smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
O=C(O)C[C@@H](c1ccc(Cl)cc1)N(Cc1ccc(OCCN2C(=O)CCC2=O)c(Cl)c1)CC1CCC1 | {
"ESOL (logS)": -14.995161400000004,
"LogP": 5.339300000000005,
"Molecular Weight": 533.4520000000002,
"QED": 0.3709833352570774
} | C27H30Cl2N2O5 | ['[4*][C@H]([8*])CC(=O)O', '[16*]c1ccc(Cl)cc1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])c(Cl)c1', '[3*]O[3*]', '[4*]CC[8*]', '[10*]N1C(=O)CCC1=O', '[4*]C[8*]', '[15*]C1CCC1'] | [['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[4*][C@H]([8*])CC(=O)O', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[8*]', '[10*]N1C(=O)CCC1=O', ['8', '10']], ['[4*]C[8*]', '[15*]... |
O=C(c1nn([C@@H]2CCN(C3CCOCC3)C2)c2c1CS(=O)(=O)c1c(F)cccc1-2)N1CCOCC1 | {
"ESOL (logS)": -5.841481800000002,
"LogP": 1.8747000000000003,
"Molecular Weight": 504.5840000000003,
"QED": 0.6300765856603904
} | C24H29FN4O5S | ['[1*]C([6*])=O', '[9*]n1nc([14*])c2c1-c1cccc(F)c1S(=O)(=O)C2', '[5*]N1CC[C@@H]([15*])C1', '[15*]C1CCOCC1', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[5*]N1CC[C@@H]([15*])C1', '[15*]C1CCOCC1', ['5', '15']], ['[1*]C([6*])=O', '[9*]n1nc([14*])c2c1-c1cccc(F)c1S(=O)(=O)C2', ['6', '14']], ['[9*]n1nc([14*])c2c1-c1cccc(F)c1S(=O)(=O)C2', '[5*]N1CC[C@@H]([15*])C1', ['9', '15']]] |
CS(=O)(=O)NC1CCN(C(=O)c2cc3cccn3cn2)C1 | {
"ESOL (logS)": -3.6375905999999993,
"LogP": 0.09799999999999964,
"Molecular Weight": 308.36300000000006,
"QED": 0.8713348717795096
} | C13H16N4O3S | ['[12*]S(C)(=O)=O', '[5*]N[5*]', '[5*]N1CCC([15*])C1', '[1*]C([6*])=O', '[14*]c1cc2cccn2cn1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])C1', ['1', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[5*]N1CCC([15*])C1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cc2cccn2cn1', ['6', '14']]] |
CCN(C)c1ccc(C(=O)Nc2ccc(-c3nncn3C)cc2)cc1 | {
"ESOL (logS)": -7.233563200000002,
"LogP": 3.190500000000002,
"Molecular Weight": 335.41100000000006,
"QED": 0.7776568640450009
} | C19H21N5O | ['[4*]CC', '[5*]N([5*])C', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[14*]c1nncn1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1nncn1C', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CCCCCCCCC1OC1C/C=C\CCCCCCC(=O)NS(=O)(=O)c1ccccc1 | {
"ESOL (logS)": -19.671572800000007,
"LogP": 6.296400000000006,
"Molecular Weight": 463.68400000000014,
"QED": 0.15749518985316652
} | C26H41NO4S | ['[8*]CCCCCCCC', '[13*]C1OC1[13*]', '[7*]=CC[8*]', '[1*]C(=O)CCCCCCC=[7*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1'] | [['[1*]C(=O)CCCCCCC=[7*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[7*]=CC[8*]', '[1*]C(=O)CCCCCCC=[7*]', ['7', '7']], ['[8*]CCCCCCCC', '[13*]C1OC1[13*]', ['8', '13']], ['[7*]=CC[8*]', '[13*]C1OC1[13*]', ['8', '13']]] |
O=C(N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc2c(c1)OCCO2 | {
"ESOL (logS)": -2.050284200000002,
"LogP": -2.0124999999999984,
"Molecular Weight": 341.3160000000002,
"QED": 0.42508622195808304
} | C15H19NO8 | ['[1*]C([6*])=O', '[5*]N[5*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[8*]CO', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['5', '13']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCCO2', ['6', '16']], ['[8*]CO', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['8', '13']]] |
CC(C)(C)[C@H]1CCC(=O)N([C@H](CC#N)Cc2ccccc2)CC1 | {
"ESOL (logS)": -7.242526800000003,
"LogP": 4.186180000000004,
"Molecular Weight": 312.45700000000005,
"QED": 0.8365884547037236
} | C20H28N2O | ['[8*]C(C)(C)C', '[10*]N1CC[C@@H]([15*])CCC1=O', '[8*]C[C@H]([8*])CC#N', '[16*]c1ccccc1'] | [['[8*]C[C@H]([8*])CC#N', '[10*]N1CC[C@@H]([15*])CCC1=O', ['8', '10']], ['[8*]C(C)(C)C', '[10*]N1CC[C@@H]([15*])CCC1=O', ['8', '15']], ['[8*]C[C@H]([8*])CC#N', '[16*]c1ccccc1', ['8', '16']]] |
Cn1cc(-c2ccc(Cn3cc(C(=O)N[C@H]4COCC[C@@H]4O)c4ncccc43)cc2F)cn1 | {
"ESOL (logS)": -7.310207200000001,
"LogP": 2.503800000000001,
"Molecular Weight": 449.4860000000001,
"QED": 0.48837049349421907
} | C24H24FN5O3 | ['[16*]c1cnn(C)c1', '[16*]c1ccc([16*])c(F)c1', '[8*]C[8*]', '[9*]n1cc([16*])c2ncccc21', '[1*]C([6*])=O', '[5*]N[5*]', '[15*][C@H]1COCC[C@@H]1O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*][C@H]1COCC[C@@H]1O', ['5', '15']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c2ncccc21', ['6', '16']], ['[8*]C[8*]', '[9*]n1cc([16*])c2ncccc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc([16*])c(F)c1', ['8', '16']], ['[16*]c1cnn(C)c1', '[16*]c1ccc([16*])c(F)c1', ['1... |
Cc1ccc(NC(=O)c2sc3ccccc3c2Cl)c(C(=O)Nc2ccc(F)cc2)c1 | {
"ESOL (logS)": -9.290544800000003,
"LogP": 6.506820000000003,
"Molecular Weight": 438.9110000000001,
"QED": 0.38140970765902527
} | C23H16ClFN2O2S | ['[16*]c1ccc(C)cc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1sc2ccccc2c1Cl', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1sc2ccccc2c1Cl', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1[16*]', ['6', '16']]] |
O=C(CCn1ccnc1)N[C@H]1C=C[C@H](C(=O)[O-])C1 | {
"ESOL (logS)": -4.1061444,
"LogP": -0.9159999999999995,
"Molecular Weight": 248.26199999999997,
"QED": 0.682900192962688
} | C12H14N3O3- | ['[1*]C(=O)CC[8*]', '[9*]n1ccnc1', '[5*]N[5*]', '[15*][C@H]1C=C[C@H]([15*])C1', '[6*]C(=O)[O-]'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*][C@H]1C=C[C@H]([15*])C1', ['5', '15']], ['[6*]C(=O)[O-]', '[15*][C@H]1C=C[C@H]([15*])C1', ['6', '15']], ['[1*]C(=O)CC[8*]', '[9*]n1ccnc1', ['8', '9']]] |
CN(CCC#N)C(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 | {
"ESOL (logS)": -7.631644600000002,
"LogP": 4.540880000000003,
"Molecular Weight": 349.8210000000001,
"QED": 0.6943433497355265
} | C20H16ClN3O | ['[5*]N([5*])C', '[4*]CCC#N', '[1*]C([6*])=O', '[14*]c1cc([16*])c2ccccc2n1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CCC#N', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c2ccccc2n1', ['6', '16']], ['[14*]c1cc([16*])c2ccccc2n1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
