smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CS(=O)(=O)Nc1nnc(Cc2ccc(Cl)cc2)s1 | {
"ESOL (logS)": -5.644429199999999,
"LogP": 2.1537999999999995,
"Molecular Weight": 303.796,
"QED": 0.9391726574092913
} | C10H10ClN3O2S2 | ['[12*]S(C)(=O)=O', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[8*]C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[8*]C[8*]', '[14*]c1nnc([14*])s1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
CCCCS(=O)(=O)N1CCC2(CC2C(=O)NCc2ccco2)C1 | {
"ESOL (logS)": -7.895510000000001,
"LogP": 1.7376999999999996,
"Molecular Weight": 340.4450000000001,
"QED": 0.8197745762265674
} | C16H24N2O4S | ['[12*]S(=O)(=O)CCCC', '[5*]N1CCC2(CC2[15*])C1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC2(CC2[15*])C1', '[12*]S(=O)(=O)CCCC', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCC2(CC2[15*])C1', ['6', '15']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
Cc1nc(NCCCCCCC(=O)NO)cc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)n1 | {
"ESOL (logS)": -14.200101800000002,
"LogP": 5.067040000000003,
"Molecular Weight": 518.0430000000001,
"QED": 0.12730992555722648
} | C23H28ClN7O3S | ['[14*]c1cc([14*])nc(C)n1', '[5*]N[5*]', '[4*]CCCCCCC(=O)NO', '[5*]N[5*]', '[14*]c1cnc([14*])s1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1c(C)cccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCCCC(=O)NO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])nc(C)n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc([14*])nc(C)n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cnc([14*])s1', ['5', '14']], ['[5*]N[5*]', '[16*]c1c(C)cccc1Cl', ['5', '16']], ['[1*]C([6*])=O'... |
COc1cc(OC)c(NC(=O)COc2cccc(C(C)C)c2)cc1F | {
"ESOL (logS)": -9.353587200000002,
"LogP": 3.983800000000003,
"Molecular Weight": 347.386,
"QED": 0.8229032130815461
} | C19H22FNO4 | ['[3*]OC', '[16*]c1cc([16*])c(F)cc1[16*]', '[3*]OC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[8*]C(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1cc([16*])c(F)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(F)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc([16*])c(F)cc1[16*]', ['5', '16']], ['[... |
N#Cc1cc([N+](=O)[O-])cnc1SC(=S)N1CCCC1 | {
"ESOL (logS)": -4.219634600000001,
"LogP": 2.3342799999999997,
"Molecular Weight": 294.3610000000001,
"QED": 0.35805110100695337
} | C11H10N4O2S2 | ['[14*]c1ncc([N+](=O)[O-])cc1C#N', '[11*]SC(=S)N1CCCC1'] | [['[11*]SC(=S)N1CCCC1', '[14*]c1ncc([N+](=O)[O-])cc1C#N', ['11', '14']]] |
CCCCc1ccc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)cc1 | {
"ESOL (logS)": -11.367236400000003,
"LogP": 6.920000000000005,
"Molecular Weight": 352.52200000000005,
"QED": 0.5576300804306562
} | C23H32N2O | ['[8*]CCCC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1[16*]', '[8*]C(C)C', '[8*]C(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1[16*]', ['5', '16']], ['[8*]CCCC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(C)C', '[16*]c1cccc([16*])c1[16*]', ['8', '16']], ['[8*]C(C)C', ... |
Cc1ccc(C(C#N)CCC(=O)NCc2ccco2)c(C)c1 | {
"ESOL (logS)": -8.121632600000002,
"LogP": 3.600220000000002,
"Molecular Weight": 296.37000000000006,
"QED": 0.885316123042379
} | C18H20N2O2 | ['[16*]c1ccc(C)cc1C', '[1*]C(=O)CCC([8*])C#N', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C(=O)CCC([8*])C#N', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[1*]C(=O)CCC([8*])C#N', '[16*]c1ccc(C)cc1C', ['8', '16']]] |
COc1cc(C(=O)Nc2c(C)cc(C)cc2C)ccc1OC(C)=O | {
"ESOL (logS)": -6.892533800000002,
"LogP": 3.798060000000002,
"Molecular Weight": 327.3800000000001,
"QED": 0.6851152726478082
} | C19H21NO4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1c(C)cc(C)cc1C', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1c(C)cc(C)cc1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']]] |
O=C(CN1CCc2ncnc(N3CCOCC3)c2C1)N1CCOCC1 | {
"ESOL (logS)": -3.4559608000000015,
"LogP": -0.46989999999999843,
"Molecular Weight": 347.41900000000015,
"QED": 0.7319887936133279
} | C17H25N5O3 | ['[1*]C(=O)C[4*]', '[5*]N1CCc2ncnc([14*])c2C1', '[5*]N1CCOCC1', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCc2ncnc([14*])c2C1', ['4', '5']], ['[5*]N1CCOCC1', '[5*]N1CCc2ncnc([14*])c2C1', ['5', '14']]] |
CC(=O)Nc1ccc(CNc2c(C)cccc2N)cc1 | {
"ESOL (logS)": -6.0570212,
"LogP": 3.1477200000000005,
"Molecular Weight": 269.34799999999996,
"QED": 0.7468750103916627
} | C16H19N3O | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1c(C)cccc1N'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1c(C)cccc1N', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1nc2ccc(NC(=O)c3cccc(S(N)(=O)=O)c3)cc2s1 | {
"ESOL (logS)": -5.3297948,
"LogP": 2.5044200000000005,
"Molecular Weight": 347.42100000000005,
"QED": 0.7596414090581439
} | C15H13N3O3S2 | ['[16*]c1ccc2nc(C)sc2c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(S(N)(=O)=O)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2nc(C)sc2c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(S(N)(=O)=O)c1', ['6', '16']]] |
COc1cc(C(=O)NS(=O)(=O)c2ccccc2)ccc1Cn1cnc2ccc(NC(=O)CC3CCCC3)cc21 | {
"ESOL (logS)": -12.275564800000005,
"LogP": 4.730700000000004,
"Molecular Weight": 546.6490000000003,
"QED": 0.3132725650747677
} | C29H30N4O5S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1', '[8*]C[8*]', '[9*]n1cnc2ccc([16*])cc21', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[5*]N[5*]', '[9*]n1cnc2ccc([16*])cc21', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], [... |
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(N(C)C)ccc2O[C@H](C)CCCCO[C@H]1CN(C)C(=O)Nc1ccccc1 | {
"ESOL (logS)": -10.159898400000007,
"LogP": 4.712000000000004,
