smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
COc1c2c(c(C)c3c(C)coc13)[C@@H](C)[C@@H]1O[C@@H]1[C@H]2O | {
"ESOL (logS)": -3.8257274000000017,
"LogP": 2.9761400000000022,
"Molecular Weight": 274.316,
"QED": 0.8122104373684208
} | C16H18O4 | ['[3*]OC', '[16*]c1c2c(c(C)c3c(C)coc13)[C@@H](C)[C@@H]1O[C@@H]1[C@H]2O'] | [['[3*]OC', '[16*]c1c2c(c(C)c3c(C)coc13)[C@@H](C)[C@@H]1O[C@@H]1[C@H]2O', ['3', '16']]] |
O=C(NC1CC1)C(=O)C(Cc1ccccc1)NC(=O)[C@H]1CCC(=O)N1Cc1ccccc1C(F)(F)F | {
"ESOL (logS)": -10.959439000000003,
"LogP": 2.7716000000000003,
"Molecular Weight": 501.5050000000003,
"QED": 0.5169289563016832
} | C26H26F3N3O4 | ['[1*]C(=O)C(=O)C([4*])C[8*]', '[5*]N[5*]', '[15*]C1CC1', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([6*])=O', '[10*]N1C(=O)CC[C@@H]1[13*]', '[8*]C[8*]', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F'] | [['[1*]C(=O)C(=O)C([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(=O)C([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[10*]N1C(=O)CC[C@@H]1[13*]', ['6', '13']], ['[8*]C[8*]', '[10*]N1C(=O)CC[C@@H]1[13*]', ['8', '10']],... |
CCCC/C=C/c1cc2ccccc2n1C(=O)CCCC(=O)O | {
"ESOL (logS)": -10.425135400000002,
"LogP": 4.739800000000004,
"Molecular Weight": 313.39700000000005,
"QED": 0.7160343946564669
} | C19H23NO3 | ['[7*]=CCCCC', '[7*]=Cc1cc2ccccc2n1C(=O)CCCC(=O)O'] | [['[7*]=CCCCC', '[7*]=Cc1cc2ccccc2n1C(=O)CCCC(=O)O', ['7', '7']]] |
CCO/C(O)=C1\C(CS(=O)(=O)c2ccccc2C)=NC(C)=C(C#N)C1c1ccccc1C(F)(F)F | {
"ESOL (logS)": -10.492734000000004,
"LogP": 5.629600000000004,
"Molecular Weight": 504.5300000000002,
"QED": 0.5142282735230479
} | C25H23F3N2O4S | ['[4*]CC', '[3*]O/C(O)=C1\\C(CS(=O)(=O)c2ccccc2C)=NC(C)=C(C#N)C1[15*]', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F'] | [['[3*]O/C(O)=C1\\C(CS(=O)(=O)c2ccccc2C)=NC(C)=C(C#N)C1[15*]', '[4*]CC', ['3', '4']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']], ['[3*]O/C(O)=C1\\C(CS(=O)(=O)c2ccccc2C)=NC(C)=C(C#N)C1[15*]', '[16*]c1ccccc1[16*]', ['15', '16']]] |
CCN(C)C(=O)Nc1cccc(NC(=O)/C=C/c2ccc(O)c(OC)c2)c1 | {
"ESOL (logS)": -8.3362792,
"LogP": 3.5363000000000016,
"Molecular Weight": 369.4210000000001,
"QED": 0.6794647594291764
} | C20H23N3O4 | ['[4*]CC', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(O)c([16*])c1', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[7*]=Cc1ccc(O)c([16*])c1', ['3', '16']], ['[4*]CC', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1',... |
Cn1ccc2ccc3c4[nH]c5c(CCN6CCC(C(N)=O)CC6)cccc5c4c4c(c3c21)C(=O)NC4=O | {
"ESOL (logS)": -7.593437400000002,
"LogP": 3.5894000000000013,
"Molecular Weight": 493.5670000000003,
"QED": 0.3321655945997702
} | C29H27N5O3 | ['[16*]c1cccc2c1[nH]c1c3ccc4ccn(C)c4c3c3c(c21)C(=O)NC3=O', '[4*]CC[8*]', '[5*]N1CCC([15*])CC1', '[6*]C(N)=O'] | [['[4*]CC[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[6*]C(N)=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[4*]CC[8*]', '[16*]c1cccc2c1[nH]c1c3ccc4ccn(C)c4c3c3c(c21)C(=O)NC3=O', ['8', '16']]] |
Cc1cccc(COCC2CCC3C(CCN3S(C)(=O)=O)O2)n1 | {
"ESOL (logS)": -6.2582746,
"LogP": 1.4881199999999999,
"Molecular Weight": 340.44500000000005,
"QED": 0.8121762259126614
} | C16H24N2O4S | ['[14*]c1cccc(C)n1', '[4*]C[8*]', '[3*]O[3*]', '[4*]C[8*]', '[5*]N1CCC2OC([13*])CCC21', '[12*]S(C)(=O)=O'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N1CCC2OC([13*])CCC21', '[12*]S(C)(=O)=O', ['5', '12']], ['[4*]C[8*]', '[5*]N1CCC2OC([13*])CCC21', ['8', '13']], ['[4*]C[8*]', '[14*]c1cccc(C)n1', ['8', '14']]] |
CCOc1ccc(Nc2nc(NCCN(CC)CC)c3ccc(Cl)cc3n2)cc1CN1CCCC1 | {
"ESOL (logS)": -14.846189400000005,
"LogP": 5.775000000000006,
"Molecular Weight": 497.08700000000033,
"QED": 0.32942223598549397
} | C27H37ClN6O | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[14*]c1nc([14*])c2ccc(Cl)cc2n1', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC', '[4*]C[8*]', '[5*]N1CCCC1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCCC1', ['4', '5']], ['[5*]N... |
CN1CCCc2ccc(NC(=O)c3cccc(-c4ccccc4)c3)cc21 | {
"ESOL (logS)": -7.127769400000003,
"LogP": 4.988300000000004,
"Molecular Weight": 342.442,
"QED": 0.7272285722037394
} | C23H22N2O | ['[16*]c1ccc2c(c1)N(C)CCC2', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)N(C)CCC2', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[16*]c1cccc([16*])c1', '[16*]c1ccccc1', ['16', '16']]] |
COc1cc(C(=O)N(C)C)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1 | {
"ESOL (logS)": -10.913540000000005,
"LogP": 4.325800000000004,
"Molecular Weight": 455.53000000000026,
"QED": 0.47132500869534166
} | C25H30FN3O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N(C)C', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N1CCC([15*])CC1', '[14*]c1noc2cc(F)ccc12'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[... |
CC(C)N1CNc2c(c(=O)[nH]c(=O)n2-c2cccc(Cl)c2)C1 | {
"ESOL (logS)": -3.9635740000000004,
"LogP": 1.7726000000000002,
"Molecular Weight": 320.7800000000001,
"QED": 0.884554919378303
} | C15H17ClN4O2 | ['[4*]C(C)C', '[5*]N1CNc2c(c(=O)[nH]c(=O)n2[9*])C1', '[16*]c1cccc(Cl)c1'] | [['[4*]C(C)C', '[5*]N1CNc2c(c(=O)[nH]c(=O)n2[9*])C1', ['4', '5']], ['[5*]N1CNc2c(c(=O)[nH]c(=O)n2[9*])C1', '[16*]c1cccc(Cl)c1', ['9', '16']]] |
CC(C)C(O)(c1ccc(-c2ccccn2)cc1)c1c[nH]cn1 | {
"ESOL (logS)": -6.407962,
"LogP": 3.363600000000001,
"Molecular Weight": 293.37,
"QED": 0.7750347831351783
} | C18H19N3O | ['[8*]C([8*])(O)C(C)C', '[16*]c1ccc([16*])cc1', '[14*]c1ccccn1', '[14*]c1c[nH]cn1'] | [['[8*]C([8*])(O)C(C)C', '[14*]c1c[nH]cn1', ['8', '14']], ['[8*]C([8*])(O)C(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1ccccn1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1nn(C)cc1-c1cc(C(F)F)c2c(C3CC3)nn(C)c2n1 | {
"ESOL (logS)": -5.897625200000001,
"LogP": 3.4922200000000023,
"Molecular Weight": 317.34299999999996,
"QED": 0.7427309840720062