O=C(NCC(O)c1ccco1)NCC1CC12CCc1ccccc12 | {
"ESOL (logS)": -6.752924200000001,
"LogP": 2.516300000000001,
"Molecular Weight": 326.396,
"QED": 0.7902140084869338
} | C19H22N2O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC([8*])O', '[14*]c1ccco1', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CC12CCc1ccccc12'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([8*])O', '[14*]c1ccco1', ['8', '14']], ['[4*]C[8*]', '[15*]C1CC12CCc1ccccc12', ['8', '15']]] |
O=C(CN1CCN(Cc2ccccc2)CC1)Nc1ccccc1-c1ccccc1 | {
"ESOL (logS)": -8.9954052,
"LogP": 4.109900000000002,
"Molecular Weight": 385.5110000000001,
"QED": 0.6936136054200231
} | C25H27N3O | ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[16*]c1ccccc1[16*]', '[16*]c1ccccc1', ['16', '16']]] |
Cc1ccc(C(=O)NCC(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)s1 | {
"ESOL (logS)": -7.7602786,
"LogP": 2.4145199999999996,
"Molecular Weight": 390.5050000000002,
"QED": 0.7308254188916553
} | C20H26N2O4S | ['[14*]c1ccc(C)s1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C12CC3CC(CC(C3)C1)C2'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C12CC3CC(CC(C3)C1)C2', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1ccc(C)s1', [... |
CCn1ncc(-c2ccccc2Cl)c(C(C)=O)c1=O | {
"ESOL (logS)": -5.266988600000001,
"LogP": 2.786200000000002,
"Molecular Weight": 276.723,
"QED": 0.8101895951187175
} | C14H13ClN2O2 | ['[8*]CC', '[9*]n1ncc([16*])c([16*])c1=O', '[16*]c1ccccc1Cl', '[6*]C(C)=O'] | [['[6*]C(C)=O', '[9*]n1ncc([16*])c([16*])c1=O', ['6', '16']], ['[8*]CC', '[9*]n1ncc([16*])c([16*])c1=O', ['8', '9']], ['[9*]n1ncc([16*])c([16*])c1=O', '[16*]c1ccccc1Cl', ['16', '16']]] |
O=C(NNc1ccc(F)cc1)[C@H]1CC(=O)N(CCc2ccccc2)C1 | {
"ESOL (logS)": -7.5533931999999995,
"LogP": 2.3600000000000003,
"Molecular Weight": 341.386,
"QED": 0.7931611845087594
} | C19H20FN3O2 | ['[6*]C(=O)NNc1ccc(F)cc1', '[10*]N1C[C@@H]([15*])CC1=O', '[8*]CC[8*]', '[16*]c1ccccc1'] | [['[6*]C(=O)NNc1ccc(F)cc1', '[10*]N1C[C@@H]([15*])CC1=O', ['6', '15']], ['[8*]CC[8*]', '[10*]N1C[C@@H]([15*])CC1=O', ['8', '10']], ['[8*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCN(CC)Cc1cccc2c(=O)cc(-c3ccc([N+](=O)[O-])cc3)oc12 | {
"ESOL (logS)": -8.787118000000001,
"LogP": 4.2100000000000035,
"Molecular Weight": 352.3900000000001,
"QED": 0.4904826029677945
} | C20H20N2O4 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]C[8*]', '[14*]c1cc(=O)c2cccc([16*])c2o1', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc(=O)c2cccc([16*])c2o1', ['8', '16']], ['[14*]c1cc(=O)c2cccc([16*])c2o1', '[16*]c1ccc([N+](=O)[O-])cc1', ['14', '16']]] |
CCOC(=O)Nc1cccc([C@@H](c2ccc(C(=O)N(CC)CC)cc2)N2CCN(Cc3cscn3)CC2)c1 | {
"ESOL (logS)": -13.246867800000004,
"LogP": 5.100700000000005,
"Molecular Weight": 535.7140000000003,
"QED": 0.3892393376618922
} | C29H37N5O3S | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[4*]C([8*])[8*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1cscn1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]C([8*])[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[... |
CCc1ncc(CN2CCN(C(=O)c3cccc(OC)c3)CC2)cn1 | {
"ESOL (logS)": -6.584175400000001,
"LogP": 2.0056000000000003,
"Molecular Weight": 340.42700000000013,
"QED": 0.8332130137726397
} | C19H24N4O2 | ['[8*]CC', '[14*]c1ncc([16*])cn1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]CC', '[14*]c1ncc([16*])cn1', ['8', '14']], ['[4*]C[8*]', '[14*]c1ncc([16*])cn1', ['8', '16']]] |
COc1ccc(NC(C)=O)c(NCC(=O)NCC(F)(F)F)c1 | {
"ESOL (logS)": -6.896274599999999,
"LogP": 1.7439999999999996,
"Molecular Weight": 319.28299999999996,
"QED": 0.7461493123759796
} | C13H16F3N3O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC(F)(F)F'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16... |
COc1cc(OC)cc(-c2[nH]nc(N)c2-c2ccccn2)c1 | {
"ESOL (logS)": -5.9002490000000005,
"LogP": 2.738100000000001,
"Molecular Weight": 296.33,
"QED": 0.7727955334603593
} | C16H16N4O2 | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[3*]OC', '[14*]c1[nH]nc(N)c1[16*]', '[14*]c1ccccn1'] | [['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[14*]c1[nH]nc(N)c1[16*]', '[16*]c1cc([16*])cc([16*])c1', ['14', '16']], ['[14*]c1ccccn1', '[14*]c1[nH]nc(N)c1[16*]', ['14', '16']]] |
CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)CCCCCC[C@@H](C(=O)N(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O | {
"ESOL (logS)": -9.008031600000004,
"LogP": 0.9950000000000079,
"Molecular Weight": 669.868,
"QED": 0.2869249781461197
} | C35H55N7O6 | ['[8*]CC(C)C', '[13*][C@@H]1CCCCCC[C@H]([15*])C(=O)N[C@@H]([13*])C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N1', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)C[8*]', '[16*]c1ccccc1', '[1*]C([6*])=O', '[5*]N(C)C'] | [['[1*]C(=O)[C@@H](N)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[5*]N[5*]', '[13*][C@@H]1CCCCCC[C@H]([15*])C(=O)N[C@@H]([13*])C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N1', ['5', '15']], ['[1*]C([6*])=O', '[13*][C@@H]1CCCCCC[C@H]([15*])C(=O)N[C@@H]([13*])C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=... |
COc1ccc(CO/N=C2\CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2CN)c(Cl)c1OC.CS(=O)(=O)O | {
"ESOL (logS)": -11.285681800000003,
"LogP": 2.7110000000000003,
"Molecular Weight": 656.0890000000004,
"QED": 0.22550709786494674
} | C27H31ClFN5O9S | ['[3*]OC', '[16*]c1ccc([16*])c(Cl)c1[16*]', '[4*]C[8*]', '[3*]O/N=C1\\CN([5*])CC1[15*]', '[9*]n1cc([16*])c(=O)c2cc(F)c([14*])nc21', '[6*]C(=O)O', '[15*]C1CC1', '[8*]CN', '[3*]OC', 'CS(=O)(=O)O'] | [['[3*]O/N=C1\\CN([5*])CC1[15*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c(Cl)c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c(Cl)c1[16*]', ['3', '16']], ['[3*]O/N=C1\\CN([5*])CC1[15*]', '[9*]n1cc([16*])c(=O)c2cc(F)c([14*])nc21', ['5', '14']], ['[6*]C(=O)O', '[9*]n1cc([16*])c(=O)c2cc(F)c([14*])nc2... |