"Molecular Weight": 554.7320000000004,
"QED": 0.5371644247719708
} | C31H46N4O5 | ['[10*]N1C[C@H](C)[C@H]([13*])OCCCC[C@@H](C)Oc2ccc([16*])cc2C1=O', '[8*][C@H](C)CO', '[5*]N(C)C', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N(C)C', '[10*]N1C[C@H](C)[C@H]([13*])OCCCC[C@@H](C)Oc2ccc([16*])cc2C1=O', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[8*][C@H](C)CO', '[10*]N1C[C@H](C)[C@H]([13*... |
O=C(O)/C=C/C(=O)NCCc1ccc(O)cc1 | {
"ESOL (logS)": -5.0382528,
"LogP": 0.6916999999999998,
"Molecular Weight": 235.239,
"QED": 0.6552617148979109
} | C12H13NO4 | ['[7*]=CC(=O)O', '[1*]C(=O)C=[7*]', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc(O)cc1'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[7*]=CC(=O)O', '[1*]C(=O)C=[7*]', ['7', '7']], ['[4*]CC[8*]', '[16*]c1ccc(O)cc1', ['8', '16']]] |
Cl.N=c1sccn1CC(=O)NCCc1ccc(Cl)cc1Cl | {
"ESOL (logS)": -7.380985300000001,
"LogP": 3.116570000000001,
"Molecular Weight": 366.701,
"QED": 0.839014973259827
} | C13H14Cl3N3OS | ['Cl', '[9*]n1ccsc1=N', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc(Cl)cc1Cl'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1ccsc1=N', ['8', '9']], ['[4*]CC[8*]', '[16*]c1ccc(Cl)cc1Cl', ['8', '16']]] |
O=c1[nH]ccc2nc(-c3ccc(CN4CCC(c5n[nH]c(-c6ccccn6)n5)CC4)cc3)c(-c3ccccc3)cc12 | {
"ESOL (logS)": -10.762370600000004,
"LogP": 5.816800000000005,
"Molecular Weight": 539.6430000000003,
"QED": 0.27661309076365154
} | C33H29N7O | ['[14*]c1nc2cc[nH]c(=O)c2cc1[16*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[14*]c1n[nH]c([14*])n1', '[14*]c1ccccn1', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1n[nH]c([14*])n1', '[14*]c1ccccn1', ['14', '14']], ['[14*]c1n[nH]c([14*])n1', '[5*]N1CCC([15*])CC1', ['14', '15']], ['[14*]c1nc2cc[nH]c(=O)c2cc1[16*]', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[14*]c1nc2cc[nH]... |
O=C(NCCNc1ccc([N+](=O)[O-])cc1)c1ccccc1F | {
"ESOL (logS)": -7.387170599999999,
"LogP": 2.5758,
"Molecular Weight": 303.293,
"QED": 0.4878167259577927
} | C15H14FN3O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[16*]c1ccc([N+](=O)[O-])cc1', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([N+](=O)[O-])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1F', ['6', '16']]] |
COc1cc(F)c(S(=O)(=O)N(C)CCC(F)(F)F)cc1OC | {
"ESOL (logS)": -7.6789008,
"LogP": 2.415800000000001,
"Molecular Weight": 345.314,
"QED": 0.7432777562264518
} | C12H15F4NO4S | ['[3*]OC', '[12*]S(=O)(=O)c1cc([16*])c([16*])cc1F', '[5*]N([5*])C', '[4*]CCC(F)(F)F', '[3*]OC'] | [['[3*]OC', '[12*]S(=O)(=O)c1cc([16*])c([16*])cc1F', ['3', '16']], ['[3*]OC', '[12*]S(=O)(=O)c1cc([16*])c([16*])cc1F', ['3', '16']], ['[4*]CCC(F)(F)F', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1cc([16*])c([16*])cc1F', ['5', '12']]] |
NC(Cc1ccccc1)P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O | {
"ESOL (logS)": -13.2166344,
"LogP": 3.1609000000000007,
"Molecular Weight": 510.52700000000016,
"QED": 0.23495131335925676
} | C27H31N2O6P | ['[1*]C(=O)[C@H](C[8*])CP(=O)(O)C(N)C[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1', '[5*]N[5*]', '[4*][C@@H](C[8*])C(=O)O', '[16*]c1ccc(O)cc1'] | [['[1*]C(=O)[C@H](C[8*])CP(=O)(O)C(N)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](C[8*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@H](C[8*])CP(=O)(O)C(N)C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[1*]C(=O)[C@H](C[8*])CP(=O)(O)C(N)C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*][C@@H](C[8*])C(=O)O', '[16*]c1ccc(O)cc1... |
C=C(C[n+]1ccc(-c2ccc(O)cc2)cc1)c1ccc(Br)cc1.[Br-] | {
"ESOL (logS)": -6.5912120000000005,
"LogP": 1.8266,
"Molecular Weight": 447.17,
"QED": 0.6071438696994347
} | C20H17Br2NO | ['[16*]c1cc[n+](CC(=C)c2ccc(Br)cc2)cc1', '[16*]c1ccc(O)cc1', '[Br-]'] | [['[16*]c1cc[n+](CC(=C)c2ccc(Br)cc2)cc1', '[16*]c1ccc(O)cc1', ['16', '16']]] |
CC1(C)O[C@H]2C3=C4[C@@H](CCCC[C@@]42O1)[C@H](CCc1ccccc1)/C=C\C=C/3CO | {
"ESOL (logS)": -8.191939800000004,
"LogP": 5.114600000000006,
"Molecular Weight": 392.53900000000004,
"QED": 0.7733658212696415
} | C26H32O3 | ['[15*][C@@H]1/C=C\\C=C(\\CO)C2=C3[C@H]1CCCC[C@@]31OC(C)(C)O[C@@H]21', '[8*]CC[8*]', '[16*]c1ccccc1'] | [['[8*]CC[8*]', '[15*][C@@H]1/C=C\\C=C(\\CO)C2=C3[C@H]1CCCC[C@@]31OC(C)(C)O[C@@H]21', ['8', '15']], ['[8*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CS(=O)(=O)Nc1cc2c3c(c1)CCC(=O)N3CCC2 | {
"ESOL (logS)": -3.6027688,
"LogP": 1.2834999999999999,
"Molecular Weight": 280.34900000000005,
"QED": 0.8872255732931817
} | C13H16N2O3S | ['[12*]S(C)(=O)=O', '[5*]N[5*]', '[16*]c1cc2c3c(c1)CCC(=O)N3CCC2'] | [['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1cc2c3c(c1)CCC(=O)N3CCC2', ['5', '16']]] |
CCOc1ccccc1OS(=O)(=O)c1ccc(NC(C)=O)cc1 | {
"ESOL (logS)": -7.7345442,
"LogP": 2.811400000000001,
"Molecular Weight": 335.38100000000003,
"QED": 0.8210022495634279
} | C16H17NO5S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[3*]OS(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]OS(=O)(=O)c1ccc([16*])cc1', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[3*]OS(=O)(=O)c1ccc([16*])cc1', ['5', '16']]] |
O=C(O)c1cnn(-c2ccc(COCc3ccccc3)cn2)c1 | {
"ESOL (logS)": -7.491664,
"LogP": 2.6823000000000006,
"Molecular Weight": 309.325,
"QED": 0.7572312366373458
} | C17H15N3O3 | ['[6*]C(=O)O', '[9*]n1cc([16*])cn1', '[14*]c1ccc([16*])cn1', '[4*]C[8*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[6*]C(=O)O', '[9*]n1cc([16*])cn1', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccc([16*])cn1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1cc([16*])cn1', '[14*]c1ccc([16*])cn1', ['9', '14']]] |
COc1ccc(N2CCN(CCCOc3cccc4c(=O)c5ccccc5oc34)CC2)cc1.Cl | {
