13*])C[C@@H]1[13*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*... |
CC(C)OC(=O)CCNC(=O)c1nccnc1N | {
"ESOL (logS)": -4.6581878,
"LogP": 0.13029999999999997,
"Molecular Weight": 252.274,
"QED": 0.7211436911234451
} | C11H16N4O3 | ['[4*]C(C)C', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nccnc1N'] | [['[1*]C(=O)CC[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nccnc1N', ['6', '14']]] |
COCCNC(=O)c1noc(C)c1CN1CCOCC1 | {
"ESOL (logS)": -5.695228199999999,
"LogP": 0.1914200000000006,
"Molecular Weight": 283.328,
"QED": 0.7511542221705855
} | C13H21N3O4 | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1noc(C)c1[16*]', '[4*]C[8*]', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1noc(C)c1[16*]', ['6', '14']], ['[4*]C[8*]', '[14*]c1noc(C)c1[16*]', ['8', '16']]] |
COC(=O)c1ccc(C2c3c(cc(C)oc3=O)OC2C(=O)OC)cc1 | {
"ESOL (logS)": -4.8672314,
"LogP": 1.8007199999999997,
"Molecular Weight": 344.3190000000001,
"QED": 0.7839864777288605
} | C18H16O7 | ['[3*]OC', '[1*]C([6*])=O', '[13*]C1Oc2cc(C)oc(=O)c2C1c1ccc([16*])cc1', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[13*]C1Oc2cc(C)oc(=O)c2C1c1ccc([16*])cc1', ['6', '13']], ['[1*]C([6*])=O', '[13*]C1Oc2cc(C)oc(=O)c2C1c1ccc([16*])cc1', ['6', '16']]] |
CCCN(CC(=O)OCC)C(=O)c1ccc(F)c(C)c1 | {
"ESOL (logS)": -7.4323619999999995,
"LogP": 2.5494200000000005,
"Molecular Weight": 281.32699999999994,
"QED": 0.752803697617715
} | C15H20FNO3 | ['[4*]CCC', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[4*]CC', '[1*]C([6*])=O', '[16*]c1ccc(F)c(C)c1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c(C)c1', ['6', '16']]] |
COc1cc(-c2nnc(NC(C)=O)s2)cc(N)c1OC | {
"ESOL (logS)": -5.1415102,
"LogP": 1.7628999999999997,
"Molecular Weight": 294.33600000000007,
"QED": 0.8335455999112136
} | C12H14N4O3S | ['[3*]OC', '[16*]c1cc([16*])c([16*])c(N)c1', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C(C)=O', '[3*]OC'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c(N)c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c(N)c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[14*]c1nnc([14*])s1', '[16*]c1cc([16*])c([16*])c(N)c1', ['14', '16']]] |
O=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)N1CCOc2ccccc21 | {
"ESOL (logS)": -6.744965000000001,
"LogP": 2.8832000000000013,
"Molecular Weight": 385.89500000000015,
"QED": 0.8104271839218586
} | C21H24ClN3O2 | ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1', '[5*]N1CCOc2ccccc21'] | [['[1*]C(=O)C[4*]', '[5*]N1CCOc2ccccc21', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
CCOc1c(Cl)cc(CN2C(C)COCC2C)cc1OC | {
"ESOL (logS)": -7.336310000000002,
"LogP": 3.3565000000000023,
"Molecular Weight": 313.82500000000005,
"QED": 0.8338439437803912
} | C16H24ClNO3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1cc([16*])c([16*])c(Cl)c1', '[4*]C[8*]', '[5*]N1C(C)COCC1C', '[3*]OC'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc([16*])c([16*])c(Cl)c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c(Cl)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1C(C)COCC1C', ['4', '5']], ['[4*]C[8*]', '[16*]c1cc([16*])c([16*])c(Cl)c1', ['8', '16']]] |
COc1cc(/C=N/c2ccccc2C(=O)Nc2ccccc2)cc(OC)c1OC | {
"ESOL (logS)": -10.015360800000003,
"LogP": 4.715300000000004,
"Molecular Weight": 390.4390000000002,
"QED": 0.5930919720762402
} | C23H22N2O4 | ['[3*]OC', '[16*]c1ccccc1/N=C/c1cc([16*])c([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1/N=C/c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccccc1/N=C/c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccccc1/N=C/c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['... |
C=C1C(=O)OCC1C(O)c1cn(Cc2cnc(Cl)s2)c2ccc(Cl)cc12 | {
"ESOL (logS)": -7.531387800000002,
"LogP": 4.215500000000002,
"Molecular Weight": 409.29400000000004,
"QED": 0.5179510988466476