O=S1(=O)CCCN1Cc1cn(-c2ccc(F)c(Cl)c2)nn1 | {
"ESOL (logS)": -4.7858254,
"LogP": 1.5953,
"Molecular Weight": 330.77200000000005,
"QED": 0.8568594159941116
} | C12H12ClFN4O2S | ['[5*]N1CCCS1(=O)=O', '[4*]C[8*]', '[9*]n1cc([14*])nn1', '[16*]c1ccc(F)c(Cl)c1'] | [['[4*]C[8*]', '[5*]N1CCCS1(=O)=O', ['4', '5']], ['[4*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '14']], ['[9*]n1cc([14*])nn1', '[16*]c1ccc(F)c(Cl)c1', ['9', '16']]] |
CCn1cc(CN2CC(c3ccccc3Cl)OCC2(C)C)cn1 | {
"ESOL (logS)": -7.068305600000002,
"LogP": 3.9085000000000027,
"Molecular Weight": 333.8630000000001,
"QED": 0.8494796980088367
} | C18H24ClN3O | ['[8*]CC', '[9*]n1cc([16*])cn1', '[4*]C[8*]', '[5*]N1CC([13*])OCC1(C)C', '[16*]c1ccccc1Cl'] | [['[4*]C[8*]', '[5*]N1CC([13*])OCC1(C)C', ['4', '5']], ['[8*]CC', '[9*]n1cc([16*])cn1', ['8', '9']], ['[4*]C[8*]', '[9*]n1cc([16*])cn1', ['8', '16']], ['[5*]N1CC([13*])OCC1(C)C', '[16*]c1ccccc1Cl', ['13', '16']]] |
O=[N+]([O-])c1ccc(S(=O)(=O)N(c2ccccc2)[C@H]2C=CS(=O)(=O)C2)cc1 | {
"ESOL (logS)": -6.912970000000001,
"LogP": 2.1008000000000004,
"Molecular Weight": 394.4300000000001,
"QED": 0.5665357655344307
} | C16H14N2O6S2 | ['[12*]S(=O)(=O)c1ccc([N+](=O)[O-])cc1', '[5*]N([5*])[5*]', '[16*]c1ccccc1', '[15*][C@H]1C=CS(=O)(=O)C1'] | [['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc([N+](=O)[O-])cc1', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']], ['[5*]N([5*])[5*]', '[15*][C@H]1C=CS(=O)(=O)C1', ['5', '15']]] |
COc1cc(/C=N/n2c(-c3ccccc3)nn(C(C)=O)c2=O)cc(OC)c1OC | {
"ESOL (logS)": -7.5800356,
"LogP": 2.2798999999999996,
"Molecular Weight": 396.40300000000025,
"QED": 0.5932288739564545
} | C20H20N4O5 | ['[3*]OC', '[14*]c1nn(C(C)=O)c(=O)n1/N=C/c1cc([16*])c([16*])c([16*])c1', '[16*]c1ccccc1', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[14*]c1nn(C(C)=O)c(=O)n1/N=C/c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[14*]c1nn(C(C)=O)c(=O)n1/N=C/c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[14*]c1nn(C(C)=O)c(=O)n1/N=C/c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[14*]c1nn(C(C)=O)c(=O)n1/N=C/c1cc([16*])c([16*])c([16*])... |
Cc1noc(-c2ccccc2NC(=O)c2ccccc2F)n1 | {
"ESOL (logS)": -5.7381364,
"LogP": 3.436420000000001,
"Molecular Weight": 297.289,
"QED": 0.8037940400323658
} | C16H12FN3O2 | ['[14*]c1nc(C)no1', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1F', ['6', '16']], ['[14*]c1nc(C)no1', '[16*]c1ccccc1[16*]', ['14', '16']]] |
CCOc1cc(Cl)ccc1Oc1ccncc1CNC | {
"ESOL (logS)": -8.061751200000002,
"LogP": 3.645400000000002,
"Molecular Weight": 292.7660000000001,
"QED": 0.882494216961743
} | C15H17ClN2O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1[16*]', '[3*]O[3*]', '[16*]c1ccncc1[16*]', '[4*]C[8*]', '[5*]NC'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccncc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]NC', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccncc1[16*]', ['8', '16']]] |
COC(=O)c1ccc2c(c1)nc(C(C)C)n2C(C)(C)CO | {
"ESOL (logS)": -5.888681600000001,
"LogP": 2.6737000000000006,
"Molecular Weight": 290.36300000000006,
"QED": 0.8792649825576561
} | C16H22N2O3 | ['[3*]OC', '[1*]C([6*])=O', '[9*]n1c([14*])nc2cc([16*])ccc21', '[8*]C(C)C', '[8*]C(C)(C)CO'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[9*]n1c([14*])nc2cc([16*])ccc21', ['6', '16']], ['[8*]C(C)(C)CO', '[9*]n1c([14*])nc2cc([16*])ccc21', ['8', '9']], ['[8*]C(C)C', '[9*]n1c([14*])nc2cc([16*])ccc21', ['8', '14']]] |
O=C(NC1CC(=O)N(CC(F)(F)F)C1)C1CC=CC1 | {
"ESOL (logS)": -4.3509595999999995,
"LogP": 1.2319999999999995,
"Molecular Weight": 276.258,
"QED": 0.7882398452698522
} | C12H15F3N2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[10*]N1CC([15*])CC1=O', '[8*]CC(F)(F)F', '[15*]C1CC=CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[10*]N1CC([15*])CC1=O', ['5', '15']], ['[1*]C([6*])=O', '[15*]C1CC=CC1', ['6', '15']], ['[8*]CC(F)(F)F', '[10*]N1CC([15*])CC1=O', ['8', '10']]] |
CO[C@H]1[C@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@@](O)(C=O)CC[C@H]1O | {
"ESOL (logS)": -5.6940928,
"LogP": 1.2161,
"Molecular Weight": 298.379,
"QED": 0.4530500677452906
} | C16H26O5 | ['[3*]OC', '[15*][C@@H]1[C@H](O)CC[C@](O)(C=O)[C@H]1[15*]', '[13*][C@H]1O[C@@]1([13*])C', '[7*]=CC[8*]', '[7*]=C(C)C'] | [['[3*]OC', '[15*][C@@H]1[C@H](O)CC[C@](O)(C=O)[C@H]1[15*]', ['3', '15']], ['[7*]=CC[8*]', '[7*]=C(C)C', ['7', '7']], ['[7*]=CC[8*]', '[13*][C@H]1O[C@@]1([13*])C', ['8', '13']], ['[13*][C@H]1O[C@@]1([13*])C', '[15*][C@@H]1[C@H](O)CC[C@](O)(C=O)[C@H]1[15*]', ['13', '15']]] |
Cc1occc1C(=O)Nc1cccc(-c2ccn[nH]2)c1 | {
"ESOL (logS)": -5.4223502,
"LogP": 3.2304200000000005,
"Molecular Weight": 267.288,
"QED": 0.7649218552102353
} | C15H13N3O2 | ['[16*]c1ccoc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[14*]c1ccn[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccoc1C', ['6', '16']], ['[14*]c1ccn[nH]1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
CCOc1ccc(N(CC(=O)NCc2cccnc2)S(=O)(=O)c2ccc(F)cc2)cc1 | {
"ESOL (logS)": -10.826293000000003,
"LogP": 3.1311000000000018,
"Molecular Weight": 443.5000000000001,
"QED": 0.548978471885393
} | C22H22FN3O4S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1', '[12*]S(=O)(=O)c1ccc(F)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc(F)cc1', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1ccc... |
COC1CN(C(=O)C2CC2)CCC(=O)N(C)c2ccccc21 | {
"ESOL (logS)": -4.2436148,
"LogP": 1.9791999999999998,
"Molecular Weight": 302.37399999999997,
"QED": 0.8391373703035047
} | C17H22N2O3 | ['[5*]N1CCC(=O)N(C)c2ccccc2C(OC)C1', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N1CCC(=O)N(C)c2ccccc2C(OC)C1', ['1', '5']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']]] |