"ESOL (logS)": -10.735801400000005,
"LogP": 4.967700000000006,
"Molecular Weight": 480.99200000000025,
"QED": 0.27486943460012336
} | C27H29ClN2O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N1CCN([5*])CC1', '[4*]CCC[4*]', '[3*]O[3*]', '[16*]c1cccc2c(=O)c3ccccc3oc12', 'Cl'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc2c(=O)c3ccccc3oc12', ['3', '16']], ['[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
CCCC(CCC)C(=O)Oc1cc(C)nc(O)c1[N+](=O)[O-] | {
"ESOL (logS)": -8.364343200000002,
"LogP": 3.1256200000000027,
"Molecular Weight": 296.32300000000004,
"QED": 0.47081326321869676
} | C14H20N2O5 | ['[1*]C(=O)C(CCC)CCC', '[3*]O[3*]', '[16*]c1cc(C)nc(O)c1[N+](=O)[O-]'] | [['[1*]C(=O)C(CCC)CCC', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1cc(C)nc(O)c1[N+](=O)[O-]', ['3', '16']]] |
Cc1nn(-c2ccccc2)c2c1C(c1ccco1)S2 | {
"ESOL (logS)": -5.2200708,
"LogP": 3.9688200000000027,
"Molecular Weight": 268.34099999999995,
"QED": 0.7043499609366358
} | C15H12N2OS | ['[9*]n1nc(C)c2c1SC2c1ccco1', '[16*]c1ccccc1'] | [['[9*]n1nc(C)c2c1SC2c1ccco1', '[16*]c1ccccc1', ['9', '16']]] |
Cn1nnc2cc(CNC(=O)c3cccc(Cl)c3)ccc21 | {
"ESOL (logS)": -5.2022148,
"LogP": 2.5517000000000003,
"Molecular Weight": 300.749,
"QED": 0.8084539050294721
} | C15H13ClN4O | ['[16*]c1ccc2c(c1)nnn2C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(Cl)c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)nnn2C', ['8', '16']]] |
COc1cc(C(=O)N2CC(=O)Nc3ccccc32)cc(Cl)c1OC | {
"ESOL (logS)": -5.742317000000002,
"LogP": 2.956100000000001,
"Molecular Weight": 346.7700000000001,
"QED": 0.9274061775613146
} | C17H15ClN2O4 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c(Cl)c1', '[1*]C([6*])=O', '[5*]N1CC(=O)Nc2ccccc21', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N1CC(=O)Nc2ccccc21', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c(Cl)c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c(Cl)c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c([16*])c(Cl)c1', ['6', '16']]] |
CC(=O)C(NC(=O)CN1CCOC(C)(C)C1)C(C)C | {
"ESOL (logS)": -5.407322599999999,
"LogP": 0.8269999999999995,
"Molecular Weight": 270.37299999999993,
"QED": 0.8035931586126415
} | C14H26N2O3 | ['[4*]C(C(C)=O)C(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCOC(C)(C)C1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C(C)=O)C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCOC(C)(C)C1', ['4', '5']]] |
CC(=O)Nc1ccc(CCNC(=O)NCc2nccs2)cc1 | {
"ESOL (logS)": -7.142434399999999,
"LogP": 2.1433999999999997,
"Molecular Weight": 318.402,
"QED": 0.7628812190006272
} | C15H18N4O2S | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nccs1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[14*]c1nccs1', ['8', '14']], ['[4*]CC[8*]'... |
O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CC1)c1cc2ccccc2s1 | {
"ESOL (logS)": -12.420739400000006,
"LogP": 2.729700000000002,
"Molecular Weight": 534.6820000000005,
"QED": 0.32873810825546884
} | C29H34N4O4S | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1([15*])CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCOCC1', '[14*]c1cc2ccccc2s1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[15*]C1([15*])CC1', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCOCC1... |
O=C(Nc1ccc2nc(NC(=O)[C@@H]3CCC[C@H](NCc4ccc5ccccc5n4)C3)sc2c1)C1CCCC1 | {
"ESOL (logS)": -11.641691800000004,
"LogP": 6.260300000000005,
"Molecular Weight": 527.6940000000002,
"QED": 0.2636161672406546
} | C30H33N5O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2s1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*][C@@H]1CCC[C@H]([15*])C1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccc2ccccc2n1', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2s1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2s1', ['5', '16']], ['[5*]N[5*]', '[15*][C@@H]1CCC[C@H]([15*])C1', ['5', '15']], ['[1*]C([6*])=O'... |
O=C(c1ccnc(OCC(F)F)c1)N1CCSc2ncccc21 | {
"ESOL (logS)": -6.371566200000001,
"LogP": 2.873000000000001,
"Molecular Weight": 337.35100000000006,
"QED": 0.8586006325484654
} | C15H13F2N3O2S | ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', '[3*]O[3*]', '[4*]CC(F)F', '[5*]N1CCSc2ncccc21'] | [['[1*]C([6*])=O', '[5*]N1CCSc2ncccc21', ['1', '5']], ['[3*]O[3*]', '[4*]CC(F)F', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc([16*])ccn1', ['3', '14']], ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', ['6', '16']]] |
O=C(Cn1ccnc1)NCCCOC1CCCCC1 | {
"ESOL (logS)": -7.430594399999999,
"LogP": 1.7386999999999992,
"Molecular Weight": 265.3569999999999,
"QED": 0.7639860075982275
} | C14H23N3O2 | ['[1*]C(=O)C[8*]', '[9*]n1ccnc1', '[5*]N[5*]', '[4*]CCC[4*]', '[3*]O[3*]', '[15*]C1CCCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[15*]C1CCCCC1', ['3', '15']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1ccnc1', ['8', '9']]] |
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCCN)NC(=... | {
"ESOL (logS)": -68.31189120000005,
"LogP": -7.5752999999998885,
"Molecular Weight": 2631.020999999996,
"QED": 0.009564969648059795
} | C123H176N32O31S | ['[11*]SC', '[1*]C(=O)[C@@H]([4*])CC[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1... | [['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(=O)O... |
CN(C)c1ccc(C(=O)NCCn2cnc3ccccc32)cc1 | {
"ESOL (logS)": -6.717336,
"LogP": 2.5323,
"Molecular Weight": 308.385,
"QED": 0.7878066502623806
} | C18H20N4O | ['[5*]N(C)C', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[9*]n1cnc2ccccc21'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N(C)C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]CC[8*]', '[9*]n1cnc2ccccc21', ['8', '9']]] |
