smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CSc1ccc(CNC(=O)C2COc3ccccc3C2)cc1 | {
"ESOL (logS)": -6.543096400000001,
"LogP": 3.2760000000000016,
"Molecular Weight": 313.422,
"QED": 0.8804809846764955
} | C18H19NO2S | ['[11*]SC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1COc2ccccc2C1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1COc2ccccc2C1', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[11*]SC', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
NC(=O)CSc1nc2scc(-c3ccco3)c2c(=O)n1-c1ccccc1 | {
"ESOL (logS)": -7.4587128000000025,
"LogP": 3.284600000000002,
"Molecular Weight": 383.4540000000001,
"QED": 0.42176308705484566
} | C18H13N3O3S2 | ['[4*]CC(N)=O', '[11*]S[11*]', '[9*]n1c([14*])nc2scc([16*])c2c1=O', '[14*]c1ccco1', '[16*]c1ccccc1'] | [['[4*]CC(N)=O', '[11*]S[11*]', ['4', '11']], ['[9*]n1c([14*])nc2scc([16*])c2c1=O', '[16*]c1ccccc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nc2scc([16*])c2c1=O', ['11', '14']], ['[14*]c1ccco1', '[9*]n1c([14*])nc2scc([16*])c2c1=O', ['14', '16']]] |
Cc1cc(C)nc(C(C#N)C(=O)c2ccc(CN3CCCC3=O)cc2)n1 | {
"ESOL (logS)": -7.074846800000001,
"LogP": 2.7059200000000008,
"Molecular Weight": 348.4060000000001,
"QED": 0.7754395139946769
} | C20H20N4O2 | ['[14*]c1nc(C)cc(C)n1', '[6*]C(=O)C([8*])C#N', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[10*]N1CCCC1=O'] | [['[6*]C(=O)C([8*])C#N', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C[8*]', '[10*]N1CCCC1=O', ['8', '10']], ['[6*]C(=O)C([8*])C#N', '[14*]c1nc(C)cc(C)n1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1ccc(C)c(/N=N/c2c(C)c(C#N)c(=O)n(CC(C)C)c2[O-])c1 | {
"ESOL (logS)": -6.883749800000002,
"LogP": 3.7902400000000025,
"Molecular Weight": 337.4030000000001,
"QED": 0.7942532055671708
} | C19H21N4O2- | ['[9*]n1c([O-])c(/N=N/c2cc(C)ccc2C)c(C)c(C#N)c1=O', '[8*]CC(C)C'] | [['[8*]CC(C)C', '[9*]n1c([O-])c(/N=N/c2cc(C)ccc2C)c(C)c(C#N)c1=O', ['8', '9']]] |
CN(C)c1ncncc1N1CCC(C(=O)NC2CCCCC2)CC1 | {
"ESOL (logS)": -5.850053800000001,
"LogP": 2.2078999999999995,
"Molecular Weight": 331.4640000000002,
"QED": 0.9164175618105468
} | C18H29N5O | ['[5*]N(C)C', '[14*]c1ncncc1[16*]', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N(C)C', '[14*]c1ncncc1[16*]', ['5', '14']], ['[5*]N1CCC([15*])CC1', '[14*]c1ncncc1[16*]', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
O=C(c1ccccc1)N1CC2CCC(C1)N(C(=O)CC1CCCC1)C2 | {
"ESOL (logS)": -6.136732400000001,
"LogP": 3.329900000000002,
"Molecular Weight": 340.46700000000016,
"QED": 0.8467019581362483
} | C21H28N2O2 | ['[1*]C([6*])=O', '[16*]c1ccccc1', '[5*]N1CC2CCC(C1)N([5*])C2', '[1*]C(=O)C[8*]', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CC2CCC(C1)N([5*])C2', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CC2CCC(C1)N([5*])C2', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[1*]C(=O)C[8*]', '[15*]C1CCCC1', ['8', '15']]] |
Cn1c(=O)c(C#N)c(O)c2cc3ccccc3nc21 | {
"ESOL (logS)": -2.0500264,
"LogP": 1.6639799999999998,
"Molecular Weight": 251.245,
"QED": 0.6161661188364197
} | C14H9N3O2 | ['Cn1c(=O)c(C#N)c(O)c2cc3ccccc3nc21'] | [] |
COCCCCC(=O)Nc1cncc(Cl)c1Cl | {
"ESOL (logS)": -7.7148042000000006,
"LogP": 3.143600000000001,
"Molecular Weight": 277.151,
"QED": 0.8125197862186444
} | C11H14Cl2N2O2 | ['[3*]OC', '[1*]C(=O)CCCC[4*]', '[5*]N[5*]', '[16*]c1cncc(Cl)c1Cl'] | [['[1*]C(=O)CCCC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)CCCC[4*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1cncc(Cl)c1Cl', ['5', '16']]] |
Clc1ccc2c(NCCCN3CCN(CCCNCc4cccc(Oc5ccccc5)c4)CC3)ccnc2c1 | {
"ESOL (logS)": -16.262086600000004,
"LogP": 6.280000000000006,
"Molecular Weight": 544.1430000000001,
"QED": 0.19353416737815285
} | C32H38ClN5O | ['[16*]c1ccnc2cc(Cl)ccc12', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', '[4*]CCC[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5'... |
Cc1ccc(S(C)(=O)=O)cc1NC(=O)NCCO | {
"ESOL (logS)": -4.3491827999999995,
"LogP": 0.5123199999999999,
"Molecular Weight": 272.32599999999996,
"QED": 0.7439638421600968
} | C11H16N2O4S | ['[16*]c1cc(S(C)(=O)=O)ccc1C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCO'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(S(C)(=O)=O)ccc1C', ['5', '16']]] |
CC(=O)Nc1ccc2cc(C#N)c(=O)[nH]c2n1 | {
"ESOL (logS)": -2.0734115999999996,
"LogP": 0.7531799999999997,
"Molecular Weight": 228.21099999999998,
"QED": 0.7519221289598436
} | C11H8N4O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[14*]c1ccc2cc(C#N)c(=O)[nH]c2n1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc2cc(C#N)c(=O)[nH]c2n1', ['5', '14']]] |
Cc1ccccc1OCCNC(=O)NCC(F)(F)F | {
"ESOL (logS)": -6.3970512,
"LogP": 2.2353199999999998,
"Molecular Weight": 276.258,
"QED": 0.8102630929600516
} | C12H15F3N2O2 | ['[16*]c1ccccc1C', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1C', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC(F)(F)F', '[5*]N[5*]', ['4', '5']]] |
N#Cc1cccnc1NCCNC(=O)CC1C=CCC1 | {
"ESOL (logS)": -6.7178216,
"LogP": 1.83768,
"Molecular Weight": 270.336,
"QED": 0.6104692334842354
} | C15H18N4O | ['[14*]c1ncccc1C#N', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[15*]C1C=CCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncccc1C#N', ['5', '14']], ['[1*]C(=O)C[8*]', '[15*]C1C=CCC1', ['8', '15']]] |
CC(Oc1ccccc1)C(=O)NCC1CCN(c2cnccn2)CC1 | {
"ESOL (logS)": -7.4289684,
"LogP": 2.2767,
"Molecular Weight": 340.427,
"QED": 0.8737024973160878
} | C19H24N4O2 | ['[1*]C(=O)C([4*])C', '[3*]O[3*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[14*]c1cnccn1'] | [['[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*]c1ccccc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[14*]c1cnccn1', ['5', '14']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
CC(C(=O)NCc1ccccc1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21 | {