CC(CCOC(=O)C1CC1)N(C)C | {
"ESOL (logS)": -5.2969294,
"LogP": 1.2798,
"Molecular Weight": 185.26699999999997,
"QED": 0.6042219214925575
} | C10H19NO2 | ['[4*]CCC([4*])C', '[3*]O[3*]', '[1*]C([6*])=O', '[15*]C1CC1', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCC([4*])C', ['3', '4']], ['[4*]CCC([4*])C', '[5*]N(C)C', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']]] |
CS(C)(=N)=NC(=O)c1ccc(C(F)(F)F)cc1 | {
"ESOL (logS)": -4.039743500000001,
"LogP": 3.2051700000000016,
"Molecular Weight": 264.272,
"QED": 0.831562243365662
} | C10H11F3N2OS | ['[6*]C(=O)N=S(C)(C)=N', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[6*]C(=O)N=S(C)(C)=N', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COCc1cncc2c1CCN(C(=O)Cc1cccc(F)c1)C2 | {
"ESOL (logS)": -6.122567000000001,
"LogP": 2.4945000000000013,
"Molecular Weight": 314.36,
"QED": 0.8706068607686785
} | C18H19FN2O2 | ['[3*]OC', '[4*]C[8*]', '[5*]N1CCc2c([16*])cncc2C1', '[1*]C(=O)C[8*]', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCc2c([16*])cncc2C1', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N1CCc2c([16*])cncc2C1', ['8', '16']], ['[1*]C(=O)C[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
Cc1nc(Nc2ccccn2)cc([C@H]2CC[NH+](C)C2)n1 | {
"ESOL (logS)": -3.9233725999999995,
"LogP": 0.9256199999999997,
"Molecular Weight": 270.35999999999996,
"QED": 0.8708499147022615
} | C15H20N5+ | ['[14*]c1cc([14*])nc(C)n1', '[5*]N[5*]', '[14*]c1ccccn1', '[15*][C@H]1CC[NH+](C)C1'] | [['[5*]N[5*]', '[14*]c1cc([14*])nc(C)n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccccn1', ['5', '14']], ['[14*]c1cc([14*])nc(C)n1', '[15*][C@H]1CC[NH+](C)C1', ['14', '15']]] |
O[C@@H]1[C@@H](COc2cccc(F)c2)OC(n2cnc3c(NC4CCOC4)ncnc32)[C@@H]1O | {
"ESOL (logS)": -6.6414007999999995,
"LogP": 0.8643999999999996,
"Molecular Weight": 431.4240000000002,
"QED": 0.5213663258999471
} | C20H22FN5O5 | ['[13*]C1O[C@H]([13*])[C@@H](O)[C@H]1O', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1cccc(F)c1', '[9*]n1cnc2c([14*])ncnc21', '[5*]N[5*]', '[15*]C1CCOC1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(F)c1', ['3', '16']], ['[5*]N[5*]', '[9*]n1cnc2c([14*])ncnc21', ['5', '14']], ['[5*]N[5*]', '[15*]C1CCOC1', ['5', '15']], ['[4*]C[8*]', '[13*]C1O[C@H]([13*])[C@@H](O)[C@H]1O', ['8', '13']], ['[9*]n1cnc2c([14*])ncnc21', '[13*]C1O[C@H]([13*])[C@@H](O)[C@H... |
CN1CC[C@H]2OCC[C@@H](C(=O)NCc3ccco3)[C@@H]2C1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -5.218835799999999,
"LogP": 1.8858999999999992,
"Molecular Weight": 392.3740000000001,
"QED": 0.8163203911138274
} | C17H23F3N2O5 | ['[15*][C@@H]1CCO[C@@H]2CCN(C)C[C@@H]12', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1', 'O=C(O)C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*][C@@H]1CCO[C@@H]2CCN(C)C[C@@H]12', ['6', '15']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(NC(C)CC(C)C)nc3n2)cc1CO | {
"ESOL (logS)": -10.673216600000003,
"LogP": 4.264300000000004,
"Molecular Weight": 465.5980000000002,
"QED": 0.5097063467752834
} | C26H35N5O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[14*]c1ccc2c([14*])nc([14*])nc2n1', '[5*]N1CCOC[C@@H]1C', '[5*]N[5*]', '[4*]C(C)CC(C)C', '[8*]CO'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C(C)CC(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCOC[C@@H]1C', '[14*]c1ccc2c([14*])nc([14*])nc2n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccc2c([14*])nc([14*])nc2n1', ['5', '14']], ['[8*]CO', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[14*]c1ccc2c([14*])nc... |
COc1ccc(SCCN2CC[C@@H](O)CCC2=O)cc1 | {
"ESOL (logS)": -6.4027458,
"LogP": 2.1606999999999994,
"Molecular Weight": 295.404,
"QED": 0.8458301607349842
} | C15H21NO3S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[11*]S[11*]', '[4*]CC[8*]', '[10*]N1CC[C@@H](O)CCC1=O'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]CC[8*]', '[10*]N1CC[C@@H](O)CCC1=O', ['8', '10']], ['[11*]S[11*]', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
Cc1cccc(OCC(C)NC(=O)c2scnc2C)c1 | {
"ESOL (logS)": -6.873466800000001,
"LogP": 2.9572400000000014,
"Molecular Weight": 290.38800000000003,
"QED": 0.9207775130194831
} | C15H18N2O2S | ['[16*]c1cccc(C)c1', '[3*]O[3*]', '[4*]CC([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1scnc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(C)c1', ['3', '16']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1scnc1C', ['6', '14']]] |
N#Cc1cccc(NC(=O)c2cccc(NC(=O)COCC3CC3)c2)c1 | {
"ESOL (logS)": -8.790896400000001,
"LogP": 3.1756800000000016,
"Molecular Weight": 349.39000000000016,
"QED": 0.803017634600792
} | C20H19N3O3 | ['[16*]c1cccc(C#N)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1cccc(C#N)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', [... |
CC(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)[C@@H](C)O)C(C)C | {
"ESOL (logS)": -43.288014000000004,
"LogP": -3.31700000000001,
"Molecular Weight": 1758.0200000000011,
"QED": 0.013105606504385926
} | C82H108N20O20S2 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CS', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CS', '[5*]N[5*]', '[1*]C(=O)[C@@H](... | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CS', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']]... |
CCC(=O)OC1(C)C(=O)C=C2C=C(c3ccc(C#N)cc3)OC=C2C1=O | {
"ESOL (logS)": -5.470049800000001,
"LogP": 2.6033800000000005,
"Molecular Weight": 349.3420000000001,
"QED": 0.614962319696382
} | C20H15NO5 | ['[1*]C(=O)CC', '[3*]O[3*]', '[15*]C1(C)C(=O)C=C2C=C(c3ccc(C#N)cc3)OC=C2C1=O'] | [['[1*]C(=O)CC', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*]C1(C)C(=O)C=C2C=C(c3ccc(C#N)cc3)OC=C2C1=O', ['3', '4']]] |
Cc1sc2ncnc(SCC(=O)NC(C)C(N)=O)c2c1C | {