O=C(O)CS(=O)(=O)c1ccc(-c2ccc3c(c2)OCO3)cc1 | {
"ESOL (logS)": -5.612574400000001,
"LogP": 1.9406,
"Molecular Weight": 320.3220000000001,
"QED": 0.925696584246954
} | C15H12O6S | ['[16*]c1ccc(S(=O)(=O)CC(=O)O)cc1', '[16*]c1ccc2c(c1)OCO2'] | [['[16*]c1ccc(S(=O)(=O)CC(=O)O)cc1', '[16*]c1ccc2c(c1)OCO2', ['16', '16']]] |
Cc1cc(NC(=O)C(C)Sc2nnc(-c3ccoc3C)n2C)no1 | {
"ESOL (logS)": -6.863401200000002,
"LogP": 2.799240000000001,
"Molecular Weight": 347.4000000000001,
"QED": 0.7084422665032075
} | C15H17N5O3S | ['[14*]c1cc(C)on1', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[11*]S[11*]', '[14*]c1nnc([14*])n1C', '[16*]c1ccoc1C'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1C', ['11', '14']], ['[14*]c1nnc([14*])n1C', '[16*]c1ccoc1C', ['14', '16']]] |
c1cnn(CC2CCCN2Cc2nnnn2C2CC2)c1 | {
"ESOL (logS)": -5.3202658,
"LogP": 0.8690999999999995,
"Molecular Weight": 273.344,
"QED": 0.8084848188699842
} | C13H19N7 | ['[9*]n1cccn1', '[8*]C[8*]', '[5*]N1CCCC1[13*]', '[4*]C[8*]', '[9*]n1nnnc1[14*]', '[15*]C1CC1'] | [['[4*]C[8*]', '[5*]N1CCCC1[13*]', ['4', '5']], ['[8*]C[8*]', '[9*]n1cccn1', ['8', '9']], ['[8*]C[8*]', '[5*]N1CCCC1[13*]', ['8', '13']], ['[4*]C[8*]', '[9*]n1nnnc1[14*]', ['8', '14']], ['[9*]n1nnnc1[14*]', '[15*]C1CC1', ['9', '15']]] |
CCCNC(=O)c1c(-c2c(F)cccc2Cl)noc1C | {
"ESOL (logS)": -6.632581400000001,
"LogP": 3.582320000000002,
"Molecular Weight": 296.72900000000004,
"QED": 0.9379286539157153
} | C14H14ClFN2O2 | ['[4*]CCC', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1noc(C)c1[16*]', '[16*]c1c(F)cccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1noc(C)c1[16*]', ['6', '16']], ['[14*]c1noc(C)c1[16*]', '[16*]c1c(F)cccc1Cl', ['14', '16']]] |
O=C(CC1C=CCC1)NCc1cccnc1-n1ccnc1 | {
"ESOL (logS)": -6.3716254,
"LogP": 2.2398,
"Molecular Weight": 282.34700000000004,
"QED": 0.8555614370111407
} | C16H18N4O | ['[1*]C(=O)C[8*]', '[15*]C1C=CCC1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ncccc1[16*]', '[9*]n1ccnc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[15*]C1C=CCC1', ['8', '15']], ['[4*]C[8*]', '[14*]c1ncccc1[16*]', ['8', '16']], ['[9*]n1ccnc1', '[14*]c1ncccc1[16*]', ['9', '14']]] |
COC(=O)CCC(=O)c1cc(C)cc(Cl)c1OC | {
"ESOL (logS)": -6.713954000000001,
"LogP": 2.7929200000000014,
"Molecular Weight": 270.712,
"QED": 0.6097808192202007
} | C13H15ClO4 | ['[3*]OC', '[1*]C(=O)CCC([6*])=O', '[16*]c1cc(C)cc(Cl)c1[16*]', '[3*]OC'] | [['[1*]C(=O)CCC([6*])=O', '[3*]OC', ['1', '3']], ['[3*]OC', '[16*]c1cc(C)cc(Cl)c1[16*]', ['3', '16']], ['[1*]C(=O)CCC([6*])=O', '[16*]c1cc(C)cc(Cl)c1[16*]', ['6', '16']]] |
COCCCn1c(=O)[nH]c(=O)c2c3c(cnc21)C(=O)CCC3 | {
"ESOL (logS)": -4.621960600000001,
"LogP": 0.6402999999999999,
"Molecular Weight": 303.31800000000015,
"QED": 0.8365123980833378
} | C15H17N3O4 | ['[3*]OC', '[4*]CCC[8*]', '[9*]n1c(=O)[nH]c(=O)c2c3c(cnc21)C(=O)CCC3'] | [['[3*]OC', '[4*]CCC[8*]', ['3', '4']], ['[4*]CCC[8*]', '[9*]n1c(=O)[nH]c(=O)c2c3c(cnc21)C(=O)CCC3', ['8', '9']]] |
NCc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)C2(NC(=O)c3cc4ccccc4s3)CCCCC2)cc1 | {
"ESOL (logS)": -13.219264600000002,
"LogP": 4.836600000000004,
"Molecular Weight": 568.7430000000002,
"QED": 0.21934383718840297
} | C33H36N4O3S | ['[8*]CN', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1([15*])CCCCC1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2ccccc2s1'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[15*]C1([15*])CCCCC1', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1... |
CC(C)(C)CCC(=O)Oc1cccc(C(=O)NC2CC2)c1 | {
"ESOL (logS)": -7.1557400000000015,
"LogP": 3.310500000000002,
"Molecular Weight": 289.3750000000001,
"QED": 0.6680625637417198
} | C17H23NO3 | ['[1*]C(=O)CCC(C)(C)C', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(=O)CCC(C)(C)C', '[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']]] |
CN(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1 | {
"ESOL (logS)": -6.2618872,
"LogP": 1.9244999999999999,
"Molecular Weight": 307.331,
"QED": 0.6727031776527008
} | C13H13N3O4S | ['CN(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1'] | [] |
CCc1nnc(NC(=O)CCn2ccccc2=O)s1 | {
"ESOL (logS)": -5.6170194,
"LogP": 1.2910000000000001,
"Molecular Weight": 278.337,
"QED": 0.8937523181316122
} | C12H14N4O2S | ['[8*]CC', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[9*]n1ccccc1=O'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C(=O)CC[8*]', '[9*]n1ccccc1=O', ['8', '9']], ['[8*]CC', '[14*]c1nnc([14*])s1', ['8', '14']]] |
COCC(=O)Nc1ccc2nc(NS(C)(=O)=O)sc2c1 | {
"ESOL (logS)": -5.7565322000000005,
"LogP": 1.2527000000000001,
"Molecular Weight": 315.37600000000003,
"QED": 0.8652623831662897
} | C11H13N3O4S2 | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2s1', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2s1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2s1', ['5', '16']]] |
COc1ccc(CCNc2nc(N)c(C(=O)N=C(N)N)nc2Cl)cc1OC.Cl | {
"ESOL (logS)": -7.730057200000001,
"LogP": 1.2194,
"Molecular Weight": 430.2960000000001,
"QED": 0.3733868372792818
} | C16H21Cl2N7O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]CC[8*]', '[5*]N[5*]', '[14*]c1nc(Cl)c([14*])nc1N', '[6*]C(=O)N=C(N)N', '[3*]OC', 'Cl'] | [['[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*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc(Cl)c([14*])nc1N', ['5', '14']], ['[6*]C(=O)N=C(N)N', '[14*]c1nc(Cl)c([14*])nc1N', ['6', '14']], ['[4*]CC[8*]', '[16*]c1ccc([16*])c([16*])c1',... |
Cc1c(C2CC2)nc2ccc(NC(=O)c3ncc(-c4ccc(F)nc4)cn3)cn12 | {
"ESOL (logS)": -7.117134800000001,
"LogP": 3.7635200000000015,
"Molecular Weight": 388.40600000000006,
"QED": 0.5381792831608616