"ESOL (logS)": -8.027598800000003,
"LogP": 3.4398000000000017,
"Molecular Weight": 427.50400000000013,
"QED": 0.6125435879384423
} | C26H25N3O3 | ['[1*]C(=O)C(C)C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]NC1C(=O)N(C)c2ccccc2-c2ccccc21'] | [['[1*]C(=O)C(C)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(C)C([1*])=O', '[5*]NC1C(=O)N(C)c2ccccc2-c2ccccc21', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc(CCN(CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)C2CC2)cc1OC | {
"ESOL (logS)": -16.328202200000003,
"LogP": 5.625680000000006,
"Molecular Weight": 480.6490000000003,
"QED": 0.3493888317063955
} | C29H40N2O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]CC[8*]', '[5*]N([5*])[5*]', '[4*]CCCC([8*])(C#N)C(C)C', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[15*]C1CC1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCC([8*])(C#N)C(C)C', '[5*]N([5*])[5*]', ... |
Cn1c(NC(=O)c2sc3ccccc3c2Cl)cc(=O)n(C)c1=O | {
"ESOL (logS)": -4.415525800000001,
"LogP": 2.2044000000000006,
"Molecular Weight": 349.7990000000001,
"QED": 0.7704985245396564
} | C15H12ClN3O3S | ['[14*]c1cc(=O)n(C)c(=O)n1C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1sc2ccccc2c1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc(=O)n(C)c(=O)n1C', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1sc2ccccc2c1Cl', ['6', '14']]] |
CC(C)(C)c1ccc(C(=O)NCc2ccccn2)c(N)n1 | {
"ESOL (logS)": -4.8674196,
"LogP": 2.2862999999999998,
"Molecular Weight": 284.363,
"QED": 0.9057575618959567
} | C16H20N4O | ['[8*]C(C)(C)C', '[14*]c1ccc([16*])c(N)n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])c(N)n1', ['6', '16']], ['[8*]C(C)(C)C', '[14*]c1ccc([16*])c(N)n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
S=C(N/N=C/c1ccc(Cl)cc1)Nc1ccccc1 | {
"ESOL (logS)": -5.8988192,
"LogP": 3.6605000000000016,
"Molecular Weight": 289.791,
"QED": 0.5142392968096876
} | C14H12ClN3S | ['[5*]NC(=S)N/N=C/c1ccc(Cl)cc1', '[16*]c1ccccc1'] | [['[5*]NC(=S)N/N=C/c1ccc(Cl)cc1', '[16*]c1ccccc1', ['5', '16']]] |
O[C@H](Cc1ccc(Br)cc1)CN1C2CCC1CC(c1ccccc1)C2 | {
"ESOL (logS)": -8.824985000000003,
"LogP": 4.763100000000004,
"Molecular Weight": 400.3600000000001,
"QED": 0.7822472484656642
} | C22H26BrNO | ['[4*]C[C@H](O)C[8*]', '[16*]c1ccc(Br)cc1', '[5*]N1C2CCC1CC([15*])C2', '[16*]c1ccccc1'] | [['[4*]C[C@H](O)C[8*]', '[5*]N1C2CCC1CC([15*])C2', ['4', '5']], ['[4*]C[C@H](O)C[8*]', '[16*]c1ccc(Br)cc1', ['8', '16']], ['[5*]N1C2CCC1CC([15*])C2', '[16*]c1ccccc1', ['15', '16']]] |
C=CCNc1ncnc2c1cnn2-c1cccc(C)c1 | {
"ESOL (logS)": -5.763730600000001,
"LogP": 2.721820000000001,
"Molecular Weight": 265.32,
"QED": 0.7368724860597956
} | C15H15N5 | ['[4*]CC=C', '[5*]N[5*]', '[9*]n1ncc2c([14*])ncnc21', '[16*]c1cccc(C)c1'] | [['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1ncc2c([14*])ncnc21', ['5', '14']], ['[9*]n1ncc2c([14*])ncnc21', '[16*]c1cccc(C)c1', ['9', '16']]] |
CCOC(=O)C1=C(CC)N(C)C(=O)NC1c1cccc(OC)c1OC | {
"ESOL (logS)": -7.699146800000001,
"LogP": 2.6271000000000013,
"Molecular Weight": 348.3990000000001,
"QED": 0.7998682185187901
} | C18H24N2O5 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C1=C(CC)N(C)C(=O)NC1[13*]', '[16*]c1cccc([16*])c1[16*]', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)C1=C(CC)N(C)C(=O)NC1[13*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[1*]C(=O)C1=C(CC)N(C)C(=O)NC1[13*]', '[16*]c1cccc([16*])c1[16*]', ['13', '16']]] |
C[C@@H](CCc1ccc(O)cc1O)O[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O | {
"ESOL (logS)": -6.335854200000002,
"LogP": -2.940399999999998,
"Molecular Weight": 506.50100000000015,
"QED": 0.1638538353696117
} | C22H34O13 | ['[4*][C@@H](C)CC[8*]', '[16*]c1ccc(O)cc1O', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H](O)[C@H]1O', '[8*]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@@H](C)CC[8*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H](O)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[13*][C@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H](O)[C@H]1O', ['3', '15']], ['[8*]CO', '[13*][C... |
O=C(Cc1ncc[nH]1)c1ccc(Cl)cc1Cl | {
"ESOL (logS)": -5.423041800000001,
"LogP": 3.1419000000000015,
"Molecular Weight": 255.104,
"QED": 0.8560592976971565
} | C11H8Cl2N2O | ['[6*]C(=O)C[8*]', '[14*]c1ncc[nH]1', '[16*]c1ccc(Cl)cc1Cl'] | [['[6*]C(=O)C[8*]', '[16*]c1ccc(Cl)cc1Cl', ['6', '16']], ['[6*]C(=O)C[8*]', '[14*]c1ncc[nH]1', ['8', '14']]] |
Cc1ccc(Sc2ccc(N)cc2C#N)cc1 | {
"ESOL (logS)": -4.814115200000001,
"LogP": 3.600100000000001,
"Molecular Weight": 240.33100000000002,
"QED": 0.8158302595229473
} | C14H12N2S | ['[16*]c1ccc(C)cc1', '[11*]S[11*]', '[16*]c1ccc(N)cc1C#N'] | [['[11*]S[11*]', '[16*]c1ccc(C)cc1', ['11', '16']], ['[11*]S[11*]', '[16*]c1ccc(N)cc1C#N', ['11', '16']]] |
Cc1ccc2c(c1)NC(=O)C(CC(=O)NCCCN1CCN(c3cc(C)ccc3C)CC1)O2 | {
"ESOL (logS)": -9.260489400000003,
"LogP": 3.029960000000001,
"Molecular Weight": 450.5830000000003,
"QED": 0.6346576946795065
} | C26H34N4O3 | ['[13*]C1Oc2ccc(C)cc2NC1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1cc(C)ccc1C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1cc(C)ccc1C', ['5', '16']], ['[1*]C(=O)C[8*]', '[13*]C1Oc2ccc(C)cc2NC1=O', ['8', '13']]] |
CNS(=O)(=O)c1ccc(C(=O)NCC2(c3ccccc3)CC2)cc1 | {
"ESOL (logS)": -7.3809722,
"LogP": 2.0563000000000002,
"Molecular Weight": 344.4360000000001,
"QED": 0.8421306262633039
} | C18H20N2O3S | ['[5*]NC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1([15*])CC1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]NC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[15*]C1([15*])CC1', ['8', '15']], ['[15*]C1([15*])CC1', '[16*]c1ccccc1', ['15', '16']]] |
Cc1ccccc1-n1nnnc1SCC(=O)NCc1ccco1 | {
"ESOL (logS)": -7.0366856,
"LogP": 1.9722199999999996,
"Molecular Weight": 329.3850000000001,