"ESOL (logS)": -5.8993234,
"LogP": 1.3902399999999997,
"Molecular Weight": 324.4310000000001,
"QED": 0.6395848722397299
} | C13H16N4O2S2 | ['[14*]c1ncnc2sc(C)c(C)c12', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C(C)C(N)=O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1ncnc2sc(C)c(C)c12', ['11', '14']]] |
O=C1O[B-](c2ccccc2)(c2ccccc2)[NH2+]C1CS | {
"ESOL (logS)": -3.2849053999999995,
"LogP": -0.33840000000000015,
"Molecular Weight": 285.17699999999996,
"QED": 0.5984734037499028
} | C15H16BNO2S | ['[13*]C1[NH2+][B-](c2ccccc2)(c2ccccc2)OC1=O', '[8*]CS'] | [['[8*]CS', '[13*]C1[NH2+][B-](c2ccccc2)(c2ccccc2)OC1=O', ['8', '13']]] |
COc1cccc(-c2c(C)n(Cc3ccccc3F)c3nc(C(C)(C)C)c(CN(C)Cc4ccccc4)n3c2=O)c1 | {
"ESOL (logS)": -12.946762400000008,
"LogP": 6.596920000000008,
"Molecular Weight": 552.6940000000004,
"QED": 0.2177809243761217
} | C34H37FN4O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[9*]n1c(C)c([16*])c(=O)n2c([14*])c([14*])nc12', '[8*]C[8*]', '[16*]c1ccccc1F', '[8*]C(C)(C)C', '[4*]C[8*]', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[8*]C[8*]', '[9*]n1c(C)c([16*])c(=O)n2c([14*])c([14*])nc12', ['8', '9']], ['[8*]C(C)(C)C', '[9*]n1c(C)c([16*])c(=O)n2c([14*])c([14*])nc12', ['8', '14']], ['[4*]C[8*]', '[9*]n1c(C)c([... |
CCn1c(=O)[nH]c2cc(C(=O)N3CCN(CCO)CC3)ccc2c1=O | {
"ESOL (logS)": -4.079273400000002,
"LogP": -0.5401999999999989,
"Molecular Weight": 346.3870000000001,
"QED": 0.7747181562790069
} | C17H22N4O4 | ['[8*]CC', '[9*]n1c(=O)[nH]c2cc([16*])ccc2c1=O', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[4*]CCO'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CCO', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1c(=O)[nH]c2cc([16*])ccc2c1=O', ['6', '16']], ['[8*]CC', '[9*]n1c(=O)[nH]c2cc([16*])ccc2c1=O', ['8', '9']]] |
Cc1cccn2cc(CSc3ccccc3S(C)(=O)=O)nc12 | {
"ESOL (logS)": -6.634457600000002,
"LogP": 3.3385200000000017,
"Molecular Weight": 332.4500000000001,
"QED": 0.6877046469437582
} | C16H16N2O2S2 | ['[14*]c1cn2cccc(C)c2n1', '[4*]C[8*]', '[11*]S[11*]', '[16*]c1ccccc1S(C)(=O)=O'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1cn2cccc(C)c2n1', ['8', '14']], ['[11*]S[11*]', '[16*]c1ccccc1S(C)(=O)=O', ['11', '16']]] |
O=C(c1cccs1)C1NCCc2c(F)cc(O)cc21 | {
"ESOL (logS)": -4.320759000000001,
"LogP": 2.6625000000000005,
"Molecular Weight": 277.31999999999994,
"QED": 0.8297149858839712
} | C14H12FNO2S | ['[6*]C(=O)C1NCCc2c(F)cc(O)cc21', '[14*]c1cccs1'] | [['[6*]C(=O)C1NCCc2c(F)cc(O)cc21', '[14*]c1cccs1', ['6', '14']]] |
CCNC(=O)COc1ccc(CC)cc1Br | {
"ESOL (logS)": -6.707879800000001,
"LogP": 2.5264000000000006,
"Molecular Weight": 286.169,
"QED": 0.9029361326941123
} | C12H16BrNO2 | ['[4*]CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])c(Br)c1', '[8*]CC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(Br)c1', ['3', '16']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[8*]CC', '[16*]c1ccc([16*])c(Br)c1', ['8', '16']]] |
Cc1c(OCCCCN2CCCCC2)ccc2c(=O)cc(-c3ccccc3)oc12 | {
"ESOL (logS)": -10.593759800000004,
"LogP": 5.413320000000005,
"Molecular Weight": 391.5110000000001,
"QED": 0.5049337336507093
} | C25H29NO3 | ['[14*]c1cc(=O)c2ccc([16*])c(C)c2o1', '[3*]O[3*]', '[4*]CCCC[4*]', '[5*]N1CCCCC1', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc(=O)c2ccc([16*])c(C)c2o1', ['3', '16']], ['[4*]CCCC[4*]', '[5*]N1CCCCC1', ['4', '5']], ['[14*]c1cc(=O)c2ccc([16*])c(C)c2o1', '[16*]c1ccccc1', ['14', '16']]] |
CCN1CCN(C2CCCCCC2C#N)C(=O)C1=O | {
"ESOL (logS)": -3.4789495999999995,
"LogP": 1.1495799999999998,
"Molecular Weight": 263.34099999999995,
"QED": 0.554284576824965
} | C14H21N3O2 | ['[8*]CC', '[10*]N1CCN([10*])C(=O)C1=O', '[15*]C1CCCCCC1C#N'] | [['[8*]CC', '[10*]N1CCN([10*])C(=O)C1=O', ['8', '10']], ['[10*]N1CCN([10*])C(=O)C1=O', '[15*]C1CCCCCC1C#N', ['10', '15']]] |
COc1ccc2[nH]cc(C3CC(=O)NC3=O)c2c1 | {
"ESOL (logS)": -3.3275079999999995,
"LogP": 1.3065999999999998,
"Molecular Weight": 244.24999999999997,
"QED": 0.782220141967199
} | C13H12N2O3 | ['[3*]OC', '[16*]c1ccc2[nH]cc([16*])c2c1', '[15*]C1CC(=O)NC1=O'] | [['[3*]OC', '[16*]c1ccc2[nH]cc([16*])c2c1', ['3', '16']], ['[15*]C1CC(=O)NC1=O', '[16*]c1ccc2[nH]cc([16*])c2c1', ['15', '16']]] |
O=C(NO)c1ccc(Cn2c3ccccc3c3ccccc32)cc1 | {
"ESOL (logS)": -6.187366000000003,
"LogP": 3.961800000000003,
"Molecular Weight": 316.36,
"QED": 0.443842600273195
} | C20H16N2O2 | ['[6*]C(=O)NO', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[9*]n1c2ccccc2c2ccccc21'] | [['[6*]C(=O)NO', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C[8*]', '[9*]n1c2ccccc2c2ccccc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COc1cc(OC)cc(C(=O)N(CCC#N)Cc2ccco2)c1 | {
"ESOL (logS)": -8.4362286,
"LogP": 2.8528800000000016,
"Molecular Weight": 314.34099999999995,
"QED": 0.7851995180704243
} | C17H18N2O4 | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[3*]OC', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]CCC#N', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[4*]CCC#N', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc([16*])cc([16*])c1', ['6', '16']], ['... |
Cc1cc(C(=O)NCc2nccc3ccccc23)c(C)s1 | {
"ESOL (logS)": -6.054827200000002,
"LogP": 3.8431400000000027,
"Molecular Weight": 296.39500000000004,
"QED": 0.7975343367020716
} | C17H16N2OS | ['[16*]c1cc(C)sc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nccc2ccccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(C)sc1C', ['6', '16']], ['[4*]C[8*]', '[14*]c1nccc2ccccc12', ['8', '14']]] |
COc1cc(-c2n[nH]c3ncc(-c4ccc(C)cc4)cc23)cc(OC)c1OC | {
"ESOL (logS)": -8.386109200000003,
"LogP": 4.626120000000004,
"Molecular Weight": 375.42800000000017,
"QED": 0.5508692973688467
