smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
O=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1ccncc1 | {
"ESOL (logS)": -8.054834600000003,
"LogP": 4.682000000000004,
"Molecular Weight": 414.3830000000002,
"QED": 0.6220895683902714
} | C22H17F3N2O3 | ['[10*]N1CCOc2ccc([16*])cc2C1=O', '[16*]c1ccc([16*])cc1', '[3*]OC(F)(F)F', '[8*]C[8*]', '[16*]c1ccncc1'] | [['[3*]OC(F)(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]C[8*]', '[10*]N1CCOc2ccc([16*])cc2C1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccncc1', ['8', '16']], ['[10*]N1CCOc2ccc([16*])cc2C1=O', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
Cc1ccc(CNC(=O)c2nnc(-c3ccc4c(c3)OCO4)o2)cc1 | {
"ESOL (logS)": -6.132820600000001,
"LogP": 2.7037200000000006,
"Molecular Weight": 337.33500000000015,
"QED": 0.7875800006113198
} | C18H15N3O4 | ['[16*]c1ccc(C)cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nnc([14*])o1', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nnc([14*])o1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']], ['[14*]c1nnc([14*])o1', '[16*]c1ccc2c(c1)OCO2', ['14', '16']]] |
C/C(=N\NC(=O)c1cc(C(C)C)cc(C(C)C)c1O)c1cc2ccccc2[nH]1 | {
"ESOL (logS)": -8.807234600000003,
"LogP": 5.2743000000000055,
"Molecular Weight": 377.48800000000006,
"QED": 0.41805541333071916
} | C23H27N3O2 | ['[6*]C(=O)N/N=C(\\C)c1cc2ccccc2[nH]1', '[16*]c1cc([16*])c(O)c([16*])c1', '[8*]C(C)C', '[8*]C(C)C'] | [['[6*]C(=O)N/N=C(\\C)c1cc2ccccc2[nH]1', '[16*]c1cc([16*])c(O)c([16*])c1', ['6', '16']], ['[8*]C(C)C', '[16*]c1cc([16*])c(O)c([16*])c1', ['8', '16']], ['[8*]C(C)C', '[16*]c1cc([16*])c(O)c([16*])c1', ['8', '16']]] |
CCn1nnnc1-c1cccc(C(=O)Nc2ccc(C)cc2)c1 | {
"ESOL (logS)": -6.149667000000001,
"LogP": 2.920720000000001,
"Molecular Weight": 307.357,
"QED": 0.8040763394526569
} | C17H17N5O | ['[8*]CC', '[9*]n1nnnc1[14*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(C)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]CC', '[9*]n1nnnc1[14*]', ['8', '9']], ['[9*]n1nnnc1[14*]', '[16*]c1cccc([16*])c1', ['14', '16']]] |
OCCC1CN(C/C(Cl)=C/c2ccccc2)CCN1C1CCCCC1 | {
"ESOL (logS)": -8.765847000000003,
"LogP": 3.9676000000000027,
"Molecular Weight": 362.9450000000003,
"QED": 0.8290640403746649
} | C21H31ClN2O | ['[8*]CCO', '[5*]N1CCN([5*])C([13*])C1', '[4*]CC(=[7*])Cl', '[7*]=Cc1ccccc1', '[15*]C1CCCCC1'] | [['[4*]CC(=[7*])Cl', '[5*]N1CCN([5*])C([13*])C1', ['4', '5']], ['[5*]N1CCN([5*])C([13*])C1', '[15*]C1CCCCC1', ['5', '15']], ['[4*]CC(=[7*])Cl', '[7*]=Cc1ccccc1', ['7', '7']], ['[8*]CCO', '[5*]N1CCN([5*])C([13*])C1', ['8', '13']]] |
Clc1ccc(-c2cc3nc(NCc4cccc(Cl)c4)ccn3n2)cc1 | {
"ESOL (logS)": -8.107957000000003,
"LogP": 5.3152000000000035,
"Molecular Weight": 369.255,
"QED": 0.5297693212513642
} | C19H14Cl2N4 | ['[16*]c1ccc(Cl)cc1', '[14*]c1ccn2nc([14*])cc2n1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(Cl)c1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccn2nc([14*])cc2n1', ['5', '14']], ['[4*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']], ['[14*]c1ccn2nc([14*])cc2n1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