"QED": 0.6959739045897705
} | C15H15N5O2S | ['[16*]c1ccccc1C', '[9*]n1nnnc1[14*]', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[9*]n1nnnc1[14*]', '[16*]c1ccccc1C', ['9', '16']], ['[11*]S[11*]', '[9*]n1nnnc1[14*]', ['11', '14']]] |
CCc1nnc(NC(=O)c2ccc(COc3ccc(C)cc3)o2)s1 | {
"ESOL (logS)": -8.362058200000002,
"LogP": 3.8332200000000025,
"Molecular Weight": 343.408,
"QED": 0.7357680219554213
} | C17H17N3O3S | ['[8*]CC', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([14*])o1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc(C)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[8*]CC', '[14*]c1nnc([14*])s1', ['8', '14']], ['[4*]C[8*]', '[14*]c1ccc([14*])o... |
CCOc1ccc(C(=O)Nc2cc(C(=O)OC)ccc2C)cc1OC | {
"ESOL (logS)": -8.180918400000001,
"LogP": 3.441220000000002,
"Molecular Weight": 343.3790000000001,
"QED": 0.8134423293739487
} | C19H21NO5 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', '[1*]C([6*])=O', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1c... |
COC(=O)c1cccc(-c2cn3c(n2)sc2ccccc23)c1 | {
"ESOL (logS)": -5.423482400000001,
"LogP": 4.002600000000002,
"Molecular Weight": 308.362,
"QED": 0.525651008183416
} | C17H12N2O2S | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[14*]c1cn2c(n1)sc1ccccc12'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[14*]c1cn2c(n1)sc1ccccc12', '[16*]c1cccc([16*])c1', ['14', '16']]] |
Cl.O=C(COc1ccc2c(c1)CN[C@H](C(=O)NCCc1ccccc1)C2)NO | {
"ESOL (logS)": -7.8029224,
"LogP": 1.3658,
"Molecular Weight": 405.8820000000002,
"QED": 0.4115814204552407
} | C20H24ClN3O4 | ['Cl', '[4*]CC(=O)NO', '[3*]O[3*]', '[13*][C@@H]1Cc2ccc([16*])cc2CN1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(=O)NO', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1Cc2ccc([16*])cc2CN1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*][C@@H]1Cc2ccc([16*])cc2CN1', ['6', '13']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc(C2CCCN(C(=O)c3ccc(C(=O)O)c(-n4c(C)ccc4C)c3)C2)cc1 | {
"ESOL (logS)": -8.928690200000004,
"LogP": 4.820740000000004,
"Molecular Weight": 432.5200000000002,
"QED": 0.627411840507256
} | C26H28N2O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', '[6*]C(=O)O', '[9*]n1c(C)ccc1C'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[6*]C(=O)O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[9*]n1c(C)ccc1C', '[16*]c1ccc([16*])c([16*])c1', ['9', '16']], ['[5*]N1CCCC([15*])C1', '[16... |
O=C(Nc1ccc(-c2ccc(=O)[nH]n2)cc1)c1ccccc1 | {
"ESOL (logS)": -5.2303180000000005,
"LogP": 2.6892000000000005,
"Molecular Weight": 291.31,
"QED": 0.7787461509402066
} | C17H13N3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[14*]c1ccc(=O)[nH]n1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[14*]c1ccc(=O)[nH]n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CN(C(=O)OC(C)(C)C)C1CCCNC1 | {
"ESOL (logS)": -2.6560547999999997,
"LogP": 1.6053,
"Molecular Weight": 214.30899999999994,
"QED": 0.7206625260091778
} | C11H22N2O2 | ['[5*]N([5*])C', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[15*]C1CCCNC1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[5*]N([5*])C', '[15*]C1CCCNC1', ['5', '15']]] |
CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCN(Cc3ccc(O)cc3)C2)cc1 | {
"ESOL (logS)": -11.977808800000004,
"LogP": 3.3980000000000024,
"Molecular Weight": 546.6240000000003,
"QED": 0.2456267663196472
} | C30H34N4O6 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[5*]N1CC[C@H]([15*])C1', '[4*]C[8*]', '[16*]c1ccc(O)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CC[C@H]([15*])C... |
CN(C)c1cc[n+](Cc2ccc(-c3ccc(CNc4cccc(O)c4)cc3)cc2)cc1.[Br-] | {
"ESOL (logS)": -9.039332,
"LogP": 2.077099999999999,
"Molecular Weight": 490.44500000000005,
"QED": 0.3901071078582619
} | C27H28BrN3O | ['[5*]N(C)C', '[8*]C[n+]1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1cccc(O)c1', '[Br-]'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N(C)C', '[8*]C[n+]1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc(O)c1', ['5', '16']], ['[8*]C[n+]1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', ['16', '1... |
CCCCSc1nnc2n(C)c(=O)c3ccccc3n12 | {
"ESOL (logS)": -5.750173200000001,
"LogP": 2.4734000000000007,
"Molecular Weight": 288.37600000000003,
"QED": 0.5464821355217948
} | C14H16N4OS | ['[4*]CCCC', '[11*]S[11*]', '[14*]c1nnc2n(C)c(=O)c3ccccc3n12'] | [['[4*]CCCC', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nnc2n(C)c(=O)c3ccccc3n12', ['11', '14']]] |
CNc1ncnc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@@]1(C)O | {
"ESOL (logS)": -2.3207017999999993,
"LogP": -1.1304000000000003,
"Molecular Weight": 295.29900000000004,
"QED": 0.5602650730108414
} | C12H17N5O4 | ['[5*]NC', '[9*]n1cnc2c([14*])ncnc21', '[13*]C1O[C@H]([13*])[C@@H](O)[C@@]1(C)O', '[8*]CO'] | [['[5*]NC', '[9*]n1cnc2c([14*])ncnc21', ['5', '14']], ['[8*]CO', '[13*]C1O[C@H]([13*])[C@@H](O)[C@@]1(C)O', ['8', '13']], ['[9*]n1cnc2c([14*])ncnc21', '[13*]C1O[C@H]([13*])[C@@H](O)[C@@]1(C)O', ['9', '13']]] |
COc1ccc(-c2nccnc2CC2CCN(C(C)=O)CC2)cc1 | {
"ESOL (logS)": -6.414070400000001,
"LogP": 2.9532000000000016,
"Molecular Weight": 325.4120000000001,
"QED": 0.8670809011625313
} | C19H23N3O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1nccnc1[14*]', '[8*]C[8*]', '[5*]N1CCC([15*])CC1', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]C[8*]', '[14*]c1nccnc1[14*]', ['8', '14']], ['[8*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[14*]c1nccnc1[14*]', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
O=S(=O)(CCCc1nc2ccccc2o1)c1nccs1 | {
"ESOL (logS)": -6.751184800000001,
"LogP": 2.690800000000001,
"Molecular Weight": 308.384,
"QED": 0.7242821732938926
} | C13H12N2O3S2 | ['[8*]CCCS(=O)(=O)c1nccs1', '[14*]c1nc2ccccc2o1'] | [['[8*]CCCS(=O)(=O)c1nccs1', '[14*]c1nc2ccccc2o1', ['8', '14']]] |
