smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
COc1ccccc1-c1ccc(/C=C2\SC(=S)NC2=O)o1 | {
"ESOL (logS)": -5.801544200000001,
"LogP": 3.4440000000000017,
"Molecular Weight": 317.391,
"QED": 0.6939914200156462
} | C15H11NO3S2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[7*]=Cc1ccc([14*])o1', '[7*]=C1SC(=S)NC1=O'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[7*]=Cc1ccc([14*])o1', '[7*]=C1SC(=S)NC1=O', ['7', '7']], ['[7*]=Cc1ccc([14*])o1', '[16*]c1ccccc1[16*]', ['14', '16']]] |
CC(C)(C)n1cc(C(=O)Oc2cccc(N3CCCC3=O)c2)cn1 | {
"ESOL (logS)": -5.639763800000001,
"LogP": 2.9841000000000015,
"Molecular Weight": 327.38400000000007,
"QED": 0.6420218223512854
} | C18H21N3O3 | ['[8*]C(C)(C)C', '[9*]n1cc([16*])cn1', '[1*]C([6*])=O', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[10*]N1CCCC1=O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[9*]n1cc([16*])cn1', ['6', '16']], ['[8*]C(C)(C)C', '[9*]n1cc([16*])cn1', ['8', '9']], ['[10*]N1CCCC1=O', '[16*]c1cccc([16*])c1', ['10', '16']]] |
NC(=O)c1ccc(OC(=O)CCc2ccccc2)cc1 | {
"ESOL (logS)": -6.409591000000001,
"LogP": 2.3237000000000005,
"Molecular Weight": 269.29999999999995,
"QED": 0.6686444948617836
} | C16H15NO3 | ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)CC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CC[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cnccc1-c1cc(C(F)(F)F)cc(C2(C(C)C)C(C#N)=C(N)Oc3n[nH]c(C)c32)c1 | {
"ESOL (logS)": -7.645005200000004,
"LogP": 5.1357200000000045,
"Molecular Weight": 453.4680000000002,
"QED": 0.5722383630723202
} | C24H22F3N5O | ['[16*]c1ccncc1C', '[16*]c1cc([16*])cc(C2(C(C)C)C(C#N)=C(N)Oc3n[nH]c(C)c32)c1', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[16*]c1cc([16*])cc(C2(C(C)C)C(C#N)=C(N)Oc3n[nH]c(C)c32)c1', ['8', '16']], ['[16*]c1ccncc1C', '[16*]c1cc([16*])cc(C2(C(C)C)C(C#N)=C(N)Oc3n[nH]c(C)c32)c1', ['16', '16']]] |
O=C(Nc1cccc(-c2cnc3c(NC(=O)c4ccc(Cl)c(C(F)(F)F)c4)nccn23)c1)c1ccc(Cl)c(C(F)(F)F)c1 | {
"ESOL (logS)": -12.230340000000002,
"LogP": 8.245300000000002,
"Molecular Weight": 638.3550000000002,
"QED": 0.18997830620581385
} | C28H15Cl2F6N5O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[14*]c1nccn2c([14*])cnc12', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)c([16*])c1', '[8*]C(F)(F)F', '[16*]c1ccc(Cl)c([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nccn2c([14*])cnc12', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)c([16*])c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)c([16*])c1', ['6', '16']], ['... |
Cn1cccc1C(=O)OCc1coc(-c2ccccc2)n1 | {
"ESOL (logS)": -6.133626800000001,
"LogP": 3.0371000000000015,
"Molecular Weight": 282.299,
"QED": 0.6900839862689986
} | C16H14N2O3 | ['[14*]c1cccn1C', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1coc([14*])n1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1cccn1C', ['6', '14']], ['[4*]C[8*]', '[14*]c1coc([14*])n1', ['8', '14']], ['[14*]c1coc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
CCC[C@H](OCc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O | {
"ESOL (logS)": -9.808007000000003,
"LogP": 4.776900000000004,
"Molecular Weight": 318.80000000000007,
"QED": 0.7989891631203628
} | C18H19ClO3 | ['[4*][C@@H](CCC)C(=O)O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccc(Cl)cc1'] | [['[3*]O[3*]', '[4*][C@@H](CCC)C(=O)O', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccc(Cl)cc1', ['16', '16']]] |
CC(=O)c1c(C)n(-c2ccc(Cl)cc2)c2ccc(OCc3nc(N)nc(N)n3)cc12 | {
"ESOL (logS)": -7.847522800000003,
"LogP": 3.723320000000001,
"Molecular Weight": 422.87600000000026,
"QED": 0.4696284870620945
} | C21H19ClN6O2 | ['[6*]C(C)=O', '[9*]n1c(C)c([16*])c2cc([16*])ccc21', '[16*]c1ccc(Cl)cc1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1nc(N)nc(N)n1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[9*]n1c(C)c([16*])c2cc([16*])ccc21', ['3', '16']], ['[6*]C(C)=O', '[9*]n1c(C)c([16*])c2cc([16*])ccc21', ['6', '16']], ['[4*]C[8*]', '[14*]c1nc(N)nc(N)n1', ['8', '14']], ['[9*]n1c(C)c([16*])c2cc([16*])ccc21', '[16*]c1ccc(Cl)cc1', ['9', '16']]] |
CCCS(=O)(=O)Nc1ccc(F)c(-c2cc3cnccc3cn2)c1F | {
"ESOL (logS)": -7.810832800000001,
"LogP": 3.726700000000002,
"Molecular Weight": 363.389,
"QED": 0.749746856921949
} | C17H15F2N3O2S | ['[12*]S(=O)(=O)CCC', '[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1F', '[14*]c1cc2cnccc2cn1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)CCC', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1F', ['5', '16']], ['[14*]c1cc2cnccc2cn1', '[16*]c1ccc(F)c([16*])c1F', ['14', '16']]] |
O=C(NC[C@H]1CN(C(=O)c2ccccc2)CCO1)c1ccccc1Cl | {
"ESOL (logS)": -6.405645,
"LogP": 2.6109999999999998,
"Molecular Weight": 358.82500000000005,
"QED": 0.9135763580751874
} | C19H19ClN2O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[5*]N1CCO[C@@H]([13*])C1', '[1*]C([6*])=O', '[16*]c1ccccc1', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCO[C@@H]([13*])C1', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1Cl', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[4*]C[8*]', '[5*]N1CCO[C@@H]([13*])C1', ['8', '13']]] |
CC(=O)Nc1cc(C(=O)Nc2ccc(-c3cnco3)cc2)ccc1F | {
"ESOL (logS)": -6.833403200000001,
"LogP": 3.6914000000000016,
"Molecular Weight": 339.326,
"QED": 0.7590844869693046
} | C18H14FN3O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[14*]c1cnco1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c([16*])c1', ['6', '16']], ['[14*]c1cnco1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1sc([C@@H]2CCCN2C(=O)CN(C)C)cc1C(=O)Nc1ncc(Cl)s1.Cl | {
"ESOL (logS)": -8.425800400000004,
"LogP": 4.065620000000004,
"Molecular Weight": 449.42900000000003,
"QED": 0.7477755154794369
} | C17H22Cl2N4O2S2 | ['[14*]c1cc([16*])c(C)s1', '[5*]N1CCC[C@H]1[13*]', '[1*]C(=O)C[4*]', '[5*]N(C)C', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ncc(Cl)s1', 'Cl'] | [['[1*]C(=O)C[4*]', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N(C)C', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc(Cl)s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c(C)s1', ['6', '16']], ['[5*]N1CCC[C@H]1[13*]', '[14*]c1cc([16*])c(C)s1', ['13', '14']]] |