} | C16H17F2N5 | ['[16*]c1cn(C)nc1C', '[14*]c1cc([16*])c2c([14*])nn(C)c2n1', '[8*]C(F)F', '[15*]C1CC1'] | [['[8*]C(F)F', '[14*]c1cc([16*])c2c([14*])nn(C)c2n1', ['8', '16']], ['[14*]c1cc([16*])c2c([14*])nn(C)c2n1', '[15*]C1CC1', ['14', '15']], ['[14*]c1cc([16*])c2c([14*])nn(C)c2n1', '[16*]c1cn(C)nc1C', ['14', '16']]] |
Cc1ccc(CNC(=O)CN(C2CCCCC2)S(C)(=O)=O)cc1 | {
"ESOL (logS)": -7.5040102,
"LogP": 2.20552,
"Molecular Weight": 338.473,
"QED": 0.8646118409908976
} | C17H26N2O3S | ['[16*]c1ccc(C)cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[15*]C1CCCCC1', '[12*]S(C)(=O)=O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N([5*])[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
CCNc1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(C)c2n1 | {
"ESOL (logS)": -5.115427800000001,
"LogP": 2.4757,
"Molecular Weight": 315.76400000000007,
"QED": 0.8035430335504873
} | C15H14ClN5O | ['[4*]CC', '[5*]N[5*]', '[14*]c1ncc2nc([14*])c(=O)n(C)c2n1', '[16*]c1ccc(Cl)cc1'] | [['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc2nc([14*])c(=O)n(C)c2n1', ['5', '14']], ['[14*]c1ncc2nc([14*])c(=O)n(C)c2n1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
COc1cc2c(cc1OC)CN(C(=O)CC#N)CC2 | {
"ESOL (logS)": -4.356189999999999,
"LogP": 1.50218,
"Molecular Weight": 260.29299999999995,
"QED": 0.825917827068985
} | C14H16N2O3 | ['[3*]OC', '[5*]N1CCc2cc([16*])c([16*])cc2C1', '[3*]OC', '[1*]C(=O)CC#N'] | [['[1*]C(=O)CC#N', '[5*]N1CCc2cc([16*])c([16*])cc2C1', ['1', '5']], ['[3*]OC', '[5*]N1CCc2cc([16*])c([16*])cc2C1', ['3', '16']], ['[3*]OC', '[5*]N1CCc2cc([16*])c([16*])cc2C1', ['3', '16']]] |
CC(CC(=O)N1CCN(C(C#N)c2ccccc2)CC1)c1ccncc1 | {
"ESOL (logS)": -7.316486400000002,
"LogP": 2.984280000000002,
"Molecular Weight": 348.45000000000016,
"QED": 0.8333503518656172
} | C21H24N4O | ['[1*]C(=O)CC([8*])C', '[5*]N1CCN([5*])CC1', '[4*]C([8*])C#N', '[16*]c1ccccc1', '[16*]c1ccncc1'] | [['[1*]C(=O)CC([8*])C', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C([8*])C#N', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C(=O)CC([8*])C', '[16*]c1ccncc1', ['8', '16']], ['[4*]C([8*])C#N', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cc(C)cc(Oc2cncc(-c3c(C)nnn3C3CCN(C(=N)N)CC3)c2)c1 | {
"ESOL (logS)": -7.046596100000002,
"LogP": 3.5880300000000007,
"Molecular Weight": 405.5060000000002,
"QED": 0.5075012947977372
} | C22H27N7O | ['[16*]c1cc(C)cc(C)c1', '[3*]O[3*]', '[16*]c1cncc([16*])c1', '[9*]n1nnc(C)c1[14*]', '[15*]C1CCN(C(=N)N)CC1'] | [['[3*]O[3*]', '[16*]c1cc(C)cc(C)c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cncc([16*])c1', ['3', '16']], ['[9*]n1nnc(C)c1[14*]', '[15*]C1CCN(C(=N)N)CC1', ['9', '15']], ['[9*]n1nnc(C)c1[14*]', '[16*]c1cncc([16*])c1', ['14', '16']]] |
CCCCC(CC)CNCCNc1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1OC | {
"ESOL (logS)": -14.412942200000002,
"LogP": 4.4002000000000026,
"Molecular Weight": 447.5510000000003,
"QED": 0.39430150871377373
} | C24H34FN3O4 | ['[4*]CC(CC)CCCC', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])c([16*])c21', '[6*]C(=O)O', '[15*]C1CC1', '[3*]OC'] | [['[3*]OC', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])c([16*])c21', ['3', '16']], ['[4*]CC(CC)CCCC', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])c([16*])c21', ['5', '16']], ['[6*]C(=O)O', '[9*]n1cc([16*])c(=O)c2c... |
FC(F)COc1cccc(-c2nc(C3CCOC3)no2)n1 | {
"ESOL (logS)": -6.4230402,
"LogP": 2.2794,
"Molecular Weight": 297.26099999999997,
"QED": 0.8429174185907207
} | C13H13F2N3O3 | ['[4*]CC(F)F', '[3*]O[3*]', '[14*]c1cccc([14*])n1', '[14*]c1noc([14*])n1', '[15*]C1CCOC1'] | [['[3*]O[3*]', '[4*]CC(F)F', ['3', '4']], ['[3*]O[3*]', '[14*]c1cccc([14*])n1', ['3', '14']], ['[14*]c1cccc([14*])n1', '[14*]c1noc([14*])n1', ['14', '14']], ['[14*]c1noc([14*])n1', '[15*]C1CCOC1', ['14', '15']]] |
COc1ccc(Br)cc1CNC(C)c1ccccc1 | {
"ESOL (logS)": -8.041781000000004,
"LogP": 4.308500000000003,
"Molecular Weight": 320.23,
"QED": 0.8863112075229445
} | C16H18BrNO | ['[3*]OC', '[16*]c1ccc(Br)cc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1ccc(Br)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(Br)cc1[16*]', ['8', '16']], ['[4*]C([8*])C', '[16*]c1ccccc1', ['8', '16']]] |
O=C(OCC1CC(=O)N(C2CC2)C1)c1cccc(Cl)c1Cl | {
"ESOL (logS)": -6.6283020000000015,
"LogP": 3.161100000000002,
"Molecular Weight": 328.19500000000005,
"QED": 0.797836891551223
} | C15H15Cl2NO3 | ['[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[10*]N1CC([15*])CC1=O', '[15*]C1CC1', '[16*]c1cccc(Cl)c1Cl'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1cccc(Cl)c1Cl', ['6', '16']], ['[4*]C[8*]', '[10*]N1CC([15*])CC1=O', ['8', '15']], ['[10*]N1CC([15*])CC1=O', '[15*]C1CC1', ['10', '15']]] |
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)/C(=C/CO)[C@H]2S(=O)(=O)C1.[Na+] | {
"ESOL (logS)": -0.6622878000000023,
"LogP": -5.927099999999997,
"Molecular Weight": 353.2840000000001,
"QED": 0.2279058031623594
} | C12H12NNaO8S | ['[1*]C(C)=O', '[3*]O[3*]', '[4*]CC1=C(C(=O)[O-])N2C(=O)C(=[7*])[C@H]2S(=O)(=O)C1', '[7*]=CCO', '[Na+]'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC1=C(C(=O)[O-])N2C(=O)C(=[7*])[C@H]2S(=O)(=O)C1', ['3', '4']], ['[4*]CC1=C(C(=O)[O-])N2C(=O)C(=[7*])[C@H]2S(=O)(=O)C1', '[7*]=CCO', ['7', '7']]] |
Cc1cnc(NC(=O)c2c(C)nn(-c3ccccc3)c2C)s1 | {
"ESOL (logS)": -5.809874400000001,
"LogP": 3.5063600000000017,
"Molecular Weight": 312.3980000000001,
"QED": 0.8048780097126472
} | C16H16N4OS | ['[14*]c1ncc(C)s1', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1nc(C)c([16*])c1C', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncc(C)s1', ['5', '14']], ['[1*]C([6*])=O', '[9*]n1nc(C)c([16*])c1C', ['6', '16']], ['[9*]n1nc(C)c([16*])c1C', '[16*]c1ccccc1', ['9', '16']]] |
CC(=O)NC(CCC(N)=O)C(=O)N1CCCC(c2nccs2)C1 | {
"ESOL (logS)": -6.3064436,
"LogP": 0.6192999999999997,
"Molecular Weight": 338.433,