[N-]=[N+]=Nc1cc2ccc1Oc1cc(cc(Br)c1O)CCNC(=O)CC2 | {
"ESOL (logS)": -5.515094200000003,
"LogP": 4.493700000000003,
"Molecular Weight": 403.23600000000016,
"QED": 0.41602042999361705
} | C17H15BrN4O3 | ['[N-]=[N+]=Nc1cc2ccc1Oc1cc(cc(Br)c1O)CCNC(=O)CC2'] | [] |
O=C(O)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)C1c1ccccc1 | {
"ESOL (logS)": -9.486299000000002,
"LogP": 3.783100000000003,
"Molecular Weight": 399.8300000000001,
"QED": 0.6906175193224137
} | C21H18ClNO5 | ['[8*]CCCC(=O)O', '[6*]C(=O)C1=C(O)C(=O)N([10*])C1[13*]', '[16*]c1ccc(Cl)cc1', '[16*]c1ccccc1'] | [['[6*]C(=O)C1=C(O)C(=O)N([10*])C1[13*]', '[16*]c1ccc(Cl)cc1', ['6', '16']], ['[8*]CCCC(=O)O', '[6*]C(=O)C1=C(O)C(=O)N([10*])C1[13*]', ['8', '10']], ['[6*]C(=O)C1=C(O)C(=O)N([10*])C1[13*]', '[16*]c1ccccc1', ['13', '16']]] |
Oc1cccc(Cn2ccnc2-c2ccc(F)c(F)c2)c1 | {
"ESOL (logS)": -5.827728200000001,
"LogP": 3.582200000000002,
"Molecular Weight": 286.281,
"QED": 0.7988117588731318
} | C16H12F2N2O | ['[16*]c1cccc(O)c1', '[8*]C[8*]', '[9*]n1ccnc1[14*]', '[16*]c1ccc(F)c(F)c1'] | [['[8*]C[8*]', '[9*]n1ccnc1[14*]', ['8', '9']], ['[8*]C[8*]', '[16*]c1cccc(O)c1', ['8', '16']], ['[9*]n1ccnc1[14*]', '[16*]c1ccc(F)c(F)c1', ['14', '16']]] |
CCc1nc(NCCc2ccccc2)c2c3c(sc2n1)CCCC3 | {
"ESOL (logS)": -8.318323400000004,
"LogP": 4.787100000000003,
"Molecular Weight": 337.4920000000002,
"QED": 0.7273914196034487
} | C20H23N3S | ['[8*]CC', '[14*]c1nc([14*])c2c3c(sc2n1)CCCC3', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c2c3c(sc2n1)CCCC3', ['5', '14']], ['[8*]CC', '[14*]c1nc([14*])c2c3c(sc2n1)CCCC3', ['8', '14']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1c(C(C)O)cc2c(c1C)OCCC2NC(=O)C(C)(C)C | {
"ESOL (logS)": -4.989454800000002,
"LogP": 3.342640000000002,
"Molecular Weight": 305.41800000000006,
"QED": 0.8807440391752148
} | C18H27NO3 | ['[5*]NC1CCOc2c1cc([16*])c(C)c2C', '[8*]C(C)O', '[1*]C(=O)C(C)(C)C'] | [['[1*]C(=O)C(C)(C)C', '[5*]NC1CCOc2c1cc([16*])c(C)c2C', ['1', '5']], ['[8*]C(C)O', '[5*]NC1CCOc2c1cc([16*])c(C)c2C', ['8', '16']]] |
Cn1c(=O)c(=O)n(C2CCCC2)c2nc(N/N=C/c3ccc(O)c(Br)c3)ncc21 | {
"ESOL (logS)": -6.5089068,
"LogP": 2.519399999999999,
"Molecular Weight": 459.3040000000001,
"QED": 0.3522156664669546
} | C19H19BrN6O3 | ['[9*]n1c(=O)c(=O)n(C)c2cnc(N/N=C/c3ccc(O)c(Br)c3)nc21', '[15*]C1CCCC1'] | [['[9*]n1c(=O)c(=O)n(C)c2cnc(N/N=C/c3ccc(O)c(Br)c3)nc21', '[15*]C1CCCC1', ['9', '15']]] |
Cc1[nH]nc2c1NC(c1ccc(OC(C)C#N)cc1)NC2=O | {
"ESOL (logS)": -4.5491246,
"LogP": 1.8630999999999998,
"Molecular Weight": 297.31800000000004,
"QED": 0.80211335774752
} | C15H15N5O2 | ['[13*]C1NC(=O)c2n[nH]c(C)c2N1', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C(C)C#N'] | [['[3*]O[3*]', '[4*]C(C)C#N', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[13*]C1NC(=O)c2n[nH]c(C)c2N1', '[16*]c1ccc([16*])cc1', ['13', '16']]] |
COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3ccc(F)c(F)c3)C(=O)O2)cc1F | {
"ESOL (logS)": -15.334055600000003,
"LogP": 3.873000000000002,
"Molecular Weight": 649.6880000000003,
"QED": 0.2881361419833332
} | C31H34F3N3O7S | ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c(F)c1', '[5*]N([5*])[5*]', '[4*]CC(C)C', '[4*]C[C@@H](O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([6*])=O', '[10*]N1C[C@@H]([13*])OC1=O', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c(F)c1', ['3', '16']], ['[4*]CC(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[C@@H](O)[C@@H]([4*])C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[C@@H](O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1... |
C[C@@]12CC[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)O)[C@H]4C[C@H](O)[C@]3(C/C1=N\O)C2 | {
"ESOL (logS)": -4.599970200000001,
"LogP": 3.6750000000000016,
"Molecular Weight": 349.4710000000001,
"QED": 0.4974712115097282
} | C20H31NO4 | ['[15*][C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@@]3(C/C4=N\\O)[C@@H](O)C[C@@H]21', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[15*][C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@@]3(C/C4=N\\O)[C@@H](O)C[C@@H]21', ['6', '15']]] |
Cc1cc(Nc2[nH]nc(N)c2C#N)ccc1F | {
"ESOL (logS)": -3.5861118,
"LogP": 2.0546999999999995,
"Molecular Weight": 231.23399999999998,
"QED": 0.7373109094899515
} | C11H10FN5 | ['[16*]c1ccc(F)c(C)c1', '[5*]N[5*]', '[14*]c1[nH]nc(N)c1C#N'] | [['[5*]N[5*]', '[14*]c1[nH]nc(N)c1C#N', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(F)c(C)c1', ['5', '16']]] |
Cc1ccc([C@@H](C)NC(=O)c2cnn(-c3ccncc3)c2C)s1 | {
"ESOL (logS)": -6.5929182000000015,
"LogP": 3.4366400000000015,
"Molecular Weight": 326.42500000000007,
"QED": 0.7987857665721038
} | C17H18N4OS | ['[14*]c1ccc(C)s1', '[4*][C@@H]([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1ncc([16*])c1C', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1C', ['6', '16']], ['[4*][C@@H]([8*])C', '[14*]c1ccc(C)s1', ['8', '14']], ['[9*]n1ncc([16*])c1C', '[16*]c1ccncc1', ['9', '16']]] |
CC(=O)Nc1ccc(Sc2ncccc2C(=O)Nc2ccc(OC(F)(F)F)cc2)cn1 | {
"ESOL (logS)": -9.516614200000001,
"LogP": 4.737100000000002,
"Molecular Weight": 448.42600000000004,
"QED": 0.5660779381787501
} | C20H15F3N4O3S | ['[1*]C(C)=O', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[11*]S[11*]', '[14*]c1ncccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]OC(F)(F)F'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']], ['[11*]S[11*]', '[14... |
C[C@@H](CCO)Oc1ccc2cc(NC(=O)C3CC3)ncc2c1 | {
"ESOL (logS)": -7.4680096,
"LogP": 2.7330000000000005,
"Molecular Weight": 300.358,
"QED": 0.8602042981938509
} | C17H20N2O3 | ['[4*][C@@H](C)CCO', '[3*]O[3*]', '[14*]c1cc2ccc([16*])cc2cn1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*][C@@H](C)CCO', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc2ccc([16*])cc2cn1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc2ccc([16*])cc2cn1', ['5', '14']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']]] |