COc1ccc2c3c1OC1[C@H](O)CCC4[C@@H](C2)N(C)CC[C@]314 | {
"ESOL (logS)": -3.2054062000000005,
"LogP": 1.7251,
"Molecular Weight": 301.3860000000001,
"QED": 0.857564110359614
} | C18H23NO3 | ['[3*]OC', '[16*]c1ccc2c3c1OC1[C@H](O)CCC4[C@@H](C2)N(C)CC[C@]314'] | [['[3*]OC', '[16*]c1ccc2c3c1OC1[C@H](O)CCC4[C@@H](C2)N(C)CC[C@]314', ['3', '16']]] |
Cc1cc([N+](=O)[O-])ccc1C(=O)Nc1cnn(CC(C)C)c1 | {
"ESOL (logS)": -6.913523400000002,
"LogP": 3.008020000000001,
"Molecular Weight": 302.33400000000006,
"QED": 0.6786942334344275
} | C15H18N4O3 | ['[16*]c1ccc([N+](=O)[O-])cc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1cc([16*])cn1', '[8*]CC(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([N+](=O)[O-])cc1C', ['6', '16']], ['[8*]CC(C)C', '[9*]n1cc([16*])cn1', ['8', '9']]] |
Cc1cccc(CN(C(=O)c2cccc(N3C(=O)CCC3=O)c2)C2CC2)c1 | {
"ESOL (logS)": -7.764588400000002,
"LogP": 3.4532200000000026,
"Molecular Weight": 362.4290000000002,
"QED": 0.7656636463153766
} | C22H22N2O3 | ['[16*]c1cccc(C)c1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[10*]N1C(=O)CCC1=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc(C)c1', ['8', '16']], ['[10*]N1C(=O)CCC1=O', '[16*]c1cccc([16*])c1', ['10', '16']]] |
COC(=O)c1ccc(SC)cn1 | {
"ESOL (logS)": -3.1938014,
"LogP": 1.5900999999999998,
"Molecular Weight": 183.232,
"QED": 0.5153068588763893
} | C8H9NO2S | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', '[11*]SC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '14']], ['[11*]SC', '[14*]c1ccc([16*])cn1', ['11', '16']]] |
NCCCCNC1=NCCCCC1 | {
"ESOL (logS)": -4.417515799999999,
"LogP": 1.2873999999999999,
"Molecular Weight": 183.29899999999995,
"QED": 0.6451764959011378
} | C10H21N3 | ['[4*]CCCCN', '[5*]NC1=NCCCCC1'] | [['[4*]CCCCN', '[5*]NC1=NCCCCC1', ['4', '5']]] |
O=C(Nc1ccc(C(F)(F)F)nc1)Nc1ccc([C@@H]2CNCCO2)cc1Cl | {
"ESOL (logS)": -6.639866600000001,
"LogP": 4.058700000000002,
"Molecular Weight": 400.7880000000001,
"QED": 0.725994632577499
} | C17H16ClF3N4O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[8*]C(F)(F)F', '[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', '[13*][C@@H]1CNCCO1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[8*]C(F)(F)F', '[14*]c1ccc([16*])cn1', ['8', '14']], ['[13*][C@@H]1CNCCO1', '[16*]c1ccc([16*])c(Cl)c1', ['13', '16']]] |
CC(C)Cn1c(C[C@H]2CCN(C(=O)C(C)(C)C)C2)nc2cccnc21 | {
"ESOL (logS)": -6.879791400000001,
"LogP": 3.5244000000000026,
"Molecular Weight": 342.487,
"QED": 0.8540033163669888
} | C20H30N4O | ['[8*]CC(C)C', '[9*]n1c([14*])nc2cccnc21', '[8*]C[8*]', '[5*]N1CC[C@H]([15*])C1', '[1*]C(=O)C(C)(C)C'] | [['[1*]C(=O)C(C)(C)C', '[5*]N1CC[C@H]([15*])C1', ['1', '5']], ['[8*]CC(C)C', '[9*]n1c([14*])nc2cccnc21', ['8', '9']], ['[8*]C[8*]', '[9*]n1c([14*])nc2cccnc21', ['8', '14']], ['[8*]C[8*]', '[5*]N1CC[C@H]([15*])C1', ['8', '15']]] |
Cn1cc(CCNS(=O)(=O)c2ccc(C(F)(F)F)cc2)cn1 | {
"ESOL (logS)": -6.511414,
"LogP": 1.9598999999999998,
"Molecular Weight": 333.335,
"QED": 0.9096790239284237
} | C13H14F3N3O2S | ['[16*]c1cnn(C)c1', '[4*]CC[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[4*]CC[8*]', '[16*]c1cnn(C)c1', ['8', '16']], ['[8*]C(F)(F)F', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['8', '16']]] |
Cc1cc(S(=O)(=O)N(C)C)cc(NC(=O)c2ccsc2)c1C | {
"ESOL (logS)": -6.374965000000001,
"LogP": 2.8675400000000018,
"Molecular Weight": 338.45400000000006,
"QED": 0.9319965538710548
} | C15H18N2O3S2 | ['[12*]S(=O)(=O)c1cc([16*])c(C)c(C)c1', '[5*]N(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccsc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N(C)C', '[12*]S(=O)(=O)c1cc([16*])c(C)c(C)c1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc([16*])c(C)c(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccsc1', ['6', '16']]] |
O=C(CSc1ncccc1Cl)NC1CCOCC1 | {
"ESOL (logS)": -5.585109800000001,
"LogP": 2.1223,
"Molecular Weight": 286.7840000000001,
"QED": 0.8616673019150607
} | C12H15ClN2O2S | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1ncccc1Cl', '[5*]N[5*]', '[15*]C1CCOCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[15*]C1CCOCC1', ['5', '15']], ['[11*]S[11*]', '[14*]c1ncccc1Cl', ['11', '14']]] |
O=C(CCc1cc(F)ccc1F)NCC1CN2CCCCC2CO1 | {
"ESOL (logS)": -6.802214600000001,
"LogP": 2.2669000000000006,
"Molecular Weight": 338.39800000000014,
"QED": 0.8954555154018619
} | C18H24F2N2O2 | ['[1*]C(=O)CC[8*]', '[16*]c1cc(F)ccc1F', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CN2CCCCC2CO1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[13*]C1CN2CCCCC2CO1', ['8', '13']], ['[1*]C(=O)CC[8*]', '[16*]c1cc(F)ccc1F', ['8', '16']]] |
CCOc1ccc(-c2noc(CN3CCOCC3)n2)cc1 | {
"ESOL (logS)": -6.177402,
"LogP": 1.9675,
"Molecular Weight": 289.3349999999999,
"QED": 0.8383815077141398
} | C15H19N3O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[5*]N1CCOCC1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CC(=O)Nc1nc(C(=O)N(C)Cc2cc(C)on2)cs1 | {
"ESOL (logS)": -5.2150587999999996,
"LogP": 1.6701199999999998,
"Molecular Weight": 294.33599999999996,
"QED": 0.9262566154926619
} | C12H14N4O3S | ['[1*]C(C)=O', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1cc(C)on1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[4*]C[8*]', '[14*]c1cc(C)on1', ['8', '14']]] |
CCN(CCO)C(=O)c1c(C)nc(C(C)C)[nH]c1=O | {
"ESOL (logS)": -5.2147954,
"LogP": 0.6561199999999998,
"Molecular Weight": 267.329,
"QED": 0.8200679832808903
} | C13H21N3O3 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CCO', '[1*]C([6*])=O', '[14*]c1nc(C)c([16*])c(=O)[nH]1', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc(C)c([16*])c(=O)[nH]1', ['6', '16']], ['[8*]C(C)C', '[14*]c1nc(C)c([16*])c(=O)[nH]1', ['8', '14']]] |
O=C([O-])CN(CC(=O)[O-])c1cc(F)ccc1OCCOc1cc2cc(-c3ncc(C(=O)[O-])o3)oc2cc1N(CC(=O)[O-])CC(=O)[O-].[K+].[K+].[K+].[K+].[K+] | {
"ESOL (logS)": -4.309699000000013,
"LogP": -19.319399999999977,
"Molecular Weight": 835.9549999999999,
"QED": 0.07060509652727245