} | C18H14Cl2N2O3S | ['[15*]C1COC(=O)C1=C', '[8*]C([8*])O', '[9*]n1cc([16*])c2cc(Cl)ccc21', '[8*]C[8*]', '[14*]c1cnc(Cl)s1'] | [['[8*]C[8*]', '[9*]n1cc([16*])c2cc(Cl)ccc21', ['8', '9']], ['[8*]C[8*]', '[14*]c1cnc(Cl)s1', ['8', '14']], ['[8*]C([8*])O', '[15*]C1COC(=O)C1=C', ['8', '15']], ['[8*]C([8*])O', '[9*]n1cc([16*])c2cc(Cl)ccc21', ['8', '16']]] |
Cc1n[nH]c(SCC(=O)N(C)Cc2ccc(C)s2)n1 | {
"ESOL (logS)": -6.3890664,
"LogP": 2.23374,
"Molecular Weight": 296.421,
"QED": 0.8595617859157234
} | C12H16N4OS2 | ['[14*]c1nc(C)n[nH]1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1ccc(C)s1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1ccc(C)s1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nc(C)n[nH]1', ['11', '14']]] |
COc1ccccc1Nc1ncnc2c1nc1n2CCCCC1 | {
"ESOL (logS)": -5.598199600000002,
"LogP": 3.3049000000000017,
"Molecular Weight": 309.37300000000016,
"QED": 0.80387667700544
} | C17H19N5O | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[14*]c1ncnc2c1nc1n2CCCCC1'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncnc2c1nc1n2CCCCC1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']]] |
Cc1nonc1C(=O)NC1CCCc2c1cnn2-c1ccc(Br)cc1 | {
"ESOL (logS)": -6.066143000000001,
"LogP": 3.1336200000000014,
"Molecular Weight": 402.252,
"QED": 0.7277260694139535
} | C17H16BrN5O2 | ['[14*]c1nonc1C', '[1*]C([6*])=O', '[5*]NC1CCCc2c1cnn2[9*]', '[16*]c1ccc(Br)cc1'] | [['[1*]C([6*])=O', '[5*]NC1CCCc2c1cnn2[9*]', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1nonc1C', ['6', '14']], ['[5*]NC1CCCc2c1cnn2[9*]', '[16*]c1ccc(Br)cc1', ['9', '16']]] |
CCc1nc2n(n1)CCCC2NC(=O)Nc1cccnc1 | {
"ESOL (logS)": -4.565324800000001,
"LogP": 1.8921000000000003,
"Molecular Weight": 286.33900000000006,
"QED": 0.9020337003776765
} | C14H18N6O | ['[8*]CC', '[5*]NC1CCCn2nc([14*])nc21', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccnc1'] | [['[1*]C([1*])=O', '[5*]NC1CCCn2nc([14*])nc21', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']], ['[8*]CC', '[5*]NC1CCCn2nc([14*])nc21', ['8', '14']]] |
O=C(Nc1ccccc1)C1CCN(c2ccc(F)c(Cl)c2)C1=O | {
"ESOL (logS)": -6.1116654000000015,
"LogP": 3.4707000000000026,
"Molecular Weight": 332.762,
"QED": 0.8749002821050921
} | C17H14ClFN2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1', '[10*]N1CCC([15*])C1=O', '[16*]c1ccc(F)c(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[10*]N1CCC([15*])C1=O', ['6', '15']], ['[10*]N1CCC([15*])C1=O', '[16*]c1ccc(F)c(Cl)c1', ['10', '16']]] |
COc1ccc(-c2noc(=O)n2Cc2ccc(C#N)cc2)cc1 | {
"ESOL (logS)": -5.8414002,
"LogP": 2.4318800000000005,
"Molecular Weight": 307.30899999999997,
"QED": 0.7391454184627088
} | C17H13N3O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[9*]n1c([14*])noc1=O', '[8*]C[8*]', '[16*]c1ccc(C#N)cc1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]C[8*]', '[9*]n1c([14*])noc1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(C#N)cc1', ['8', '16']], ['[9*]n1c([14*])noc1=O', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CCc1cccc2c(/C(C)=C/C(=O)O)cc(OC)c(O)c12 | {
"ESOL (logS)": -6.515936400000001,
"LogP": 3.6043000000000025,
"Molecular Weight": 286.327,
"QED": 0.8426198407764878
} | C17H18O4 | ['[8*]CC', '[7*]=C(C)c1cc([16*])c(O)c2c([16*])cccc12', '[7*]=CC(=O)O', '[3*]OC'] | [['[3*]OC', '[7*]=C(C)c1cc([16*])c(O)c2c([16*])cccc12', ['3', '16']], ['[7*]=C(C)c1cc([16*])c(O)c2c([16*])cccc12', '[7*]=CC(=O)O', ['7', '7']], ['[8*]CC', '[7*]=C(C)c1cc([16*])c(O)c2c([16*])cccc12', ['8', '16']]] |
COc1c2cc(C(C)(C)C)cc1Cc1cccc(c1O)Cc1cc(C(C)(C)C)cc(c1OC)Cc1cccc(c1O)Cc1cc(C(C)(C)C)cc(c1OC)Cc1cccc(c1O)C2 | {
"ESOL (logS)": -14.643660799999985,
"LogP": 12.57989999999998,
"Molecular Weight": 847.1489999999999,
"QED": 0.16415751554559316
} | C57H66O6 | ['[3*]OC', '[16*]c1cc2c([16*])c(c1)Cc1cccc(c1O)Cc1cc([16*])cc(c1[16*])Cc1cccc(c1O)Cc1cc([16*])cc(c1[16*])Cc1cccc(c1O)C2', '[8*]C(C)(C)C', '[8*]C(C)(C)C', '[3*]OC', '[8*]C(C)(C)C', '[3*]OC'] | [['[3*]OC', '[16*]c1cc2c([16*])c(c1)Cc1cccc(c1O)Cc1cc([16*])cc(c1[16*])Cc1cccc(c1O)Cc1cc([16*])cc(c1[16*])Cc1cccc(c1O)C2', ['3', '16']], ['[3*]OC', '[16*]c1cc2c([16*])c(c1)Cc1cccc(c1O)Cc1cc([16*])cc(c1[16*])Cc1cccc(c1O)Cc1cc([16*])cc(c1[16*])Cc1cccc(c1O)C2', ['3', '16']], ['[3*]OC', '[16*]c1cc2c([16*])c(c1)Cc1cccc(c1O)... |