Cc1nc(N2CCN(c3cccc(N)c3)CC2)sc1C | {
"ESOL (logS)": -4.393510200000001,
"LogP": 2.6687400000000006,
"Molecular Weight": 288.42,
"QED": 0.8630487659341978
} | C15H20N4S | ['[14*]c1nc(C)c(C)s1', '[5*]N1CCN([5*])CC1', '[16*]c1cccc(N)c1'] | [['[5*]N1CCN([5*])CC1', '[14*]c1nc(C)c(C)s1', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc(N)c1', ['5', '16']]] |
CC(C)Nc1cc(-n2ncc3cc(C#N)cnc32)ncc1C(=O)NC[C@@H](F)C(C)(C)F | {
"ESOL (logS)": -9.170038200000002,
"LogP": 3.3234800000000018,
"Molecular Weight": 427.4590000000002,
"QED": 0.5987987271908187
} | C21H23F2N7O | ['[4*]C(C)C', '[5*]N[5*]', '[14*]c1cc([16*])c([16*])cn1', '[9*]n1ncc2cc(C#N)cnc21', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[C@@H](F)C(C)(C)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@@H](F)C(C)(C)F', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([16*])c([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c([16*])cn1', ['6', '16']], ['[9*]n1ncc2cc(C#N)cnc21', '[14*]c1cc([16*])c([16*])cn1', ['... |
Cc1ccnc(NC(=O)NS(=O)(=O)c2cc(NC(=O)C(C)(C)C)ccc2Cl)n1 | {
"ESOL (logS)": -6.694622200000002,
"LogP": 2.9334200000000017,
"Molecular Weight": 425.8980000000002,
"QED": 0.6898579257295402
} | C17H20ClN5O4S | ['[14*]c1nccc(C)n1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1cc([16*])ccc1Cl', '[5*]N[5*]', '[1*]C(=O)C(C)(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc([16*])ccc1Cl', ['5', '12']], ['[5*]N[5*]', '[14*]c1nccc(C)n1', ['5', '14']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc([16*])ccc1Cl', ['5', '16']]] |
COC1CCN(S(=O)(=O)c2ccc(Oc3cc(OCC=C(C)C)cc(C(=O)Nc4ncc(F)s4)c3)cc2)CC1 | {
"ESOL (logS)": -13.662159800000005,
"LogP": 5.471300000000006,
"Molecular Weight": 575.6840000000002,
"QED": 0.31954542467197194
} | C27H30FN3O6S2 | ['[3*]OC', '[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1cc([16*])cc([16*])c1', '[3*]O[3*]', '[4*]CC=[7*]', '[7*]=C(C)C', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ncc(F)s1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC=[7*]', ['3', '4']], ['[3*]OC', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[5*]... |
COc1ccc(C2=CC(=O)CC(C)(C)C2)cc1 | {
"ESOL (logS)": -4.800554400000001,
"LogP": 3.4677000000000024,
"Molecular Weight": 230.30699999999996,
"QED": 0.777269841844513
} | C15H18O2 | ['[3*]OC', '[16*]c1ccc(C2=CC(=O)CC(C)(C)C2)cc1'] | [['[3*]OC', '[16*]c1ccc(C2=CC(=O)CC(C)(C)C2)cc1', ['3', '16']]] |
CO[C@H]1CC[C@H](O[C@H]2[C@H](C)[C@@](O)(CC(=O)[O-])O[C@@H]([C@H](C)[C@H]3O[C@@]4(CC[C@@](C)([C@H]5CC[C@@](C)([C@@H]6O[C@@H]([C@@H](O)[C@@H](C)C[C@@H](C)[C@@H](C)O)C[C@@H]6O[C@H]6CC[C@H](OC)[C@@H](C)O6)O5)O4)C[C@H](O)[C@H]3C)[C@@H]2OC)O[C@@H]1C.[Na+] | {
"ESOL (logS)": -18.635304200000007,
"LogP": 0.905900000000015,
"Molecular Weight": 1025.256,
"QED": 0.13986175563508083
} | C52H89NaO18 | ['[3*]OC', '[13*][C@H]1CC[C@H]([15*])[C@@H](C)O1', '[3*]O[3*]', '[13*][C@@H]1O[C@@]([13*])(O)[C@@H](C)[C@H]([15*])[C@H]1[15*]', '[8*]CC(=O)[O-]', '[8*]C([8*])C', '[13*][C@H]1C[C@H]([15*])[C@H]([C@]2(C)CC[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([13*])O4)O3)O2)O1', '[8*][C@@H](O)[C@@H](C)C[C@@H](C)[C@@H](C)O', '[3*... | [['[3*]O[3*]', '[13*][C@H]1CC[C@H]([15*])[C@@H](C)O1', ['3', '13']], ['[3*]O[3*]', '[13*][C@H]1CC[C@H]([15*])[C@@H](C)O1', ['3', '13']], ['[3*]OC', '[13*][C@H]1CC[C@H]([15*])[C@@H](C)O1', ['3', '15']], ['[3*]O[3*]', '[13*][C@@H]1O[C@@]([13*])(O)[C@@H](C)[C@H]([15*])[C@H]1[15*]', ['3', '15']], ['[3*]O[3*]', '[13*][C@H]1... |
CCC(CC)C(O)CNC(=O)Nc1cccnc1 | {
"ESOL (logS)": -6.7023719999999996,
"LogP": 2.0002,
"Molecular Weight": 251.33,
"QED": 0.7236047676396588
} | C13H21N3O2 | ['[4*]CC(O)C(CC)CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccnc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(O)C(CC)CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']]] |
Cc1cc(C)cc(N(C)CC(=O)NC(C)C(=O)N(C)C)c1 | {
"ESOL (logS)": -5.9221492,
"LogP": 1.3325399999999994,
"Molecular Weight": 291.39500000000004,
"QED": 0.8903125419577265
} | C16H25N3O2 | ['[16*]c1cc(C)cc(C)c1', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])C', '[16*]c1cc(C)cc(C)c1', ['5', '16']]] |
CCCCN(CC)C(=O)Cn1cnc2cc(C)c(C)cc21 | {
"ESOL (logS)": -7.944019600000001,
"LogP": 3.3017400000000023,
"Molecular Weight": 287.40700000000004,
"QED": 0.8172970399497178
} | C17H25N3O | ['[4*]CCCC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C(=O)C[8*]', '[9*]n1cnc2cc(C)c(C)cc21'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2cc(C)c(C)cc21', ['8', '9']]] |
O=C(NCc1ccc(C(=O)N2CCCCC2)cc1)c1ccccc1OC[C@@H]1CCCO1 | {
"ESOL (logS)": -9.703970000000002,
"LogP": 3.800500000000003,
"Molecular Weight": 422.5250000000002,
"QED": 0.7370257295590651
} | C25H30N2O4 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N1CCCCC1', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]C[8*]', '[13*][C@@H]1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCCC1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['... |
COCCNC(=O)CNC(=O)c1ccc(F)cc1 | {
"ESOL (logS)": -5.7268212,
"LogP": 0.3181000000000001,
"Molecular Weight": 254.261,
"QED": 0.7182952610914519
} | C12H15FN2O3 | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']]] |
CC[C@@H]1C(=O)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1C(=O)N(C)CC(=O)O | {
"ESOL (logS)": -6.4602918,
"LogP": 0.46371999999999985,
"Molecular Weight": 368.4110000000002,
"QED": 0.7303968006097947
} | C16H20N2O6S | ['[8*]CC', '[13*][C@@H]1[C@H]([15*])C(=O)N1S(=O)(=O)c1ccc(C)cc1', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]CC(=O)O'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CC(=O)O', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[13*][C@@H]1[C@H]([15*])C(=O)N1S(=O)(=O)c1ccc(C)cc1', ['6', '13']], ['[8*]CC', '[13*][C@@H]1[C@H]([15*])C(=O)N1S(=O)(=O)c1ccc(C)cc1', ['8', '15']]] |