} | C21H17FN6O | ['[14*]c1nc2ccc([16*])cn2c1C', '[15*]C1CC1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ncc([16*])cn1', '[16*]c1ccc(F)nc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2ccc([16*])cn2c1C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])cn1', ['6', '14']], ['[14*]c1nc2ccc([16*])cn2c1C', '[15*]C1CC1', ['14', '15']], ['[14*]c1ncc([16*])cn1', '[16*]c1ccc(F)nc1', ['16', '16']]] |
CN(CC(=O)Nc1cccc(Cl)c1-n1cccn1)S(C)(=O)=O | {
"ESOL (logS)": -6.123437600000001,
"LogP": 1.3555999999999997,
"Molecular Weight": 342.80800000000005,
"QED": 0.8886617250734885
} | C13H15ClN4O3S | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc(Cl)c1[16*]', '[9*]n1cccn1', '[12*]S(C)(=O)=O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1[16*]', ['5', '16']], ['[9*]n1cccn1', '[16*]c1cccc(Cl)c1[16*]', ['9', '16']]] |
O=C(Nc1ccc(Oc2ccc(O)cc2)cc1)c1cccc(O)c1 | {
"ESOL (logS)": -6.939970400000001,
"LogP": 4.142400000000002,
"Molecular Weight": 321.33200000000005,
"QED": 0.674510126782503
} | C19H15NO4 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccc(O)cc1', '[16*]c1cccc(O)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(O)cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(O)c1', ['6', '16']]] |
CCNC(=O)CN(C)C(=O)c1cnc(NC)s1 | {
"ESOL (logS)": -4.9147792,
"LogP": 0.39289999999999964,
"Molecular Weight": 256.331,
"QED": 0.7991042473008513
} | C10H16N4O2S | ['[4*]CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[14*]c1cnc([14*])s1', '[5*]NC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]NC', '[14*]c1cnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cnc([14*])s1', ['6', '14']]] |
Cc1ccc2oc(C(=O)Nc3cccc(C(F)(F)F)c3)cc2n1 | {
"ESOL (logS)": -5.818285600000001,
"LogP": 4.407320000000002,
"Molecular Weight": 320.27000000000004,
"QED": 0.7608389627003077
} | C16H11F3N2O2 | ['[14*]c1cc2nc(C)ccc2o1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc2nc(C)ccc2o1', ['6', '14']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']]] |
Cc1nc2cccc(-c3cc4c([nH]3)CCNC4=O)c2nc1N[C@H](C)C(F)(F)F | {
"ESOL (logS)": -6.2687718,
"LogP": 3.581920000000001,
"Molecular Weight": 389.381,
"QED": 0.639497294638296
} | C19H18F3N5O | ['[14*]c1nc2c([16*])cccc2nc1C', '[14*]c1cc2c([nH]1)CCNC2=O', '[5*]N[5*]', '[4*][C@H](C)C(F)(F)F'] | [['[4*][C@H](C)C(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2c([16*])cccc2nc1C', ['5', '14']], ['[14*]c1cc2c([nH]1)CCNC2=O', '[14*]c1nc2c([16*])cccc2nc1C', ['14', '16']]] |
CC(O)CN(C1CCCCC1)S(=O)(=O)c1cn(C)cn1 | {
"ESOL (logS)": -5.7210634,
"LogP": 1.1243,
"Molecular Weight": 301.412,
"QED": 0.8841921354737318
} | C13H23N3O3S | ['[4*]CC(C)O', '[5*]N([5*])[5*]', '[15*]C1CCCCC1', '[12*]S(=O)(=O)c1cn(C)cn1'] | [['[4*]CC(C)O', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1cn(C)cn1', ['5', '12']], ['[5*]N([5*])[5*]', '[15*]C1CCCCC1', ['5', '15']]] |
CCN(CC1CCOC1)C(=O)NCc1ccc(S(C)(=O)=O)cc1 | {
"ESOL (logS)": -7.1053619999999995,
"LogP": 1.6581,
"Molecular Weight": 340.44500000000005,
"QED": 0.854392976676681
} | C16H24N2O4S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[15*]C1CCOC1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(S(C)(=O)=O)cc1'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[15*]C1CCOC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccc(S(C)(=O)=O)cc1', ['8', '16... |
Cc1ccc2nc(C(=O)N3CC4CC(C3)c3cccc(=O)n3C4)cn2c1 | {
"ESOL (logS)": -3.7103868,
"LogP": 2.06392,
"Molecular Weight": 348.40600000000006,
"QED": 0.6763313690652343
} | C20H20N4O2 | ['[14*]c1cn2cc(C)ccc2n1', '[1*]C([6*])=O', '[5*]N1CC2CC(C1)c1cccc(=O)n1C2'] | [['[1*]C([6*])=O', '[5*]N1CC2CC(C1)c1cccc(=O)n1C2', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cn2cc(C)ccc2n1', ['6', '14']]] |
NNC(=O)c1cc(-c2ccccc2)sc1N | {
"ESOL (logS)": -3.3129391999999998,
"LogP": 1.6008,
"Molecular Weight": 233.296,
"QED": 0.4184394763726806
} | C11H11N3OS | ['[6*]C(=O)NN', '[14*]c1cc([16*])c(N)s1', '[16*]c1ccccc1'] | [['[6*]C(=O)NN', '[14*]c1cc([16*])c(N)s1', ['6', '16']], ['[14*]c1cc([16*])c(N)s1', '[16*]c1ccccc1', ['14', '16']]] |
O=C(NCc1cc(Cl)ccc1-n1cnnn1)[C@@H]1[C@H]2C[C@H]2CN1C(=O)[C@H](O)c1ccccc1 | {
"ESOL (logS)": -7.4468043999999995,
"LogP": 1.5123999999999989,
"Molecular Weight": 452.9020000000002,
"QED": 0.585816109731275
} | C22H21ClN6O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1[16*]', '[9*]n1cnnn1', '[5*]N1C[C@@H]2C[C@@H]2[C@H]1[13*]', '[1*]C(=O)[C@@H]([8*])O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([8*])O', '[5*]N1C[C@@H]2C[C@@H]2[C@H]1[13*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1C[C@@H]2C[C@@H]2[C@H]1[13*]', ['6', '13']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1[16*]', ['8', '16']], ['[1*]C(=O)[C@@H]([8*])O', '[16*]c1... |
Cc1cc(Oc2ncc(Cl)c(C)c2Cl)ccc1-c1c(C)ncc(=O)n1C | {
"ESOL (logS)": -7.215669800000003,
"LogP": 4.866660000000004,
"Molecular Weight": 390.27000000000015,
"QED": 0.6405994029991803
} | C19H17Cl2N3O2 | ['[16*]c1ccc([16*])c(C)c1', '[3*]O[3*]', '[14*]c1ncc(Cl)c(C)c1Cl', '[14*]c1c(C)ncc(=O)n1C'] | [['[3*]O[3*]', '[14*]c1ncc(Cl)c(C)c1Cl', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[14*]c1c(C)ncc(=O)n1C', '[16*]c1ccc([16*])c(C)c1', ['14', '16']]] |
Cc1cc(=O)n2c3ccccc3n(CC(O)CN3CCN(CCO)CC3)c2c1C#N | {
"ESOL (logS)": -6.4140510000000015,
"LogP": 0.40510000000000007,
"Molecular Weight": 409.49000000000035,
"QED": 0.6120016233506391
} | C22H27N5O3 | ['[9*]n1c2ccccc2n2c(=O)cc(C)c(C#N)c12', '[4*]CC(O)C[8*]', '[5*]N1CCN([5*])CC1', '[4*]CCO'] | [['[4*]CC(O)C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CCO', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC(O)C[8*]', '[9*]n1c2ccccc2n2c(=O)cc(C)c(C#N)c12', ['8', '9']]] |