CN1CCN(Cc2nnc3nc(N)nc(N)c3n2)CC1 | {
"ESOL (logS)": -1.498742000000001,
"LogP": -1.2733999999999988,
"Molecular Weight": 275.32000000000005,
"QED": 0.6897095212662404
} | C11H17N9 | ['[5*]N1CCN(C)CC1', '[4*]C[8*]', '[14*]c1nnc2nc(N)nc(N)c2n1'] | [['[4*]C[8*]', '[5*]N1CCN(C)CC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1nnc2nc(N)nc(N)c2n1', ['8', '14']]] |
Cc1ccc(CN2C[C@H](OCCN(C)C)[C@H]3OCCC[C@H]32)o1 | {
"ESOL (logS)": -7.057969,
"LogP": 1.8980199999999998,
"Molecular Weight": 308.4220000000001,
"QED": 0.8023048998131614
} | C17H28N2O3 | ['[14*]c1ccc(C)o1', '[4*]C[8*]', '[5*]N1C[C@H]([15*])[C@H]2OCCC[C@H]21', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N(C)C'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[5*]N1C[C@H]([15*])[C@H]2OCCC[C@H]21', ['3', '15']], ['[4*]C[8*]', '[5*]N1C[C@H]([15*])[C@H]2OCCC[C@H]21', ['4', '5']], ['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccc(C)o1', ['8', '14']]] |
Cc1cccc(-c2nnc(SCCC(N)=O)n2-c2ccccc2)c1 | {
"ESOL (logS)": -8.004741800000001,
"LogP": 3.2102200000000005,
"Molecular Weight": 338.43600000000004,
"QED": 0.7004683588986955
} | C18H18N4OS | ['[16*]c1cccc(C)c1', '[9*]n1c([14*])nnc1[14*]', '[11*]S[11*]', '[4*]CCC(N)=O', '[16*]c1ccccc1'] | [['[4*]CCC(N)=O', '[11*]S[11*]', ['4', '11']], ['[9*]n1c([14*])nnc1[14*]', '[16*]c1ccccc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']], ['[9*]n1c([14*])nnc1[14*]', '[16*]c1cccc(C)c1', ['14', '16']]] |
CCc1onc(C)c1NC(=O)C1CCN(C(=O)OC(C)(C)C)CC1 | {
"ESOL (logS)": -5.728546600000001,
"LogP": 3.131020000000002,
"Molecular Weight": 337.42000000000013,
"QED": 0.9157275695179511
} | C17H27N3O4 | ['[8*]CC', '[14*]c1onc(C)c1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[5*]N[5*]', '[14*]c1onc(C)c1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[8*]CC', '[14*]c1onc(C)c1... |
COc1cc(N)c(C(=O)N2CCOC(C)C2)cc1OC | {
"ESOL (logS)": -4.1245557999999996,
"LogP": 1.1468999999999996,
"Molecular Weight": 280.324,
"QED": 0.8406335992788463
} | C14H20N2O4 | ['[3*]OC', '[16*]c1cc([16*])c(N)cc1[16*]', '[1*]C([6*])=O', '[5*]N1CCOC(C)C1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N1CCOC(C)C1', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c(N)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(N)cc1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c(N)cc1[16*]', ['6', '16']]] |
Cc1nc(C)c(CCNC(=O)N2CCC(Cc3cnn(C)c3)C2)s1 | {
"ESOL (logS)": -6.7538138000000005,
"LogP": 2.3101400000000005,
"Molecular Weight": 347.48800000000006,
"QED": 0.9026677172412347
} | C17H25N5OS | ['[14*]c1sc(C)nc1C', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])C1', '[8*]C[8*]', '[16*]c1cnn(C)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])C1', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[14*]c1sc(C)nc1C', ['8', '14']], ['[8*]C[8*]', '[5*]N1CCC([15*])C1', ['8', '15']], ['[8*]C[8*]', '[16*]c1cnn(C)c1', ['8', '16']]] |
CCOC(=O)N1CCN([C@H]2CCCN(C(=O)CC3CC[NH+](C)CC3)C2)CC1 | {
"ESOL (logS)": -4.877323200000005,
"LogP": 0.06630000000000447,
"Molecular Weight": 381.5410000000003,
"QED": 0.7486593778337876
} | C20H37N4O3+ | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[5*]N1CCC[C@H]([15*])C1', '[1*]C(=O)C[8*]', '[15*]C1CC[NH+](C)CC1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCC[C@H]([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N1CCN([5*])CC1', '[5*]N1CCC[C@H]([15*])C1', ['5', '15']], ['[1*]C(=O)C[8*]', '[15*]C1CC[NH+](C)CC1', ['8', '15']]] |
O=C[C@H](CC(=O)O)NC(=O)CCCCCCNC(=O)c1ccc(Nc2cnc3ccccc3n2)cc1 | {
"ESOL (logS)": -14.5452206,
"LogP": 3.2121000000000004,
"Molecular Weight": 491.5480000000001,
"QED": 0.19826114364424294
} | C26H29N5O5 | ['[4*][C@H](C=O)CC(=O)O', '[5*]N[5*]', '[1*]C(=O)CCCCCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1cnc2ccccc2n1'] | [['[1*]C(=O)CCCCCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@H](C=O)CC(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CCCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cnc2ccccc2n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[... |