"QED": 0.7928600429906685
} | C15H22N4O3S | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)C([4*])CCC(N)=O', '[5*]N1CCCC([15*])C1', '[14*]c1nccs1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])CCC(N)=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C(=O)C([4*])CCC(N)=O', '[5*]N[5*]', ['4', '5']], ['[14*]c1nccs1', '[5*]N1CCCC([15*])C1', ['14', '15']]] |
N#Cc1ccc(OC(=O)c2ccnc(-n3cncn3)c2)cc1 | {
"ESOL (logS)": -4.5083774,
"LogP": 1.75318,
"Molecular Weight": 291.27000000000004,
"QED": 0.538790084240185
} | C15H9N5O2 | ['[16*]c1ccc(C#N)cc1', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', '[9*]n1cncn1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', ['6', '16']], ['[9*]n1cncn1', '[14*]c1cc([16*])ccn1', ['9', '14']]] |
O=c1ccc2cc(S(=O)(=O)Nc3ccon3)ccc2n1[C@@H]1CC[C@@H](c2cccc(F)c2)C1 | {
"ESOL (logS)": -8.685735000000005,
"LogP": 4.438200000000004,
"Molecular Weight": 453.49500000000023,
"QED": 0.4822082847924953
} | C23H20FN3O4S | ['[9*]n1c(=O)ccc2cc(S([12*])(=O)=O)ccc21', '[5*]N[5*]', '[14*]c1ccon1', '[15*][C@@H]1CC[C@@H]([15*])C1', '[16*]c1cccc(F)c1'] | [['[5*]N[5*]', '[9*]n1c(=O)ccc2cc(S([12*])(=O)=O)ccc21', ['5', '12']], ['[5*]N[5*]', '[14*]c1ccon1', ['5', '14']], ['[9*]n1c(=O)ccc2cc(S([12*])(=O)=O)ccc21', '[15*][C@@H]1CC[C@@H]([15*])C1', ['9', '15']], ['[15*][C@@H]1CC[C@@H]([15*])C1', '[16*]c1cccc(F)c1', ['15', '16']]] |
O=C(c1c(F)c(F)c(F)c(F)c1F)c1ccc2n1CCC2C(=O)O | {
"ESOL (logS)": -5.817877600000001,
"LogP": 2.9865000000000013,
"Molecular Weight": 345.2230000000001,
"QED": 0.4026868946190094
} | C15H8F5NO3 | ['[6*]C([6*])=O', '[16*]c1c(F)c(F)c(F)c(F)c1F', '[14*]c1ccc2n1CCC2C(=O)O'] | [['[6*]C([6*])=O', '[14*]c1ccc2n1CCC2C(=O)O', ['6', '14']], ['[6*]C([6*])=O', '[16*]c1c(F)c(F)c(F)c(F)c1F', ['6', '16']]] |
CCCCOc1ccc(-c2ncc(C(=O)O)c(C)n2)cc1 | {
"ESOL (logS)": -7.8225978000000005,
"LogP": 3.3291200000000014,
"Molecular Weight": 286.33099999999996,
"QED": 0.82453182989684
} | C16H18N2O3 | ['[4*]CCCC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[14*]c1ncc([16*])c(C)n1', '[6*]C(=O)O'] | [['[3*]O[3*]', '[4*]CCCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C(=O)O', '[14*]c1ncc([16*])c(C)n1', ['6', '16']], ['[14*]c1ncc([16*])c(C)n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
O=C(NCc1nnc2n1CCCCC2)c1c(F)cccc1F | {
"ESOL (logS)": -5.0231601999999995,
"LogP": 2.2127,
"Molecular Weight": 306.316,
"QED": 0.9455844998514721
} | C15H16F2N4O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nnc2n1CCCCC2', '[16*]c1c(F)cccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c(F)cccc1F', ['6', '16']], ['[4*]C[8*]', '[14*]c1nnc2n1CCCCC2', ['8', '14']]] |
COc1ccccc1-n1nnc(C(C)=O)c1-c1ccccc1 | {
"ESOL (logS)": -6.270286200000001,
"LogP": 3.145500000000002,
"Molecular Weight": 293.32599999999996,
"QED": 0.6933640860164165
} | C17H15N3O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[9*]n1nnc([14*])c1[14*]', '[6*]C(C)=O', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[6*]C(C)=O', '[9*]n1nnc([14*])c1[14*]', ['6', '14']], ['[9*]n1nnc([14*])c1[14*]', '[16*]c1ccccc1[16*]', ['9', '16']], ['[9*]n1nnc([14*])c1[14*]', '[16*]c1ccccc1', ['14', '16']]] |
O=C(COc1ncnc2c1cnn2-c1ccccc1)NC[C@@H]1CCCO1 | {
"ESOL (logS)": -6.8813534,
"LogP": 1.4894999999999998,
"Molecular Weight": 353.38200000000023,
"QED": 0.7219038498892437
} | C18H19N5O3 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[9*]n1ncc2c([14*])ncnc21', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]C[8*]', '[13*][C@@H]1CCCO1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[9*]n1ncc2c([14*])ncnc21', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[13*][C@@H]1CCCO1', ['8', '13']], ['[9*]n1ncc2c([14*])ncnc21', '[16*]c1ccccc1', ['9', '16']]] |
CCC(C)N(C)C(=O)NCC(C)(C)N1CCOCC1 | {
"ESOL (logS)": -5.927084000000001,
"LogP": 1.5371000000000001,
"Molecular Weight": 271.405,
"QED": 0.8247013774462558
} | C14H29N3O2 | ['[4*]C(C)CC', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC([4*])(C)C', '[5*]N1CCOCC1'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CC', '[5*]N([5*])C', ['4', '5']], ['[4*]CC([4*])(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])(C)C', '[5*]N1CCOCC1', ['4', '5']]] |
CCOC(=O)CN(Cc1cc(O)ccc1Br)C1CC1 | {
"ESOL (logS)": -7.674663200000001,
"LogP": 2.682200000000001,
"Molecular Weight": 328.20600000000013,
"QED": 0.8159791249016025
} | C14H18BrNO3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cc(O)ccc1Br', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[4*]C[8*]', '[16*]c1cc(O)ccc1Br', ['8', '16']]] |
CC(C)C(=O)Nc1nnc(N2CCC(Oc3nnc(NC(=O)Cc4ccccc4)s3)CC2)s1 | {
"ESOL (logS)": -10.015441200000001,
"LogP": 3.2131000000000016,
"Molecular Weight": 487.6110000000002,
"QED": 0.49664272617298894
} | C21H25N7O3S2 | ['[1*]C(=O)C(C)C', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[5*]N1CCC([15*])CC1', '[3*]O[3*]', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1nnc([14*])s1', ['3', '14']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[5*]N1CCC([15*])CC1', '[14*]c1nnc([14*])s1', ['5', '14']], ['[5*]N[5*]', '... |
C=CCNC(=S)NNC(=O)COc1cccc(Cl)c1 | {
"ESOL (logS)": -5.8847176,
"LogP": 1.4000999999999997,
"Molecular Weight": 299.783,
"QED": 0.4357544309371229
} | C12H14ClN3O2S | ['[4*]CC=C', '[4*]CC(=O)NNC(=S)N[5*]', '[3*]O[3*]', '[16*]c1cccc(Cl)c1'] | [['[3*]O[3*]', '[4*]CC(=O)NNC(=S)N[5*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(Cl)c1', ['3', '16']], ['[4*]CC=C', '[4*]CC(=O)NNC(=S)N[5*]', ['4', '5']]] |
C[C@@H]([C@@H](O)c1cccc(F)c1)N1CC=C(Cc2ccccc2)CC1 | {
"ESOL (logS)": -7.956759400000003,
"LogP": 4.122400000000003,
"Molecular Weight": 325.4270000000001,
"QED": 0.8359390284987867
} | C21H24FNO | ['[4*][C@@H](C)[C@H]([8*])O', '[16*]c1cccc(F)c1', '[5*]N1CC=C(C[8*])CC1', '[16*]c1ccccc1'] | [['[4*][C@@H](C)[C@H]([8*])O', '[5*]N1CC=C(C[8*])CC1', ['4', '5']], ['[4*][C@@H](C)[C@H]([8*])O', '[16*]c1cccc(F)c1', ['8', '16']], ['[5*]N1CC=C(C[8*])CC1', '[16*]c1ccccc1', ['8', '16']]] |