O=C(Nc1nc2c(Cl)cccc2s1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1 | {
"ESOL (logS)": -13.414640600000006,
"LogP": 6.338000000000007,
"Molecular Weight": 535.1130000000002,
"QED": 0.2721407803492346
} | C29H31ClN4O2S | ['[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1nc2c(Cl)cccc2s1', '[5*]N([5*])[5*]', '[4*]CCC([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1', '[4*]CC[4*]', '[5*]N1CCOCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCC([8*])[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2c(Cl)cccc2s1', ['5', '14']], ['[4*]CCC([8*])[8*]', '[16... |
COc1ccc(CNCc2nc3c(OCC4CCCCC4)cccc3[nH]2)cc1 | {
"ESOL (logS)": -10.753776800000004,
"LogP": 4.820400000000004,
"Molecular Weight": 379.50400000000013,
"QED": 0.5890147573865457
} | C23H29N3O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nc2c([16*])cccc2[nH]1', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CCCCC1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[14*]c1nc2c([16*])cccc2[nH]1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1nc2c([16*])cccc2[nH]1', ['8', '14']], ['[4*]C[8*]', '[15*]C1CCCCC1',... |
O=C(Nc1cccnc1Cl)c1noc2c1CCc1ccccc1-2 | {
"ESOL (logS)": -5.366448,
"LogP": 3.7409000000000017,
"Molecular Weight": 325.755,
"QED": 0.7286952348129218
} | C17H12ClN3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccnc1Cl', '[14*]c1noc2c1CCc1ccccc1-2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccnc1Cl', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1noc2c1CCc1ccccc1-2', ['6', '14']]] |
CCCCCc1nnc(NC(=O)CN2C(=O)C3CCCCC3C2=O)s1 | {
"ESOL (logS)": -8.3199552,
"LogP": 2.3845,
"Molecular Weight": 364.4710000000002,
"QED": 0.5922720280482838
} | C17H24N4O3S | ['[8*]CCCCC', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[10*]N1C(=O)C2CCCCC2C1=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C(=O)C[8*]', '[10*]N1C(=O)C2CCCCC2C1=O', ['8', '10']], ['[8*]CCCCC', '[14*]c1nnc([14*])s1', ['8', '14']]] |
CNC(=O)c1cccc(NCC(=O)N2CCCC[C@@H]2C)c1C | {
"ESOL (logS)": -5.7166548,
"LogP": 2.1675199999999997,
"Molecular Weight": 303.40599999999995,
"QED": 0.8958909562780604
} | C17H25N3O2 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCCC[C@@H]1C'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCC[C@@H]1C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1C', ['6', '16']]] |
CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(C)C1c1ccc(C#N)cc1C(=O)NCc1ccncc1 | {
"ESOL (logS)": -10.666982800000003,
"LogP": 5.378180000000006,
"Molecular Weight": 547.5370000000003,
"QED": 0.44622914830873517
} | C29H24F3N5O3 | ['[10*]N1C(=O)N(C)C([13*])C(C(C)=O)=C1C', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F', '[16*]c1ccc(C#N)cc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C#N)cc1[16*]', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']], ['[10*]N1C(=O)N(C)C([13*])C(C(C)=O)=C1C', '[16*]c1cccc([16*])c1', ['10', '16... |
Cc1cc(F)ccc1[C@H]1C[C@@H](N2CCN3C(=O)CC[C@H]3C2)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 | {
"ESOL (logS)": -10.781521200000007,
"LogP": 6.796820000000007,
"Molecular Weight": 628.6330000000004,
"QED": 0.35044874901121675
} | C31H35F7N4O2 | ['[16*]c1ccc(F)cc1C', '[5*]N1CC[C@H]([15*])C[C@@H]1[13*]', '[5*]N1CCN2C(=O)CC[C@H]2C1', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*][C@@H]([8*])C', '[16*]c1cc([16*])cc([16*])c1', '[8*]C(F)(F)F', '[8*]C(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N1CC[C@H]([15*])C[C@@H]1[13*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*][C@@H]([8*])C', '[5*]N([5*])C', ['4', '5']], ['[5*]N1CCN2C(=O)CC[C@H]2C1', '[5*]N1CC[C@H]([15*])C[C@@H]1[13*]', ['5', '15']], ['[4*][C@@H]([8*])C', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']], ['[8*... |
CN1CCN(c2ccc([N+](=O)[O-])cc2NC(=O)c2cccc(O)c2)CC1 | {
"ESOL (logS)": -5.9334033999999996,
"LogP": 2.3045,
"Molecular Weight": 356.38200000000006,
"QED": 0.644188181008799
} | C18H20N4O4 | ['[5*]N1CCN(C)CC1', '[16*]c1ccc([N+](=O)[O-])cc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(O)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCN(C)CC1', '[16*]c1ccc([N+](=O)[O-])cc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([N+](=O)[O-])cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(O)c1', ['6', '16']]] |
CCOC(=O)CO/N=C(\C)c1ccc(Sc2cc(F)cc(C3CCOCC3)c2)cc1 | {
"ESOL (logS)": -11.299477800000005,
"LogP": 5.174600000000004,
"Molecular Weight": 431.5290000000003,
"QED": 0.32768145422819994
} | C23H26FNO4S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[3*]O/N=C(\\C)c1ccc([16*])cc1', '[11*]S[11*]', '[16*]c1cc([16*])cc(F)c1', '[15*]C1CCOCC1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O/N=C(\\C)c1ccc([16*])cc1', '[1*]C(=O)C[4*]', ['3', '4']], ['[11*]S[11*]', '[3*]O/N=C(\\C)c1ccc([16*])cc1', ['11', '16']], ['[11*]S[11*]', '[16*]c1cc([16*])cc(F)c1', ['11', '16']], ['[15*]C1CCOCC1', '[16*]c1cc([16*])cc(F)c1', ['15'... |
COc1cccc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)n1 | {
"ESOL (logS)": -10.363920200000003,
"LogP": 6.297800000000004,
"Molecular Weight": 426.5010000000001,
"QED": 0.3436758860671653
} | C24H18N4O2S | ['[3*]OC', '[14*]c1cccc([14*])n1', '[14*]c1ncccc1[16*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1nc2ccccc2s1'] | [['[3*]OC', '[14*]c1cccc([14*])n1', ['3', '14']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nc2ccccc2s1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[14*]c1cccc([14*])n1', '[14*]c1ncccc1[16*]', ['14', '16']]] |
CCCCOC(C)C(=O)Nc1cncc(Br)c1 | {
"ESOL (logS)": -7.7656548,
"LogP": 2.987800000000001,
"Molecular Weight": 301.18399999999997,
"QED": 0.8218175563157732