} | C22H21N3O3 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[14*]c1n[nH]c2ncc([16*])cc12', '[16*]c1ccc(C)cc1', '[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']], ['[14*]c1n[nH]c2ncc([16*])cc12', '[16*]c1cc([16*])c([16*])c([16*])c1', ['14', '16']], ['[14*]c1n[nH]c2ncc([16*])cc12', '[16*]c1ccc... |
N#C/C(=C\c1ccc(Cl)cc1Cl)c1n[nH]c(Cn2cncn2)n1 | {
"ESOL (logS)": -6.2580746000000005,
"LogP": 2.815480000000001,
"Molecular Weight": 346.18100000000004,
"QED": 0.7330103662519092
} | C14H9Cl2N7 | ['[7*]=C(C#N)c1n[nH]c([14*])n1', '[7*]=Cc1ccc(Cl)cc1Cl', '[8*]C[8*]', '[9*]n1cncn1'] | [['[7*]=C(C#N)c1n[nH]c([14*])n1', '[7*]=Cc1ccc(Cl)cc1Cl', ['7', '7']], ['[8*]C[8*]', '[9*]n1cncn1', ['8', '9']], ['[8*]C[8*]', '[7*]=C(C#N)c1n[nH]c([14*])n1', ['8', '14']]] |
CNC(=O)NCC(=O)NCc1ccc(OC(C)C)cc1C(F)(F)F | {
"ESOL (logS)": -7.3213034,
"LogP": 2.0378000000000003,
"Molecular Weight": 347.337,
"QED": 0.7367473679523664
} | C15H20F3N3O3 | ['[5*]NC', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]O[3*]', '[4*]C(C)C', '[8*]C(F)(F)F'] | [['[1*]C([1*])=O', '[5*]NC', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*... |
Cc1ccc2c(CC(=O)NCc3ccccc3F)coc2c1 | {
"ESOL (logS)": -6.801148400000002,
"LogP": 3.739220000000002,
"Molecular Weight": 297.32900000000006,
"QED": 0.7968261177831433
} | C18H16FNO2 | ['[16*]c1coc2cc(C)ccc12', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1F'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1coc2cc(C)ccc12', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
Cc1ccc(-n2cc(C(=O)N3CCN(C(=O)CO)CC3)nn2)cc1 | {
"ESOL (logS)": -3.5470566,
"LogP": -0.14758000000000004,
"Molecular Weight": 329.36000000000007,
"QED": 0.8456377638234878
} | C16H19N5O3 | ['[16*]c1ccc(C)cc1', '[9*]n1cc([14*])nn1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[1*]C(=O)CO'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)CO', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1cc([14*])nn1', ['6', '14']], ['[9*]n1cc([14*])nn1', '[16*]c1ccc(C)cc1', ['9', '16']]] |
O=C(OC[C@H]1O[C@@H](Oc2cc(/C=C/c3cc(O)cc(O)c3)ccc2O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccc(O)cc1 | {
"ESOL (logS)": -8.1816268,
"LogP": 1.722799999999999,
"Molecular Weight": 526.4940000000001,
"QED": 0.17551208470388976
} | C27H26O11 | ['[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[3*]O[3*]', '[7*]=Cc1ccc(O)c([16*])c1', '[7*]=Cc1cc(O)cc(O)c1', '[16*]c1ccc(O)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[7*]=Cc1ccc(O)c([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(O)cc1', ['6', '16']], ['[7*]=Cc1ccc(O)c([16*])c1', '[7*]=Cc1cc(O)cc(... |
C[C@@H]1CN(C[C@@H]2CSc3ccccc32)C(C)(C)C[NH2+]1 | {
"ESOL (logS)": -4.053093400000001,
"LogP": 1.922,
"Molecular Weight": 277.45700000000005,
"QED": 0.8909507935306917
} | C16H25N2S+ | ['[5*]N1C[C@@H](C)[NH2+]CC1(C)C', '[4*]C[C@@H]1CSc2ccccc21'] | [['[4*]C[C@@H]1CSc2ccccc21', '[5*]N1C[C@@H](C)[NH2+]CC1(C)C', ['4', '5']]] |
COc1ccc(N2C(=O)C3CCCN3C2c2ccc(C)cc2)cc1 | {
"ESOL (logS)": -6.074384200000001,
"LogP": 3.5134200000000027,
"Molecular Weight": 322.408,
"QED": 0.8667110225934582
} | C20H22N2O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[10*]N1C(=O)C2CCCN2C1[13*]', '[16*]c1ccc(C)cc1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[10*]N1C(=O)C2CCCN2C1[13*]', '[16*]c1ccc([16*])cc1', ['10', '16']], ['[10*]N1C(=O)C2CCCN2C1[13*]', '[16*]c1ccc(C)cc1', ['13', '16']]] |
Cc1ccccc1N1CCN(C(=O)/C=C/c2cnn(C)c2)[C@H](C)C1 | {
"ESOL (logS)": -5.3692362000000005,
"LogP": 2.4790200000000002,
"Molecular Weight": 324.4280000000001,
"QED": 0.8146554800061325
} | C19H24N4O | ['[16*]c1ccccc1C', '[5*]N1CCN([5*])[C@H](C)C1', '[1*]C(=O)C=[7*]', '[7*]=Cc1cnn(C)c1'] | [['[1*]C(=O)C=[7*]', '[5*]N1CCN([5*])[C@H](C)C1', ['1', '5']], ['[5*]N1CCN([5*])[C@H](C)C1', '[16*]c1ccccc1C', ['5', '16']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1cnn(C)c1', ['7', '7']]] |
CC(C)N1CCC(NC(=O)c2ccc(COc3ccc4ccccc4c3)o2)CC1 | {
"ESOL (logS)": -9.290565800000003,
"LogP": 4.614400000000003,
"Molecular Weight": 392.49900000000014,
"QED": 0.6653309807414958
} | C24H28N2O3 | ['[4*]C(C)C', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([14*])o1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc2ccccc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2ccccc2c1', ['3', '16']], ['[4*]C(C)C', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[4*]C[8*]', '[14*]c1ccc([1... |
c1nc2c(cc1NC1=NCCN1)CCCC2 | {
"ESOL (logS)": -2.3638305999999996,
"LogP": 1.3315,
"Molecular Weight": 216.28799999999993,
"QED": 0.7443086170926162
} | C12H16N4 | ['[16*]c1cnc2c(c1)CCCC2', '[5*]NC1=NCCN1'] | [['[5*]NC1=NCCN1', '[16*]c1cnc2c(c1)CCCC2', ['5', '16']]] |
C/C=C(\C)CN(Cc1ccc(F)cc1)c1ccc(NC(=O)OCC)c(NC(=O)OCC)c1 | {
"ESOL (logS)": -12.527056800000004,
"LogP": 5.935300000000005,
"Molecular Weight": 443.5190000000003,
"QED": 0.4693130561120545
} | C24H30FN3O4 | ['[7*]=CC', '[4*]CC(=[7*])C', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]CC', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]CC'] | [['[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*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]CC(=[7*])C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*... |
O=c1ccc(C2NCCc3cc4ccccc4cc32)c[nH]1 | {
"ESOL (logS)": -3.7701178000000004,
"LogP": 2.7632000000000003,
"Molecular Weight": 276.339,
"QED": 0.7175819997899222
} | C18H16N2O | ['O=c1ccc(C2NCCc3cc4ccccc4cc32)c[nH]1'] | [] |
CCn1nc(C(C)C)cc1C(=O)NCC(C)(O)c1ccsc1 | {
"ESOL (logS)": -7.5279672,
"LogP": 2.7254000000000014,
"Molecular Weight": 321.44599999999997,
"QED": 0.859458743411941
} | C16H23N3O2S | ['[8*]CC', '[9*]n1nc([14*])cc1[14*]', '[8*]C(C)C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC([8*])(C)O', '[16*]c1ccsc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])(C)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1nc([14*])cc1[14*]', ['6', '14']], ['[8*]CC', '[9*]n1nc([14*])cc1[14*]', ['8', '9']], ['[8*]C(C)C', '[9*]n1nc([14*])cc1[14*]', ['8', '14']], ['[4*]CC([8*])(C)O', '[16*]c1ccsc1', ['8', '16']]] |