Cc1nonc1CC(=O)N1CCc2c([nH]c3ccccc23)C1c1ccccc1F | {
"ESOL (logS)": -6.491180200000001,
"LogP": 3.715220000000002,
"Molecular Weight": 390.41800000000006,
"QED": 0.5786111585672711
} | C22H19FN4O2 | ['[14*]c1nonc1C', '[1*]C(=O)C[8*]', '[5*]N1CCc2c([nH]c3ccccc23)C1c1ccccc1F'] | [['[1*]C(=O)C[8*]', '[5*]N1CCc2c([nH]c3ccccc23)C1c1ccccc1F', ['1', '5']], ['[1*]C(=O)C[8*]', '[14*]c1nonc1C', ['8', '14']]] |
CCCCc1nc2c(c3c1COC(C)(C)C3)C1=NC=NC(=O)C1S2 | {
"ESOL (logS)": -5.817064400000001,
"LogP": 3.107400000000002,
"Molecular Weight": 343.452,
"QED": 0.845797690206202
} | C18H21N3O2S | ['[8*]CCCC', '[14*]c1nc2c(c3c1COC(C)(C)C3)C1=NC=NC(=O)C1S2'] | [['[8*]CCCC', '[14*]c1nc2c(c3c1COC(C)(C)C3)C1=NC=NC(=O)C1S2', ['8', '14']]] |
O=C(CC1CCCN1C(=O)c1ccncc1Cl)c1ccccc1 | {
"ESOL (logS)": -6.916491800000001,
"LogP": 3.6126000000000023,
"Molecular Weight": 328.7990000000001,
"QED": 0.8054934544501287
} | C18H17ClN2O2 | ['[6*]C(=O)C[8*]', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[16*]c1ccncc1Cl', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[6*]C(=O)C[8*]', '[16*]c1ccccc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccncc1Cl', ['6', '16']], ['[6*]C(=O)C[8*]', '[5*]N1CCCC1[13*]', ['8', '13']]] |
CC(C)N(C)C(=O)C1CC(=O)N(C(C)c2ccccc2)C1 | {
"ESOL (logS)": -6.0076512,
"LogP": 2.4629000000000003,
"Molecular Weight": 288.391,
"QED": 0.853673748267227
} | C17H24N2O2 | ['[4*]C(C)C', '[5*]N([5*])C', '[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', '[8*]C([8*])C', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C(C)C', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[8*]C([8*])C', '[10*]N1CC([15*])CC1=O', ['8', '10']], ['[8*]C([8*])C', '[16*]c1ccccc1', ['8', '16']]] |
CN(C(=O)NCCCOC1CCOCC1)C1CCc2ccccc2C1 | {
"ESOL (logS)": -7.909850200000001,
"LogP": 2.771000000000001,
"Molecular Weight": 346.47100000000006,
"QED": 0.806029575614018
} | C20H30N2O3 | ['[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[3*]O[3*]', '[15*]C1CCOCC1', '[15*]C1CCc2ccccc2C1'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[15*]C1CCOCC1', ['3', '15']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])C', '[15*]C1CCc2ccccc2C1', ['5', '15']]] |
O=C1Nc2ccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)cc2C1=O | {
"ESOL (logS)": -5.005311600000001,
"LogP": 1.4714,
"Molecular Weight": 389.40800000000013,
"QED": 0.803751892412444
} | C18H16FN3O4S | ['[12*]S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2', '[5*]N1CCN([5*])CC1', '[16*]c1ccc(F)cc1'] | [['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2', ['5', '12']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc(F)cc1', ['5', '16']]] |
CCCCCCNC(=S)N/N=C/c1cccc(C(=O)O)c1 | {
"ESOL (logS)": -9.0107508,
"LogP": 2.7631000000000006,
"Molecular Weight": 307.4190000000001,
"QED": 0.2979702002014277
} | C15H21N3O2S | ['[4*]CCCCCC', '[5*]NC(=S)N/N=C/c1cccc([16*])c1', '[6*]C(=O)O'] | [['[4*]CCCCCC', '[5*]NC(=S)N/N=C/c1cccc([16*])c1', ['4', '5']], ['[6*]C(=O)O', '[5*]NC(=S)N/N=C/c1cccc([16*])c1', ['6', '16']]] |
Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c1ccc(F)cc1)O2 | {
"ESOL (logS)": -11.393668800000004,
"LogP": 2.772140000000001,
"Molecular Weight": 624.7130000000003,
"QED": 0.36503671014577654
} | C27H33FN4O8S2 | ['[12*]S(=O)(=O)c1c(C)noc1C', '[5*]N[5*]', '[10*]N1C[C@H](C)[C@@H]([13*])Oc2ccc([16*])cc2C1=O', '[8*][C@H](C)CO', '[4*]C[8*]', '[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc(F)cc1'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1c(C)noc1C', ['5', '12']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc(F)cc1', ['5', '12']], ['[5*]N[5*]', '[10*]N1C[C@H](C)[C@@H]([13*])Oc2ccc([16*])cc2C1=O', ['5', '16']], ['[8*][C@H](C)CO', '[10*]N1C[C@H](C)[C@@H]([13*])Oc2ccc([16*])cc2C1=O', ['8', ... |
O=C(NCC(=O)N(C1CC1)C1CCCc2ccccc21)C1CC1 | {
