smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CN(C)C(=O)CNc1ccccc1SC(F)F | {
"ESOL (logS)": -6.465797800000001,
"LogP": 2.5014000000000003,
"Molecular Weight": 260.309,
"QED": 0.8255567339523564
} | C11H14F2N2OS | ['[5*]N(C)C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[11*]SC(F)F'] | [['[1*]C(=O)C[4*]', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[11*]SC(F)F', '[16*]c1ccccc1[16*]', ['11', '16']]] |
Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc(Cl)cc3Cl)cc12 | {
"ESOL (logS)": -13.569072000000004,
"LogP": 8.469440000000002,
"Molecular Weight": 571.5040000000002,
"QED": 0.2059049750135907
} | C33H28Cl2N2O3 | ['[9*]n1c(C)c(C)c2cc([16*])ccc21', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1[16*]', '[6*]C(=O)O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@H]([8*])C', '[16*]c1ccc(Cl)cc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[6*]C(=O)O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[1*]C([6*])=O', '[9*]n1c(C)c(C)c2cc([16*])ccc21', ['6', '16']], ['[8*]C[8*]', '[9*]n1c(C)c(C)c2cc([16*])ccc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]... |
COc1cccc(NC(=O)c2cc3ccc(OC)cc3oc2=O)c1 | {
"ESOL (logS)": -6.350359000000002,
"LogP": 3.0625000000000018,
"Molecular Weight": 325.32000000000005,
"QED": 0.7459814798832729
} | C18H15NO5 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2cc([16*])c(=O)oc2c1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc2cc([16*])c(=O)oc2c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2cc([16*])c(=O)oc2c1', ['6', '16']]] |
COc1ccc(-c2nn(-c3ccccc3)cc2-c2ccccc2-c2nnc(N)o2)cc1 | {
"ESOL (logS)": -8.604256800000003,
"LogP": 4.847100000000004,
"Molecular Weight": 409.4490000000002,
"QED": 0.4462088042704797
} | C24H19N5O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[9*]n1cc([16*])c([14*])n1', '[16*]c1ccccc1', '[16*]c1ccccc1[16*]', '[14*]c1nnc(N)o1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[9*]n1cc([16*])c([14*])n1', '[16*]c1ccccc1', ['9', '16']], ['[9*]n1cc([16*])c([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[14*]c1nnc(N)o1', '[16*]c1ccccc1[16*]', ['14', '16']], ['[9*]n1cc([16*])c([14*])n1', '[16*]c1ccccc1[16*]', ['16', '16']]] |
CC(C)S(=O)(=O)Nc1ccc(-c2ccc(C#N)n2C)cc1 | {
"ESOL (logS)": -6.060743800000001,
"LogP": 2.7138800000000005,
"Molecular Weight": 303.38700000000006,
"QED": 0.9432805314711268
} | C15H17N3O2S | ['[12*]S(=O)(=O)C(C)C', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[14*]c1ccc(C#N)n1C'] | [['[5*]N[5*]', '[12*]S(=O)(=O)C(C)C', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[14*]c1ccc(C#N)n1C', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CCOc1ccc(CN(C)C)cc1NC(=O)[C@H](NC(=O)N1CCN(c2ccc(F)cc2C)C(=O)C1)[C@@H](C)c1c[nH]c2ccccc12 | {
"ESOL (logS)": -13.914543400000005,
"LogP": 5.244920000000005,
"Molecular Weight": 628.7490000000003,
"QED": 0.2225195946727643
} | C35H41FN6O4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[5*]N(C)C', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])[C@H]([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCN([10*])C(=O)C1', '[16*]c1ccc(F)cc1C', '[16*]c1c[nH]c2ccccc12'] | [['[1*]C(=O)[C@H]([4*])[C@H]([8*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([10*])C(=O)C1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N(C)C', ['4', '5']], ['[1*]C(=O)[C@H]([... |
CCCC1CCC(NC(=O)NCc2cccc(C(N)=O)c2)CC1 | {
"ESOL (logS)": -7.772552600000001,
"LogP": 2.943600000000001,
"Molecular Weight": 317.4330000000001,
"QED": 0.7533917717380401
} | C18H27N3O2 | ['[8*]CCC', '[15*]C1CCC([15*])CC1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[6*]C(N)=O'] | [['[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']], ['[5*]N[5*]', '[15*]C1CCC([15*])CC1', ['5', '15']], ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]CCC', '[15*]C1CCC([15*])CC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1'... |
Cc1ccc2c(c1)-c1nc(-c3ccc(Cl)cc3)cc(-c3coc4ccccc4c3=O)c1CO2 | {
"ESOL (logS)": -8.295064400000003,
"LogP": 7.043220000000004,
"Molecular Weight": 451.9090000000003,
"QED": 0.28849340590829803
} | C28H18ClNO3 | ['[14*]c1cc([16*])c2c(n1)-c1cc(C)ccc1OC2', '[16*]c1ccc(Cl)cc1', '[16*]c1coc2ccccc2c1=O'] | [['[14*]c1cc([16*])c2c(n1)-c1cc(C)ccc1OC2', '[16*]c1ccc(Cl)cc1', ['14', '16']], ['[14*]c1cc([16*])c2c(n1)-c1cc(C)ccc1OC2', '[16*]c1coc2ccccc2c1=O', ['16', '16']]] |
CC(C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc3c(c2)OC(F)(F)O3)n1)C1CCCCC1 | {
"ESOL (logS)": -9.614361600000002,
"LogP": 3.2702000000000018,
"Molecular Weight": 504.53800000000035,
"QED": 0.6160506992173799
} | C24H30F2N6O4 | ['[1*]C(=O)C([4*])C', '[5*]N[5*]', '[15*]C1CCCC1', '[5*]N([5*])[5*]', '[1*]C(=O)C[8*]', '[9*]n1nnc([14*])n1', '[16*]c1ccc2c(c1)OC(F)(F)O2', '[15*]C1CCCCC1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[5*]N([5*])[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C(=O)C[8*]', '[9*]n1nnc([14*])n1', ['8', '9']], ['[9*]n1nnc([14*]... |
CC[C@H](C)[C@H](N)C(=O)O.C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cccc(F)c1)C(=O)O | {
"ESOL (logS)": -9.425750000000004,
"LogP": 0.23390000000000394,
"Molecular Weight": 456.51500000000027,
"QED": 0.2888083034867499
} | C21H33FN4O6 | ['CC[C@H](C)[C@H](N)C(=O)O', '[4*][C@@H](C)C(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)C[8*]', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H](N)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](C)C(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H](N)C[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
O=c1[nH]c2cccnc2n1-c1ccc(C(F)(F)F)cc1 | {
"ESOL (logS)": -3.7687082,