Cc1ccc(Cn2nccc2NC(=O)Cc2ccc(C)s2)o1 | {
"ESOL (logS)": -7.231349800000002,
"LogP": 3.3839400000000017,
"Molecular Weight": 315.3980000000001,
"QED": 0.7849046515004438
} | C16H17N3O2S | ['[14*]c1ccc(C)o1', '[8*]C[8*]', '[9*]n1nccc1[14*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1ccc(C)s1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[8*]C[8*]', '[9*]n1nccc1[14*]', ['8', '9']], ['[8*]C[8*]', '[14*]c1ccc(C)o1', ['8', '14']], ['[1*]C(=O)C[8*]', '[14*]c1ccc(C)s1', ['8', '14']]] |
CNc1nc(C#N)nc(N(C)C)c1N | {
"ESOL (logS)": -2.0078546,
"LogP": 0.03817999999999999,
"Molecular Weight": 192.22599999999997,
"QED": 0.6870017115258991
} | C8H12N6 | ['[5*]NC', '[14*]c1nc(C#N)nc([14*])c1N', '[5*]N(C)C'] | [['[5*]NC', '[14*]c1nc(C#N)nc([14*])c1N', ['5', '14']], ['[5*]N(C)C', '[14*]c1nc(C#N)nc([14*])c1N', ['5', '14']]] |
CC(c1ccccc1)N(CC1CC1)C(=O)NCCN1CCOCC1 | {
"ESOL (logS)": -8.386934,
"LogP": 2.501400000000001,
"Molecular Weight": 331.4600000000001,
"QED": 0.8348432880199059
} | C19H29N3O2 | ['[4*]C([8*])C', '[16*]c1ccccc1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[15*]C1CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCOCC1'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[... |
c1ccc2c(c1)/C(=N\NC1=NCCN1)c1nc3ccccc3nc1-2 | {
"ESOL (logS)": -3.2051644,
"LogP": 1.9113999999999998,
"Molecular Weight": 314.35200000000003,
"QED": 0.5263786686710572
} | C18H14N6 | ['c1ccc2c(c1)/C(=N\\NC1=NCCN1)c1nc3ccccc3nc1-2'] | [] |
O[C@H]1CO[C@@H](Oc2ccc3ccccc3c2)[C@H](O)[C@H]1O | {
"ESOL (logS)": -2.9192736,
"LogP": 0.6575999999999997,
"Molecular Weight": 276.288,
"QED": 0.7506234316796104
} | C15H16O5 | ['[13*][C@@H]1OC[C@H](O)[C@H](O)[C@H]1O', '[3*]O[3*]', '[16*]c1ccc2ccccc2c1'] | [['[3*]O[3*]', '[13*][C@@H]1OC[C@H](O)[C@H](O)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[16*]c1ccc2ccccc2c1', ['3', '16']]] |
CCN1CC(C(=O)NCCNc2ncc(Cl)cc2Cl)CC1=O | {
"ESOL (logS)": -7.148913,
"LogP": 1.7849000000000002,
"Molecular Weight": 345.2300000000001,
"QED": 0.7711718388612271
} | C14H18Cl2N4O2 | ['[8*]CC', '[10*]N1CC([15*])CC1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[14*]c1ncc(Cl)cc1Cl'] | [['[1*]C([6*])=O', '[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*]c1ncc(Cl)cc1Cl', ['5', '14']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[8*]CC', '[10*]N1CC([15*])CC1=O', ['8', '10']]] |
Cc1nn(CC(=O)NCCCN2CCCCC2)c(=O)c2cccn12 | {
"ESOL (logS)": -6.3746746,
"LogP": 0.7966199999999997,
"Molecular Weight": 331.41999999999996,
"QED": 0.794853385389323
} | C17H25N5O2 | ['[9*]n1nc(C)n2cccc2c1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCCCC1', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1nc(C)n2cccc2c1=O', ['8', '9']]] |
COc1cccc2cc(C(=O)Nc3ccc4oc(=O)[nH]c4c3)oc12 | {
"ESOL (logS)": -5.5793764,
"LogP": 3.1282000000000005,
"Molecular Weight": 324.29200000000003,
"QED": 0.6031892992982123
} | C17H12N2O5 | ['[3*]OC', '[14*]c1cc2cccc([16*])c2o1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2oc(=O)[nH]c2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cc2cccc([16*])c2o1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc2oc(=O)[nH]c2c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc2cccc([16*])c2o1', ['6', '14']]] |
COc1cc(N)c(C(=O)NC2CCCCC2C)cc1OC | {
"ESOL (logS)": -5.8512848,
"LogP": 2.594500000000001,
"Molecular Weight": 292.379,
"QED": 0.8365746154598674
} | C16H24N2O3 | ['[3*]OC', '[16*]c1cc([16*])c(N)cc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCCC1C', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c(N)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(N)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[15*]C1CCCCC1C', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c(N)cc1[16*]', ['6', '16']]] |
O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)Nc1ccc2c(c1)CCC2 | {
"ESOL (logS)": -7.647989200000002,
"LogP": 2.7737000000000007,
"Molecular Weight": 433.9610000000003,
"QED": 0.7867082422840624
} | C21H24ClN3O3S | ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccc(Cl)cc1', '[5*]N[5*]', '[16*]c1ccc2c(c1)CCC2'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccc(Cl)cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)CCC2', ['5', '16']]] |
O=C([O-])c1ccc([S@](=O)[C@H]2CCOC3(CCCC3)C2)cc1 | {
"ESOL (logS)": -4.741009199999999,
"LogP": 1.6494999999999997,
"Molecular Weight": 307.39099999999996,
"QED": 0.8513916343981172
} | C16H19O4S- | ['[6*]C(=O)[O-]', '[16*]c1ccc([S@](=O)[C@H]2CCOC3(CCCC3)C2)cc1'] | [['[6*]C(=O)[O-]', '[16*]c1ccc([S@](=O)[C@H]2CCOC3(CCCC3)C2)cc1', ['6', '16']]] |
CCCCOc1c(N(CCc2ccccc2)NC(=O)CNC(=O)OCc2ccccc2)c(=O)c1=O | {
"ESOL (logS)": -13.394070600000001,
"LogP": 2.4682000000000004,
"Molecular Weight": 479.5330000000003,
"QED": 0.21991174422449916
} | C26H29N3O6 | ['[4*]CCCC', '[3*]O[3*]', '[4*]CC(=O)NN(CC[8*])c1c([16*])c(=O)c1=O', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCCC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC(=O)NN(CC[8*])c1c([16*])c(=O)c1=O', ['3', '16']], ['[4*]CC(=O)NN(CC[8*])c1c([16*])c(=O)c1=O', '[5*]N[5*]', ['4', '5']], ['[4*]CC(=O... |
CCc1cc2c(SCc3cc(O)n[nH]3)nc(C)nc2s1 | {
"ESOL (logS)": -6.240144800000001,
"LogP": 3.283120000000001,
"Molecular Weight": 306.41600000000005,
"QED": 0.5713071153849499
} | C13H14N4OS2 | ['[8*]CC', '[14*]c1cc2c([14*])nc(C)nc2s1', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1cc(O)n[nH]1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[8*]CC', '[14*]c1cc2c([14*])nc(C)nc2s1', ['8', '14']], ['[4*]C[8*]', '[14*]c1cc(O)n[nH]1', ['8', '14']], ['[11*]S[11*]', '[14*]c1cc2c([14*])nc(C)nc2s1', ['11', '14']]] |