CN(C)Cc1ccc(CCN2CCn3cc(Cc4ccc(F)cc4)cc3C2=O)cc1 | {
"ESOL (logS)": -9.842408400000002,
"LogP": 3.978100000000003,
"Molecular Weight": 405.51700000000005,
"QED": 0.5949365683268009
} | C25H28FN3O | ['[5*]N(C)C', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[8*]CC[8*]', '[10*]N1CCn2cc([16*])cc2C1=O', '[8*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[4*]C[8*]', '[5*]N(C)C', ['4', '5']], ['[8*]CC[8*]', '[10*]N1CCn2cc([16*])cc2C1=O', ['8', '10']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C[8*]', '[10*]N1CCn2cc([16*])cc2C1=O', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CC(=O)Sc1cc(Cl)c(C)cc1S(N)(=O)=O | {
"ESOL (logS)": -3.9432586000000005,
"LogP": 1.9344199999999998,
"Molecular Weight": 279.77000000000004,
"QED": 0.8393915939074141
} | C9H10ClNO3S2 | ['[11*]SC(C)=O', '[16*]c1cc(Cl)c(C)cc1S(N)(=O)=O'] | [['[11*]SC(C)=O', '[16*]c1cc(Cl)c(C)cc1S(N)(=O)=O', ['11', '16']]] |
CC(=O)OC[C@H]1O[C@@H](OCc2cn(Cc3ccc4ccccc4n3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O | {
"ESOL (logS)": -10.782250000000001,
"LogP": 1.4742999999999993,
"Molecular Weight": 570.5550000000002,
"QED": 0.25409069982776883
} | C27H30N4O10 | ['[1*]C(C)=O', '[3*]O[3*]', '[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@H]([15*])[C@H]([15*])[C@H]1[15*]', '[3*]O[3*]', '[4*]C[8*]', '[9*]n1cc([14*])nn1', '[8*]C[8*]', '[14*]c1ccc2ccccc2n1', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@H]([15*])[C@H]([15*])[C@H]1[15*]... |
COC(=O)[C@]12CC(=O)[C@H](C(C)C)CC(=O)/C(C)=C\CC/C(C)=C\C(=O)[C@H]1CC(C)=C1C[C@H](OC(C)=O)[C@](C)(O)[C@H]3CC[C@@](C)(O)[C@H](CC/C(C)=C/[C@@H]12)O3 | {
"ESOL (logS)": -10.042825800000006,
"LogP": 6.6560000000000095,
"Molecular Weight": 738.9590000000002,
"QED": 0.23759245905964207
} | C43H62O10 | ['[3*]OC', '[1*]C([6*])=O', '[15*][C@@H]1CC(=O)/C(C)=C\\CC/C(C)=C\\C(=O)[C@H]2CC(C)=C3C[C@H]([15*])[C@](C)(O)[C@H]4CC[C@@](C)(O)[C@H](CC/C(C)=C/[C@@H]3[C@@]2([15*])CC1=O)O4', '[8*]C(C)C', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@@H]1CC(=O)/C(C)=C\\CC/C(C)=C\\C(=O)[C@H]2CC(C)=C3C[C@H]([15*])[C@](C)(O)[C@H]4CC[C@@](C)(O)[C@H](CC/C(C)=C/[C@@H]3[C@@]2([15*])CC1=O)O4', ['3', '15']], ['[1*]C([6*])=O', '[15*][C@@H]1CC(=O)/C(C)=C\\CC/C(C)=C\\C(=O)... |
CC(c1ccc(S(C)(=O)=O)cc1)N(C)S(=O)(=O)c1ccccc1F | {
"ESOL (logS)": -7.223888000000001,
"LogP": 2.610900000000001,
"Molecular Weight": 371.4550000000001,
"QED": 0.8099466566399143
} | C16H18FNO4S2 | ['[4*]C([8*])C', '[16*]c1ccc(S(C)(=O)=O)cc1', '[5*]N([5*])C', '[12*]S(=O)(=O)c1ccccc1F'] | [['[4*]C([8*])C', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccccc1F', ['5', '12']], ['[4*]C([8*])C', '[16*]c1ccc(S(C)(=O)=O)cc1', ['8', '16']]] |
COc1cccc(C2Oc3ccc(Br)cc3C(O)C2O)c1 | {
"ESOL (logS)": -4.982406200000002,
"LogP": 2.9857000000000014,
"Molecular Weight": 351.196,