"LogP": 2.7326000000000006,
"Molecular Weight": 279.22099999999995,
"QED": 0.7442718165182074
} | C13H8F3N3O | ['[9*]n1c(=O)[nH]c2cccnc21', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1c(=O)[nH]c2cccnc21', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
Cc1ccc(S(=O)(=O)N2CCC(NC(=O)c3ccoc3)CC2)cc1 | {
"ESOL (logS)": -5.998034400000001,
"LogP": 2.17112,
"Molecular Weight": 348.4240000000001,
"QED": 0.9182562158593479
} | C17H20N2O4S | ['[12*]S(=O)(=O)c1ccc(C)cc1', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccoc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccoc1', ['6', '16']]] |
COc1ccc(F)cc1C(=O)CN1CCOC(C)C1 | {
"ESOL (logS)": -5.288011,
"LogP": 1.7377,
"Molecular Weight": 267.29999999999995,
"QED": 0.7789089811196401
} | C14H18FNO3 | ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', '[4*]CC([6*])=O', '[5*]N1CCOC(C)C1'] | [['[3*]OC', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[4*]CC([6*])=O', '[5*]N1CCOC(C)C1', ['4', '5']], ['[4*]CC([6*])=O', '[16*]c1ccc(F)cc1[16*]', ['6', '16']]] |
CC(Oc1ccccc1)C(=O)OC1CC2CCC(C1)N2C | {
"ESOL (logS)": -5.9821740000000005,
"LogP": 2.622300000000001,
"Molecular Weight": 289.375,
"QED": 0.7987764065685519
} | C17H23NO3 | ['[1*]C(=O)C([4*])C', '[3*]O[3*]', '[16*]c1ccccc1', '[3*]O[3*]', '[15*]C1CC2CCC(C1)N2C'] | [['[1*]C(=O)C([4*])C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[15*]C1CC2CCC(C1)N2C', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']]] |
O=C(O[C@H]1C[C@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1CO)c1ccc(Cl)cc1 | {
"ESOL (logS)": -5.1171664,
"LogP": 0.8345000000000002,
"Molecular Weight": 384.74700000000007,
"QED": 0.7554945004990713
} | C16H14ClFN2O6 | ['[1*]C([6*])=O', '[3*]O[3*]', '[13*][C@H]1C[C@H]([15*])[C@@H]([13*])O1', '[9*]n1cc(F)c(=O)[nH]c1=O', '[8*]CO', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[13*][C@H]1C[C@H]([15*])[C@@H]([13*])O1', ['3', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1', ['6', '16']], ['[8*]CO', '[13*][C@H]1C[C@H]([15*])[C@@H]([13*])O1', ['8', '13']], ['[9*]n1cc(F)c(=O)[nH]c1=O', '[13*][C@H]1C[C@H]([15*])[C@@H]([13*])O1', ['9', '13']... |
O=C(O)[C@H]1CC[C@H](CNc2nc(-c3ccccc3)cc(-c3ccc([N+](=O)[O-])cc3)n2)CC1 | {
"ESOL (logS)": -10.337047000000004,
"LogP": 5.021700000000004,
"Molecular Weight": 432.48000000000025,
"QED": 0.3972837574747073
} | C24H24N4O4 | ['[6*]C(=O)O', '[15*][C@H]1CC[C@H]([15*])CC1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1cc([14*])nc([14*])n1', '[16*]c1ccccc1', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])nc([14*])n1', ['5', '14']], ['[6*]C(=O)O', '[15*][C@H]1CC[C@H]([15*])CC1', ['6', '15']], ['[4*]C[8*]', '[15*][C@H]1CC[C@H]([15*])CC1', ['8', '15']], ['[14*]c1cc([14*])nc([14*])n1', '[16*]c1ccccc1', ['14', '16']], ['[14*]c1cc([14*])nc([14*])n1', '[1... |
CN(CC1COc2ccccc2O1)C(=O)c1ccncc1 | {
"ESOL (logS)": -4.814721,
"LogP": 1.9936,
"Molecular Weight": 284.315,
"QED": 0.8646944434962149
} | C16H16N2O3 | ['[5*]N([5*])C', '[4*]C[8*]', '[13*]C1COc2ccccc2O1', '[1*]C([6*])=O', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccncc1', ['6', '16']], ['[4*]C[8*]', '[13*]C1COc2ccccc2O1', ['8', '13']]] |
Cc1cccc(Nc2ncc(C(N)=O)c(Nc3cccc(C)c3)n2)c1 | {
"ESOL (logS)": -7.397159200000001,
"LogP": 3.679540000000001,
"Molecular Weight": 333.3950000000001,
"QED": 0.6621202846320757
} | C19H19N5O | ['[16*]c1cccc(C)c1', '[5*]N[5*]', '[14*]c1ncc([16*])c([14*])n1', '[6*]C(N)=O', '[5*]N[5*]', '[16*]c1cccc(C)c1'] | [['[5*]N[5*]', '[14*]c1ncc([16*])c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncc([16*])c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']], ['[6*]C(N)=O', '[14*]c1ncc([16*])c([14*])n1', ['6', '16']]] |
CC(C)Sc1ccccc1NC(=O)c1cnc(C2CCCO2)s1 | {
"ESOL (logS)": -8.295518600000003,
"LogP": 4.747400000000003,
"Molecular Weight": 348.49300000000017,
"QED": 0.7925021455896328
} | C17H20N2O2S2 | ['[4*]C(C)C', '[11*]S[11*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnc([14*])s1', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cnc([14*])s1', ['6', '14']], ['[11*]S[11*]', '[16*]c1ccccc1[16*]', ['11', '16']], ['[13*]C1CCCO1', '[14*]c1cnc([14*])s1', ['13', '14']]] |
Cc1ccc(C2=NN(CC(=O)NCCN(C)C)C(=O)CC2)cc1 | {
"ESOL (logS)": -6.5412826,
"LogP": 0.9993199999999998,
"Molecular Weight": 316.4050000000001,
"QED": 0.851354240869491
} | C17H24N4O2 | ['[10*]N1N=C(c2ccc(C)cc2)CCC1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[1*]C(=O)C[8*]', '[10*]N1N=C(c2ccc(C)cc2)CCC1=O', ['8', '10']]] |
Nc1ccc(Nc2ccccc2OCC2CCCO2)c(N)c1 | {
"ESOL (logS)": -6.854130800000001,
"LogP": 3.152400000000001,
"Molecular Weight": 299.374,
"QED": 0.7387485795468688
} | C17H21N3O2 | ['[16*]c1ccc(N)cc1N', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(N)cc1N', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']]] |
Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(OCc3ccccn3)nc1)CC2 | {
"ESOL (logS)": -8.261941400000005,
"LogP": 4.977420000000004,
"Molecular Weight": 428.4140000000002,
"QED": 0.6367363239634095
} | C22H19F3N4O2 | ['[5*]N1CCc2cc(C)c([16*])cc21', '[8*]C(F)(F)F', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[1*]C([1*])=O', '[5*]N1CCc2cc(C)c([16*])cc21', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']], ['[8*]C(F)(F)F', '[5*]N1... |
Cc1c(C)n(Cc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)C)c3)cc12 | {
"ESOL (logS)": -13.516750400000005,
"LogP": 7.235240000000006,
"Molecular Weight": 579.7660000000002,
"QED": 0.20296806727406844