} | C28H19FK5N3O14 | ['[4*]CC(=O)[O-]', '[5*]N([5*])[5*]', '[4*]CC(=O)[O-]', '[16*]c1ccc(F)cc1[16*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[14*]c1cc2cc([16*])c([16*])cc2o1', '[14*]c1cnc([14*])o1', '[6*]C(=O)[O-]', '[5*]N([5*])[5*]', '[4*]CC(=O)[O-]', '[4*]CC(=O)[O-]', '[K+]', '[K+]', '[K+]', '[K+]', '[K+]'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[14*]c1cc2cc([16*])c([16*])cc2o1', ['3', '16']], ['[4*]CC(=O)[O-]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(=O)[O-]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(=O)[O-]',... |
CN(C(=O)CSc1nnc(Cc2nn(C)c(=O)c3ccccc23)n1C)c1ccc(Cl)cc1Cl | {
"ESOL (logS)": -9.213434000000001,
"LogP": 3.7147000000000023,
"Molecular Weight": 503.4150000000002,
"QED": 0.3731958601539202
} | C22H20Cl2N6O2S | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc([14*])n1C', '[8*]C[8*]', '[14*]c1nn(C)c(=O)c2ccccc12', '[16*]c1ccc(Cl)cc1Cl'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N([5*])C', '[16*]c1ccc(Cl)cc1Cl', ['5', '16']], ['[8*]C[8*]', '[14*]c1nnc([14*])n1C', ['8', '14']], ['[8*]C[8*]', '[14*]c1nn(C)c(=O)c2ccccc12', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1C', ['11', '14']]] |
Cc1nc(N)sc1CCCNC(=N)NC(=O)C[C@H](C)c1ccccc1 | {
"ESOL (logS)": -8.4193285,
"LogP": 2.8006900000000012,
"Molecular Weight": 359.4990000000001,
"QED": 0.3465468796306357
} | C18H25N5OS | ['[14*]c1sc(N)nc1C', '[4*]CCC[8*]', '[5*]NC(=N)N[5*]', '[1*]C(=O)C[C@@H]([8*])C', '[16*]c1ccccc1'] | [['[1*]C(=O)C[C@@H]([8*])C', '[5*]NC(=N)N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]NC(=N)N[5*]', ['4', '5']], ['[4*]CCC[8*]', '[14*]c1sc(N)nc1C', ['8', '14']], ['[1*]C(=O)C[C@@H]([8*])C', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc2ncc(=O)n(CCN3CCC(NCc4ccc5c(n4)NC(=O)CO5)CC3)c2c1 | {
"ESOL (logS)": -8.0467372,
"LogP": 1.385199999999999,
"Molecular Weight": 464.5260000000003,
"QED": 0.5397880496189413
} | C24H28N6O4 | ['[3*]OC', '[9*]n1c(=O)cnc2ccc([16*])cc21', '[4*]CC[8*]', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccc2c(n1)NC(=O)CO2'] | [['[3*]OC', '[9*]n1c(=O)cnc2ccc([16*])cc21', ['3', '16']], ['[4*]CC[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[4*]CC[8*]', '[9*]n1c(=O)cnc2ccc([16*])cc21', ['8', '9']], ['[4*]C[8*]', '[14*]c1ccc2c(n1)NC(=O)CO2', ['8', '14']]] |
Cc1cc(C)c(S(=O)(=O)NCCC(O)C2CC2)cc1C | {
"ESOL (logS)": -7.0862348,
"LogP": 2.0511600000000003,
"Molecular Weight": 297.42,
"QED": 0.8442995258791819
} | C15H23NO3S | ['[12*]S(=O)(=O)c1cc(C)c(C)cc1C', '[5*]N[5*]', '[4*]CCC([8*])O', '[15*]C1CC1'] | [['[4*]CCC([8*])O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(C)c(C)cc1C', ['5', '12']], ['[4*]CCC([8*])O', '[15*]C1CC1', ['8', '15']]] |
Cc1noc(C)c1C(=O)N1CCc2ccccc2C1 | {
"ESOL (logS)": -3.5397532,
"LogP": 2.4899400000000007,
"Molecular Weight": 256.30499999999995,
"QED": 0.7871533596146506
} | C15H16N2O2 | ['[16*]c1c(C)noc1C', '[1*]C([6*])=O', '[5*]N1CCc2ccccc2C1'] | [['[1*]C([6*])=O', '[5*]N1CCc2ccccc2C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1c(C)noc1C', ['6', '16']]] |
Cn1c(=O)c2c(c3cc(OCc4ccccc4)ccc3n2C)n(C)c1=O | {
"ESOL (logS)": -5.284195,
"LogP": 2.3079,
"Molecular Weight": 349.3900000000001,
"QED": 0.5702560158231873
} | C20H19N3O3 | ['[16*]c1ccc2c(c1)c1c(c(=O)n(C)c(=O)n1C)n2C', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)c1c(c(=O)n(C)c(=O)n1C)n2C', ['3', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COC(=O)N[C@H](C(=O)N1C[C@H](n2cc(C(=O)OC)nn2)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@@H](n6cc(C(=O)OC)nn6)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C | {
"ESOL (logS)": -18.5689748,
"LogP": 4.680600000000004,
"Molecular Weight": 989.0639999999997,
"QED": 0.08023333277012028
} | C48H56N14O10 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N1C[C@H]([15*])C[C@H]1[13*]', '[9*]n1cc([14*])nn1', '[1*]C([6*])=O', '[3*]OC', '[14*]c1cnc([14*])[nH]1', '[16*]c1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', '[14*]c1cnc([14*])[nH]1', '[5*]N1C[C@H]([15*])C[C@H]1[13*]', '[9*]n1cc([14*])nn1', '[1*]C([... | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N1C[C@H]([15*])C[C@H]1[13*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '... |
Fc1ccc(C(F)(F)F)c(Oc2ccc(NCc3c(F)cncc3F)nc2)c1 | {
"ESOL (logS)": -9.035395800000002,
"LogP": 5.317100000000002,
"Molecular Weight": 399.2940000000001,
"QED": 0.5904679376413777
} | C18H11F6N3O | ['[16*]c1ccc(F)cc1[16*]', '[8*]C(F)(F)F', '[3*]O[3*]', '[14*]c1ccc([16*])cn1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1c(F)cncc1F'] | [['[3*]O[3*]', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[8*]C(F)(F)F', '[16*]c1ccc(F)cc1[16*]', ['8', '16']], ['[4*]C[8*]', '[16*]c1c(F)cncc1F', ['8', '16']]] |
Cc1cccc(C(=O)N2CC3CCC(C2)N3Cc2nccs2)c1 | {
"ESOL (logS)": -5.6787362,
"LogP": 2.940520000000001,
"Molecular Weight": 327.453,
"QED": 0.8695449849252378
} | C18H21N3OS | ['[16*]c1cccc(C)c1', '[1*]C([6*])=O', '[5*]N1CC2CCC(C1)N2[5*]', '[4*]C[8*]', '[14*]c1nccs1'] | [['[1*]C([6*])=O', '[5*]N1CC2CCC(C1)N2[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CC2CCC(C1)N2[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(C)c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1nccs1', ['8', '14']]] |
CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(OC(=O)CO)c(C(C)(C)C)c1 | {
"ESOL (logS)": -13.049588600000003,
"LogP": 9.100400000000004,
"Molecular Weight": 574.8930000000003,
"QED": 0.15520483974736932
} | C33H50O4S2 | ['[4*]C([4*])(C)C', '[11*]S[11*]', '[16*]c1cc([16*])c(O)c([16*])c1', '[8*]C(C)(C)C', '[8*]C(C)(C)C', '[11*]S[11*]', '[16*]c1cc([16*])c([16*])c([16*])c1', '[8*]C(C)(C)C', '[3*]O[3*]', '[1*]C(=O)CO', '[8*]C(C)(C)C'] | [['[1*]C(=O)CO', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[4*]C([4*])(C)C', '[11*]S[11*]', ['4', '11']], ['[4*]C([4*])(C)C', '[11*]S[11*]', ['4', '11']], ['[8*]C(C)(C)C', '[16*]c1cc([16*])c(O)c([16*])c1', ['8', '16']], ['[8*]C(C)(C)C', '[16*]c1cc([16*])c(O)c([16*])c1... |
COC(=O)CNc1ccc(S(N)(=O)=O)cc1N | {
"ESOL (logS)": -3.4992724000000006,
"LogP": -0.49889999999999896,
"Molecular Weight": 259.287,
"QED": 0.49431150324131773