O=C1C2NN=C(c3ccc(Cl)cc3)C2C(c2cccc(F)c2)N1CCc1cccnc1 | {
"ESOL (logS)": -8.421604400000003,
"LogP": 3.9924000000000026,
"Molecular Weight": 434.90200000000016,
"QED": 0.6601549430668525
} | C24H20ClFN4O | ['[10*]N1C(=O)C2NN=C(c3ccc(Cl)cc3)C2C1[13*]', '[16*]c1cccc(F)c1', '[8*]CC[8*]', '[16*]c1cccnc1'] | [['[8*]CC[8*]', '[10*]N1C(=O)C2NN=C(c3ccc(Cl)cc3)C2C1[13*]', ['8', '10']], ['[8*]CC[8*]', '[16*]c1cccnc1', ['8', '16']], ['[10*]N1C(=O)C2NN=C(c3ccc(Cl)cc3)C2C1[13*]', '[16*]c1cccc(F)c1', ['13', '16']]] |
C=CCC1(CCCC)C(=O)NC(=O)NC1=O | {
"ESOL (logS)": -5.296625000000001,
"LogP": 1.1050999999999997,
"Molecular Weight": 224.26,
"QED": 0.5421771285217598
} | C11H16N2O3 | ['[8*]CC=C', '[15*]C1([15*])C(=O)NC(=O)NC1=O', '[8*]CCCC'] | [['[8*]CC=C', '[15*]C1([15*])C(=O)NC(=O)NC1=O', ['8', '15']], ['[8*]CCCC', '[15*]C1([15*])C(=O)NC(=O)NC1=O', ['8', '15']]] |
O=C(C1CCCO1)N1CCN(c2cc(Br)ccn2)CC1 | {
"ESOL (logS)": -4.218541200000001,
"LogP": 1.6716999999999997,
"Molecular Weight": 340.2210000000001,
"QED": 0.8217637090938109
} | C14H18BrN3O2 | ['[1*]C([6*])=O', '[13*]C1CCCO1', '[5*]N1CCN([5*])CC1', '[14*]c1cc(Br)ccn1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1cc(Br)ccn1', ['5', '14']], ['[1*]C([6*])=O', '[13*]C1CCCO1', ['6', '13']]] |
C=CCNC(=O)[C@@H](NC(=O)c1ccccc1)C1CCN(C(=O)Nc2cccc(Cl)c2)CC1 | {
"ESOL (logS)": -9.766100600000001,
"LogP": 3.684700000000002,
"Molecular Weight": 454.9580000000002,
"QED": 0.5571561209683499
} | C24H27ClN4O3 | ['[4*]CC=C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[5*]N1CCC([15*])CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C(=O)[C@@H]([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc... |
CCCC1NC(=O)c2cccnc2-n2c1nc1cc(F)c(F)cc1c2=O.O=C(O)C(F)(F)F | {
"ESOL (logS)": -5.772578800000002,
"LogP": 3.2768000000000006,
"Molecular Weight": 470.35400000000016,
"QED": 0.5560607780170953
} | C20H15F5N4O4 | ['CCCC1NC(=O)c2cccnc2-n2c1nc1cc(F)c(F)cc1c2=O', 'O=C(O)C(F)(F)F'] | [] |
O=C(NC1CCCCNC1=O)c1ccc(Br)cn1 | {
"ESOL (logS)": -3.7082733999999995,
"LogP": 1.2425999999999993,
"Molecular Weight": 312.16700000000003,
"QED": 0.8630526598625508
} | C12H14BrN3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCCNC1=O', '[14*]c1ccc(Br)cn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCCNC1=O', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1ccc(Br)cn1', ['6', '14']]] |
COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCCCC3)cc12 | {
"ESOL (logS)": -7.291212800000004,
"LogP": 5.425300000000004,
"Molecular Weight": 324.39900000000017,
"QED": 0.6977767895008407
} | C20H21FN2O | ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', '[14*]c1cc2c([16*])ccnc2[nH]1', '[15*]C1CCCCC1'] | [['[3*]OC', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[14*]c1cc2c([16*])ccnc2[nH]1', '[15*]C1CCCCC1', ['14', '15']], ['[16*]c1ccc(F)cc1[16*]', '[14*]c1cc2c([16*])ccnc2[nH]1', ['16', '16']]] |
COc1cc(N(CC2CC2)c2ccc(F)c3ccccc23)cnc1C(=O)C1CC1C(=O)O | {
"ESOL (logS)": -11.103115400000004,
"LogP": 4.834000000000005,
"Molecular Weight": 434.4670000000002,
"QED": 0.5115711368448068
} | C25H23FN2O4 | ['[3*]OC', '[14*]c1ncc([16*])cc1[16*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[15*]C1CC1', '[16*]c1ccc(F)c2ccccc12', '[6*]C([6*])=O', '[15*]C1CC1[15*]', '[6*]C(=O)O'] | [['[3*]OC', '[14*]c1ncc([16*])cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1ncc([16*])cc1[16*]', ['5', '16']], ['[5*]N([5*])[5*]', '[16*]c1ccc(F)c2ccccc12', ['5', '16']], ['[6*]C([6*])=O', '[14*]c1ncc([16*])cc1[16*]', ['6', '14']], ['[6*]C([6*])=O', '[15*]C1CC1[15*]'... |
O=c1[nH]c(CN2CCOC3CCCCC32)nc2ccccc12 | {
"ESOL (logS)": -4.148013799999999,
"LogP": 2.066499999999999,
"Molecular Weight": 299.374,
"QED": 0.9220209149734492
} | C17H21N3O2 | ['[14*]c1nc2ccccc2c(=O)[nH]1', '[4*]C[8*]', '[5*]N1CCOC2CCCCC21'] | [['[4*]C[8*]', '[5*]N1CCOC2CCCCC21', ['4', '5']], ['[4*]C[8*]', '[14*]c1nc2ccccc2c(=O)[nH]1', ['8', '14']]] |
Cc1csc2nc(-c3ccc(Cl)c([N+](=O)[O-])c3)c(/C=N/NC(=N)N)n12 | {
"ESOL (logS)": -6.214833100000002,
"LogP": 2.7497900000000013,
"Molecular Weight": 377.81700000000006,
"QED": 0.27784205214240654
} | C14H12ClN7O2S | ['[14*]c1nc2scc(C)n2c1/C=N/NC(=N)N', '[16*]c1ccc(Cl)c([N+](=O)[O-])c1'] | [['[14*]c1nc2scc(C)n2c1/C=N/NC(=N)N', '[16*]c1ccc(Cl)c([N+](=O)[O-])c1', ['14', '16']]] |
CNC(=O)c1ccc(N)c(OCC(=O)N2CCCCCC2)c1 | {
"ESOL (logS)": -5.1855176,
"LogP": 1.4097999999999995,
"Molecular Weight": 305.37800000000004,
"QED": 0.8237510851747223
} | C16H23N3O3 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1ccc(N)c([16*])c1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CCCCCC1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCCCC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(N)c([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(N)c([16*])c1', ['6', '16']]] |
CCCc1nnc(NC(=O)c2cc(-c3cc(C)cc(C)c3O)n[nH]2)s1 | {
"ESOL (logS)": -7.339049000000001,
"LogP": 3.4554400000000016,
"Molecular Weight": 357.439,
"QED": 0.6486307526712407
} | C17H19N5O2S | ['[8*]CCC', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', '[16*]c1cc(C)cc(C)c1O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[8*]CCC', '[14*]c1nnc([14*])s1', ['8', '14']], ['[14*]c1cc([14*])[nH]n1', '[16*]c1cc(C)cc(C)c1O', ['14', '16']]] |
Cl.Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ccc(F)c(F)c3)cc21 | {
"ESOL (logS)": -10.020353400000001,
"LogP": 5.342800000000003,
"Molecular Weight": 446.83700000000016,
"QED": 0.432342207602102
} | C22H17ClF2N2O4 | ['Cl', '[14*]c1nc2ccc([16*])cc2n1C', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[6*]C(=O)O', '[3*]O[3*]', '[16*]c1ccc(F)c(F)c1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[14*]c1nc2ccc([16*])cc2n1C', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(F)c(F)c1', ['3', '16']], ['[6*]C(=O)O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1nc2ccc([16*])cc2n1C', ['8', '14']]] |