"ESOL (logS)": -6.905116600000001,
"LogP": 2.5812,
"Molecular Weight": 312.41300000000007,
"QED": 0.9082780573848914
} | C19H24N2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C1CCCc2ccccc21', '[15*]C1CC1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C1CCCc2ccccc21', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])C1CCCc2ccccc21', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']]] |
Cc1cccc(OC2CCN(C(=O)Cc3cnc(C)[nH]c3=O)CC2)c1 | {
"ESOL (logS)": -5.846269400000001,
"LogP": 1.99924,
"Molecular Weight": 341.41100000000006,
"QED": 0.9228259719280058
} | C19H23N3O3 | ['[16*]c1cccc(C)c1', '[3*]O[3*]', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C[8*]', '[16*]c1cnc(C)[nH]c1=O'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1cccc(C)c1', ['3', '16']], ['[1*]C(=O)C[8*]', '[16*]c1cnc(C)[nH]c1=O', ['8', '16']]] |
CCC1(CC)[C@@H](NC(=O)c2cc(=O)[nH]c3cc(F)ccc23)[C@H](C)[C@@H]1OC | {
"ESOL (logS)": -7.483780800000002,
"LogP": 3.2367000000000017,
"Molecular Weight": 360.4290000000001,
"QED": 0.8598642177880509
} | C20H25FN2O3 | ['[8*]CC', '[15*][C@H]1C(C)[C@H]([15*])C1([15*])[15*]', '[8*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(=O)[nH]c2cc(F)ccc12', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[15*][C@H]1C(C)[C@H]([15*])C1([15*])[15*]', ['3', '15']], ['[5*]N[5*]', '[15*][C@H]1C(C)[C@H]([15*])C1([15*])[15*]', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cc(=O)[nH]c2cc(F)ccc12', ['6', '16']], ['[8*]CC', '[15*][C@H]1C(C)[C@H]([15*])C1([15*])[15*]', ['8', '15']... |
O=C(NC1CC1)c1csc(NS(=O)(=O)c2ccccc2)n1 | {
"ESOL (logS)": -6.2398168,
"LogP": 1.8360999999999998,
"Molecular Weight": 323.399,
"QED": 0.8785341260953624
} | C13H13N3O3S2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']]] |
CC(CO)Sc1ccc(S(=O)(=O)C(F)F)cc1 | {
"ESOL (logS)": -6.318618600000001,
"LogP": 2.1558,
"Molecular Weight": 282.333,
"QED": 0.8408386883733393
} | C10H12F2O3S2 | ['[4*]C(C)CO', '[11*]S[11*]', '[16*]c1ccc(S(=O)(=O)C(F)F)cc1'] | [['[4*]C(C)CO', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[16*]c1ccc(S(=O)(=O)C(F)F)cc1', ['11', '16']]] |
COc1ccc(C(=O)COC(=O)COc2ccc(C)c(C)c2)cc1 | {
"ESOL (logS)": -8.689529,
"LogP": 3.1169400000000014,
"Molecular Weight": 328.36400000000003,
"QED": 0.5771302230203099
} | C19H20O5 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]CC([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(C)c(C)c1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(C)c(C)c1', ['3', '16']], ['[4*]CC([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CC(C)n1cc(S(=O)(=O)N(C)c2cccc3ncccc23)cn1 | {
"ESOL (logS)": -6.306059600000001,
"LogP": 2.837300000000001,
"Molecular Weight": 330.413,
"QED": 0.7375004040327002
} | C16H18N4O2S | ['[8*]C(C)C', '[9*]n1cc(S([12*])(=O)=O)cn1', '[5*]N([5*])C', '[16*]c1cccc2ncccc12'] | [['[5*]N([5*])C', '[9*]n1cc(S([12*])(=O)=O)cn1', ['5', '12']], ['[5*]N([5*])C', '[16*]c1cccc2ncccc12', ['5', '16']], ['[8*]C(C)C', '[9*]n1cc(S([12*])(=O)=O)cn1', ['8', '9']]] |
[NH3+][C@@H]1CCN(c2ncccc2-c2nc(-c3ccccn3)no2)C1 | {
"ESOL (logS)": -4.154934600000001,
"LogP": 1.0142,
"Molecular Weight": 309.35300000000007,
"QED": 0.7756293774101342
} | C16H17N6O+ | ['[5*]N1CC[C@@H]([NH3+])C1', '[14*]c1ncccc1[16*]', '[14*]c1noc([14*])n1', '[14*]c1ccccn1'] | [['[5*]N1CC[C@@H]([NH3+])C1', '[14*]c1ncccc1[16*]', ['5', '14']], ['[14*]c1noc([14*])n1', '[14*]c1ccccn1', ['14', '14']], ['[14*]c1noc([14*])n1', '[14*]c1ncccc1[16*]', ['14', '16']]] |
O=C(c1cccc(F)c1)N1CCN(Cc2ccncc2)CC1 | {
"ESOL (logS)": -5.0905448,
"LogP": 2.1787,
"Molecular Weight": 299.34900000000005,
"QED": 0.8714030845689728
} | C17H18FN3O | ['[1*]C([6*])=O', '[16*]c1cccc(F)c1', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(F)c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']]] |
COc1ccccc1C(C)NC(=O)Cc1ccc(C(=O)O)cc1 | {
"ESOL (logS)": -7.6651676,
"LogP": 2.813300000000001,
"Molecular Weight": 313.353,
"QED": 0.8596216864952736