} | C9H13N3O4S | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(S(N)(=O)=O)cc1N'] | [['[1*]C(=O)C[4*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(S(N)(=O)=O)cc1N', ['5', '16']]] |
O=C(Cn1cncn1)Nc1nc2c3c(ccc2s1)CCCC3 | {
"ESOL (logS)": -5.056332200000001,
"LogP": 2.4053000000000004,
"Molecular Weight": 313.38600000000014,
"QED": 0.8056734829789342
} | C15H15N5OS | ['[1*]C(=O)C[8*]', '[9*]n1cncn1', '[5*]N[5*]', '[14*]c1nc2c3c(ccc2s1)CCCC3'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2c3c(ccc2s1)CCCC3', ['5', '14']], ['[1*]C(=O)C[8*]', '[9*]n1cncn1', ['8', '9']]] |
COc1ccc2[nH]cc(C3CC(C)=NNC3=O)c2c1 | {
"ESOL (logS)": -3.9434335999999997,
"LogP": 2.1559,
"Molecular Weight": 257.29299999999995,
"QED": 0.8653226420373118
} | C14H15N3O2 | ['[3*]OC', '[16*]c1ccc2[nH]cc([16*])c2c1', '[15*]C1CC(C)=NNC1=O'] | [['[3*]OC', '[16*]c1ccc2[nH]cc([16*])c2c1', ['3', '16']], ['[15*]C1CC(C)=NNC1=O', '[16*]c1ccc2[nH]cc([16*])c2c1', ['15', '16']]] |
COc1ccccc1NC(=O)CCC(=O)c1ccc(N)cc1 | {
"ESOL (logS)": -7.5474904,
"LogP": 2.8790000000000004,
"Molecular Weight": 298.342,
"QED": 0.634402496178947
} | C17H18N2O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)CCC([6*])=O', '[16*]c1ccc(N)cc1'] | [['[1*]C(=O)CCC([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C(=O)CCC([6*])=O', '[16*]c1ccc(N)cc1', ['6', '16']]] |
O=C(Oc1ccc2ccc(=O)oc2c1)C1CCCO1 | {
"ESOL (logS)": -3.786281,
"LogP": 1.8774,
"Molecular Weight": 260.24499999999995,
"QED": 0.4683034476308244
} | C14H12O5 | ['[1*]C([6*])=O', '[3*]O[3*]', '[16*]c1ccc2ccc(=O)oc2c1', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccc2ccc(=O)oc2c1', ['3', '16']], ['[1*]C([6*])=O', '[13*]C1CCCO1', ['6', '13']]] |
NC(=O)C1(NC(=O)c2ccccc2-c2ncc[nH]2)CCCC1 | {
"ESOL (logS)": -5.264643200000001,
"LogP": 1.6045999999999996,
"Molecular Weight": 298.3460000000002,
"QED": 0.7988051612797449
} | C16H18N4O2 | ['[6*]C(N)=O', '[15*]C1([15*])CCCC1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[14*]c1ncc[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[15*]C1([15*])CCCC1', '[5*]N[5*]', ['4', '5']], ['[6*]C(N)=O', '[15*]C1([15*])CCCC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[14*]c1ncc[nH]1', '[16*]c1ccccc1[16*]', ['14', '16']]] |
COc1cccc(C(=O)N[C@H](c2ccco2)c2c(O)ccc3ccccc23)c1 | {
"ESOL (logS)": -8.398961600000003,
"LogP": 4.666400000000003,
"Molecular Weight": 373.4080000000001,
"QED": 0.5333881520730639
} | C23H19NO4 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])[8*]', '[14*]c1ccco1', '[16*]c1c(O)ccc2ccccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C([8*])[8*]', '[14*]c1ccco1', ['8', '14']], ['[4*]C([8*])[8*]', '[16*]c1c(O)ccc2ccccc12', ['8', '16']]] |
CC(C)C(=O)N1CCCN(S(=O)(=O)c2cncc(F)c2)CC1 | {
"ESOL (logS)": -4.5310724,
"LogP": 1.0997000000000003,
"Molecular Weight": 329.3970000000001,
"QED": 0.8324926429040521
} | C14H20FN3O3S | ['[1*]C(=O)C(C)C', '[5*]N1CCCN([5*])CC1', '[12*]S(=O)(=O)c1cncc(F)c1'] | [['[1*]C(=O)C(C)C', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[5*]N1CCCN([5*])CC1', '[12*]S(=O)(=O)c1cncc(F)c1', ['5', '12']]] |
C#CCOc1ccccc1CN1CCN(C(=O)COC)CC1 | {
"ESOL (logS)": -6.513914799999999,
"LogP": 0.9891999999999999,
"Molecular Weight": 302.374,
"QED": 0.7350509766340312
} | C17H22N2O3 | ['[4*]CC#C', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[4*]', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC#C', ['3', '4']], ['[3*]OC', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
Cc1cccc(NCc2c(F)cccc2Cl)c1C(N)=O | {
"ESOL (logS)": -6.555061800000001,
"LogP": 3.498520000000001,
"Molecular Weight": 292.74100000000004,
"QED": 0.9059921080652383
} | C15H14ClFN2O | ['[16*]c1cccc(C)c1[16*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1c(F)cccc1Cl', '[6*]C(N)=O'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1[16*]', ['5', '16']], ['[6*]C(N)=O', '[16*]c1cccc(C)c1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1c(F)cccc1Cl', ['8', '16']]] |
Cc1cc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)OCC(C)C)cc2)c(=O)n1C | {
"ESOL (logS)": -12.904061400000007,
"LogP": 6.226620000000007,
"Molecular Weight": 583.4340000000003,
"QED": 0.3194592332927348
} | C28H27Cl2F3N2O4 | ['[16*]c1cc(C)n(C)c(=O)c1[16*]', '[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', '[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c(Cl)cccc1Cl', '[3*]O[3*]', '[4*]CC(C)C'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(C)C', ['3', '4']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c(Cl)cccc1Cl', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1cc(C)n(C)c(=O)c1[16*]', ['8', '16']], ['... |
O=C(Nc1ccc(F)cc1F)c1nn(-c2ccc(F)cc2)cc1OCc1ccccc1 | {
"ESOL (logS)": -9.801209800000002,
"LogP": 5.120900000000003,
"Molecular Weight": 423.3940000000001,
"QED": 0.4683656277659151
} | C23H16F3N3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1F', '[9*]n1cc([16*])c([14*])n1', '[16*]c1ccc(F)cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[9*]n1cc([16*])c([14*])n1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1F', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c([14*])n1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1cc([16*])c([14*... |
CC1Nc2ccccc2N2CC3(CCN(C)CC3)c3cccc1c32 | {
"ESOL (logS)": -4.2581684000000015,
"LogP": 4.288200000000003,
"Molecular Weight": 319.45199999999994,
"QED": 0.7813570365924467
} | C21H25N3 | ['CC1Nc2ccccc2N2CC3(CCN(C)CC3)c3cccc1c32'] | [] |
Cc1ncc(CNC(=O)NC(C)Cc2c(C)nn(C)c2C)s1 | {
"ESOL (logS)": -6.477313800000001,
"LogP": 2.23226,
"Molecular Weight": 321.45000000000005,
"QED": 0.8868793111503611
} | C15H23N5OS | ['[14*]c1cnc(C)s1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C(C)C[8*]', '[16*]c1c(C)nn(C)c1C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cnc(C)s1', ['8', '14']], ['[4*]C(C)C[8*]', '[16*]c1c(C)nn(C)c1C', ['8', '16']]] |
O=C(NCCNC(=O)C1CCCCC1)c1cc2ccoc2cn1 | {
"ESOL (logS)": -6.519395599999999,
"LogP": 2.2540999999999993,
"Molecular Weight": 315.373,
"QED": 0.8289219334119156