Cc1occc1C(=O)Nc1cc(Cl)ccc1-n1cccn1 | {
"ESOL (logS)": -5.9187792,
"LogP": 3.679420000000002,
"Molecular Weight": 301.733,
"QED": 0.8025009731554805
} | C15H12ClN3O2 | ['[16*]c1ccoc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', '[9*]n1cccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccoc1C', ['6', '16']], ['[9*]n1cccn1', '[16*]c1ccc(Cl)cc1[16*]', ['9', '16']]] |
CCc1nnc2c(O)nc3cc(Cl)c(Cl)cc3n12 | {
"ESOL (logS)": -3.7362806000000006,
"LogP": 2.8523000000000005,
"Molecular Weight": 283.118,
"QED": 0.7455006998835281
} | C11H8Cl2N4O | ['[8*]CC', '[14*]c1nnc2c(O)nc3cc(Cl)c(Cl)cc3n12'] | [['[8*]CC', '[14*]c1nnc2c(O)nc3cc(Cl)c(Cl)cc3n12', ['8', '14']]] |
O=C(COc1cc(-c2cnn(CCO)c2)c2c(c1)C(O)(C(F)(F)F)c1ccccc1-2)N1CCC1 | {
"ESOL (logS)": -8.534619200000002,
"LogP": 2.932100000000001,
"Molecular Weight": 473.45100000000014,
"QED": 0.575047334973456
} | C24H22F3N3O4 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1cc([16*])c2c(c1)C(O)(C(F)(F)F)c1ccccc1-2', '[9*]n1cc([16*])cn1', '[8*]CCO', '[5*]N1CCC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc([16*])c2c(c1)C(O)(C(F)(F)F)c1ccccc1-2', ['3', '16']], ['[8*]CCO', '[9*]n1cc([16*])cn1', ['8', '9']], ['[16*]c1cc([16*])c2c(c1)C(O)(C(F)(F)F)c1ccccc1-2', '[9*]n1cc([16*])cn1', ['16', '16']]] |
O=C(O)c1ccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)cc1 | {
"ESOL (logS)": -9.2539728,
"LogP": 3.1255000000000015,
"Molecular Weight": 450.4690000000001,
"QED": 0.5071323638241889
} | C19H15FN2O6S2 | ['[6*]C(=O)O', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)cc1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(=O)O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['6', '16']]] |
CCOc1ccc(NC(=O)C2CCCN(c3nn4c(=O)cc(C)nc4s3)C2)cc1 | {
"ESOL (logS)": -7.219047200000002,
"LogP": 2.7132200000000006,
"Molecular Weight": 413.50300000000016,
"QED": 0.6918876690634228
} | C20H23N5O3S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[14*]c1nn2c(=O)cc(C)nc2s1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCCC([15*])C1', '[14*]c1nn2c(=O)cc(C)nc2s1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']]] |
Cc1ccc(C)c(C(=O)N2CCOC(CCN(C)C)C2)c1 | {
"ESOL (logS)": -5.7230916,
"LogP": 2.09614,
"Molecular Weight": 290.407,
"QED": 0.8511016061039093
} | C17H26N2O2 | ['[16*]c1cc(C)ccc1C', '[1*]C([6*])=O', '[5*]N1CCOC([13*])C1', '[4*]CC[8*]', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N1CCOC([13*])C1', ['1', '5']], ['[4*]CC[8*]', '[5*]N(C)C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(C)ccc1C', ['6', '16']], ['[4*]CC[8*]', '[5*]N1CCOC([13*])C1', ['8', '13']]] |
COC(=O)c1ccc2nc(-c3ccc(-n4ccnc4)cc3)nn2c1 | {
"ESOL (logS)": -5.070026799999999,
"LogP": 2.3686,
"Molecular Weight": 319.324,
"QED": 0.5419871239201359
} | C17H13N5O2 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1nc2ccc([16*])cn2n1', '[16*]c1ccc([16*])cc1', '[9*]n1ccnc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[14*]c1nc2ccc([16*])cn2n1', ['6', '16']], ['[9*]n1ccnc1', '[16*]c1ccc([16*])cc1', ['9', '16']], ['[14*]c1nc2ccc([16*])cn2n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1nnc(CSc2ccc(C#N)c(C(F)(F)F)c2)o1 | {
"ESOL (logS)": -5.828821400000001,
"LogP": 3.560800000000002,
"Molecular Weight": 299.277,
"QED": 0.8108216764253973
} | C12H8F3N3OS | ['[14*]c1nnc(C)o1', '[4*]C[8*]', '[11*]S[11*]', '[16*]c1ccc(C#N)c([16*])c1', '[8*]C(F)(F)F'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1nnc(C)o1', ['8', '14']], ['[8*]C(F)(F)F', '[16*]c1ccc(C#N)c([16*])c1', ['8', '16']], ['[11*]S[11*]', '[16*]c1ccc(C#N)c([16*])c1', ['11', '16']]] |
O=C(NCCCn1ccnc1)C1CC1c1ccccc1 | {
"ESOL (logS)": -7.0676106,
"LogP": 2.1930999999999994,
"Molecular Weight": 269.348,
"QED": 0.8171496785189358
} | C16H19N3O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1ccnc1', '[15*]C1CC1[15*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC1[15*]', ['6', '15']], ['[4*]CCC[8*]', '[9*]n1ccnc1', ['8', '9']], ['[15*]C1CC1[15*]', '[16*]c1ccccc1', ['15', '16']]] |
CC(c1cc(F)ccc1F)N(C)S(=O)(=O)c1cccs1 | {
"ESOL (logS)": -6.7168084000000015,
"LogP": 3.408000000000002,
"Molecular Weight": 317.382,
"QED": 0.8664240044758716
} | C13H13F2NO2S2 | ['[4*]C([8*])C', '[16*]c1cc(F)ccc1F', '[5*]N([5*])C', '[12*]S(=O)(=O)c1cccs1'] | [['[4*]C([8*])C', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1cccs1', ['5', '12']], ['[4*]C([8*])C', '[16*]c1cc(F)ccc1F', ['8', '16']]] |
N#CCCCN1c2cccc3cccc(c23)S1(=O)=O | {
"ESOL (logS)": -5.221376200000001,
"LogP": 2.652280000000001,
"Molecular Weight": 272.32900000000006,
"QED": 0.8069080375446779
} | C14H12N2O2S | ['[4*]CCCC#N', '[5*]N1c2cccc3cccc(c23)S1(=O)=O'] | [['[4*]CCCC#N', '[5*]N1c2cccc3cccc(c23)S1(=O)=O', ['4', '5']]] |
Cc1nn(CC(=O)Oc2cccc(C(=O)NC3CC3)c2)c(C)c1Cl | {
"ESOL (logS)": -6.970590600000001,
"LogP": 2.6511400000000007,
"Molecular Weight": 347.80200000000013,
"QED": 0.666282779816098
} | C17H18ClN3O3 | ['[9*]n1nc(C)c(Cl)c1C', '[1*]C(=O)C[8*]', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[1*]C(=O)C[8*]', '[9*]n1nc(C)c(Cl)c1C', ['8', '9']]] |
C=CCNC(=O)c1ccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1 | {
"ESOL (logS)": -9.134922200000002,
"LogP": 3.222000000000002,
"Molecular Weight": 378.88100000000003,
"QED": 0.752042232700857
} | C18H19ClN2O3S | ['[4*]CC=C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1', '[12*]S(C)(=O)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1c... |
CC[C@@H](CO)Nc1nc(NCc2cccc(OC)c2O)c2ncn(C(C)C)c2n1 | {
"ESOL (logS)": -9.9622636,
"LogP": 2.9163000000000014,
"Molecular Weight": 400.4830000000001,
"QED": 0.433082981168639