CC(C)Oc1cccc(Cc2nc(-c3ccc(C#N)cn3)no2)c1 | {
"ESOL (logS)": -7.260388800000001,
"LogP": 3.381280000000002,
"Molecular Weight": 320.352,
"QED": 0.7161698719796611
} | C18H16N4O2 | ['[4*]C(C)C', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[8*]C[8*]', '[14*]c1noc([14*])n1', '[14*]c1ccc(C#N)cn1'] | [['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[8*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[14*]c1noc([14*])n1', '[14*]c1ccc(C#N)cn1', ['14', '14']]] |
Cc1nnc(CNC(=O)C2CN(S(C)(=O)=O)C2)o1 | {
"ESOL (logS)": -3.3366130000000007,
"LogP": -1.1143799999999988,
"Molecular Weight": 274.302,
"QED": 0.7456934026615409
} | C9H14N4O4S | ['[14*]c1nnc(C)o1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CC([15*])C1', '[12*]S(C)(=O)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CC([15*])C1', '[12*]S(C)(=O)=O', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CC([15*])C1', ['6', '15']], ['[4*]C[8*]', '[14*]c1nnc(C)o1', ['8', '14']]] |
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@@H]2OC(=O)C(=C)[C@H]2CC(C)C)C[C@@H](O)[C@H](CCCO)[C@@H]1O | {
"ESOL (logS)": -13.291410000000008,
"LogP": 6.296100000000009,
"Molecular Weight": 540.7850000000005,
"QED": 0.23612261769114026
} | C34H52O5 | ['[7*]=C1C[C@@H](O)[C@H]([15*])[C@H](O)C1=C', '[7*]=CC=[7*]', '[7*]=C1CCC[C@]2(C)[C@@H]([15*])CC[C@@H]12', '[8*]C[C@H]([8*])C', '[13*][C@@H]1OC(=O)C(=C)[C@H]1[15*]', '[8*]CC(C)C', '[8*]CCCO'] | [['[7*]=C1C[C@@H](O)[C@H]([15*])[C@H](O)C1=C', '[7*]=CC=[7*]', ['7', '7']], ['[7*]=CC=[7*]', '[7*]=C1CCC[C@]2(C)[C@@H]([15*])CC[C@@H]12', ['7', '7']], ['[8*]C[C@H]([8*])C', '[13*][C@@H]1OC(=O)C(=C)[C@H]1[15*]', ['8', '13']], ['[8*]C[C@H]([8*])C', '[7*]=C1CCC[C@]2(C)[C@@H]([15*])CC[C@@H]12', ['8', '15']], ['[8*]CC(C)C',... |
CC(C)N(C)c1nc2ccc(NC(=O)CCc3ccc(C(F)(F)F)cc3)cc2[nH]1 | {
"ESOL (logS)": -9.605991200000002,
"LogP": 4.997600000000004,
"Molecular Weight": 404.43600000000004,
"QED": 0.6079914988905869
} | C21H23F3N4O | ['[4*]C(C)C', '[5*]N([5*])C', '[14*]c1nc2ccc([16*])cc2[nH]1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[14*]c1nc2ccc([16*])cc2[nH]1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2[nH]1', ['5', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '1... |
O=C(NC(=S)Nc1ccc(F)cc1)c1cccc(Cl)c1 | {
"ESOL (logS)": -5.24206,
"LogP": 3.605900000000002,
"Molecular Weight": 308.765,
"QED": 0.8328494160692721
} | C14H10ClFN2OS | ['[1*]C([6*])=O', '[5*]NC(=S)N[5*]', '[16*]c1ccc(F)cc1', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]NC(=S)N[5*]', ['1', '5']], ['[5*]NC(=S)N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(Cl)c1', ['6', '16']]] |
CC[C@H]([NH3+])c1ccc(-c2ccc(Br)cc2F)s1 | {
"ESOL (logS)": -6.408543200000001,
"LogP": 4.009700000000002,
"Molecular Weight": 315.231,
"QED": 0.8862344247601843
} | C13H14BrFNS+ | ['[8*][C@@H]([NH3+])CC', '[14*]c1ccc([14*])s1', '[16*]c1ccc(Br)cc1F'] | [['[8*][C@@H]([NH3+])CC', '[14*]c1ccc([14*])s1', ['8', '14']], ['[14*]c1ccc([14*])s1', '[16*]c1ccc(Br)cc1F', ['14', '16']]] |
CC(C)Oc1cccc(CN2CC(C)OCC2C)c1 | {
"ESOL (logS)": -6.177252200000001,
"LogP": 3.083000000000002,
"Molecular Weight": 263.3809999999999,
"QED": 0.832994618594585
} | C16H25NO2 | ['[4*]C(C)C', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N1CC(C)OCC1C'] | [['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CC(C)OCC1C', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
Cc1cccc2c1NC(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@H](CCC(F)(F)F)C(N)=O)N=C2c1ccccc1 | {
"ESOL (logS)": -12.404941000000004,
"LogP": 4.629520000000003,
"Molecular Weight": 556.5070000000003,
"QED": 0.39162997164809893
} | C26H26F6N4O3 | ['[13*][C@H]1N=C(c2ccccc2)c2cccc(C)c2NC1=O', '[5*]N[5*]', '[1*]C(=O)[C@H](CCC(F)(F)F)[C@H](CCC(F)(F)F)C(N)=O'] | [['[1*]C(=O)[C@H](CCC(F)(F)F)[C@H](CCC(F)(F)F)C(N)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[13*][C@H]1N=C(c2ccccc2)c2cccc(C)c2NC1=O', ['5', '13']]] |
O=C(NC(=S)Nc1ccc(Cl)cc1Cl)C1CC1 | {
"ESOL (logS)": -4.8752914,
"LogP": 3.216400000000001,
"Molecular Weight": 289.18700000000007,
"QED": 0.8213537152056886
} | C11H10Cl2N2OS | ['[1*]C([6*])=O', '[5*]NC(=S)N[5*]', '[16*]c1ccc(Cl)cc1Cl', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]NC(=S)N[5*]', ['1', '5']], ['[5*]NC(=S)N[5*]', '[16*]c1ccc(Cl)cc1Cl', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']]] |
Cn1ccc(NC(=O)c2cc3c(nc4sccn43)s2)n1 | {
"ESOL (logS)": -4.3085754000000005,
"LogP": 2.5963000000000003,
"Molecular Weight": 303.372,
"QED": 0.6188485126676161
} | C12H9N5OS2 | ['[14*]c1ccn(C)n1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2c(nc3sccn32)s1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccn(C)n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc2c(nc3sccn32)s1', ['6', '14']]] |
C=CCOC(=O)c1sc(-c2nc[nH]n2)nc1C | {
"ESOL (logS)": -4.8847892,
"LogP": 1.5794199999999996,
"Molecular Weight": 250.28300000000002,
"QED": 0.6578063753450308
} | C10H10N4O2S | ['[4*]CC=C', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1nc(C)c([14*])s1', '[14*]c1nc[nH]n1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC=C', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1nc(C)c([14*])s1', ['6', '14']], ['[14*]c1nc(C)c([14*])s1', '[14*]c1nc[nH]n1', ['14', '14']]] |
CCS(=O)(=O)N(C)c1ccc(C(=O)NCc2ccccn2)cc1 | {
"ESOL (logS)": -7.149585599999999,
"LogP": 1.7975,
"Molecular Weight": 333.413,
"QED": 0.8740318190452208
} | C16H19N3O3S | ['[12*]S(=O)(=O)CC', '[5*]N([5*])C', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)CC', ['5', '12']], ['[5*]N([5*])C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
O=c1ccc2ccc(CNCCNc3ccc(Cl)cc3)cc2o1 | {