} | C17H21N3O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCCCC1', '[14*]c1cc2ccoc2cn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[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']], ['[1*]C([6*])=O', '[14*]c1cc2ccoc2cn1', ['6', '14']], ['[1*]C([6*])=O', '[15*]C1CCCCC1', ['6', '15']]] |
CC(C)NC(=O)CCNC(=O)NC(C1CC1)C1CC1 | {
"ESOL (logS)": -7.2227196,
"LogP": 1.3888999999999994,
"Molecular Weight": 267.373,
"QED": 0.65211473672113
} | C14H25N3O2 | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C([8*])[8*]', '[15*]C1CC1', '[15*]C1CC1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])[8*]', '[15*]C1CC1', ['8', '15']], ['[4*... |
COc1cc(C)ccc1NC(=O)c1ccc(Br)cn1 | {
"ESOL (logS)": -5.937733400000001,
"LogP": 3.413420000000002,
"Molecular Weight": 321.174,
"QED": 0.9423655526348126
} | C14H13BrN2O2 | ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc(Br)cn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc(Br)cn1', ['6', '14']]] |
O=S(=O)(c1cnn(-c2ccccn2)c1)N1CCCC1 | {
"ESOL (logS)": -4.1183234,
"LogP": 1.0518,
"Molecular Weight": 278.3370000000001,
"QED": 0.8413526002650545
} | C12H14N4O2S | ['[9*]n1cc(S([12*])(=O)=O)cn1', '[14*]c1ccccn1', '[5*]N1CCCC1'] | [['[5*]N1CCCC1', '[9*]n1cc(S([12*])(=O)=O)cn1', ['5', '12']], ['[9*]n1cc(S([12*])(=O)=O)cn1', '[14*]c1ccccn1', ['9', '14']]] |
COC(=O)c1ccc2c(c1)N(Cc1nc(-c3cccc(C)c3)oc1C)C(=O)C1CCCN21 | {
"ESOL (logS)": -7.763453600000004,
"LogP": 4.260640000000003,
"Molecular Weight": 431.4920000000003,
"QED": 0.5747736021797364
} | C25H25N3O4 | ['[3*]OC', '[1*]C([6*])=O', '[8*]CN1C(=O)C2CCCN2c2ccc([16*])cc21', '[14*]c1nc([14*])c(C)o1', '[16*]c1cccc(C)c1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[8*]CN1C(=O)C2CCCN2c2ccc([16*])cc21', ['6', '16']], ['[8*]CN1C(=O)C2CCCN2c2ccc([16*])cc21', '[14*]c1nc([14*])c(C)o1', ['8', '14']], ['[14*]c1nc([14*])c(C)o1', '[16*]c1cccc(C)c1', ['14', '16']]] |
COc1ccc(Cl)cc1C(=O)NCCC(O)c1cccs1 | {
"ESOL (logS)": -7.9601334,
"LogP": 3.263600000000001,
"Molecular Weight": 325.817,
"QED": 0.8566919674844947
} | C15H16ClNO3S | ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC([8*])O', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[4*]CCC([8*])O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1[16*]', ['6', '16']], ['[4*]CCC([8*])O', '[14*]c1cccs1', ['8', '14']]] |
CCC(C)(C)NC(=O)C(c1cccc(OC)c1OC)N(Cc1ccc(OC)cc1)C(=O)CCC(=O)Nc1cc(C)on1 | {
"ESOL (logS)": -16.165753000000002,
"LogP": 4.802420000000004,
"Molecular Weight": 580.6820000000002,
"QED": 0.2779074325163642
} | C31H40N4O7 | ['[4*]C(C)(C)CC', '[5*]N[5*]', '[1*]C(=O)C([4*])[8*]', '[16*]c1cccc([16*])c1[16*]', '[3*]OC', '[3*]OC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]OC', '[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', '[14*]c1cc(C)on1'] | [['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[... |
CCc1cc(NC(=O)NC(c2ccccc2)c2ccncc2)n(C)n1 | {
"ESOL (logS)": -7.295366200000001,
"LogP": 3.2886000000000015,
"Molecular Weight": 335.41100000000006,
"QED": 0.7513911832387499
} | C19H21N5O | ['[8*]CC', '[14*]c1cc([14*])n(C)n1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccncc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])n(C)n1', ['5', '14']], ['[8*]CC', '[14*]c1cc([14*])n(C)n1', ['8', '14']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]c1c... |
CCn1c(C)cc(C(=O)CN2CCC3(CC2)OCCO3)c1C | {
"ESOL (logS)": -5.721974400000001,
"LogP": 2.14644,
"Molecular Weight": 306.406,
"QED": 0.7995804639573726
} | C17H26N2O3 | ['[8*]CC', '[9*]n1c(C)cc([16*])c1C', '[4*]CC([6*])=O', '[5*]N1CCC2(CC1)OCCO2'] | [['[4*]CC([6*])=O', '[5*]N1CCC2(CC1)OCCO2', ['4', '5']], ['[4*]CC([6*])=O', '[9*]n1c(C)cc([16*])c1C', ['6', '16']], ['[8*]CC', '[9*]n1c(C)cc([16*])c1C', ['8', '9']]] |
C=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC(C)NC(=O)CN(C)C | {
"ESOL (logS)": -12.383658600000002,
"LogP": 3.8446000000000025,
"Molecular Weight": 545.4130000000001,
"QED": 0.33247243180721875
} | C24H26BrFN6O3 | ['[1*]C(=O)C=C', '[5*]N[5*]', '[14*]c1ncnc2cc([16*])c([16*])cc12', '[5*]N[5*]', '[16*]c1ccc(Br)cc1F', '[3*]O[3*]', '[4*]CC([4*])C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N(C)C'] | [['[1*]C(=O)C=C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC([4*])C', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['3', '16']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N(C)C', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc2cc([16... |
COc1ccccc1-n1c(CNc2ccc(F)cc2)nnc1SCC(=O)Nc1cc(C)on1 | {
"ESOL (logS)": -11.233008400000003,
"LogP": 4.054320000000002,
"Molecular Weight": 468.5140000000002,
"QED": 0.35439631728007837
} | C22H21FN6O3S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[9*]n1c([14*])nnc1[14*]', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccc(F)cc1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1cc(C)on1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[4*]C[8*]', '[9*]n1c([14*])nnc1[14*]', ['8... |
CC(=O)Nc1cccc(C(=O)OCc2ccc(-n3cccn3)cc2)c1 | {
"ESOL (logS)": -7.231501600000001,
"LogP": 3.1877000000000013,
"Molecular Weight": 335.363,
"QED": 0.7268639351026991
} | C19H17N3O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[9*]n1cccn1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cccn1', '[16*]c1ccc([16*])... |
CCN[C@@H](Cc1ccc(Cl)cc1)[C@](C)(CC)[NH+]1CCCC1 | {
"ESOL (logS)": -8.449451000000002,
"LogP": 2.708000000000001,
"Molecular Weight": 309.90500000000014,
"QED": 0.7915382066633653
} | C18H30ClN2+ | ['[4*]CC', '[5*]N[5*]', '[4*][C@@H](C[8*])[C@]([4*])(C)CC', '[16*]c1ccc(Cl)cc1', '[5*][NH+]1CCCC1'] | [['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H](C[8*])[C@]([4*])(C)CC', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H](C[8*])[C@]([4*])(C)CC', '[5*][NH+]1CCCC1', ['4', '5']], ['[4*][C@@H](C[8*])[C@]([4*])(C)CC', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
COC(=O)Cc1cc(Cl)c2c(OC)ccc(OC)c2n1 | {
"ESOL (logS)": -5.9546434,
"LogP": 2.6209000000000007,
"Molecular Weight": 295.72200000000004,
"QED": 0.8116217281257588
} | C14H14ClNO4 | ['[3*]OC', '[1*]C(=O)C[8*]', '[14*]c1cc(Cl)c2c([16*])ccc([16*])c2n1', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[3*]OC', ['1', '3']], ['[3*]OC', '[14*]c1cc(Cl)c2c([16*])ccc([16*])c2n1', ['3', '16']], ['[3*]OC', '[14*]c1cc(Cl)c2c([16*])ccc([16*])c2n1', ['3', '16']], ['[1*]C(=O)C[8*]', '[14*]c1cc(Cl)c2c([16*])ccc([16*])c2n1', ['8', '14']]] |