} | C35H37N3O3S | ['[9*]n1c(C)c(C)c2cc([16*])ccc21', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1S(N)(=O)=O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@H]([8*])C', '[16*]c1cccc([16*])c1', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1c(C)c(C)c2cc([16*])ccc21', ['6', '16']], ['[8*]C[8*]', '[9*]n1c(C)c(C)c2cc([16*])ccc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*][C@H]([8*])C', '[16*]c1cccc([16*])c1', ['8'... |
CCC(NNC(N)=S)c1ccc(C)cc1 | {
"ESOL (logS)": -4.978608599999999,
"LogP": 1.78392,
"Molecular Weight": 223.345,
"QED": 0.5378293138881454
} | C11H17N3S | ['[8*]C(CC)NNC(N)=S', '[16*]c1ccc(C)cc1'] | [['[8*]C(CC)NNC(N)=S', '[16*]c1ccc(C)cc1', ['8', '16']]] |
Cc1ccccc1OCC(=O)NCCNC(=O)C1CC1 | {
"ESOL (logS)": -7.0435018,
"LogP": 1.0162199999999997,
"Molecular Weight": 276.33600000000007,
"QED": 0.7305619226481083
} | C15H20N2O3 | ['[16*]c1ccccc1C', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1C', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']]] |
C#Cc1cccc(NC(=O)COc2cc(C)ccc2C)c1 | {
"ESOL (logS)": -6.414313000000002,
"LogP": 3.302240000000002,
"Molecular Weight": 279.339,
"QED": 0.8720286404869801
} | C18H17NO2 | ['[16*]c1cccc(C#C)c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1cc(C)ccc1C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(C)ccc1C', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc(C#C)c1', ['5', '16']]] |
Cc1cccc(NC(=O)NCC(O)c2ccc(F)cc2)c1 | {
"ESOL (logS)": -6.140805,
"LogP": 2.9892200000000013,
"Molecular Weight": 288.322,
"QED": 0.8096349215672027
} | C16H17FN2O2 | ['[16*]c1cccc(C)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC([8*])O', '[16*]c1ccc(F)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']], ['[4*]CC([8*])O', '[16*]c1ccc(F)cc1', ['8', '16']]] |
Cl.Oc1ccccc1CN1CCCCC1 | {
"ESOL (logS)": -4.297893999999999,
"LogP": 2.7999,
"Molecular Weight": 227.7349999999999,
"QED": 0.8401234546529698
} | C12H18ClNO | ['Cl', '[16*]c1ccccc1O', '[4*]C[8*]', '[5*]N1CCCCC1'] | [['[4*]C[8*]', '[5*]N1CCCCC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1O', ['8', '16']]] |
CCN(CCO)C(=O)c1ccc(OC)c(OC(F)F)c1 | {
"ESOL (logS)": -7.586653599999999,
"LogP": 1.751,
"Molecular Weight": 289.27799999999996,
"QED": 0.8305474509674304
} | C13H17F2NO4 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CCO', '[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC(F)F'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC(F)F', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']]] |
CC(C)CN(CC(C)C)S(=O)(=O)N1CC(C)OC(C)C1 | {
"ESOL (logS)": -7.2133984,
"LogP": 1.9544000000000001,
"Molecular Weight": 306.47200000000004,
"QED": 0.7534998425793131
} | C14H30N2O3S | ['[4*]CC(C)C', '[5*]N([5*])S(=O)(=O)N1CC(C)OC(C)C1', '[4*]CC(C)C'] | [['[4*]CC(C)C', '[5*]N([5*])S(=O)(=O)N1CC(C)OC(C)C1', ['4', '5']], ['[4*]CC(C)C', '[5*]N([5*])S(=O)(=O)N1CC(C)OC(C)C1', ['4', '5']]] |
CC(=O)O[C@H]1C[C@@H](O)[C@@]2(C)C[C@@]3(O)OC(=O)C(C)=C3C[C@@H]2[C@H]1C | {
"ESOL (logS)": -2.8802225999999997,
"LogP": 1.297,
"Molecular Weight": 324.37300000000005,
"QED": 0.7062677934447863
} | C17H24O6 | ['[1*]C(C)=O', '[3*]O[3*]', '[15*][C@H]1C[C@@H](O)[C@@]2(C)C[C@@]3(O)OC(=O)C(C)=C3C[C@@H]2[C@H]1C'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@H]1C[C@@H](O)[C@@]2(C)C[C@@]3(O)OC(=O)C(C)=C3C[C@@H]2[C@H]1C', ['3', '15']]] |
CNC(=O)c1ccc(NC(=O)N2CCCC3CCCC32)cc1Cl | {
"ESOL (logS)": -5.340657,
"LogP": 3.496000000000002,
"Molecular Weight": 335.83500000000004,
"QED": 0.8685855755520484
} | C17H22ClN3O2 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1ccc([16*])c(Cl)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCC2CCCC21'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC2CCCC21', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(Cl)c1', ['6', '16']]] |
COC(=O)[C@H](CCSC)NC(=O)c1cc2c3ccccc3nc-2c[nH]1 | {
"ESOL (logS)": -7.730183,
"LogP": 2.6921999999999997,
"Molecular Weight": 357.43500000000006,
"QED": 0.6628066990683362
} | C18H19N3O3S | ['[3*]OC', '[1*]C(=O)[C@@H]([4*])CC[4*]', '[11*]SC', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2c3ccccc3nc-2c[nH]1'] | [['[1*]C(=O)[C@@H]([4*])CC[4*]', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])CC[4*]', '[11*]SC', ['4', '11']], ['[1*]C([6*])=O', '[14*]c1cc2c3ccccc3nc-2c[nH]1', ['6', '14']]] |
Cc1ccc(NC(=O)c2cnc(-c3ccccn3)nc2N)nc1 | {
"ESOL (logS)": -4.7394473999999995,
"LogP": 2.0765199999999995,
"Molecular Weight": 306.32900000000006,
"QED": 0.766877706752292
} | C16H14N6O | ['[14*]c1ccc(C)cn1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ncc([16*])c(N)n1', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc(C)cn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])c(N)n1', ['6', '16']], ['[14*]c1ncc([16*])c(N)n1', '[14*]c1ccccn1', ['14', '14']]] |
Cc1noc(C)c1S(=O)(=O)NCCc1nnc2ccccn12 | {
"ESOL (logS)": -5.5431826,
"LogP": 0.8551399999999993,
"Molecular Weight": 321.36199999999997,
"QED": 0.7473290967589394
} | C13H15N5O3S | ['[12*]S(=O)(=O)c1c(C)noc1C', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1nnc2ccccn12'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1c(C)noc1C', ['5', '12']], ['[4*]CC[8*]', '[14*]c1nnc2ccccn12', ['8', '14']]] |
Cc1cnc(N/N=C2\C(=O)Oc3ccccc3C2=O)s1 | {
"ESOL (logS)": -3.8466915999999998,
"LogP": 2.02132,
"Molecular Weight": 287.3,
"QED": 0.5189952141629735
} | C13H9N3O3S | ['Cc1cnc(N/N=C2\\C(=O)Oc3ccccc3C2=O)s1'] | [] |
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC(C)C(=O)O | {
"ESOL (logS)": -16.455291400000004,
"LogP": 5.497400000000004,
"Molecular Weight": 373.5370000000001,
"QED": 0.29422978355530405