} | C12H17BrN2O2 | ['[4*]CCCC', '[3*]O[3*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[16*]c1cncc(Br)c1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCCC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[5*]N[5*]', '[16*]c1cncc(Br)c1', ['5', '16']]] |
Cc1cccc(NC(=O)C2CCc3ccccc3N2)c1.Cl | {
"ESOL (logS)": -5.316189600000001,
"LogP": 3.782220000000003,
"Molecular Weight": 302.805,
"QED": 0.8861214550652421
} | C17H19ClN2O | ['[16*]c1cccc(C)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1CCc2ccccc2N1', 'Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[13*]C1CCc2ccccc2N1', ['6', '13']]] |
CCC[C@H]1CN(Cc2ccccc2)C[C@H]1CNC(=O)c1cc(Cl)c(NC)cc1OC | {
"ESOL (logS)": -11.711042400000004,
"LogP": 4.668400000000004,
"Molecular Weight": 429.9920000000002,
"QED": 0.6078462653965165
} | C24H32ClN3O2 | ['[8*]CCC', '[5*]N1C[C@@H]([15*])[C@@H]([15*])C1', '[4*]C[8*]', '[16*]c1ccccc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc([16*])c(Cl)cc1[16*]', '[5*]NC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N1C[C@@H]([15*])[C@@H]([15*])C1', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]NC', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['... |
COc1ccc2c(CNc3ccccc3-n3cccn3)cc(=O)oc2c1 | {
"ESOL (logS)": -7.499340800000002,
"LogP": 3.599400000000002,
"Molecular Weight": 347.37400000000014,
"QED": 0.5587345862735784
} | C20H17N3O3 | ['[3*]OC', '[16*]c1ccc2c([16*])cc(=O)oc2c1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[9*]n1cccn1'] | [['[3*]OC', '[16*]c1ccc2c([16*])cc(=O)oc2c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc2c([16*])cc(=O)oc2c1', ['8', '16']], ['[9*]n1cccn1', '[16*]c1ccccc1[16*]', ['9', '16']]] |
O=C(CCN1CCCC1c1cccc2c1OCCO2)N1CCCCC1 | {
"ESOL (logS)": -6.559920000000002,
"LogP": 2.997300000000001,
"Molecular Weight": 344.4550000000002,
"QED": 0.8420164161092062
} | C20H28N2O3 | ['[1*]C(=O)CC[4*]', '[5*]N1CCCC1[13*]', '[16*]c1cccc2c1OCCO2', '[5*]N1CCCCC1'] | [['[1*]C(=O)CC[4*]', '[5*]N1CCCCC1', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N1CCCC1[13*]', ['4', '5']], ['[5*]N1CCCC1[13*]', '[16*]c1cccc2c1OCCO2', ['13', '16']]] |
CC(C)(C)OC(=O)N1CC(CCO)C2(CCCCC2)C1 | {
"ESOL (logS)": -4.820460400000002,
"LogP": 3.186200000000002,
"Molecular Weight": 283.412,
"QED": 0.8464503576530861
} | C16H29NO3 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CC([15*])C2(CCCCC2)C1', '[8*]CCO'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CC([15*])C2(CCCCC2)C1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[8*]CCO', '[5*]N1CC([15*])C2(CCCCC2)C1', ['8', '15']]] |
COc1cc(OCc2csc(C3(O)CCC(C(=O)N(C)CC#N)CC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1 | {
"ESOL (logS)": -12.258334800000004,
"LogP": 4.616480000000005,
"Molecular Weight": 608.7020000000002,
"QED": 0.23510409899957876
} | C28H28N6O6S2 | ['[3*]OC', '[14*]c1cc2c([16*])cc([16*])cc2o1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1csc([14*])n1', '[15*]C1CCC([15*])(O)CC1', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]CC#N', '[14*]c1cn2nc([14*])sc2n1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[14*]c1cn2nc([14*])sc2n1', ['3', '14']], ['[3*]OC', '[14*]c1cc2c([16*])cc([16*])cc2o1', ['3', '16']], ['[3*]O[3*]', '[14*]c1cc2c([16*])cc([16*])cc2o1', ['3', '16']], ['[4*]CC#N', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*]... |
CCc1nc(CN(C)C2CCN(CCOc3ccccc3)C2)no1 | {
"ESOL (logS)": -8.8094514,
"LogP": 2.2171000000000003,
"Molecular Weight": 330.432,
"QED": 0.739643070868197
} | C18H26N4O2 | ['[8*]CC', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[5*]N([5*])C', '[5*]N1CCC([15*])C1', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCC([15*])C1', ['4', '5']], ['[5*]N([5*])C', '[5*]N1CCC([15*])C1', ['5', '15']], ['[8*]CC', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['... |
COc1ccc(Cl)cc1-c1c(N)c(O)nc2ccccc12 | {
"ESOL (logS)": -5.215127000000001,
"LogP": 3.851600000000002,
"Molecular Weight": 300.745,
"QED": 0.7540018110877017
} | C16H13ClN2O2 | ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', '[16*]c1c(N)c(O)nc2ccccc12'] | [['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[16*]c1ccc(Cl)cc1[16*]', '[16*]c1c(N)c(O)nc2ccccc12', ['16', '16']]] |
COc1ccc(C(CCO)c2ccccc2)cc1F | {
"ESOL (logS)": -7.065527600000001,
"LogP": 3.348600000000002,
"Molecular Weight": 260.30800000000005,
"QED": 0.8929782527458434
} | C16H17FO2 | ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', '[8*]C([8*])CCO', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[8*]C([8*])CCO', '[16*]c1ccc([16*])c(F)c1', ['8', '16']], ['[8*]C([8*])CCO', '[16*]c1ccccc1', ['8', '16']]] |
NS(=O)(=O)NC(=O)CN1C(=O)S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C1=O | {
"ESOL (logS)": -9.139628400000003,
"LogP": 3.1128000000000027,
"Molecular Weight": 573.9620000000002,
"QED": 0.43105523648414107
} | C21H15ClF3N5O5S2 | ['[5*]NS(N)(=O)=O', '[1*]C(=O)C[8*]', '[7*]=C1SC(=O)N([10*])C1=O', '[7*]=Cc1ccc2c(cnn2[9*])c1', '[8*]C[8*]', '[16*]c1ccc(Cl)cc1[16*]', '[8*]C(F)(F)F'] | [['[1*]C(=O)C[8*]', '[5*]NS(N)(=O)=O', ['1', '5']], ['[7*]=C1SC(=O)N([10*])C1=O', '[7*]=Cc1ccc2c(cnn2[9*])c1', ['7', '7']], ['[8*]C[8*]', '[7*]=Cc1ccc2c(cnn2[9*])c1', ['8', '9']], ['[1*]C(=O)C[8*]', '[7*]=C1SC(=O)N([10*])C1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccc(Cl)cc1[16*]', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c... |
CC(C)N1C(=O)[C@H](CCn2cnc3c(OCc4ccccc4)ncnc32)[C@H]1c1ccccc1 | {
"ESOL (logS)": -10.875722000000003,
"LogP": 4.403500000000004,
"Molecular Weight": 441.5350000000001,
"QED": 0.3789875220629984
} | C26H27N5O2 | ['[8*]C(C)C', '[10*]N1C(=O)[C@H]([15*])[C@H]1[13*]', '[8*]CC[8*]', '[9*]n1cnc2c([14*])ncnc21', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[9*]n1cnc2c([14*])ncnc21', ['3', '14']], ['[8*]CC[8*]', '[9*]n1cnc2c([14*])ncnc21', ['8', '9']], ['[8*]C(C)C', '[10*]N1C(=O)[C@H]([15*])[C@H]1[13*]', ['8', '10']], ['[8*]CC[8*]', '[10*]N1C(=O)[C@H]([15*])[C@H]1[13*]', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccccc1', [... |