COc1ccc(-c2nc(C(=O)NCc3ccc(Cl)cc3)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12 | {
"ESOL (logS)": -10.360144200000004,
"LogP": 5.520300000000003,
"Molecular Weight": 504.8960000000002,
"QED": 0.3581661157323952
} | C24H20ClF3N4O3 | ['[3*]OC', '[14*]c1ccc2c([16*])ccc([16*])c2n1', '[14*]c1nc([14*])c([14*])o1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1', '[8*][C@H](C)N', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1ccc2c([16*])ccc([16*])c2n1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc([14*])c([14*])o1', ['6', '14']], ['[8*][C@H](C)N', '[14*]c1nc([14*])c([14*])o1', ['8', '14']], ['[8*]C(F)(F)F', '[14*]c1ccc2c([16*])ccc([16*])c2... |
C=CCc1ccc(Oc2cc(CC=C)cc(OC)c2O)c(OC)c1 | {
"ESOL (logS)": -10.388611400000002,
"LogP": 4.658700000000004,
"Molecular Weight": 326.392,
"QED": 0.7168653340364991
} | C20H22O4 | ['[8*]CC=C', '[16*]c1ccc([16*])c([16*])c1', '[3*]O[3*]', '[16*]c1cc([16*])c(O)c([16*])c1', '[8*]CC=C', '[3*]OC', '[3*]OC'] | [['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc([16*])c(O)c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(O)c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[8*]CC=C', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[8*]CC=C', '[16*]c1cc([... |
O=NN(CCCl)C(=O)N(C1CCCCC1)C1CCCCC1 | {
"ESOL (logS)": -8.006719000000004,
"LogP": 4.296000000000004,
"Molecular Weight": 315.84500000000014,
"QED": 0.4313532752988059
} | C15H26ClN3O2 | ['[1*]C(=O)N(CCCl)N=O', '[5*]N([5*])[5*]', '[15*]C1CCCCC1', '[15*]C1CCCCC1'] | [['[1*]C(=O)N(CCCl)N=O', '[5*]N([5*])[5*]', ['1', '5']], ['[5*]N([5*])[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[5*]N([5*])[5*]', '[15*]C1CCCCC1', ['5', '15']]] |
COc1cccc2c1CCC2NC(=O)NCc1nnc2ccccn12 | {
"ESOL (logS)": -5.8312726,
"LogP": 2.2245999999999997,
"Molecular Weight": 337.38300000000004,
"QED": 0.7648975360819692
} | C18H19N5O2 | ['[3*]OC', '[5*]NC1CCc2c([16*])cccc21', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nnc2ccccn12'] | [['[1*]C([1*])=O', '[5*]NC1CCc2c([16*])cccc21', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[5*]NC1CCc2c([16*])cccc21', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1nnc2ccccn12', ['8', '14']]] |
COc1ccc(OC)c(C(=O)NCc2ccccn2)c1 | {
"ESOL (logS)": -6.1764288,
"LogP": 2.0288,
"Molecular Weight": 272.304,
"QED": 0.9043629983044028
} | C15H16N2O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
O=C(N1CCC(O)(C(F)(F)F)CC1)N1CC[C@](c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1 | {
"ESOL (logS)": -14.278922800000004,
"LogP": 7.524700000000007,
"Molecular Weight": 792.6390000000002,
"QED": 0.19777729853687204
} | C33H28F12N2O5S | ['[1*]C([1*])=O', '[5*]N1CCC([15*])(O)CC1', '[8*]C(F)(F)F', '[5*]N1CC[C@]([15*])(S(=O)(=O)c2ccc(F)cc2)C1', '[16*]c1ccc([16*])cc1', '[4*]C([8*])(C(F)(F)F)C(F)(F)F', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1c(F)cccc1F'] | [['[1*]C([1*])=O', '[5*]N1CCC([15*])(O)CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CC[C@]([15*])(S(=O)(=O)c2ccc(F)cc2)C1', ['1', '5']], ['[3*]O[3*]', '[4*]C([8*])(C(F)(F)F)C(F)(F)F', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[8*]C(F)(F)F', '[5*]N1CCC([15*])(O)CC1', ['8', '15']], ['[4*]C([8*])(C(F)(F)F)C(F)... |
CC(=O)NC1CCOc2ccc(C(O)C(C)(C)C)cc21 | {
"ESOL (logS)": -4.426910800000002,
"LogP": 2.7258000000000013,
"Molecular Weight": 277.36400000000003,
"QED": 0.8735520920645341
} | C16H23NO3 | ['[1*]C(C)=O', '[5*]NC1CCOc2ccc([16*])cc21', '[8*]C(O)C(C)(C)C'] | [['[1*]C(C)=O', '[5*]NC1CCOc2ccc([16*])cc21', ['1', '5']], ['[8*]C(O)C(C)(C)C', '[5*]NC1CCOc2ccc([16*])cc21', ['8', '16']]] |
Cc1cccc(NC(=O)c2c(C)nc(C(C)(C)C)[nH]c2=O)c1O | {
"ESOL (logS)": -4.4778608,
"LogP": 2.642140000000001,
"Molecular Weight": 315.37300000000005,
"QED": 0.74243007223884
} | C17H21N3O3 | ['[16*]c1cccc(C)c1O', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nc(C)c([16*])c(=O)[nH]1', '[8*]C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1O', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nc(C)c([16*])c(=O)[nH]1', ['6', '16']], ['[8*]C(C)(C)C', '[14*]c1nc(C)c([16*])c(=O)[nH]1', ['8', '14']]] |
O=C(c1cc(-c2cccc(Cl)c2Cl)cnc1N1CCCCCC1)N1CCOCC1 | {
"ESOL (logS)": -7.581241400000005,
"LogP": 4.908200000000004,
"Molecular Weight": 434.3670000000004,
"QED": 0.6890494796607027
} | C22H25Cl2N3O2 | ['[1*]C([6*])=O', '[14*]c1ncc([16*])cc1[16*]', '[16*]c1cccc(Cl)c1Cl', '[5*]N1CCCCCC1', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[5*]N1CCCCCC1', '[14*]c1ncc([16*])cc1[16*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])cc1[16*]', ['6', '16']], ['[14*]c1ncc([16*])cc1[16*]', '[16*]c1cccc(Cl)c1Cl', ['16', '16']]] |
C[NH2+]C(C)(C)C(=O)NCc1ccc[nH+]c1N(C)Cc1ccccc1 | {
"ESOL (logS)": -7.249265000000001,
"LogP": 0.7251000000000023,
"Molecular Weight": 328.46000000000004,
"QED": 0.7868122741035918
} | C19H28N4O+2 | ['[5*][NH2+]C', '[1*]C(=O)C([4*])(C)C', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1[nH+]cccc1[16*]', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])(C)C', '[5*][NH2+]C', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[14*]c1[nH+]cccc1[16*]', ['5', '14']], ['[4*]C[8*]', '[14*]c1[nH+]cccc1[16*]', ['8', '16']], ['[4*]C[8*]', '[16*]c... |
CCN(Cc1ccc(C(C)C)cc1)C(=O)c1cc(N)ccn1 | {
"ESOL (logS)": -7.293077400000001,
"LogP": 3.4495000000000013,
"Molecular Weight": 297.402,
"QED": 0.9192170658261918
} | C18H23N3O | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[8*]C(C)C', '[1*]C([6*])=O', '[14*]c1cc(N)ccn1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc(N)ccn1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1cc(NC(=O)CSc2nc3ccccc3[nH]2)n(-c2ccccc2)n1 | {
"ESOL (logS)": -7.717691800000002,
"LogP": 3.7878200000000017,
"Molecular Weight": 363.446,
"QED": 0.5291187005673538