} | C23H35NO3 | ['[7*]=CCC', '[7*]=CCC=[7*]', '[7*]=CCC=[7*]', '[7*]=CCC=[7*]', '[7*]=CCC=[7*]', '[1*]C(=O)CCCC=[7*]', '[5*]N[5*]', '[4*]C(C)C(=O)O'] | [['[1*]C(=O)CCCC=[7*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C(=O)O', '[5*]N[5*]', ['4', '5']], ['[7*]=CCC', '[7*]=CCC=[7*]', ['7', '7']], ['[7*]=CCC=[7*]', '[7*]=CCC=[7*]', ['7', '7']], ['[7*]=CCC=[7*]', '[7*]=CCC=[7*]', ['7', '7']], ['[7*]=CCC=[7*]', '[7*]=CCC=[7*]', ['7', '7']], ['[7*]=CCC=[7*]', '[1*]C(=O)CCCC=[7*]'... |
CC1=C(C(=O)OC(C)C)[C@H](c2ccc3c(c2)OCO3)NC(=O)N1C | {
"ESOL (logS)": -5.196917200000001,
"LogP": 2.3370000000000006,
"Molecular Weight": 332.35600000000005,
"QED": 0.8598335653877838
} | C17H20N2O5 | ['[1*]C(=O)C1=C(C)N(C)C(=O)N[C@H]1[13*]', '[3*]O[3*]', '[4*]C(C)C', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C(=O)C1=C(C)N(C)C(=O)N[C@H]1[13*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[1*]C(=O)C1=C(C)N(C)C(=O)N[C@H]1[13*]', '[16*]c1ccc2c(c1)OCO2', ['13', '16']]] |
CC1COCC(C)N1C(=O)Cc1ccc(OCC(F)(F)F)cc1 | {
"ESOL (logS)": -6.4240508,
"LogP": 2.806000000000001,
"Molecular Weight": 331.33399999999995,
"QED": 0.8515497696152243
} | C16H20F3NO3 | ['[5*]N1C(C)COCC1C', '[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC(F)(F)F'] | [['[1*]C(=O)C[8*]', '[5*]N1C(C)COCC1C', ['1', '5']], ['[3*]O[3*]', '[4*]CC(F)(F)F', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCN1CCO[C@@H](Cn2nc(C)c(C=O)c2C)C1 | {
"ESOL (logS)": -4.6791241999999995,
"LogP": 1.0331399999999997,
"Molecular Weight": 251.32999999999996,
"QED": 0.7500051153705005
} | C13H21N3O2 | ['[4*]CC', '[5*]N1CCO[C@@H]([13*])C1', '[8*]C[8*]', '[9*]n1nc(C)c(C=O)c1C'] | [['[4*]CC', '[5*]N1CCO[C@@H]([13*])C1', ['4', '5']], ['[8*]C[8*]', '[9*]n1nc(C)c(C=O)c1C', ['8', '9']], ['[8*]C[8*]', '[5*]N1CCO[C@@H]([13*])C1', ['8', '13']]] |
CC(C)N1CC(C(=O)NCCc2ccc(Cl)cc2)CC1=O | {
"ESOL (logS)": -6.6776438,
"LogP": 2.2556000000000003,
"Molecular Weight": 308.8090000000001,
"QED": 0.9068137278417278
} | C16H21ClN2O2 | ['[8*]C(C)C', '[10*]N1CC([15*])CC1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[8*]C(C)C', '[10*]N1CC([15*])CC1=O', ['8', '10']], ['[4*]CC[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
O=C(Cn1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2Cl)n1)NCc1ccccc1F | {
"ESOL (logS)": -11.409258000000003,
"LogP": 6.681200000000004,
"Molecular Weight": 524.2100000000002,
"QED": 0.3063231934160387
} | C23H15Cl4FN4O | ['[1*]C(=O)C[8*]', '[9*]n1nc([14*])c([14*])n1', '[16*]c1ccc(Cl)cc1Cl', '[16*]c1ccc(Cl)cc1Cl', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1F'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1nc([14*])c([14*])n1', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']], ['[9*]n1nc([14*])c([14*])n1', '[16*]c1ccc(Cl)cc1Cl', ['14', '16']], ['[9*]n1nc([14*])c([14*])n1', '[16*]c1ccc(Cl)cc1Cl', ['14',... |
CC(=O)OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](Cn4cc(CN5CCN(CCNC(=O)[C@@]6(C)CC[C@]7(C)CC[C@]8(C)C(=CC(=O)[C@@H]9[C@@]%10(C)CC[C@H](O)C(C)(C)[C@@H]%10CC[C@]98C)[C@@H]7C6)CC5)nn4)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@@H]8[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]... | {
"ESOL (logS)": -12.477682599999985,
"LogP": -8.785000000000036,
"Molecular Weight": 1821.9730000000013,
"QED": 0.07252790199451664
} | C83H132N6O38 | ['[1*]C(C)=O', '[3*]O[3*]', '[4*]C[8*]', '[13*][C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]8[13*])O[C@@H]7[13*])O[C@@H]6[13*])O[C@@H]5... | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*][C@@]1(C)CC[C@]2(C)CC[C@]3(C)C... |
CN(Cc1ccc(C#N)cc1)C(=O)NCc1cc(=O)[nH]c2ccccc12 | {
"ESOL (logS)": -6.3446874,
"LogP": 2.7413800000000004,
"Molecular Weight": 346.39000000000004,
"QED": 0.7610959995582894
} | C20H18N4O2 | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc(C#N)cc1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cc(=O)[nH]c2ccccc12'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(C#N)cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1cc(=O)[nH]c2ccccc12', ['8', '16']]] |
CN[C@@H]1CC[C@@H](c2ccc(F)c(OC)c2)c2ccccc21 | {
"ESOL (logS)": -6.164159400000001,
"LogP": 4.020500000000003,
"Molecular Weight": 285.36199999999997,
"QED": 0.9193354637532856
} | C18H20FNO | ['[16*]c1cc([C@@H]2CC[C@@H](NC)c3ccccc32)ccc1F', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([C@@H]2CC[C@@H](NC)c3ccccc32)ccc1F', ['3', '16']]] |
CCCCNC(=O)COc1cc(C)nc(-n2nc(C)cc2C)n1 | {
"ESOL (logS)": -7.7119124,
"LogP": 1.88266,
"Molecular Weight": 317.39300000000003,
"QED": 0.7885522914431837
} | C16H23N5O2 | ['[4*]CCCC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[14*]c1cc(C)nc([14*])n1', '[9*]n1nc(C)cc1C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc(C)nc([14*])n1', ['3', '14']], ['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[9*]n1nc(C)cc1C', '[14*]c1cc(C)nc([14*])n1', ['9', '14']]] |
Clc1ccc(C(c2ccc(Cl)cc2)(c2c[nH]nn2)n2ccnc2)cc1 | {
"ESOL (logS)": -7.378872600000002,
"LogP": 4.148200000000003,
"Molecular Weight": 370.24300000000005,
"QED": 0.587232300206904
} | C18H13Cl2N5 | ['[16*]c1ccc(Cl)cc1', '[8*]C([8*])([8*])[8*]', '[16*]c1ccc(Cl)cc1', '[14*]c1c[nH]nn1', '[9*]n1ccnc1'] | [['[8*]C([8*])([8*])[8*]', '[9*]n1ccnc1', ['8', '9']], ['[8*]C([8*])([8*])[8*]', '[14*]c1c[nH]nn1', ['8', '14']], ['[8*]C([8*])([8*])[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']], ['[8*]C([8*])([8*])[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
c1ccc2c3c([nH]c2c1)CC(NC1CCCCC1)CC3 | {
"ESOL (logS)": -5.2730298000000015,
"LogP": 3.9475000000000025,
"Molecular Weight": 268.40399999999994,
"QED": 0.8478174298215861
} | C18H24N2 | ['[15*]C1CCc2c([nH]c3ccccc23)C1', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[5*]N[5*]', '[15*]C1CCc2c([nH]c3ccccc23)C1', ['5', '15']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']]] |