"ESOL (logS)": -8.2208568,
"LogP": 3.648100000000002,
"Molecular Weight": 328.79900000000004,
"QED": 0.5355074731092865
} | C18H17ClN2O2 | ['[16*]c1ccc2ccc(=O)oc2c1', '[4*]C[8*]', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc2ccc(=O)oc2c1', ['8', '16']]] |
Nc1cccc(OCCNS(=O)(=O)c2ccc(F)cc2)c1 | {
"ESOL (logS)": -6.920246,
"LogP": 1.7652000000000003,
"Molecular Weight": 310.35,
"QED": 0.6291232739428144
} | C14H15FN2O3S | ['[16*]c1cccc(N)c1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)cc1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(N)c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)cc1', ['5', '12']]] |
Cc1cnc(NC(=O)c2ccccc2)c(Br)c1 | {
"ESOL (logS)": -5.072154200000001,
"LogP": 3.4048200000000017,
"Molecular Weight": 291.148,
"QED": 0.9209783163457699
} | C13H11BrN2O | ['[14*]c1ncc(C)cc1Br', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncc(C)cc1Br', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
Cc1nnc(SCC(=O)NC(C)(C#N)C(C)C)n1N | {
"ESOL (logS)": -4.9782596,
"LogP": 0.44689999999999974,
"Molecular Weight": 282.37300000000005,
"QED": 0.5990110386399362
} | C11H18N6OS | ['[14*]c1nnc(C)n1N', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C(C)(C#N)C(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C#N)C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nnc(C)n1N', ['11', '14']]] |
Cc1cc(Nc2cc(C3CC3)n[nH]2)nc(Nc2cc(F)cc(F)c2)n1 | {
"ESOL (logS)": -7.749668200000001,
"LogP": 4.150920000000002,
"Molecular Weight": 342.353,
"QED": 0.6490611346256155
} | C17H16F2N6 | ['[14*]c1cc(C)nc([14*])n1', '[5*]N[5*]', '[14*]c1cc([14*])[nH]n1', '[15*]C1CC1', '[5*]N[5*]', '[16*]c1cc(F)cc(F)c1'] | [['[5*]N[5*]', '[14*]c1cc(C)nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc([14*])[nH]n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc(C)nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cc(F)cc(F)c1', ['5', '16']], ['[14*]c1cc([14*])[nH]n1', '[15*]C1CC1', ['14', '15']]] |
Cc1cnc2c(-c3ccc(F)c(F)c3)c(-c3ccc(S(N)(=O)=O)cc3)nn2c1C | {
"ESOL (logS)": -6.505125600000001,
"LogP": 3.6057400000000017,
"Molecular Weight": 414.43700000000007,
"QED": 0.5545592734186775
} | C20H16F2N4O2S | ['[14*]c1nn2c(C)c(C)cnc2c1[16*]', '[16*]c1ccc(F)c(F)c1', '[16*]c1ccc(S(N)(=O)=O)cc1'] | [['[14*]c1nn2c(C)c(C)cnc2c1[16*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['14', '16']], ['[14*]c1nn2c(C)c(C)cnc2c1[16*]', '[16*]c1ccc(F)c(F)c1', ['16', '16']]] |
FC(F)(CNc1cccc2oc(Cc3cccc(Cl)c3)nc12)c1ccccn1 | {
"ESOL (logS)": -10.001600600000002,
"LogP": 5.670900000000003,
"Molecular Weight": 399.8280000000001,
"QED": 0.4534780009241815
} | C21H16ClF2N3O | ['[4*]CC([8*])(F)F', '[5*]N[5*]', '[14*]c1nc2c([16*])cccc2o1', '[8*]C[8*]', '[16*]c1cccc(Cl)c1', '[14*]c1ccccn1'] | [['[4*]CC([8*])(F)F', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2c([16*])cccc2o1', ['5', '16']], ['[4*]CC([8*])(F)F', '[14*]c1ccccn1', ['8', '14']], ['[8*]C[8*]', '[14*]c1nc2c([16*])cccc2o1', ['8', '14']], ['[8*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
O=C(Nc1ccncc1)C1CCCN1C(=O)OCC(F)(F)F | {
"ESOL (logS)": -5.0725973999999985,
"LogP": 2.1834,
"Molecular Weight": 317.2669999999999,
"QED": 0.9273695345894611
} | C13H14F3N3O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccncc1', '[5*]N1CCCC1[13*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]CC(F)(F)F'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(F)(F)F', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccncc1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['6', '13']]] |
COc1cc2c(cc1OC)C(=O)/C(=C/c1cccc(Cl)c1)CC2 | {
"ESOL (logS)": -6.779440000000002,
"LogP": 4.569700000000003,
"Molecular Weight": 328.7950000000001,
"QED": 0.774172890845748
} | C19H17ClO3 | ['[3*]OC', '[7*]=C1CCc2cc([16*])c([16*])cc2C1=O', '[3*]OC', '[7*]=Cc1cccc(Cl)c1'] | [['[3*]OC', '[7*]=C1CCc2cc([16*])c([16*])cc2C1=O', ['3', '16']], ['[3*]OC', '[7*]=C1CCc2cc([16*])c([16*])cc2C1=O', ['3', '16']], ['[7*]=C1CCc2cc([16*])c([16*])cc2C1=O', '[7*]=Cc1cccc(Cl)c1', ['7', '7']]] |
O=C(Nc1ncn(Cc2cccc(Cl)c2)n1)c1ccc(F)cc1 | {
"ESOL (logS)": -6.644506000000002,
"LogP": 3.3712000000000018,
"Molecular Weight": 330.75000000000006,
"QED": 0.7975182113324424
} | C16H12ClFN4O | ['[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1cnc([14*])n1', '[8*]C[8*]', '[16*]c1cccc(Cl)c1', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1cnc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']], ['[8*]C[8*]', '[9*]n1cnc([14*])n1', ['8', '9']], ['[8*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
CCC(C(=O)OC)N(C(=O)C1CC1c1cnn(C)c1)c1ccccc1 | {
"ESOL (logS)": -7.6470402,
"LogP": 2.508400000000001,
"Molecular Weight": 341.41100000000006,
"QED": 0.757466101333507
} | C19H23N3O3 | ['[1*]C(=O)C([4*])CC', '[3*]OC', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[15*]C1CC1[15*]', '[16*]c1cnn(C)c1', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])CC', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)C([4*])CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC1[15*]', ['6', '15']], ['[15*]C1CC1[15*]', '[16*]c1cnn(C)c1', ['15', '16']]] |
O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1cccc(S(=O)(=O)N2CCOCC2)c1 | {
"ESOL (logS)": -6.8307684,
"LogP": 0.9725999999999999,
"Molecular Weight": 408.3920000000002,
"QED": 0.4258468422560162
} | C16H16N4O7S | ['[6*]C(=O)N/N=C/c1ccc([N+](=O)[O-])o1', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N1CCOCC1'] | [['[5*]N1CCOCC1', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[6*]C(=O)N/N=C/c1ccc([N+](=O)[O-])o1', '[12*]S(=O)(=O)c1cccc([16*])c1', ['6', '16']]] |
Cc1ccncc1NC(=O)N1CCCC(c2nc(C(C)C)cs2)C1 | {
"ESOL (logS)": -6.626095400000002,
"LogP": 4.381420000000004,
"Molecular Weight": 344.48400000000004,
"QED": 0.8986258705720909