} | C19H17N5OS | ['[9*]n1nc(C)cc1[14*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nc2ccccc2[nH]1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[9*]n1nc(C)cc1[14*]', ['5', '14']], ['[9*]n1nc(C)cc1[14*]', '[16*]c1ccccc1', ['9', '16']], ['[11*]S[11*]', '[14*]c1nc2ccccc2[nH]1', ['11', '14']]] |
Cc1ccccc1CNC(=O)CCNS(C)(=O)=O | {
"ESOL (logS)": -5.9730224,
"LogP": 0.5505200000000001,
"Molecular Weight": 270.354,
"QED": 0.7924255763052872
} | C12H18N2O3S | ['[16*]c1ccccc1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccccc1C', ['8', '16']]] |
O=C(c1nn([C@H]2CCCNC2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1 | {
"ESOL (logS)": -4.1519276000000005,
"LogP": 1.2342999999999995,
"Molecular Weight": 416.5030000000002,
"QED": 0.7916815493320235
} | C20H24N4O4S | ['[1*]C([6*])=O', '[9*]n1nc([14*])c2c1-c1ccccc1S(=O)(=O)C2', '[15*][C@H]1CCCNC1', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1nc([14*])c2c1-c1ccccc1S(=O)(=O)C2', ['6', '14']], ['[9*]n1nc([14*])c2c1-c1ccccc1S(=O)(=O)C2', '[15*][C@H]1CCCNC1', ['9', '15']]] |
C=CCN1C[C@@H](C)C(=O)Nc2ccccc21 | {
"ESOL (logS)": -3.8912968000000006,
"LogP": 2.2672000000000008,
"Molecular Weight": 216.284,
"QED": 0.7690421571255811
} | C13H16N2O | ['[4*]CC=C', '[5*]N1C[C@@H](C)C(=O)Nc2ccccc21'] | [['[4*]CC=C', '[5*]N1C[C@@H](C)C(=O)Nc2ccccc21', ['4', '5']]] |
CC(CNC(=O)Cc1cccc(O)c1)N1CCOCC1 | {
"ESOL (logS)": -5.3558904,
"LogP": 0.7715999999999994,
"Molecular Weight": 278.35200000000003,
"QED": 0.8350339402729416
} | C15H22N2O3 | ['[4*]CC([4*])C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1cccc(O)c1', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC([4*])C', '[5*]N1CCOCC1', ['4', '5']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1cccc(O)c1', ['8', '16']]] |
O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(Cc2nc(Cc3ccc4ccccc4c3)cs2)cc1 | {
"ESOL (logS)": -16.855749400000004,
"LogP": 6.539400000000006,
"Molecular Weight": 634.8270000000003,
"QED": 0.12474758567924817
} | C36H34N4O3S2 | ['[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[4*]CC[8*]', '[5*]N[5*]', '[4*]C[C@@H]([8*])O', '[16*]c1cccnc1', '[8*]C[8*]', '[14*]c1csc([14*])n1', '[8*]C[8*]', '[16*]c1ccc2ccccc2c1'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@@H]([8*])O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[4*]CC[8*]',... |
CCn1cnnc1CNC(=O)CCC(=O)N1CCOCC1 | {
"ESOL (logS)": -5.3676426,
"LogP": -0.44679999999999875,
"Molecular Weight": 295.343,
"QED": 0.7677981968317183
} | C13H21N5O3 | ['[8*]CC', '[9*]n1cnnc1[14*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)CCC([1*])=O', '[5*]N1CCOCC1'] | [['[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC([1*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]CC', '[9*]n1cnnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1cnnc1[14*]', ['8', '14']]] |
CCS(=O)(=O)N1C[C@@H]2CN(Cc3cnn(C)c3)CCO[C@@H]2C1 | {
"ESOL (logS)": -4.378827600000002,
"LogP": -0.09759999999999813,
"Molecular Weight": 328.43800000000016,
"QED": 0.7722095698697855
} | C14H24N4O3S | ['[12*]S(=O)(=O)CC', '[5*]N1CCO[C@@H]2CN([5*])C[C@@H]2C1', '[4*]C[8*]', '[16*]c1cnn(C)c1'] | [['[4*]C[8*]', '[5*]N1CCO[C@@H]2CN([5*])C[C@@H]2C1', ['4', '5']], ['[5*]N1CCO[C@@H]2CN([5*])C[C@@H]2C1', '[12*]S(=O)(=O)CC', ['5', '12']], ['[4*]C[8*]', '[16*]c1cnn(C)c1', ['8', '16']]] |
C/C(=C\c1ccccc1[N+](=O)[O-])C[NH2+]C(C)C | {
"ESOL (logS)": -6.0419404,
"LogP": 1.9699,
"Molecular Weight": 235.30699999999993,
"QED": 0.6262386233643145
} | C13H19N2O2+ | ['[4*]CC(=[7*])C', '[7*]=Cc1ccccc1[N+](=O)[O-]', '[5*][NH2+][5*]', '[4*]C(C)C'] | [['[4*]CC(=[7*])C', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C(C)C', '[5*][NH2+][5*]', ['4', '5']], ['[4*]CC(=[7*])C', '[7*]=Cc1ccccc1[N+](=O)[O-]', ['7', '7']]] |
Cc1cnc(N2CCC[C@@H]3CN(CC(=O)N(C)C)C[C@@H]32)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F | {
"ESOL (logS)": -6.046479400000001,
"LogP": 2.04042,
"Molecular Weight": 531.4540000000002,
"QED": 0.5636525153690002
} | C20H27F6N5O5 | ['[14*]c1ncc(C)cn1', '[5*]N1C[C@H]2CCCN([5*])[C@H]2C1', '[1*]C(=O)C[4*]', '[5*]N(C)C', 'O=C(O)C(F)(F)F', 'O=C(O)C(F)(F)F'] | [['[1*]C(=O)C[4*]', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1C[C@H]2CCCN([5*])[C@H]2C1', ['4', '5']], ['[5*]N1C[C@H]2CCCN([5*])[C@H]2C1', '[14*]c1ncc(C)cn1', ['5', '14']]] |
CCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C | {
"ESOL (logS)": -10.303985400000002,
"LogP": 2.3100999999999994,
"Molecular Weight": 506.5520000000003,
"QED": 0.19777596135223446
} | C25H34N2O9 | ['[8*]CCC', '[15*][C@H]1[C@H](C)OC(=O)[C@@H]([15*])[C@@H](C)OC(=O)[C@@H]1[15*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1O', '[5*]NC=O', '[3*]O[3*]', '[1*]C(=O)CC(C)C'] | [['[1*]C(=O)CC(C)C', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*][C@H]1[C@H](C)OC(=O)[C@@H]([15*])[C@@H](C)OC(=O)[C@@H]1[15*]', ['3', '15']], ['[5*]NC=O', '[16*]c1cccc([16*])c1O', ['5', '16']], ['[5*]N[5*]', '[15*][C@H]1[C@H](C)OC(=O)[C@@H]([15*])[C@@H](C)OC(=O)[C@@H]1[15*]... |
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(NCC2CCCN(C)C2)=C(NC(=O)/C(C)=C\C(=O)[C@@H]2C[C@@H]2[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O | {
"ESOL (logS)": -9.231339200000004,
"LogP": 2.9023200000000022,
"Molecular Weight": 835.9480000000004,
"QED": 0.2689638685026481
} | C44H57N3O13 | ['[3*]OC', '[5*]NC1=C2NC(=O)/C(C)=C\\C(=O)[C@@H]3C[C@@H]3[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H]([15*])[C@H](C)[C@@H]([15*])/C=C/O[C@@]3(C)Oc4c(C)c(O)c(c(c4C3=O)C1=O)C2=O', '[4*]C[8*]', '[15*]C1CCCN(C)C1', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[5*]NC1=C2NC(=O)/C(C)=C\\C(=O)[C@@H]3C[C@@H]3[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H]([15*])[C@H](C)[C@@H]([15*])/C=C/O[C@@]3(C)Oc4c(C)c(O)c(c(c4C3=O)C1=O)C2=O', ['3', '15']], ['[3*]O[3*]', '[5*]NC1=C2NC(=O)/C(C)=C\\C(=O)[C@@H]3C[C@@H]3[C@H](O)[C@@H](C)[C@@H](O)[C@@... |
Cn1cccc1CN1CCN(C(=O)CCCc2ccccc2)CC1 | {
"ESOL (logS)": -7.795913200000001,
"LogP": 2.6922000000000006,
"Molecular Weight": 325.4560000000001,
"QED": 0.8168354330681432
} | C20H27N3O | ['[14*]c1cccn1C', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[1*]C(=O)CCC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CCC[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1cccn1C', ['8', '14']], ['[1*]C(=O)CCC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(NCC(F)(F)F)Nc1nnc(C(F)(F)F)s1 | {