NCc1cccc(N)n1 | {
"ESOL (logS)": -1.0907607999999998,
"LogP": 0.12249999999999994,
"Molecular Weight": 123.15899999999999,
"QED": 0.557187141935855
} | C6H9N3 | ['[8*]CN', '[14*]c1cccc(N)n1'] | [['[8*]CN', '[14*]c1cccc(N)n1', ['8', '14']]] |
CC(=O)Nc1cc(NC(=O)c2ccccc2)ccc1C | {
"ESOL (logS)": -5.479162800000001,
"LogP": 3.2057200000000012,
"Molecular Weight": 268.31600000000003,
"QED": 0.8976481601342098
} | C16H16N2O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
Cc1ccc(/C(=N/O)N(C)CC#N)c(Oc2cccnc2)n1 | {
"ESOL (logS)": -5.5475266,
"LogP": 2.1685,
"Molecular Weight": 297.318,
"QED": 0.3054003530247419
} | C15H15N5O2 | ['[5*]N(C)/C(=N\\O)c1ccc(C)nc1[14*]', '[4*]CC#N', '[3*]O[3*]', '[16*]c1cccnc1'] | [['[3*]O[3*]', '[5*]N(C)/C(=N\\O)c1ccc(C)nc1[14*]', ['3', '14']], ['[3*]O[3*]', '[16*]c1cccnc1', ['3', '16']], ['[4*]CC#N', '[5*]N(C)/C(=N\\O)c1ccc(C)nc1[14*]', ['4', '5']]] |
O=C(Nc1n[nH]c2cc(-c3ccc(O)cc3)ccc12)C1CC1 | {
"ESOL (logS)": -5.551541200000002,
"LogP": 3.2840000000000016,
"Molecular Weight": 293.3260000000001,
"QED": 0.6931199898600003
} | C17H15N3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1n[nH]c2cc([16*])ccc12', '[16*]c1ccc(O)cc1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1n[nH]c2cc([16*])ccc12', ['5', '14']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[14*]c1n[nH]c2cc([16*])ccc12', '[16*]c1ccc(O)cc1', ['16', '16']]] |
CN(CCn1cccn1)C(=O)c1cc(Cl)c2c(c1)OCCO2 | {
"ESOL (logS)": -5.775273800000001,
"LogP": 2.0799000000000003,
"Molecular Weight": 321.76400000000007,
"QED": 0.8648838679595994
} | C15H16ClN3O3 | ['[5*]N([5*])C', '[4*]CC[8*]', '[9*]n1cccn1', '[1*]C([6*])=O', '[16*]c1cc(Cl)c2c(c1)OCCO2'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(Cl)c2c(c1)OCCO2', ['6', '16']], ['[4*]CC[8*]', '[9*]n1cccn1', ['8', '9']]] |
O=C(Nc1ccccc1)C1CCN(c2cc(-n3ccnc3)ncn2)CC1 | {
"ESOL (logS)": -6.084104000000001,
"LogP": 2.5174000000000003,
"Molecular Weight": 348.4100000000001,
"QED": 0.7839681733847921
} | C19H20N6O | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1', '[5*]N1CCC([15*])CC1', '[14*]c1cc([14*])ncn1', '[9*]n1ccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCC([15*])CC1', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[9*]n1ccnc1', '[14*]c1cc([14*])ncn1', ['9', '14']]] |
NC(Cc1snc(O)c1Br)C(=O)O | {
"ESOL (logS)": -3.5443727999999997,
"LogP": 0.5656000000000001,
"Molecular Weight": 267.104,
"QED": 0.7433574638454322
} | C6H7BrN2O3S | ['[8*]CC(N)C(=O)O', '[14*]c1snc(O)c1Br'] | [['[8*]CC(N)C(=O)O', '[14*]c1snc(O)c1Br', ['8', '14']]] |
Cc1ccc(NC(=O)COC(=O)C2=NN(c3ccccc3)C(=O)CC2)c(Br)c1 | {
"ESOL (logS)": -8.054565600000004,
"LogP": 3.422220000000002,
"Molecular Weight": 444.2850000000002,
"QED": 0.716413527794183
} | C20H18BrN3O4 | ['[16*]c1ccc(C)cc1Br', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C(=O)C1=NN([10*])C(=O)CC1', '[16*]c1ccccc1'] | [['[1*]C(=O)C1=NN([10*])C(=O)CC1', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1Br', ['5', '16']], ['[1*]C(=O)C1=NN([10*])C(=O)CC1', '[16*]c1ccccc1', ['10', '16']]] |
CCOc1ccc(OCc2nc(CC(C)C)no2)cc1 | {
"ESOL (logS)": -8.448137200000001,
"LogP": 3.245800000000002,
"Molecular Weight": 276.33599999999996,
"QED": 0.7766135592088881
} | C15H20N2O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[8*]CC(C)C'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]CC(C)C', '[14*]c1noc([14*])n1', ['8', '14']]] |
Cc1c(NC(=O)NCc2cnn(C)c2C)cccc1S(C)(=O)=O | {
"ESOL (logS)": -5.533933600000001,
"LogP": 1.76214,
"Molecular Weight": 336.4170000000001,
"QED": 0.8895661037992988
} | C15H20N4O3S | ['[16*]c1cccc(S(C)(=O)=O)c1C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cnn(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']], ['[5*]N[5*]', '[16*]c1cccc(S(C)(=O)=O)c1C', ['5', '16']], ['[4*]C[8*]', '[16*]c1cnn(C)c1C', ['8', '16']]] |
O=C(Nc1ccc(F)cc1)N1CCCC(c2nc3ccccc3[nH]2)C1 | {
"ESOL (logS)": -5.745498200000002,
"LogP": 4.113500000000003,
"Molecular Weight": 338.386,
"QED": 0.7384324274157734
} | C19H19FN4O | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1', '[5*]N1CCCC([15*])C1', '[14*]c1nc2ccccc2[nH]1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[14*]c1nc2ccccc2[nH]1', '[5*]N1CCCC([15*])C1', ['14', '15']]] |
O=C(C1CCCO1)N1CCN(CC(O)COCc2ccco2)CC1 | {
"ESOL (logS)": -6.958693800000002,
"LogP": 0.4803000000000013,
"Molecular Weight": 338.4040000000001,
"QED": 0.7794005805436547
} | C17H26N2O5 | ['[1*]C([6*])=O', '[13*]C1CCCO1', '[5*]N1CCN([5*])CC1', '[4*]CC(O)C[4*]', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]CC(O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[13*]C1CCCO1', ['6', '13']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
Cn1cc(S(N)(=O)=O)cc1C(=O)N1CCCC(O)C1 | {
"ESOL (logS)": -2.1792362000000005,
"LogP": -0.730599999999999,
"Molecular Weight": 287.341,
"QED": 0.7476006854126898
} | C11H17N3O4S | ['[14*]c1cc(S(N)(=O)=O)cn1C', '[1*]C([6*])=O', '[5*]N1CCCC(O)C1'] | [['[1*]C([6*])=O', '[5*]N1CCCC(O)C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc(S(N)(=O)=O)cn1C', ['6', '14']]] |
CCCNC(=O)C1CCC(=O)N(C)C1c1ccccc1F | {
"ESOL (logS)": -5.8392768,
"LogP": 2.2614,
"Molecular Weight": 292.354,
"QED": 0.9251464974919579
} | C16H21FN2O2 | ['[4*]CCC', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1C([15*])CCC(=O)N1C', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*]C1C([15*])CCC(=O)N1C', ['6', '15']], ['[13*]C1C([15*])CCC(=O)N1C', '[16*]c1ccccc1F', ['13', '16']]] |