} | C18H24N4OS | ['[16*]c1cnccc1C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', '[14*]c1csc([14*])n1', '[8*]C(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[5*]N[5*]', '[16*]c1cnccc1C', ['5', '16']], ['[8*]C(C)C', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[5*]N1CCCC([15*])C1', ['14', '15']]] |
N[C@H]1CCC[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)ccc(O)c3F)n2)C1 | {
"ESOL (logS)": -7.852465200000002,
"LogP": 4.503700000000003,
"Molecular Weight": 442.44100000000014,
"QED": 0.5522306869042479
} | C23H21F3N4O2 | ['[15*][C@@H]1CCC[C@H](N)C1', '[16*]c1ccncc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc(F)c([14*])n1', '[16*]c1c(F)ccc(O)c1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccncc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc(F)c([14*])n1', ['6', '14']], ['[14*]c1ccc(F)c([14*])n1', '[16*]c1c(F)ccc(O)c1F', ['14', '16']], ['[15*][C@@H]1CCC[C@H](N)C1', '[16*]c1ccncc1[16*]', ['15', '16']]] |
O=C(Cc1cccc(Cl)c1)N1CCN(Cc2cc[nH]n2)CC1 | {
"ESOL (logS)": -5.7411096,
"LogP": 1.95,
"Molecular Weight": 318.808,
"QED": 0.9371944596673454
} | C16H19ClN4O | ['[1*]C(=O)C[8*]', '[16*]c1cccc(Cl)c1', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1cc[nH]n1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc[nH]n1', ['8', '14']], ['[1*]C(=O)C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
Clc1cc(NCc2ccccc2)n2nccc2n1 | {
"ESOL (logS)": -5.2207384,
"LogP": 2.9948000000000006,
"Molecular Weight": 258.71200000000005,
"QED": 0.7346349368395761
} | C13H11ClN4 | ['[14*]c1cc(Cl)nc2ccnn12', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(Cl)nc2ccnn12', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
C#CCNC(=O)C[C@@H]1C[C@@]2(C(=O)OCC)CCCC=C2N(Cc2ccco2)C1=O | {
"ESOL (logS)": -8.596932800000001,
"LogP": 2.3849,
"Molecular Weight": 398.4590000000001,
"QED": 0.5627369142830996
} | C22H26N2O5 | ['[4*]CC#C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[10*]N1C(=O)[C@H]([15*])C[C@@]2([15*])CCCC=C12', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC', '[8*]C[8*]', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]CC#C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1C(=O)[C@H]([15*])C[C@@]2([15*])CCCC=C12', ['6', '15']], ['[8*]C[8*]', '[10*]N1C(=O)[C@H]([15*])C[C@@]2([15*])CCCC=C12', ['8', '1... |
C=CCn1c(SC(C)C(N)=O)nc2ccsc2c1=O | {
"ESOL (logS)": -5.9236488000000005,
"LogP": 1.6098999999999999,
"Molecular Weight": 295.38900000000007,
"QED": 0.516229182310048
} | C12H13N3O2S2 | ['[8*]CC=C', '[9*]n1c([14*])nc2ccsc2c1=O', '[11*]S[11*]', '[4*]C(C)C(N)=O'] | [['[4*]C(C)C(N)=O', '[11*]S[11*]', ['4', '11']], ['[8*]CC=C', '[9*]n1c([14*])nc2ccsc2c1=O', ['8', '9']], ['[11*]S[11*]', '[9*]n1c([14*])nc2ccsc2c1=O', ['11', '14']]] |
CCNC(=O)CCSc1nnnn1-c1ccccc1C | {
"ESOL (logS)": -6.6256386,
"LogP": 1.5890199999999994,
"Molecular Weight": 291.38000000000005,
"QED": 0.8182319463931833
} | C13H17N5OS | ['[4*]CC', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[11*]S[11*]', '[9*]n1nnnc1[14*]', '[16*]c1ccccc1C'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[4*]', '[11*]S[11*]', ['4', '11']], ['[9*]n1nnnc1[14*]', '[16*]c1ccccc1C', ['9', '16']], ['[11*]S[11*]', '[9*]n1nnnc1[14*]', ['11', '14']]] |
O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1cccc([N+](=O)[O-])c1 | {
"ESOL (logS)": -8.244330000000001,
"LogP": 2.9506000000000014,
"Molecular Weight": 403.46000000000004,
"QED": 0.5889759640140019
} | C19H21N3O5S | ['[1*]C(=O)C[8*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCCCC1', '[5*]N[5*]', '[16*]c1cccc([N+](=O)[O-])c1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCCCC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc([N+](=O)[O-])c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['8', '16']]] |
O=C(Nc1ccc(Cl)cc1)N(Cc1ccco1)Cc1ccco1 | {
"ESOL (logS)": -8.325769200000002,
"LogP": 4.760300000000003,
"Molecular Weight": 330.7710000000001,
"QED": 0.7333233467915475
} | C17H15ClN2O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14'... |
COc1cc(OC)cc(C(=O)NCC(=O)Nc2cc(C)on2)c1 | {
"ESOL (logS)": -6.594059,
"LogP": 1.3687199999999995,
"Molecular Weight": 319.31700000000006,
"QED": 0.8333693945747302
} | C15H17N3O5 | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[3*]OC', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1cc(C)on1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1... |
Nc1ccc(C#Cc2ccc3c(=O)c4ccccc4oc3c2)cc1 | {
"ESOL (logS)": -3.981074000000002,
"LogP": 3.928200000000002,
"Molecular Weight": 311.34000000000003,
"QED": 0.3040179128171143
} | C21H13NO2 | ['Nc1ccc(C#Cc2ccc3c(=O)c4ccccc4oc3c2)cc1'] | [] |
CCCCCCCCCCCC[N+]1(C)CCCC1 | {
"ESOL (logS)": -12.800839400000003,
"LogP": 5.147700000000005,
"Molecular Weight": 254.4819999999999,
"QED": 0.3532950730879497
} | C17H36N+ | ['[4*]CCCCCCCCCCCC', '[5*][N+]1(C)CCCC1'] | [['[4*]CCCCCCCCCCCC', '[5*][N+]1(C)CCCC1', ['4', '5']]] |
O=c1[nH]nc(-c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c2ccccc12 | {
"ESOL (logS)": -5.7014312,
"LogP": 3.0985000000000014,
"Molecular Weight": 336.35099999999994,
"QED": 0.5859165398669923
} | C18H16N4O3 | ['[14*]c1n[nH]c(=O)c2ccccc12', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', '[5*]N1CCCC1'] | [['[5*]N1CCCC1', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', ['5', '16']], ['[14*]c1n[nH]c(=O)c2ccccc12', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', ['14', '16']]] |
COCCNC(=O)NC(c1ccc(Cl)cc1)c1ccsc1 | {
"ESOL (logS)": -8.1289596,
"LogP": 3.4365000000000014,
"Molecular Weight": 324.833,
"QED": 0.7997183175328748
} | C15H17ClN2O2S | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C([8*])[8*]', '[16*]c1ccc(Cl)cc1', '[16*]c1ccsc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]c1ccsc1', ['8', '16']]] |
Cc1ccc(-c2nc(CC(=O)OCCN3CCCC3=O)cs2)cc1 | {
"ESOL (logS)": -7.8662738,
"LogP": 2.826620000000001,
"Molecular Weight": 344.436,