} | C20H28N6O3 | ['[4*][C@@H](CC)CO', '[5*]N[5*]', '[9*]n1cnc2c([14*])nc([14*])nc21', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1O', '[3*]OC', '[8*]C(C)C'] | [['[3*]OC', '[16*]c1cccc([16*])c1O', ['3', '16']], ['[4*][C@@H](CC)CO', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cnc2c([14*])nc([14*])nc21', ['5', '14']], ['[5*]N[5*]', '[9*]n1cnc2c([14*])nc([14*])nc21', ['5', '14']], ['[8*]C(C)C', '[9*]n1cnc2c([14*])nc([14*])nc21', ['8', '... |
COc1cccc(NC(=O)Nc2cc(C)ccc2F)c1 | {
"ESOL (logS)": -5.882262600000001,
"LogP": 3.7867200000000016,
"Molecular Weight": 274.295,
"QED": 0.8943197315265329
} | C15H15FN2O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cc(C)ccc1F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cc(C)ccc1F', ['5', '16']]] |
COc1ccc(CNC(=O)COc2ccc(C#N)cc2)cc1 | {
"ESOL (logS)": -7.2123316,
"LogP": 2.26208,
"Molecular Weight": 296.32599999999996,
"QED": 0.8872693610422143
} | C17H16N2O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(C#N)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC(C)CC1CCCCCN1C(=O)NCCC(=O)N(C)C | {
"ESOL (logS)": -6.7390966,
"LogP": 2.4650000000000007,
"Molecular Weight": 297.443,
"QED": 0.8472673761319991
} | C16H31N3O2 | ['[8*]CC(C)C', '[5*]N1CCCCCC1[13*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N(C)C'] | [['[1*]C([1*])=O', '[5*]N1CCCCCC1[13*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[8*]CC(C)C', '[5*]N1CCCCCC1[13*]', ['8', '13']]] |
CC(C)OC(=O)CS(=O)(=O)c1ccc(C(=O)C2CC2)cc1 | {
"ESOL (logS)": -7.1371982,
"LogP": 2.0046000000000004,
"Molecular Weight": 310.3710000000001,
"QED": 0.593060066507055
} | C15H18O5S | ['[4*]C(C)C', '[3*]O[3*]', '[1*]C(=O)CS(=O)(=O)c1ccc([16*])cc1', '[6*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C(=O)CS(=O)(=O)c1ccc([16*])cc1', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[6*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[6*]C([6*])=O', '[1*]C(=O)CS(=O)(=O)c1ccc([16*])cc1', ['6', '16']]] |
Cc1cc(NC(=O)c2cccn2C)ccc1OCC(F)(F)F | {
"ESOL (logS)": -6.694163800000002,
"LogP": 3.5269200000000023,
"Molecular Weight": 312.291,
"QED": 0.9383531815033229
} | C15H15F3N2O2 | ['[16*]c1ccc([16*])c(C)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccn1C', '[3*]O[3*]', '[4*]CC(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(F)(F)F', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cccn1C', ['6', '14']]] |
CN(Cc1nc2ccccc2[nH]1)S(=O)(=O)c1cncc(F)c1 | {
"ESOL (logS)": -5.6643148,
"LogP": 1.9176999999999997,
"Molecular Weight": 320.349,
"QED": 0.7963268350488761
} | C14H13FN4O2S | ['[5*]N([5*])C', '[4*]C[8*]', '[14*]c1nc2ccccc2[nH]1', '[12*]S(=O)(=O)c1cncc(F)c1'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1cncc(F)c1', ['5', '12']], ['[4*]C[8*]', '[14*]c1nc2ccccc2[nH]1', ['8', '14']]] |
COc1cc(/C=C/C(=O)NCCNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OCc1nc(C)c(C)nc1C | {
"ESOL (logS)": -14.496578200000005,
"LogP": 5.666560000000006,
"Molecular Weight": 581.7170000000002,
"QED": 0.17247464345804614
} | C34H39N5O4 | ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', '[1*]C(=O)C=[7*]', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[16*]c1c2c(nc3ccccc13)CCCC2', '[3*]OC', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1nc(C)c(C)nc1C'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']... |
Cc1ncn(CCN2CCOCC2)c1CNc1ccc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1 | {
"ESOL (logS)": -11.531908400000003,
"LogP": 5.091800000000004,
"Molecular Weight": 520.0120000000002,
"QED": 0.33476448986264123
} | C27H27ClFN7O | ['[9*]n1cnc(C)c1[14*]', '[4*]CC[8*]', '[5*]N1CCOCC1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccc2ncc(C#N)c([16*])c2c1', '[5*]N[5*]', '[16*]c1ccc(F)c(Cl)c1'] | [['[4*]CC[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2ncc(C#N)c([16*])c2c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc2ncc(C#N)c([16*])c2c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)c(Cl)c1', ['5', '16']], ['[4*]CC[8*]', '[9*]n1cnc(C)c1[14*]', ['8', '9']], ['[4*]... |
O[C@H]1[C@H](F)CO[C@@H](n2cc(COCc3ccc4ccccc4c3)nn2)[C@@H]1O | {
"ESOL (logS)": -6.355164799999999,
"LogP": 1.7367999999999997,
"Molecular Weight": 373.384,
"QED": 0.7081362437869243
} | C19H20FN3O4 | ['[13*][C@@H]1OC[C@@H](F)[C@H](O)[C@H]1O', '[9*]n1cc([14*])nn1', '[4*]C[8*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc2ccccc2c1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc2ccccc2c1', ['8', '16']], ['[9*]n1cc([14*])nn1', '[13*][C@@H]1OC[C@@H](F)[C@H](O)[C@H]1O', ['9', '13']]] |
CCCn1ncc(C(=O)NCc2ncn(C)n2)c1C1CC1 | {
"ESOL (logS)": -6.380071,
"LogP": 1.2289999999999994,
"Molecular Weight": 288.3550000000001,
"QED": 0.8669142555645453
} | C14H20N6O | ['[8*]CCC', '[9*]n1ncc([16*])c1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ncn(C)n1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1[14*]', ['6', '16']], ['[8*]CCC', '[9*]n1ncc([16*])c1[14*]', ['8', '9']], ['[4*]C[8*]', '[14*]c1ncn(C)n1', ['8', '14']], ['[9*]n1ncc([16*])c1[14*]', '[15*]C1CC1', ['14', '15']]] |
C#Cc1cccc(NC(=O)c2ccc(F)cc2Cl)c1 | {
"ESOL (logS)": -5.2239038,
"LogP": 3.7127000000000017,
"Molecular Weight": 273.69399999999996,
"QED": 0.8305048339813254
} | C15H9ClFNO | ['[16*]c1cccc(C#C)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(C#C)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1Cl', ['6', '16']]] |
CCOc1cc(F)ccc1NC(=O)c1csc(-c2ncccn2)n1 | {
"ESOL (logS)": -7.348926200000002,
"LogP": 3.390200000000002,
"Molecular Weight": 344.37100000000004,
"QED": 0.7675661339872466
} | C16H13FN4O2S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc(F)cc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1csc([14*])n1', '[14*]c1ncccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[14*]c1csc([14*])n1', '[14*]c1ncccn1', ['14', '14']]] |
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