CCCNC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](OC2CC(N)C(O)C(C)O2)C1)C(=O)c1ccccc1C3=O.Cl | {
"ESOL (logS)": -6.930545000000001,
"LogP": 1.3792999999999997,
"Molecular Weight": 577.0300000000002,
"QED": 0.24200600002715253
} | C28H33ClN2O9 | ['[4*]CCC', '[5*]N[5*]', '[1*]C([6*])=O', '[3*]O[C@H]1C[C@@]([15*])(O)Cc2c(O)c3c(c(O)c21)C(=O)c1ccccc1C3=O', '[13*]C1CC(N)C(O)C(C)O1', 'Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[C@H]1C[C@@]([15*])(O)Cc2c(O)c3c(c(O)c21)C(=O)c1ccccc1C3=O', '[13*]C1CC(N)C(O)C(C)O1', ['3', '13']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[3*]O[C@H]1C[C@@]([15*])(O)Cc2c(O)c3c(c(O)c21)C(=O)c1ccccc1C3=O', ['6', '15']]] |
COCC(O)CN(C)C(=O)Nc1ccccc1SC1CCCC1 | {
"ESOL (logS)": -8.733681600000002,
"LogP": 3.192300000000002,
"Molecular Weight": 338.4730000000002,
"QED": 0.8013855615827595
} | C17H26N2O3S | ['[3*]OC', '[4*]CC(O)C[4*]', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[11*]S[11*]', '[15*]C1CCCC1'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC(O)C[4*]', ['3', '4']], ['[4*]CC(O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[11*]S[11*]', '[15*]C1CCCC1', ['11', '15']], ['[11*]S[11*]', '[16*]c1ccccc1[16*]', ['1... |
CC1CCCCN1c1nc(-c2ccc(C(C)(C)C)cc2)nc2ccccc12 | {
"ESOL (logS)": -7.114058400000003,
"LogP": 5.973100000000006,
"Molecular Weight": 359.51700000000005,
"QED": 0.5639933912312646
} | C24H29N3 | ['[5*]N1CCCCC1C', '[14*]c1nc([14*])c2ccccc2n1', '[16*]c1ccc([16*])cc1', '[8*]C(C)(C)C'] | [['[5*]N1CCCCC1C', '[14*]c1nc([14*])c2ccccc2n1', ['5', '14']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1nc([14*])c2ccccc2n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CC1CCCCC1NC(=O)CN1CCC(NC(=O)c2cccc(F)c2)CC1 | {
"ESOL (logS)": -7.248349600000001,
"LogP": 2.7148000000000003,
"Molecular Weight": 375.4880000000001,
"QED": 0.8318773422592995
} | C21H30FN3O2 | ['[15*]C1CCCCC1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1C', ['5', '15']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cccc(F)c1', ['6', '16']]] |
CN(CCCn1nnc2cc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)ccc21)[C@H]1CC[C@H](OC(=O)C(O)(c2cccs2)c2cccs2)CC1.O=C1NS(=O)(=O)c2ccccc21 | {
"ESOL (logS)": -17.737985400000003,
"LogP": 5.155700000000003,
"Molecular Weight": 926.1120000000002,
"QED": 0.07765895066908621
} | C45H47N7O9S3 | ['[5*]N([5*])C', '[4*]CCC[8*]', '[9*]n1nnc2cc([16*])ccc21', '[4*]C[8*]', '[5*]N[5*]', '[4*]C[C@@H]([8*])O', '[16*]c1ccc(O)c2[nH]c(=O)ccc12', '[15*][C@H]1CC[C@H]([15*])CC1', '[3*]O[3*]', '[1*]C(=O)C([8*])([8*])O', '[14*]c1cccs1', '[14*]c1cccs1', 'O=C1NS(=O)(=O)c2ccccc21'] | [['[1*]C(=O)C([8*])([8*])O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@H]1CC[C@H]([15*])CC1', ['3', '15']], ['[4*]CCC[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@@H]([8*])O', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])C', '[15*][C@H]1CC[C@H]([15*])CC1', ['5', '15']], ['[4*]CC... |
Cc1ccc(N2C(=O)CSC23C(=O)N(CC(=O)NCCc2ccccc2)c2ccccc23)cc1C | {
"ESOL (logS)": -9.444072000000002,
"LogP": 3.941740000000003,
"Molecular Weight": 485.6090000000002,
"QED": 0.5742930269169676
} | C28H27N3O3S | ['[16*]c1ccc(C)c(C)c1', '[1*]C(=O)CN1C(=O)C2(SCC(=O)N2[10*])c2ccccc21', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CN1C(=O)C2(SCC(=O)N2[10*])c2ccccc21', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[1*]C(=O)CN1C(=O)C2(SCC(=O)N2[10*])c2ccccc21', '[16*]c1ccc(C)c(C)c1', ['10', '16']]] |
Cc1nc(N)nc(COc2ccccc2)n1 | {
"ESOL (logS)": -3.8496813999999997,
"LogP": 1.3412199999999999,
"Molecular Weight": 216.24400000000003,
"QED": 0.8375998807635302
} | C11H12N4O | ['[14*]c1nc(C)nc(N)n1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C[8*]', '[14*]c1nc(C)nc(N)n1', ['8', '14']]] |
COc1ccc(C(=O)Nc2ccccc2Sc2nncn2C)cc1 | {
"ESOL (logS)": -7.221665600000002,
"LogP": 3.2272000000000016,
"Molecular Weight": 340.4080000000001,
"QED": 0.7721357064743505
} | C17H16N4O2S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[11*]S[11*]', '[14*]c1nncn1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[11*]S[11*]', '[14*]c1nncn1C', ['11', '14']], ['[11*]S[11*]', '[16*]c1ccccc1[16*]', ['11', '16']]] |
Oc1ccc2c(c1C(F)(F)F)C(C1CCCO1)NCC2 | {
"ESOL (logS)": -3.7805262000000006,
"LogP": 2.7768000000000006,
"Molecular Weight": 287.281,
"QED": 0.8342729411546426
} | C14H16F3NO2 | ['[16*]c1c(O)ccc2c1C(C1CCCO1)NCC2', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[16*]c1c(O)ccc2c1C(C1CCCO1)NCC2', ['8', '16']]] |
CSc1nnc(NC(=O)COc2cccc(Cl)c2)s1 | {
"ESOL (logS)": -6.882470400000001,
"LogP": 2.930900000000001,
"Molecular Weight": 315.807,
"QED": 0.6786373728516629
} | C11H10ClN3O2S2 | ['[11*]SC', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(Cl)c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[11*]SC', '[14*]c1nnc([14*])s1', ['11', '14']]] |
O=C1C(Cl)=C(Nc2ccc(I)cc2)C(=O)c2ncccc21 | {
"ESOL (logS)": -5.821158600000002,
"LogP": 3.6277000000000017,
"Molecular Weight": 410.5980000000001,
"QED": 0.7683647288843597
} | C15H8ClIN2O2 | ['[5*]NC1=C(Cl)C(=O)c2cccnc2C1=O', '[16*]c1ccc(I)cc1'] | [['[5*]NC1=C(Cl)C(=O)c2cccnc2C1=O', '[16*]c1ccc(I)cc1', ['5', '16']]] |
CCC(C)Oc1ccc(NC(=O)NCc2ccc(OC)nc2)cc1 | {
"ESOL (logS)": -8.927476000000002,
"LogP": 3.5892000000000017,
"Molecular Weight": 329.40000000000003,
"QED": 0.8140589063362492
} | C18H23N3O3 | ['[4*]C(C)CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccc([16*])cn1', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)CC', ['3', '4']], ['[3*]OC', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']... |
CCn1cc(CN2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)c2cc(C(F)(F)F)cnc21 | {