"QED": 0.873508157197298
} | C16H15BrO4 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[13*]C1Oc2ccc(Br)cc2C(O)C1O'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[13*]C1Oc2ccc(Br)cc2C(O)C1O', '[16*]c1cccc([16*])c1', ['13', '16']]] |
CCOC(=O)Cc1cccc(-c2c[nH]c([C@H](Cc3ccccc3)NC(=O)[C@H]3CC[C@H](CN)CC3)n2)c1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -13.454295800000004,
"LogP": 4.980700000000003,
"Molecular Weight": 602.6540000000005,
"QED": 0.23938118178793089
} | C31H37F3N4O5 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[16*]c1cccc([16*])c1', '[14*]c1c[nH]c([14*])n1', '[4*][C@H]([8*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*][C@H]1CC[C@H]([15*])CC1', '[8*]CN', 'O=C(O)C(F)(F)F'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*][C@H]([8*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*][C@H]1CC[C@H]([15*])CC1', ['6', '15']], ['[4*][C@H]([8*])C[8*]', '[14*]c1c[nH]c([14*])n1', ['8', '14']], ['[8*]CN', '[... |
C#CCOC1C(CO)OC(n2ccc(N)nc2=O)C1O | {
"ESOL (logS)": -2.6173966000000006,
"LogP": -1.9054999999999989,
"Molecular Weight": 281.268,
"QED": 0.550954898956882
} | C12H15N3O5 | ['[4*]CC#C', '[3*]O[3*]', '[13*]C1OC([13*])C(O)C1[15*]', '[8*]CO', '[9*]n1ccc(N)nc1=O'] | [['[3*]O[3*]', '[4*]CC#C', ['3', '4']], ['[3*]O[3*]', '[13*]C1OC([13*])C(O)C1[15*]', ['3', '15']], ['[8*]CO', '[13*]C1OC([13*])C(O)C1[15*]', ['8', '13']], ['[9*]n1ccc(N)nc1=O', '[13*]C1OC([13*])C(O)C1[15*]', ['9', '13']]] |
CCS(=O)(=O)c1cccc(Cc2nc(C3CC3)no2)c1 | {
"ESOL (logS)": -6.491414,
"LogP": 2.3314000000000004,
"Molecular Weight": 292.35999999999996,
"QED": 0.8453083494900817
} | C14H16N2O3S | ['[16*]c1cccc(S(=O)(=O)CC)c1', '[8*]C[8*]', '[14*]c1noc([14*])n1', '[15*]C1CC1'] | [['[8*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[16*]c1cccc(S(=O)(=O)CC)c1', ['8', '16']], ['[14*]c1noc([14*])n1', '[15*]C1CC1', ['14', '15']]] |
COc1cccc2c1CCC/C2=C\CCN1CCN(c2ccccc2)CC1 | {
"ESOL (logS)": -8.504741400000004,
"LogP": 4.627200000000005,
"Molecular Weight": 362.51700000000005,
"QED": 0.7713486513154062
} | C24H30N2O | ['[3*]OC', '[7*]=C1CCCc2c([16*])cccc21', '[4*]CCC=[7*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1'] | [['[3*]OC', '[7*]=C1CCCc2c([16*])cccc21', ['3', '16']], ['[4*]CCC=[7*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', ['5', '16']], ['[7*]=C1CCCc2c([16*])cccc21', '[4*]CCC=[7*]', ['7', '7']]] |
O=C(Oc1cccc(NC(=O)C2CC2)c1)c1cccc2cn[nH]c12 | {
"ESOL (logS)": -6.3685612,
"LogP": 3.1306000000000003,
"Molecular Weight": 321.336,
"QED": 0.5709900593845646
} | C18H15N3O3 | ['[1*]C([6*])=O', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1', '[16*]c1cccc2cn[nH]c12'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1cccc2cn[nH]c12', ['6', '16']]] |
CC(C)(C)C1CCC(C(=O)NCc2nnc3n2CCC3)CC1 | {
"ESOL (logS)": -5.314105600000001,
"LogP": 2.6930000000000005,
"Molecular Weight": 304.43800000000016,
"QED": 0.9337248459060621