"ESOL (logS)": -4.1595569999999995,
"LogP": 2.2407,
"Molecular Weight": 294.18,
"QED": 0.8220267032967776
} | C6H4F6N4OS | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC(F)(F)F', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[8*]C(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[8*]C(F)(F)F', '[14*]c1nnc([14*])s1', ['8', '14']]] |
CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O | {
"ESOL (logS)": -17.247081599999987,
"LogP": -1.3159000000000223,
"Molecular Weight": 1178.4029999999998,
"QED": 0.0747901632569417
} | C60H83N13O12 | ['[8*]CC(C)C', '[13*][C@@H]1NC(=O)[C@H]([13*])NC(=O)[C@H](C)NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([13*])NC(=O)[C@H]([13*])NC1=O', '[8*]CCCN', '[8*]C(C)C', '[8*]CCC(N)=O', '[8*]CC(N)=O', '[8*]C[8*]', '[16*]c1ccccc1', '[8*]C[8*]', '[16*]c1ccccc1', '[8*]C[8*... | [['[8*]CC(C)C', '[13*][C@@H]1NC(=O)[C@H]([13*])NC(=O)[C@H](C)NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([13*])NC(=O)[C@H]([13*])NC1=O', ['8', '13']], ['[8*]CCCN', '[13*][C@@H]1NC(=O)[C@H]([13*])NC(=O)[C@H](C)NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@@H]([13... |
C[C@@H]1CC[C@H]2[C@H](CCCc3ccc(N(C)C)cc3)C(=O)O[C@@H]3O[C@@]4(C)CCC1[C@]32OO4.Cl | {
"ESOL (logS)": -9.111302600000005,
"LogP": 4.885700000000005,
"Molecular Weight": 466.0180000000003,
"QED": 0.4557082588566863
} | C25H36ClNO5 | ['[15*][C@@H]1C(=O)O[C@@H]2O[C@@]3(C)CCC4[C@H](C)CC[C@@H]1[C@]42OO3', '[8*]CCC[8*]', '[16*]c1ccc([16*])cc1', '[5*]N(C)C', 'Cl'] | [['[5*]N(C)C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]CCC[8*]', '[15*][C@@H]1C(=O)O[C@@H]2O[C@@]3(C)CCC4[C@H](C)CC[C@@H]1[C@]42OO3', ['8', '15']], ['[8*]CCC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=C(Nc1ccc(-n2cnnn2)cc1)c1ccc2c(c1)OCO2 | {
"ESOL (logS)": -4.484846,
"LogP": 1.6432999999999998,
"Molecular Weight": 309.2850000000001,
"QED": 0.7906517379074772
} | C15H11N5O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[9*]n1cnnn1', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCO2', ['6', '16']], ['[9*]n1cnnn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
O=C(Nc1cccc(C(=O)Nc2cc(C(=O)Nc3ccc(S(=O)(=O)O)c4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c34)ccc2Cl)c1)Nc1cccc(C(=O)Nc2cc(C(=O)Nc3ccc(S(=O)(=O)O)c4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c34)ccc2Cl)c1 | {
"ESOL (logS)": -22.745371600000002,
"LogP": 7.433200000000004,
"Molecular Weight": 1338.1380000000001,
"QED": 0.041810348794131307
} | C49H34Cl2N6O23S6 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c12', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', '[1*]C([6*])=O', '[5*]N... | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[... |
CCOC(=O)c1ccc(COC(=O)c2ccc(-c3nnc(-c4ccccc4)o3)cc2)o1 | {
"ESOL (logS)": -9.940200000000003,
"LogP": 4.530300000000004,
"Molecular Weight": 418.4050000000001,
"QED": 0.4032249324418334
} | C23H18N2O6 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1ccc([14*])o1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[14*]c1nnc([14*])o1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccc([14*])o1', ['8', ... |
CC(C)C1=C(C(=O)N2[C@@H](C)CC[C@H]2C(=O)N(C)C)SC2=N[C@@](C)(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21 | {
"ESOL (logS)": -11.063994200000007,
"LogP": 6.703600000000008,
"Molecular Weight": 585.6010000000001,
"QED": 0.3919193270360449
} | C30H34Cl2N4O2S | ['[1*]C(=O)C1=C(C(C)C)N2C(=N[C@]([13*])(C)[C@H]2[13*])S1', '[5*]N1[C@H]([13*])CC[C@@H]1C', '[1*]C([6*])=O', '[5*]N(C)C', '[16*]c1ccc(Cl)cc1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C1=C(C(C)C)N2C(=N[C@]([13*])(C)[C@H]2[13*])S1', '[5*]N1[C@H]([13*])CC[C@@H]1C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1[C@H]([13*])CC[C@@H]1C', ['6', '13']], ['[1*]C(=O)C1=C(C(C)C)N2C(=N[C@]([13*])(C)[C@H]2[13*])S1', '[16*]c1ccc(Cl)cc1', ['13', '16']], ['[1*]C(=O)C... |
O=C1NCC(c2ccccc2)C12C(=O)NCC2c1ccccc1 | {
"ESOL (logS)": -4.089462999999999,
"LogP": 1.7999999999999996,
"Molecular Weight": 306.365,
"QED": 0.8313321731429743
} | C19H18N2O2 | ['[15*]C1CNC(=O)C12C(=O)NCC2[15*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[15*]C1CNC(=O)C12C(=O)NCC2[15*]', '[16*]c1ccccc1', ['15', '16']], ['[15*]C1CNC(=O)C12C(=O)NCC2[15*]', '[16*]c1ccccc1', ['15', '16']]] |
CNC(=O)Cc1coc2cc(OCc3cccc(Cl)c3)ccc12 | {
"ESOL (logS)": -7.811485600000001,
"LogP": 3.953700000000002,
"Molecular Weight": 329.783,
"QED": 0.7706616655918412
} | C18H16ClNO3 | ['[5*]NC', '[1*]C(=O)C[8*]', '[16*]c1ccc2c([16*])coc2c1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C(=O)C[8*]', '[5*]NC', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c([16*])coc2c1', ['3', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc2c([16*])coc2c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
CCN1C(=O)C(=Cc2ccc(-c3ccsc3C(=O)OC)o2)C(=O)N(CC)C1=S | {
"ESOL (logS)": -7.672043200000003,
"LogP": 3.173600000000002,
"Molecular Weight": 418.4960000000002,
"QED": 0.3211528664685623
} | C19H18N2O5S2 | ['[8*]CC', '[7*]=C1C(=O)N([10*])C(=S)N([10*])C1=O', '[7*]=Cc1ccc([14*])o1', '[14*]c1sccc1[16*]', '[1*]C([6*])=O', '[3*]OC', '[8*]CC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[14*]c1sccc1[16*]', ['6', '14']], ['[7*]=C1C(=O)N([10*])C(=S)N([10*])C1=O', '[7*]=Cc1ccc([14*])o1', ['7', '7']], ['[8*]CC', '[7*]=C1C(=O)N([10*])C(=S)N([10*])C1=O', ['8', '10']], ['[8*]CC', '[7*]=C1C(=O)N([10*])C(=S)N([10*])C1=O', ['8', '10']], ['[7*]=Cc1ccc(... |
c1cncc(O[C@@H]2CC[C@H]3[C@H]2OCCN3C2CCCC2)c1 | {
"ESOL (logS)": -5.2439482,
"LogP": 2.634800000000001,
"Molecular Weight": 288.391,
"QED": 0.856173819660763
} | C17H24N2O2 | ['[16*]c1cccnc1', '[3*]O[3*]', '[5*]N1CCO[C@H]2[C@H]([15*])CC[C@@H]21', '[15*]C1CCCC1'] | [['[3*]O[3*]', '[5*]N1CCO[C@H]2[C@H]([15*])CC[C@@H]21', ['3', '15']], ['[3*]O[3*]', '[16*]c1cccnc1', ['3', '16']], ['[5*]N1CCO[C@H]2[C@H]([15*])CC[C@@H]21', '[15*]C1CCCC1', ['5', '15']]] |
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