"ESOL (logS)": -7.388517600000003,
"LogP": 3.386820000000002,
"Molecular Weight": 470.4550000000002,
"QED": 0.45825587460867523
} | C23H21F3N6O2 | ['[8*]CC', '[9*]n1cc([16*])c2cc([16*])cnc21', '[8*]C[8*]', '[10*]N1CCn2c(ccc([16*])c2=O)C1=O', '[9*]n1cnc(C)c1', '[8*]C(F)(F)F'] | [['[8*]CC', '[9*]n1cc([16*])c2cc([16*])cnc21', ['8', '9']], ['[8*]C[8*]', '[10*]N1CCn2c(ccc([16*])c2=O)C1=O', ['8', '10']], ['[8*]C[8*]', '[9*]n1cc([16*])c2cc([16*])cnc21', ['8', '16']], ['[8*]C(F)(F)F', '[9*]n1cc([16*])c2cc([16*])cnc21', ['8', '16']], ['[9*]n1cnc(C)c1', '[10*]N1CCn2c(ccc([16*])c2=O)C1=O', ['9', '16']]... |
C=CCNC(=O)Nc1ccc(NCc2cccc(-n3cccn3)c2)cc1 | {
"ESOL (logS)": -9.1009134,
"LogP": 3.791900000000002,
"Molecular Weight": 347.422,
"QED": 0.5695231401800827
} | C20H21N5O | ['[4*]CC=C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[9*]n1cccn1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16'... |
CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)=C\C(=O)O | {
"ESOL (logS)": -4.786227199999999,
"LogP": 2.2499,
"Molecular Weight": 264.32099999999997,
"QED": 0.6053323145467729
} | C15H20O4 | ['[7*]=CC1(O)C(C)=CC(=O)CC1(C)C', '[7*]=CC(=[7*])C', '[7*]=CC(=O)O'] | [['[7*]=CC1(O)C(C)=CC(=O)CC1(C)C', '[7*]=CC(=[7*])C', ['7', '7']], ['[7*]=CC(=[7*])C', '[7*]=CC(=O)O', ['7', '7']]] |
Cc1cccc([C@H](CNC(=O)Nc2ccc(C#N)cc2)N2CCOCC2)c1 | {
"ESOL (logS)": -7.3324548000000025,
"LogP": 3.061700000000002,
"Molecular Weight": 364.44900000000024,
"QED": 0.8547648140052669
} | C21H24N4O2 | ['[16*]c1cccc(C)c1', '[4*]C[C@H]([4*])[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(C#N)cc1', '[5*]N1CCOCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[C@H]([4*])[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]C[C@H]([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C#N)cc1', ['5', '16']], ['[4*]C[C@H]([4*])[8*]', '[16*]c1cccc(C)c1', ['8', '16']]] |
CCOC(=O)c1ccc(NC(=O)CCn2nnc3ccccc32)cc1 | {
"ESOL (logS)": -7.5770594000000004,
"LogP": 2.636800000000001,
"Molecular Weight": 338.367,
"QED": 0.6983534724295682
} | C18H18N4O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[9*]n1nnc2ccccc21'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C(=O)CC[8*]', '[9*]n1nnc2ccccc21', ['8', '9']]] |
Cc1cccc(C(=O)Oc2ccccc2C(=O)NCc2ccccc2)n1 | {
"ESOL (logS)": -7.587301800000001,
"LogP": 3.539220000000002,
"Molecular Weight": 346.386,
"QED": 0.5666737230074751
} | C21H18N2O3 | ['[14*]c1cccc(C)n1', '[1*]C([6*])=O', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cccc(C)n1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8'... |
C=CCc1cccc2cc(-c3nc4ccc(C)cc4[nH]3)c(=O)oc12 | {
"ESOL (logS)": -6.512560600000001,
"LogP": 4.373220000000003,
"Molecular Weight": 316.36,
"QED": 0.4507387078392025
} | C20H16N2O2 | ['[8*]CC=C', '[16*]c1cc2cccc([16*])c2oc1=O', '[14*]c1nc2ccc(C)cc2[nH]1'] | [['[8*]CC=C', '[16*]c1cc2cccc([16*])c2oc1=O', ['8', '16']], ['[14*]c1nc2ccc(C)cc2[nH]1', '[16*]c1cc2cccc([16*])c2oc1=O', ['14', '16']]] |
Cc1c(Cl)cccc1NC(=O)CNC(=O)c1n[nH]c2ccccc12 | {
"ESOL (logS)": -6.3520018,
"LogP": 2.8932200000000003,
"Molecular Weight": 342.786,
"QED": 0.6809725508857372
} | C17H15ClN4O2 | ['[16*]c1cccc(Cl)c1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1n[nH]c2ccccc12'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1n[nH]c2ccccc12', ['6', '14']]] |
COc1cccc(-c2nnc3c(N)cc(Cl)cn23)c1 | {
"ESOL (logS)": -4.2907232,
"LogP": 2.6405000000000003,
"Molecular Weight": 274.71099999999996,
"QED": 0.7800978156632912
} | C13H11ClN4O | ['[3*]OC', '[16*]c1cccc([16*])c1', '[14*]c1nnc2c(N)cc(Cl)cn12'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[14*]c1nnc2c(N)cc(Cl)cn12', '[16*]c1cccc([16*])c1', ['14', '16']]] |
COc1ccc2cc3[n+](cc2c1OCCCCCNNc1nc2ccccc2s1)CCc1cc2c(cc1-3)OCO2 | {
"ESOL (logS)": -13.719032000000006,
"LogP": 5.863200000000006,
"Molecular Weight": 555.6800000000002,
"QED": 0.12692862238528518
} | C31H31N4O4S+ | ['[3*]OC', '[16*]c1ccc2cc3[n+](cc2c1[16*])CCc1cc2c(cc1-3)OCO2', '[3*]O[3*]', '[4*]CCCCCNNc1nc2ccccc2s1'] | [['[3*]O[3*]', '[4*]CCCCCNNc1nc2ccccc2s1', ['3', '4']], ['[3*]OC', '[16*]c1ccc2cc3[n+](cc2c1[16*])CCc1cc2c(cc1-3)OCO2', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc2cc3[n+](cc2c1[16*])CCc1cc2c(cc1-3)OCO2', ['3', '16']]] |
Br.Cc1onc(O)c1CC(N)C(=O)O | {
"ESOL (logS)": -3.3270693999999996,
"LogP": 0.22092000000000028,
"Molecular Weight": 267.07899999999995,
"QED": 0.7222662342128756
} | C7H11BrN2O4 | ['Br', '[16*]c1c(O)noc1C', '[8*]CC(N)C(=O)O'] | [['[8*]CC(N)C(=O)O', '[16*]c1c(O)noc1C', ['8', '16']]] |
CC(=O)C(NC(=O)CN1CCN(c2ccccc2O)CC1)C(C)C | {
"ESOL (logS)": -6.6689983999999995,
"LogP": 1.2439999999999996,
"Molecular Weight": 333.43200000000013,
"QED": 0.8194908865085568
} | C18H27N3O3 | ['[4*]C(C(C)=O)C(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C(C)=O)C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1O', ['5', '16']]] |
CC1(O)CCC2CC1OO[C@@]2(C)CSC(c1ccccc1)(c1ccccc1)c1ccccc1 | {
"ESOL (logS)": -10.807658800000004,
"LogP": 6.351900000000007,
"Molecular Weight": 460.63900000000007,
"QED": 0.34350687067179364
} | C29H32O3S | ['[13*][C@]1(C)OOC2CC1CCC2(C)O', '[4*]C[8*]', '[11*]S[11*]', '[4*]C([8*])([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C([8*])([8*])[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[13*][C@]1(C)OOC2CC1CCC2(C)O', ['8', '13']], ['[4*]C([8*])([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C([8*])([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C([8*])([8*])[8*]', '[16*]c1ccccc1', ['8'... |
O=C1CC(c2ccccc2)n2nc(NC(=O)c3cccnc3)nc2N1 | {
"ESOL (logS)": -4.7748118,
"LogP": 1.8569999999999995,