CCC(=O)Nc1ccc(NC(=O)NCCCn2cccn2)cc1 | {
"ESOL (logS)": -8.052679399999999,
"LogP": 2.4434000000000005,
"Molecular Weight": 315.37699999999995,
"QED": 0.6857297900668855
} | C16H21N5O2 | ['[1*]C(=O)CC', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1cccn1'] | [['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]CCC[8*]', '[9*]n1cccn1', ['8', '9']]] |
CC(NC(=O)Nc1cccc2ccccc12)c1cccnc1 | {
"ESOL (logS)": -6.196419800000001,
"LogP": 4.117500000000002,
"Molecular Weight": 291.354,
"QED": 0.7624249107028878
} | C18H17N3O | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc2ccccc12', '[16*]c1cccnc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc2ccccc12', ['5', '16']], ['[4*]C([8*])C', '[16*]c1cccnc1', ['8', '16']]] |
Oc1ccc(-c2cc(NC3CCCNC3)c3ccncc3c2)cc1 | {
"ESOL (logS)": -5.954248600000001,
"LogP": 3.771300000000002,
"Molecular Weight": 319.408,
"QED": 0.6876491886134708
} | C20H21N3O | ['[16*]c1ccc(O)cc1', '[16*]c1cc([16*])c2ccncc2c1', '[5*]N[5*]', '[15*]C1CCCNC1'] | [['[5*]N[5*]', '[16*]c1cc([16*])c2ccncc2c1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCNC1', ['5', '15']], ['[16*]c1ccc(O)cc1', '[16*]c1cc([16*])c2ccncc2c1', ['16', '16']]] |
COc1cccc2c1OCC(Cc1ccnc(N)n1)C2 | {
"ESOL (logS)": -4.518739999999999,
"LogP": 1.8612,
"Molecular Weight": 271.32,
"QED": 0.9223205751146819
} | C15H17N3O2 | ['[3*]OC', '[15*]C1COc2c([16*])cccc2C1', '[8*]C[8*]', '[14*]c1ccnc(N)n1'] | [['[3*]OC', '[15*]C1COc2c([16*])cccc2C1', ['3', '16']], ['[8*]C[8*]', '[14*]c1ccnc(N)n1', ['8', '14']], ['[8*]C[8*]', '[15*]C1COc2c([16*])cccc2C1', ['8', '15']]] |
Cc1ccc(F)cc1-c1csc(C(N)CO)n1 | {
"ESOL (logS)": -4.6456704,
"LogP": 2.2497200000000004,
"Molecular Weight": 252.31400000000002,
"QED": 0.880458803198505
} | C12H13FN2OS | ['[16*]c1cc(F)ccc1C', '[14*]c1csc([14*])n1', '[8*]C(N)CO'] | [['[8*]C(N)CO', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[16*]c1cc(F)ccc1C', ['14', '16']]] |
c1ccc2c(c1)C1CC(CN3CCOCC3)C2c2ccccc21 | {
"ESOL (logS)": -5.359627200000001,
"LogP": 3.6159000000000026,
"Molecular Weight": 305.42099999999994,
"QED": 0.8401144272231912
} | C21H23NO | ['[15*]C1CC2c3ccccc3C1c1ccccc12', '[4*]C[8*]', '[5*]N1CCOCC1'] | [['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]C[8*]', '[15*]C1CC2c3ccccc3C1c1ccccc12', ['8', '15']]] |
CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1CC(O)C(CO)C1 | {
"ESOL (logS)": -6.2100116000000005,
"LogP": 1.7453999999999996,
"Molecular Weight": 327.8080000000001,
"QED": 0.7695238803558103
} | C16H22ClNO4 | ['[1*]C(=O)C([4*])(C)C', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1', '[5*]N[5*]', '[15*]C1CC([15*])C(O)C1', '[8*]CO'] | [['[1*]C(=O)C([4*])(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']], ['[5*]N[5*]', '[15*]C1CC([15*])C(O)C1', ['5', '15']], ['[8*]CO', '[15*]C1CC([15*])C(O)C1', ['8', '15']]] |
CCOc1ncccc1NC(=O)c1cccc(C)n1 | {
"ESOL (logS)": -5.5999092,
"LogP": 2.43602,
"Molecular Weight": 257.29299999999995,
"QED": 0.913254953744746
} | C14H15N3O2 | ['[4*]CC', '[3*]O[3*]', '[14*]c1ncccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccc(C)n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[5*]N[5*]', '[14*]c1ncccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cccc(C)n1', ['6', '14']]] |
O=C(c1cccc(-n2cccn2)n1)N1CCC(c2ccc(O)cc2)CC1 | {
"ESOL (logS)": -5.7095182000000015,
"LogP": 2.992700000000002,
"Molecular Weight": 348.4060000000001,
"QED": 0.7897807538874826
} | C20H20N4O2 | ['[1*]C([6*])=O', '[14*]c1cccc([14*])n1', '[9*]n1cccn1', '[5*]N1CCC([15*])CC1', '[16*]c1ccc(O)cc1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cccc([14*])n1', ['6', '14']], ['[9*]n1cccn1', '[14*]c1cccc([14*])n1', ['9', '14']], ['[5*]N1CCC([15*])CC1', '[16*]c1ccc(O)cc1', ['15', '16']]] |
Cn1c(=O)oc2cc(S(=O)(=O)CCC(=O)NCc3ccccc3)ccc21 | {
"ESOL (logS)": -7.1547626,
"LogP": 1.611699999999999,
"Molecular Weight": 374.41800000000006,
"QED": 0.7067854907406096
} | C18H18N2O5S | ['[1*]C(=O)CCS(=O)(=O)c1ccc2c(c1)oc(=O)n2C', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CCS(=O)(=O)c1ccc2c(c1)oc(=O)n2C', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(C)N1CCC(Oc2ccc3[nH]c(C(=O)N4CCS(=O)(=O)CC4)cc3c2)CC1 | {
"ESOL (logS)": -6.447954400000002,
"LogP": 2.2901,
"Molecular Weight": 419.5470000000003,
"QED": 0.8222313927893274
} | C21H29N3O4S | ['[4*]C(C)C', '[5*]N1CCC([15*])CC1', '[3*]O[3*]', '[14*]c1cc2cc([16*])ccc2[nH]1', '[1*]C([6*])=O', '[5*]N1CCS(=O)(=O)CC1'] | [['[1*]C([6*])=O', '[5*]N1CCS(=O)(=O)CC1', ['1', '5']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[3*]O[3*]', '[14*]c1cc2cc([16*])ccc2[nH]1', ['3', '16']], ['[4*]C(C)C', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2cc([16*])ccc2[nH]1', ['6', '14']]] |
Cc1ccc(C2=Nc3nc(CCCO)nn3C(c3ccco3)C2)cc1 | {
"ESOL (logS)": -7.191190600000002,
"LogP": 3.218320000000002,
"Molecular Weight": 336.3950000000001,
"QED": 0.7759601859559763
} | C19H20N4O2 | ['[14*]c1nc2n(n1)C(c1ccco1)CC(c1ccc(C)cc1)=N2', '[8*]CCCO'] | [['[8*]CCCO', '[14*]c1nc2n(n1)C(c1ccco1)CC(c1ccc(C)cc1)=N2', ['8', '14']]] |
O=C(CNc1cc(F)ccc1Cl)N1CCOCC1 | {
"ESOL (logS)": -4.5891573999999995,
"LogP": 1.7498,
"Molecular Weight": 272.70700000000005,
"QED": 0.9114864514983418
} | C12H14ClFN2O2 | ['[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cc(F)ccc1Cl', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(F)ccc1Cl', ['5', '16']]] |
CC1CN(C(=O)Nc2ccc3c(c2)OCO3)CC(C)O1 | {
"ESOL (logS)": -3.2710416,
"LogP": 2.0564,
"Molecular Weight": 278.308,
"QED": 0.8538621898088204
} | C14H18N2O4 | ['[5*]N1CC(C)OC(C)C1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C([1*])=O', '[5*]N1CC(C)OC(C)C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2', ['5', '16']]] |