} | C18H19NO4 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', '[6*]C(=O)O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C([8*])C', '[16*]c1ccccc1[16*]', ['8', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COc1cc(-c2nnn(Cc3ccccc3)n2)cc(OC)c1OC | {
"ESOL (logS)": -7.3623532,
"LogP": 2.4142,
"Molecular Weight": 326.35600000000017,
"QED": 0.6926062482747292
} | C17H18N4O3 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[9*]n1nnc([14*])n1', '[8*]C[8*]', '[16*]c1ccccc1', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[8*]C[8*]', '[9*]n1nnc([14*])n1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1nnc([14*])n1', '[16*]c1cc([1... |
COc1ccc(-c2cnc(SCC(=O)Nc3nc(C(C)(C)C)cs3)n2Cc2ccco2)cc1 | {
"ESOL (logS)": -11.739736200000005,
"LogP": 5.684800000000005,
"Molecular Weight": 482.63100000000026,
"QED": 0.32522388540308944
} | C24H26N4O3S2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[9*]n1c([14*])cnc1[14*]', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[8*]C(C)(C)C', '[8*]C[8*]', '[14*]c1ccco1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[8*]C[8*]', '[9*]n1c([14*])cnc1[14*]', ['8', '9']], ['[8*]C(C)(C)C', '[14*]c1csc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[14... |
CCCCN(C(=O)c1c(CC)noc1C)c1c(N)n(CCCC)c(=O)[nH]c1=O | {
"ESOL (logS)": -9.734637000000001,
"LogP": 2.22462,
"Molecular Weight": 391.47200000000015,
"QED": 0.6745818848835956
} | C19H29N5O4 | ['[4*]CCCC', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[14*]c1noc(C)c1[16*]', '[8*]CC', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', '[8*]CCCC'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1noc(C)c1[16*]', ['6', '16']], ['[8*]CCCC', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', ['8', '9']], ['[8*]CC', '[14*]c1noc(C)c1[16*]', ['8... |
O=C(c1ccnnc1)N(CCc1ccccc1)c1ccccc1 | {
"ESOL (logS)": -7.343506000000001,
"LogP": 3.366100000000002,
"Molecular Weight": 303.365,
"QED": 0.7257656056042171
} | C19H17N3O | ['[1*]C([6*])=O', '[16*]c1ccnnc1', '[5*]N([5*])[5*]', '[4*]CC[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccnnc1', ['6', '16']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COCc1c(C(=O)N(C)C(C)C)sc2cccc(F)c12 | {
"ESOL (logS)": -6.7436858000000015,
"LogP": 3.667200000000003,
"Molecular Weight": 295.379,
"QED": 0.8610885032631798
} | C15H18FNO2S | ['[3*]OC', '[4*]C[8*]', '[14*]c1sc2cccc(F)c2c1[16*]', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]C(C)C', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1sc2cccc(F)c2c1[16*]', ['6', '14']], ['[4*]C[8*]', '[14*]c1sc2cccc(F)c2c1[16*]', ['8', '16']]] |
CC[C@H](C)Oc1cccc(NC(=O)C(=O)NC2CCC(C)CC2)c1 | {
"ESOL (logS)": -7.4744518000000015,
"LogP": 3.497300000000002,
"Molecular Weight": 332.44400000000013,
"QED": 0.8110724788113658
} | C19H28N2O3 | ['[4*][C@@H](C)CC', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C([1*])=O', '[5*]N[5*]', '[15*]C1CCC(C)CC1'] | [['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*][C@@H](C)CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCC(C)CC1', ['5', '15']]] |
N#Cc1ccc(-c2noc(CCc3ccccc3F)n2)nc1 | {
"ESOL (logS)": -6.138967200000001,
"LogP": 2.9275800000000007,
"Molecular Weight": 294.289,
"QED": 0.739136645513711
} | C16H11FN4O | ['[14*]c1ccc(C#N)cn1', '[14*]c1noc([14*])n1', '[8*]CC[8*]', '[16*]c1ccccc1F'] | [['[8*]CC[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]CC[8*]', '[16*]c1ccccc1F', ['8', '16']], ['[14*]c1ccc(C#N)cn1', '[14*]c1noc([14*])n1', ['14', '14']]] |
Nc1cccc(-c2nnc(-c3ccc[nH]c3=O)o2)c1 | {
"ESOL (logS)": -3.4890268,
"LogP": 1.6741,
"Molecular Weight": 254.24900000000002,
"QED": 0.6777460273646871
} | C13H10N4O2 | ['[16*]c1cccc(N)c1', '[14*]c1nnc([14*])o1', '[16*]c1ccc[nH]c1=O'] | [['[14*]c1nnc([14*])o1', '[16*]c1cccc(N)c1', ['14', '16']], ['[14*]c1nnc([14*])o1', '[16*]c1ccc[nH]c1=O', ['14', '16']]] |
Cc1nc(CC(=O)Nc2ccccc2F)sc1C(=O)NCC(C)C | {
"ESOL (logS)": -8.039772800000001,
"LogP": 3.1576200000000014,
"Molecular Weight": 349.4310000000001,
"QED": 0.8414392926033095