"Molecular Weight": 334.339,
"QED": 0.7610100006266157
} | C17H14N6O2 | ['[14*]c1nc2n(n1)C(c1ccccc1)CC(=O)N2', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2n(n1)C(c1ccccc1)CC(=O)N2', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cccnc1', ['6', '16']]] |
CC(C)CC(=O)c1c[nH]c(C(=O)NCc2ccccc2)c1 | {
"ESOL (logS)": -7.7783308,
"LogP": 3.1735000000000015,
"Molecular Weight": 284.359,
"QED": 0.8002766863353461
} | C17H20N2O2 | ['[6*]C(=O)CC(C)C', '[14*]c1cc([16*])c[nH]1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c[nH]1', ['6', '14']], ['[6*]C(=O)CC(C)C', '[14*]c1cc([16*])c[nH]1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Nc1nc(-c2ccc(NC(=O)c3ccc[nH]3)cc2)c[nH]1 | {
"ESOL (logS)": -4.6659694,
"LogP": 2.2392999999999996,
"Molecular Weight": 267.292,
"QED": 0.5851726514234927
} | C14H13N5O | ['[14*]c1c[nH]c(N)n1', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc[nH]1', ['6', '14']], ['[14*]c1c[nH]c(N)n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
O=C(NN=Cc1c(F)c(F)c(F)c(F)c1F)c1ccc(NS(=O)(=O)c2cccs2)cc1 | {
"ESOL (logS)": -9.290833000000001,
"LogP": 4.008300000000001,
"Molecular Weight": 475.4200000000001,
"QED": 0.18574670177994843
} | C18H10F5N3O3S2 | ['[6*]C(=O)NN=Cc1c(F)c(F)c(F)c(F)c1F', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccs1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1cccs1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(=O)NN=Cc1c(F)c(F)c(F)c(F)c1F', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
COc1ccc(NC(=O)C2C=CCN2c2ncccn2)cc1 | {
"ESOL (logS)": -5.418527,
"LogP": 1.8686999999999998,
"Molecular Weight": 296.33000000000004,
"QED": 0.8724233225606753
} | C16H16N4O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CC=CC1[13*]', '[14*]c1ncccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CC=CC1[13*]', '[14*]c1ncccn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CC=CC1[13*]', ['6', '13']]] |
Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc(N4CCN(C(=O)N5CCNCC5)CC4)ccc3OC(F)(F)F)ncc1CC2 | {
"ESOL (logS)": -7.580077200000001,
"LogP": 1.8639999999999997,
"Molecular Weight": 600.6060000000002,
"QED": 0.3994545841633668
} | C27H31F3N10O3 | ['[14*]c1ncc2c(n1)-c1c(c([14*])nn1C)CC2', '[6*]C(N)=O', '[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', '[5*]N1CCN([5*])CC1', '[1*]C([1*])=O', '[5*]N1CCNCC1', '[3*]OC(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCNCC1', ['1', '5']], ['[3*]OC(F)(F)F', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncc2c(n1)-c1c(c([14*])nn1C)CC2', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N1CCN([5*])CC1', '[16*... |
Nc1ccc(S(=O)(=O)Nc2cccc3[nH]ccc23)cc1 | {
"ESOL (logS)": -5.0525998,
"LogP": 2.5509000000000004,
"Molecular Weight": 287.34400000000005,
"QED": 0.6467799958953574
} | C14H13N3O2S | ['[12*]S(=O)(=O)c1ccc(N)cc1', '[5*]N[5*]', '[16*]c1cccc2[nH]ccc12'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(N)cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc2[nH]ccc12', ['5', '16']]] |
CCOC(=O)N1CCC(NC(=O)NCCN(C)c2ccccc2)CC1 | {
"ESOL (logS)": -7.3313984,
"LogP": 2.0429,
"Molecular Weight": 348.4470000000001,
"QED": 0.8250565937768346
} | C18H28N4O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N([5*])C', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*... |
O=C(Nc1ccc(Br)cc1)c1cccc(N2C(=O)CCC2=O)c1 | {
"ESOL (logS)": -6.223401200000002,
"LogP": 3.354800000000002,
"Molecular Weight": 373.2060000000002,
"QED": 0.8395515273055291
} | C17H13BrN2O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(Br)cc1', '[16*]c1cccc([16*])c1', '[10*]N1C(=O)CCC1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Br)cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[10*]N1C(=O)CCC1=O', '[16*]c1cccc([16*])c1', ['10', '16']]] |
COC(=O)C1C(=O)CC2CCC1N2C(=O)OC(C)(C)C | {
"ESOL (logS)": -2.9620037999999997,
"LogP": 1.5164999999999995,
"Molecular Weight": 283.324,
"QED": 0.538596482282792
} | C14H21NO5 | ['[3*]OC', '[1*]C([6*])=O', '[5*]N1C2CCC1C([15*])C(=O)C2', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1C2CCC1C([15*])C(=O)C2', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[1*]C([6*])=O', '[5*]N1C2CCC1C([15*])C(=O)C2', ['6', '15']]] |
Cc1c(C(=O)NCC(=O)N2CCOCC2)nnn1Cc1ccccc1 | {
"ESOL (logS)": -5.347754000000001,
"LogP": 0.22342000000000062,
"Molecular Weight": 343.387,
"QED": 0.8390232997861611
} | C17H21N5O3 | ['[9*]n1nnc([14*])c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCOCC1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1nnc([14*])c1C', ['6', '14']], ['[8*]C[8*]', '[9*]n1nnc([14*])c1C', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(CC(=O)Nc3ccc([N+](=O)[O-])cc3)CC2)c1C | {
"ESOL (logS)": -8.420739600000001,
"LogP": 2.773480000000001,
"Molecular Weight": 460.5560000000002,
"QED": 0.5239152512140857
} | C22H28N4O5S | ['[12*]S(=O)(=O)c1c(C)c(C)cc(C)c1C', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1c(C)c(C)cc(C)c1C', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([N+](=O)[O-])cc1', ['5', '16']]] |
CCCn1cc(C(=O)N(C)c2cccnc2N2CCCC2)cn1 | {
"ESOL (logS)": -6.768998000000001,
"LogP": 2.5649000000000006,
"Molecular Weight": 313.4050000000001,
"QED": 0.8511130629242987
} | C17H23N5O | ['[8*]CCC', '[9*]n1cc([16*])cn1', '[1*]C([6*])=O', '[5*]N([5*])C', '[14*]c1ncccc1[16*]', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N1CCCC1', '[14*]c1ncccc1[16*]', ['5', '14']], ['[5*]N([5*])C', '[14*]c1ncccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1cc([16*])cn1', ['6', '16']], ['[8*]CCC', '[9*]n1cc([16*])cn1', ['8', '9']]] |
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