} | C17H28N4O | ['[8*]C(C)(C)C', '[15*]C1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nnc2n1CCC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCC([15*])CC1', ['6', '15']], ['[4*]C[8*]', '[14*]c1nnc2n1CCC2', ['8', '14']], ['[8*]C(C)(C)C', '[15*]C1CCC([15*])CC1', ['8', '15']]] |
Cc1ccccc1NC(=O)COC(=O)c1cccc(C)c1N | {
"ESOL (logS)": -5.9428386,
"LogP": 2.68114,
"Molecular Weight": 298.34200000000004,
"QED": 0.6713983997860602
} | C17H18N2O3 | ['[16*]c1ccccc1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cccc(C)c1N'] | [['[1*]C([6*])=O', '[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*]c1ccccc1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(C)c1N', ['6', '16']]] |
COc1cc(/C=C/C(=O)OC[C@H]2O[C@@](CO)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(OC(C)=O)c(OC)c3)[C@@H]2O)ccc1OC(C)=O | {
"ESOL (logS)": -13.488524600000003,
"LogP": -0.999199999999995,
"Molecular Weight": 778.7130000000002,
"QED": 0.07188234451920236
} | C36H42O19 | ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', '[1*]C(=O)C=[7*]', '[3*]O[3*]', '[4*]C[8*]', '[13*][C@H]1OC([13*])([13*])[C@@H]([15*])[C@@H]1O', '[8*]CO', '[3*]O[3*]', '[13*][C@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[8*]CO', '[3*]O[3*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccc([16*])c([16*])c1', '[3*]O[3*]', '[1*]C(C)=O', '[3*... | [['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@H]1OC([13*])([13*])[C@@H]([15*])[C@@H]1O', ['3', '4']], ['[3*]O[3*]', '[13*][C@H]1... |
CCNc1ncc(C(=O)NC(CC(C)(C)C)c2cccnc2)cn1 | {
"ESOL (logS)": -7.8708194,
"LogP": 3.210700000000002,
"Molecular Weight": 327.43199999999996,
"QED": 0.8513944852813096
} | C18H25N5O | ['[4*]CC', '[5*]N[5*]', '[14*]c1ncc([16*])cn1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])CC(C)(C)C', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])CC(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc([16*])cn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])cn1', ['6', '16']], ['[4*]C([8*])CC(C)(C)C', '[16*]c1cccnc1', ['8', '16']]] |
CONC(=O)Cc1ccc(Br)cc1 | {
"ESOL (logS)": -4.426941599999999,
"LogP": 1.6691999999999994,
"Molecular Weight": 244.088,
"QED": 0.8210730235232354
} | C9H10BrNO2 | ['[8*]CC(=O)NOC', '[16*]c1ccc(Br)cc1'] | [['[8*]CC(=O)NOC', '[16*]c1ccc(Br)cc1', ['8', '16']]] |
Cc1c(N2CCCC(Cc3ccccc3)C2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F | {
"ESOL (logS)": -11.701337800000005,
"LogP": 4.804020000000004,
"Molecular Weight": 544.6460000000003,
"QED": 0.34586283173023624
} | C32H34F2N4O2 | ['[9*]n1c(C)c([16*])c(=O)n([9*])c1=O', '[5*]N1CCCC([15*])C1', '[8*]C[8*]', '[16*]c1ccccc1', '[8*]C[C@@H]([8*])N', '[16*]c1ccccc1', '[8*]C[8*]', '[16*]c1c(F)cccc1F'] | [['[5*]N1CCCC([15*])C1', '[9*]n1c(C)c([16*])c(=O)n([9*])c1=O', ['5', '16']], ['[8*]C[C@@H]([8*])N', '[9*]n1c(C)c([16*])c(=O)n([9*])c1=O', ['8', '9']], ['[8*]C[8*]', '[9*]n1c(C)c([16*])c(=O)n([9*])c1=O', ['8', '9']], ['[8*]C[8*]', '[5*]N1CCCC([15*])C1', ['8', '15']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[8*]C[... |