} | C17H20FN3O2S | ['[14*]c1nc(C)c([14*])s1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccccc1F', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1F', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nc(C)c([14*])s1', ['6', '14']], ['[1*]C(=O)C[8*]', '[14*]c1nc(C)c([14*])s1', ['8', '14']]] |
Cc1ccsc1CN(C)C(=O)c1cc(S(C)(=O)=O)ccc1F | {
"ESOL (logS)": -6.461791400000001,
"LogP": 2.8713200000000016,
"Molecular Weight": 341.4290000000001,
"QED": 0.8036986184623743
} | C15H16FNO3S2 | ['[14*]c1sccc1C', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1cc(S(C)(=O)=O)ccc1F'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(S(C)(=O)=O)ccc1F', ['6', '16']], ['[4*]C[8*]', '[14*]c1sccc1C', ['8', '14']]] |
COc1cc(COC(=O)NCC(=O)[C@]2(O)Cc3c(O)c4c(c(O)c3[C@@H](OC3CC(N)C(O)C(C)O3)C2)C(=O)c2c(OC)cccc2C4=O)cc(OC)c1OC(=O)CCOCCOCCO | {
"ESOL (logS)": -18.580317,
"LogP": 1.2736000000000016,
"Molecular Weight": 912.8949999999999,
"QED": 0.030151990374526115
} | C44H52N2O19 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC([6*])=O', '[3*]O[C@H]1C[C@@]([15*])(O)Cc2c(O)c3c(c(O)c21)C(=O)c1c([16*])cccc1C3=O', '[13*]C1CC(N)C(O)C(C)O1', '[3*]OC', '[3*]OC', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]... | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CC[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4... |
CCC(CC)Cc1ccc(OCCCCNOC)cc1 | {
"ESOL (logS)": -11.952867800000002,
"LogP": 3.9753000000000034,
"Molecular Weight": 279.4239999999999,
"QED": 0.49082765694433605
} | C17H29NO2 | ['[8*]CC(CC)CC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CCCCNOC'] | [['[3*]O[3*]', '[4*]CCCCNOC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]CC(CC)CC', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COc1cc(NC(=O)C2CCCCC2)ccc1N1CCCCC1=O | {
"ESOL (logS)": -6.935120600000003,
"LogP": 3.7309000000000028,
"Molecular Weight": 330.42800000000017,
"QED": 0.9148871671105587
} | C19H26N2O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCCCC1', '[10*]N1CCCCC1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CCCCC1', ['6', '15']], ['[10*]N1CCCCC1=O', '[16*]c1ccc([16*])c([16*])c1', ['10', '16']]] |
CC1=N[C@@]2(CC[C@@H]3CN(Cc4ccccc4F)C[C@@H]32)C(=O)N1C | {
"ESOL (logS)": -4.5243514000000005,
"LogP": 2.2967000000000004,
"Molecular Weight": 315.39200000000005,
"QED": 0.8393928157238616
} | C18H22FN3O | ['[5*]N1C[C@H]2CC[C@@]3(N=C(C)N(C)C3=O)[C@H]2C1', '[4*]C[8*]', '[16*]c1ccccc1F'] | [['[4*]C[8*]', '[5*]N1C[C@H]2CC[C@@]3(N=C(C)N(C)C3=O)[C@H]2C1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
C/C(=N\NC(=O)c1cc(C2CC2)n[nH]1)c1ccc(C)cc1 | {
"ESOL (logS)": -5.952749000000001,
"LogP": 2.7495200000000013,
"Molecular Weight": 282.347,
"QED": 0.6683810789589347
} | C16H18N4O | ['[6*]C(=O)N/N=C(\\C)c1ccc(C)cc1', '[14*]c1cc([14*])[nH]n1', '[15*]C1CC1'] | [['[6*]C(=O)N/N=C(\\C)c1ccc(C)cc1', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[14*]c1cc([14*])[nH]n1', '[15*]C1CC1', ['14', '15']]] |
CCNC(=O)CN1CC(C)(C)C(Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O | {
"ESOL (logS)": -7.0541514,
"LogP": 2.3289799999999996,
"Molecular Weight": 383.37000000000006,
"QED": 0.8461176148902371
} | C18H20F3N3O3 | ['[4*]CC', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[10*]N1CC(C)(C)C([15*])C1=O', '[3*]O[3*]', '[16*]c1ccc(C#N)c([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[10*]N1CC(C)(C)C([15*])C1=O', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc(C#N)c([16*])c1', ['3', '16']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[10*]N1CC(C)(C)C([15*])C1=O', ['8', '10']], ['[8*]C(F)(F)F', '[16*]c1ccc(C#N)c([16*])c1', ['8', '16']... |
Cn1cc(C(=O)CSc2ncc3ccccn23)cn1 | {
"ESOL (logS)": -5.3794286,
"LogP": 2.0427999999999997,
"Molecular Weight": 272.333,
"QED": 0.5385400109443248
} | C13H12N4OS | ['[16*]c1cnn(C)c1', '[4*]CC([6*])=O', '[11*]S[11*]', '[14*]c1ncc2ccccn12'] | [['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[16*]c1cnn(C)c1', ['6', '16']], ['[11*]S[11*]', '[14*]c1ncc2ccccn12', ['11', '14']]] |