"QED": 0.7562383639579349
} | C18H20N2O3S | ['[16*]c1ccc(C)cc1', '[14*]c1csc([14*])n1', '[1*]C(=O)C[8*]', '[3*]O[3*]', '[4*]CC[8*]', '[10*]N1CCCC1=O'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[4*]CC[8*]', '[10*]N1CCCC1=O', ['8', '10']], ['[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccc(C)cc1', ['14', '16']]] |
O=C(c1nsc2cc(Nc3n[nH]c4cccnc34)ccc12)N1CCC(F)(F)C1 | {
"ESOL (logS)": -6.403778800000003,
"LogP": 3.7924000000000024,
"Molecular Weight": 400.4140000000002,
"QED": 0.5463970653091491
} | C18H14F2N6OS | ['[1*]C([6*])=O', '[14*]c1nsc2cc([16*])ccc12', '[5*]N[5*]', '[14*]c1n[nH]c2cccnc12', '[5*]N1CCC(F)(F)C1'] | [['[1*]C([6*])=O', '[5*]N1CCC(F)(F)C1', ['1', '5']], ['[5*]N[5*]', '[14*]c1n[nH]c2cccnc12', ['5', '14']], ['[5*]N[5*]', '[14*]c1nsc2cc([16*])ccc12', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nsc2cc([16*])ccc12', ['6', '14']]] |
CCn1cc(C(=O)NCCc2cc3ccccc3[nH]2)cn1 | {
"ESOL (logS)": -6.4453354,
"LogP": 2.3568,
"Molecular Weight": 282.34700000000004,
"QED": 0.754291460894823
} | C16H18N4O | ['[8*]CC', '[9*]n1cc([16*])cn1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1cc2ccccc2[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cc([16*])cn1', ['6', '16']], ['[8*]CC', '[9*]n1cc([16*])cn1', ['8', '9']], ['[4*]CC[8*]', '[14*]c1cc2ccccc2[nH]1', ['8', '14']]] |
CN(C)C(=O)CCCCc1ccc(C(=O)Nc2sc(-c3ccncc3)nc2C(N)=O)cc1 | {
"ESOL (logS)": -10.886721400000003,
"LogP": 3.3573000000000004,
"Molecular Weight": 451.5520000000002,
"QED": 0.48374884924781214
} | C23H25N5O3S | ['[5*]N(C)C', '[1*]C(=O)CCCC[8*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc([14*])c([14*])s1', '[16*]c1ccncc1', '[6*]C(N)=O'] | [['[1*]C(=O)CCCC[8*]', '[5*]N(C)C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c([14*])s1', ['5', '14']], ['[6*]C(N)=O', '[14*]c1nc([14*])c([14*])s1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C(=O)CCCC[8*]', '[16*]c1ccc([16*])cc1', ['8', '1... |
CCOC(=O)c1c(S(=O)(=O)N(C)C)n[nH]c1N | {
"ESOL (logS)": -3.5321112000000006,
"LogP": -0.5810999999999991,
"Molecular Weight": 262.291,
"QED": 0.7005837523102737
} | C8H14N4O4S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1n[nH]c(N)c1[16*]', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N(C)C', '[12*]S(=O)(=O)c1n[nH]c(N)c1[16*]', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1n[nH]c(N)c1[16*]', ['6', '16']]] |
COc1ccc(/C=N/N2C=Nc3c([nH]c4ccccc34)C2)cc1COc1ccccn1 | {
"ESOL (logS)": -9.304883000000004,
"LogP": 4.660000000000004,
"Molecular Weight": 411.46500000000026,
"QED": 0.46840034567009886
} | C24H21N5O2 | ['[3*]OC', '[16*]c1ccc(/C=N/N2C=Nc3c([nH]c4ccccc34)C2)cc1[16*]', '[4*]C[8*]', '[3*]O[3*]', '[14*]c1ccccn1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccccn1', ['3', '14']], ['[3*]OC', '[16*]c1ccc(/C=N/N2C=Nc3c([nH]c4ccccc34)C2)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[16*]c1ccc(/C=N/N2C=Nc3c([nH]c4ccccc34)C2)cc1[16*]', ['8', '16']]] |
N#Cc1ccc(C(=O)OCCCC2CCCO2)cc1 | {
"ESOL (logS)": -6.5684874,
"LogP": 2.6742800000000013,
"Molecular Weight": 259.3049999999999,
"QED": 0.6022266329090076
} | C15H17NO3 | ['[16*]c1ccc(C#N)cc1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CCC[8*]', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCC[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccc(C#N)cc1', ['6', '16']], ['[4*]CCC[8*]', '[13*]C1CCCO1', ['8', '13']]] |
COC(=O)c1cc2n(n1)CCCN(C(=O)c1c(C)cc(C)[nH]c1=O)C2 | {
"ESOL (logS)": -3.6362924000000008,
"LogP": 1.02094,
"Molecular Weight": 344.3710000000001,
"QED": 0.8205438483336462
} | C17H20N4O4 | ['[3*]OC', '[1*]C([6*])=O', '[5*]N1CCCn2nc([14*])cc2C1', '[1*]C([6*])=O', '[16*]c1c(C)cc(C)[nH]c1=O'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N1CCCn2nc([14*])cc2C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCn2nc([14*])cc2C1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1c(C)cc(C)[nH]c1=O', ['6', '16']]] |
COc1ccccc1Nc1ncnc(N2CCCCCC2)c1N | {
"ESOL (logS)": -6.2256930000000015,
"LogP": 3.1914000000000007,
"Molecular Weight": 313.4050000000001,
"QED": 0.9025220617010319
} | C17H23N5O | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[14*]c1ncnc([14*])c1N', '[5*]N1CCCCCC1'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncnc([14*])c1N', ['5', '14']], ['[5*]N1CCCCCC1', '[14*]c1ncnc([14*])c1N', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']]] |
COC(=O)Cn1cc(NC(=O)c2ccno2)cn1 | {
"ESOL (logS)": -4.0100587999999995,
"LogP": 0.29640000000000005,
"Molecular Weight": 250.21400000000003,
"QED": 0.7830635123375075
} | C10H10N4O4 | ['[3*]OC', '[1*]C(=O)C[8*]', '[9*]n1cc([16*])cn1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccno1'] | [['[1*]C(=O)C[8*]', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccno1', ['6', '14']], ['[1*]C(=O)C[8*]', '[9*]n1cc([16*])cn1', ['8', '9']]] |
CC(CN1CCN(c2ncccn2)CC1)NC(=O)c1cc(-c2ccc(F)cc2)cc(-c2ccc(F)cc2)c1 | {
"ESOL (logS)": -10.976729400000004,
"LogP": 5.0293000000000045,
"Molecular Weight": 513.5920000000002,
"QED": 0.3757472150969304
} | C30H29F2N5O | ['[4*]CC([4*])C', '[5*]N1CCN([5*])CC1', '[14*]c1ncccn1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc([16*])cc([16*])c1', '[16*]c1ccc(F)cc1', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncccn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cc([16*])cc([16*])c1', ['6', '16']], ['[16*]c1cc([16*])cc([16*])c1', '[16*]c1ccc(F)cc1', ['16', '1... |
Nc1c(NCc2ccc(F)cc2)ncnc1Nc1ccc(F)cc1 | {
"ESOL (logS)": -7.367896600000002,
"LogP": 3.692700000000002,
"Molecular Weight": 327.338,
"QED": 0.6661412008556453
} | C17H15F2N5 | ['[14*]c1ncnc([14*])c1N', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc([14*])c1N', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncnc([14*])c1N', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
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