Clc1cccc(NCc2cccc(CNc3cccc(Cl)c3)n2)c1 | {
"ESOL (logS)": -9.707224400000001,
"LogP": 5.612600000000003,
"Molecular Weight": 358.272,
"QED": 0.6011342445149314
} | C19H17Cl2N3 | ['[16*]c1cccc(Cl)c1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cccc([14*])n1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1cccc(Cl)c1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1cccc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1cccc([14*])n1', ['8', '14']]] |
COc1cc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3 | {
"ESOL (logS)": -15.555705199999997,
"LogP": 9.705,
"Molecular Weight": 840.8959999999996,
"QED": 0.16439618348347615
} | C46H47F3N4O8 | ['[3*]OC', '[16*]c1cc([16*])c2cc1C[C@H]1c3c(cc([16*])c([16*])c3Oc3cc4c(cc3[16*])CCN(C)[C@H]4Cc3ccc(cc3)O2)CCN1C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]OC(F)(F)F', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c2cc1C[C@H]1c3c(cc([16*])c([16*])c3Oc3cc4c(cc3[16*])CCN(C)[C@H]4Cc3ccc(cc3)O2)CCN1C', ['3', '16']], ['[3*]OC(F)(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c2cc1C[C@H]1c3c(cc(... |
COc1ccc(CN2CCO[C@H](COc3ccccn3)C2)cc1Cl | {
"ESOL (logS)": -8.017488,
"LogP": 3.0234000000000014,
"Molecular Weight": 348.83000000000004,
"QED": 0.8025015289405732
} | C18H21ClN2O3 | ['[3*]OC', '[16*]c1ccc([16*])c(Cl)c1', '[4*]C[8*]', '[5*]N1CCO[C@H]([13*])C1', '[4*]C[8*]', '[3*]O[3*]', '[14*]c1ccccn1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccccn1', ['3', '14']], ['[3*]OC', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCO[C@H]([13*])C1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCO[C@H]([13*])C1', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccc([16*])c(Cl)c1', ['8', '16']]] |
NC(=O)c1ccc(CSc2nc(C3CC3)n[nH]2)cc1 | {
"ESOL (logS)": -6.1511428,
"LogP": 2.0732999999999997,
"Molecular Weight": 274.349,
"QED": 0.8173755873295314
} | C13H14N4OS | ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1n[nH]c([14*])n1', '[15*]C1CC1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1n[nH]c([14*])n1', ['11', '14']], ['[14*]c1n[nH]c([14*])n1', '[15*]C1CC1', ['14', '15']]] |
c1ccc2cc3c(cc2c1)CCNC3c1nccs1 | {
"ESOL (logS)": -4.1922698,
"LogP": 3.5314000000000014,
"Molecular Weight": 266.36899999999997,
"QED": 0.7285516609547021
} | C16H14N2S | ['c1ccc2cc3c(cc2c1)CCNC3c1nccs1'] | [] |
CN1C(=O)CCc2cc3cc(c21)OC/C=C/CO[C@H]1C[C@@H](CO)N(C1)c1cc(n2ncc(Cl)c2n1)N3 | {
"ESOL (logS)": -4.874351400000002,
"LogP": 2.940100000000001,
"Molecular Weight": 510.9820000000002,
"QED": 0.481504902238384
} | C25H27ClN6O4 | ['[13*][C@@H]1C[C@H]2CN1c1cc(n3ncc(Cl)c3n1)Nc1cc3c(c(c1)OC/C=C/CO2)N(C)C(=O)CC3', '[8*]CO'] | [['[8*]CO', '[13*][C@@H]1C[C@H]2CN1c1cc(n3ncc(Cl)c3n1)Nc1cc3c(c(c1)OC/C=C/CO2)N(C)C(=O)CC3', ['8', '13']]] |
CCCCN(CC)C(=O)CSc1nc2nc(C)cc(C)n2n1 | {
"ESOL (logS)": -8.1805492,
"LogP": 2.48184,
"Molecular Weight": 321.45000000000005,
"QED": 0.7331609622056001
} | C15H23N5OS | ['[4*]CCCC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nc2nc(C)cc(C)n2n1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nc2nc(C)cc(C)n2n1', ['11', '14']]] |
Cn1cc(C#N)nc1-c1c2c(=O)n(CC3CC3)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12 | {
"ESOL (logS)": -10.046414400000002,
"LogP": 3.701780000000002,
"Molecular Weight": 541.0150000000002,
"QED": 0.31059259303401227
} | C28H25ClN8O2 | ['[14*]c1nc(C#N)cn1C', '[9*]n1nc2c(c1[14*])c(=O)n([9*])c(=O)n2[9*]', '[8*]C[8*]', '[15*]C1CC1', '[8*]C[8*]', '[15*]C1CC1', '[8*]C[8*]', '[16*]c1ccnc2ccc(Cl)cc12'] | [['[8*]C[8*]', '[9*]n1nc2c(c1[14*])c(=O)n([9*])c(=O)n2[9*]', ['8', '9']], ['[8*]C[8*]', '[9*]n1nc2c(c1[14*])c(=O)n([9*])c(=O)n2[9*]', ['8', '9']], ['[8*]C[8*]', '[9*]n1nc2c(c1[14*])c(=O)n([9*])c(=O)n2[9*]', ['8', '9']], ['[8*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[8*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[8*]C[8*]', '[... |
CC1CCCN(C(=O)NCCc2nccn2Cc2ccccc2)C1 | {
"ESOL (logS)": -7.1366548000000005,
"LogP": 2.915400000000001,
"Molecular Weight": 326.444,
"QED": 0.9182949242441046
} | C19H26N4O | ['[5*]N1CCCC(C)C1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[9*]n1ccnc1[14*]', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N1CCCC(C)C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]C[8*]', '[9*]n1ccnc1[14*]', ['8', '9']], ['[4*]CC[8*]', '[9*]n1ccnc1[14*]', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
NC(=O)c1[nH]cnc1-c1ccccc1 | {
"ESOL (logS)": -2.9572803999999997,
"LogP": 1.1755999999999995,
"Molecular Weight": 187.20200000000003,
"QED": 0.7404116491009215
} | C10H9N3O | ['[6*]C(N)=O', '[14*]c1nc[nH]c1[14*]', '[16*]c1ccccc1'] | [['[6*]C(N)=O', '[14*]c1nc[nH]c1[14*]', ['6', '14']], ['[14*]c1nc[nH]c1[14*]', '[16*]c1ccccc1', ['14', '16']]] |
COc1ccc(Br)cc1S(=O)(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 | {
"ESOL (logS)": -7.597399400000002,
"LogP": 1.9241,
"Molecular Weight": 533.4220000000003,
"QED": 0.5789888153558834
} | C19H21BrN2O7S2 | ['[3*]OC', '[12*]S(=O)(=O)c1cc(Br)ccc1[16*]', '[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccc2c(c1)OCCO2'] | [['[3*]OC', '[12*]S(=O)(=O)c1cc(Br)ccc1[16*]', ['3', '16']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1cc(Br)ccc1[16*]', ['5', '12']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccc2c(c1)OCCO2', ['5', '12']]] |
CCC1c2cc(Cl)ccc2C(=O)N1c1cccnc1 | {
"ESOL (logS)": -5.302252000000001,
"LogP": 3.8465000000000025,
"Molecular Weight": 272.735,
"QED": 0.8319641397082095
} | C15H13ClN2O | ['[10*]N1C(=O)c2ccc(Cl)cc2C1CC', '[16*]c1cccnc1'] | [['[10*]N1C(=O)c2ccc(Cl)cc2C1CC', '[16*]c1cccnc1', ['10', '16']]] |
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