COc1ccc(NS(=O)(=O)c2cn(C)cn2)cc1N1CCN(C)CC1 | {
"ESOL (logS)": -5.896064800000001,
"LogP": 0.9812999999999998,
"Molecular Weight": 365.45900000000023,
"QED": 0.8509430201139986
} | C16H23N5O3S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[12*]S(=O)(=O)c1cn(C)cn1', '[5*]N1CCN(C)CC1'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cn(C)cn1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N1CCN(C)CC1', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']]] |
COc1ccccc1CNC(=O)NCCS(=O)(=O)c1ccccc1 | {
"ESOL (logS)": -8.0242578,
"LogP": 1.9683000000000002,
"Molecular Weight": 348.42400000000004,
"QED": 0.8011008352651263
} | C17H20N2O4S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCS(=O)(=O)c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCS(=O)(=O)c1ccccc1', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
O=C(NCc1ccco1)c1ccc(-c2noc(C3CC3)n2)cc1 | {
"ESOL (logS)": -7.038125000000001,
"LogP": 3.1370000000000013,
"Molecular Weight": 309.325,
"QED": 0.7827405124033755
} | C17H15N3O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[16*]c1ccc([16*])cc1', '[14*]c1noc([14*])n1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[14*]c1noc([14*])n1', '[15*]C1CC1', ['14', '15']], ['[14*]c1noc([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CCOC(=O)N1CCN(C(=O)c2ccc(Cl)cc2)CC1 | {
"ESOL (logS)": -4.382083800000001,
"LogP": 2.2543000000000006,
"Molecular Weight": 296.7540000000001,
"QED": 0.8409235115597636
} | C14H17ClN2O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1', ['6', '16']]] |
O=C(CCc1c[nH]c2ccccc12)N1CCN(c2noc3ccccc23)CC1 | {
"ESOL (logS)": -7.0535678000000015,
"LogP": 3.5905000000000022,
"Molecular Weight": 374.44400000000013,
"QED": 0.5928416408311261
} | C22H22N4O2 | ['[1*]C(=O)CC[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N1CCN([5*])CC1', '[14*]c1noc2ccccc12'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1noc2ccccc12', ['5', '14']], ['[1*]C(=O)CC[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']]] |
Cc1ccc(NC(=O)CNC(=O)c2ccccc2Cl)c(O)c1 | {
"ESOL (logS)": -6.095499600000001,
"LogP": 2.722520000000001,
"Molecular Weight": 318.76000000000005,
"QED": 0.758414353434319
} | C16H15ClN2O3 | ['[16*]c1ccc(C)cc1O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1O', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1Cl', ['6', '16']]] |
COc1ccc(-c2ncc(C(=O)NC(C)(C)c3nccs3)s2)cc1 | {
"ESOL (logS)": -7.789140200000001,
"LogP": 3.9403000000000024,
"Molecular Weight": 359.476,
"QED": 0.7493081848736112
} | C17H17N3O2S2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1cnc([14*])s1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])(C)C', '[14*]c1nccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C([8*])(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cnc([14*])s1', ['6', '14']], ['[4*]C([8*])(C)C', '[14*]c1nccs1', ['8', '14']], ['[14*]c1cnc([14*])s1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CCOc1ccc(-c2ccc(CCCc3nn(-c4cccc(C(F)(F)F)c4)c(=O)n3-c3ccccc3F)cc2)cc1CC(=O)O | {
"ESOL (logS)": -15.800609000000005,
"LogP": 7.049200000000006,
"Molecular Weight": 619.6150000000001,
"QED": 0.1602770128782028
} | C34H29F4N3O4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[16*]c1ccc([16*])cc1', '[8*]CCC[8*]', '[9*]n1nc([14*])n([9*])c1=O', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F', '[16*]c1ccccc1F', '[8*]CC(=O)O'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[8*]CCC[8*]', '[9*]n1nc([14*])n([9*])c1=O', ['8', '14']], ['[8*]CCC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']], ['[8*]CC(=O)O', '[16*]c1ccc([16*])c([16*])c1', ['8', '... |
NC(=O)c1oc2cccc(Br)c2c1N | {
"ESOL (logS)": -3.0135721999999996,
"LogP": 1.8763999999999998,
"Molecular Weight": 255.07099999999994,
"QED": 0.8154955612216608
} | C9H7BrN2O2 | ['[6*]C(N)=O', '[14*]c1oc2cccc(Br)c2c1N'] | [['[6*]C(N)=O', '[14*]c1oc2cccc(Br)c2c1N', ['6', '14']]] |
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