COc1ccc(Cc2nc3cc(C(F)(F)F)ccc3n2C[C@H]2CCCN3CCCC[C@H]23)cc1 | {
"ESOL (logS)": -9.841718000000006,
"LogP": 5.919000000000006,
"Molecular Weight": 457.54000000000036,
"QED": 0.4765541279377491
} | C26H30F3N3O | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[9*]n1c([14*])nc2cc([16*])ccc21', '[8*]C(F)(F)F', '[8*]C[8*]', '[15*][C@H]1CCCN2CCCC[C@H]12'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]C[8*]', '[9*]n1c([14*])nc2cc([16*])ccc21', ['8', '9']], ['[8*]C[8*]', '[9*]n1c([14*])nc2cc([16*])ccc21', ['8', '14']], ['[8*]C[8*]', '[15*][C@H]1CCCN2CCCC[C@H]12', ['8', '15']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(F)(F)F', '[9*]n1c([14*])nc... |
Cc1ccc2cnn(CCC(=O)NCCc3ccc(C)o3)c2c1 | {
"ESOL (logS)": -7.7675252000000015,
"LogP": 2.995140000000002,
"Molecular Weight": 311.38500000000005,
"QED": 0.7610551845549918
} | C18H21N3O2 | ['[9*]n1ncc2ccc(C)cc21', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1ccc(C)o1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[9*]n1ncc2ccc(C)cc21', ['8', '9']], ['[4*]CC[8*]', '[14*]c1ccc(C)o1', ['8', '14']]] |
COC1CCCN(C(=O)c2cc(Cl)ccc2-n2cnnn2)C1 | {
"ESOL (logS)": -4.6459826,
"LogP": 1.5667,
"Molecular Weight": 321.7680000000001,
"QED": 0.857592100192188
} | C14H16ClN5O2 | ['[3*]OC', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1[16*]', '[9*]n1cnnn1'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]OC', '[5*]N1CCCC([15*])C1', ['3', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1[16*]', ['6', '16']], ['[9*]n1cnnn1', '[16*]c1ccc(Cl)cc1[16*]', ['9', '16']]] |
Cl.O=C(NCCNCC(O)COc1ccc(O)cc1)N1CCOCC1 | {
"ESOL (logS)": -7.546901600000001,
"LogP": 0.18509999999999915,
"Molecular Weight": 375.8530000000002,
"QED": 0.48345573016345184
} | C16H26ClN3O5 | ['Cl', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[4*]CC(O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(O)cc1', '[5*]N1CCOCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(O)cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC(O)C[4*]', '[5*]N[5*]', ['4', '5']]] |
CCOC(=O)c1nnn(Cc2ccccc2)c1O | {
"ESOL (logS)": -4.6324558,
"LogP": 1.2086999999999997,
"Molecular Weight": 247.25400000000002,
"QED": 0.8215162988957598
} | C12H13N3O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1nnc([14*])c1O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[9*]n1nnc([14*])c1O', ['6', '14']], ['[8*]C[8*]', '[9*]n1nnc([14*])c1O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCOP1(=O)N=C(C2=C(O)C(C(C)(C)C)N(CCC(C)(C)C)C2=O)Nc2ccc(C#N)cc21 | {
"ESOL (logS)": -8.929360600000004,
"LogP": 4.742380000000004,
"Molecular Weight": 472.5260000000003,
"QED": 0.5982439854161697
} | C24H33N4O4P | ['[4*]CC', '[3*]OP1(=O)N=C(C2=C(O)C([13*])N([10*])C2=O)Nc2ccc(C#N)cc21', '[8*]C(C)(C)C', '[8*]CCC(C)(C)C'] | [['[3*]OP1(=O)N=C(C2=C(O)C([13*])N([10*])C2=O)Nc2ccc(C#N)cc21', '[4*]CC', ['3', '4']], ['[8*]CCC(C)(C)C', '[3*]OP1(=O)N=C(C2=C(O)C([13*])N([10*])C2=O)Nc2ccc(C#N)cc21', ['8', '10']], ['[8*]C(C)(C)C', '[3*]OP1(=O)N=C(C2=C(O)C([13*])N([10*])C2=O)Nc2ccc(C#N)cc21', ['8', '13']]] |
FC1(F)CC(Nc2nc(NC3CC(F)(F)C3)nc(-c3cncc(Cl)n3)n2)C1 | {
"ESOL (logS)": -7.592136200000002,
"LogP": 3.401200000000001,
"Molecular Weight": 403.7710000000001,
"QED": 0.7394623119137108
} | C15H14ClF4N7 | ['[15*]C1CC(F)(F)C1', '[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', '[5*]N[5*]', '[15*]C1CC(F)(F)C1', '[14*]c1cncc(Cl)n1'] | [['[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CC(F)(F)C1', ['5', '15']], ['[5*]N[5*]', '[15*]C1CC(F)(F)C1', ['5', '15']], ['[14*]c1nc([14*])nc([14*])n1', '[14*]c1cncc(Cl)n1', ['14', '14']]] |
CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(NCC(F)F)ncc3F)C2)cc1 | {
"ESOL (logS)": -9.840246800000003,
"LogP": 3.1475000000000017,
"Molecular Weight": 423.439,
"QED": 0.679258212012264
} | C20H24F3N5O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*][C@H]([8*])C', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[5*]N1CC[C@@H]([15*])C1', '[14*]c1ncc(F)c([14*])n1', '[5*]N[5*]', '[4*]CC(F)F'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[5*]N1CC[C@@H]([15*])C1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CC(F)F', '[5*]N[5*]', ['4', '5']], ['[5*]N1CC[C@@H]([15*])C1', '[14*]c1ncc(F)c([14*])n1', ['5', '14']], ['[5*]N[5*]', ... |
CN(C(=O)c1ccc(C#N)cc1)C1CCc2ccccc21 | {
"ESOL (logS)": -4.991503200000001,
"LogP": 3.3177800000000017,
"Molecular Weight": 276.339,
"QED": 0.8442221070684974
} | C18H16N2O | ['[5*]N(C)C1CCc2ccccc21', '[1*]C([6*])=O', '[16*]c1ccc(C#N)cc1'] | [['[1*]C([6*])=O', '[5*]N(C)C1CCc2ccccc21', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C#N)cc1', ['6', '16']]] |
CCOC(=O)N[C@H]1CC[C@@H](/C=C(\C)[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@]3(O)O[C@H]([C@@H](OC)C[C@@H](C)C/C(C)=C/[C@@H](CC)C(=O)C[C@H](O)[C@H]2C)[C@@H](OC)C[C@H]3C)C[C@H]1OC | {
"ESOL (logS)": -13.348034800000002,
"LogP": 5.226700000000006,
"Molecular Weight": 863.0989999999999,
"QED": 0.16333019934087986
} | C46H74N2O13 | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[7*]=C[C@@H]1CC[C@H]([15*])[C@H]([15*])C1', '[7*]=C(C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]([C@@H]([15*])C[C@@H](C)C/C(C)=C/[C@@H]([15*])C(=O)C[C@H](O)[C@H]1C)[C@@H]([15*])C[C@H]2C', '[3*]OC', '[8*]CC', '[3*]OC', '[3*]OC'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[7*]=C(C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]([C@@H]([15*])C[C@@H](C)C/C(C)=C/[C@@H]([15*])C(=O)C[C@H](O)[C@H]1C)[C@@H]([15*])C[C@H]2C', ['3', '15']], ['[3*]OC', '[7*]=C... |
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