CCOC(=O)C1=C(C)n2c(s/c(=C3\C(=O)Nc4ccccc43)c2=O)=NC1c1ccc(OC)cc1 | {
"ESOL (logS)": -6.5642642,
"LogP": 2.2380999999999993,
"Molecular Weight": 475.5260000000002,
"QED": 0.5838297902764223
} | C25H21N3O5S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C1=C(C)n2c(s/c(=C3\\C(=O)Nc4ccccc43)c2=O)=NC1[13*]', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C(=O)C1=C(C)n2c(s/c(=C3\\C(=O)Nc4ccccc43)c2=O)=NC1[13*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C1=C(C)n2c(s/c(=C3\\C(=O)Nc4ccccc43)c2=O)=NC1[13*]', '[16*]c1ccc([16*])cc1', ['13', '16']]] |
Cc1nn(C)c(C)c1CNC(=O)c1nccc2c(N)ccc(C)c12 | {
"ESOL (logS)": -5.1187088,
"LogP": 2.40576,
"Molecular Weight": 323.4000000000001,
"QED": 0.724800649418941
} | C18H21N5O | ['[16*]c1c(C)nn(C)c1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nccc2c(N)ccc(C)c12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nccc2c(N)ccc(C)c12', ['6', '14']], ['[4*]C[8*]', '[16*]c1c(C)nn(C)c1C', ['8', '16']]] |
COc1ccc2[nH]c(C(=O)NCCOc3ccc(Cl)cc3)cc2n1 | {
"ESOL (logS)": -7.939104200000001,
"LogP": 3.0337000000000014,
"Molecular Weight": 345.78600000000006,
"QED": 0.6731921954703969
} | C17H16ClN3O3 | ['[3*]OC', '[14*]c1ccc2[nH]c([14*])cc2n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[14*]c1ccc2[nH]c([14*])cc2n1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc2[nH]c([14*])cc2n1', ['6', '14']]] |
CCCCC(CC)OC(=O)[C@H](CCSC)NC(=O)c1ccc(CNCc2c[nH]cn2)cc1-c1ccccc1C | {
"ESOL (logS)": -18.304972400000004,
"LogP": 6.038420000000006,
"Molecular Weight": 550.7690000000002,
"QED": 0.18830565579136785
} | C31H42N4O3S | ['[4*]C(CC)CCCC', '[3*]O[3*]', '[1*]C(=O)[C@@H]([4*])CC[4*]', '[11*]SC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1c[nH]cn1', '[16*]c1ccccc1C'] | [['[1*]C(=O)[C@@H]([4*])CC[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(CC)CCCC', ['3', '4']], ['[1*]C(=O)[C@@H]([4*])CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])CC[4*]', '[1... |
CC(C)(C)[Si](C)(C)OCC1OC(n2ccc(N)nc2=O)C(O[Si](C)(C)C(C)(C)C)C1C#N | {
"ESOL (logS)": -9.359874000000003,
"LogP": 4.274880000000003,
"Molecular Weight": 480.75800000000027,
"QED": 0.6047570478671501
} | C22H40N4O4Si2 | ['[3*]O[Si](C)(C)C(C)(C)C', '[4*]C[8*]', '[13*]C1OC([13*])C(C#N)C1[15*]', '[9*]n1ccc(N)nc1=O', '[3*]O[Si](C)(C)C(C)(C)C'] | [['[3*]O[Si](C)(C)C(C)(C)C', '[4*]C[8*]', ['3', '4']], ['[3*]O[Si](C)(C)C(C)(C)C', '[13*]C1OC([13*])C(C#N)C1[15*]', ['3', '15']], ['[4*]C[8*]', '[13*]C1OC([13*])C(C#N)C1[15*]', ['8', '13']], ['[9*]n1ccc(N)nc1=O', '[13*]C1OC([13*])C(C#N)C1[15*]', ['9', '13']]] |
C=CCN(C)Cc1cccc2ccccc12 | {
"ESOL (logS)": -6.222397600000001,
"LogP": 3.457600000000002,
"Molecular Weight": 211.308,
"QED": 0.6999981894284136
} | C15H17N | ['[4*]CC=C', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cccc2ccccc12'] | [['[4*]CC=C', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc2ccccc12', ['8', '16']]] |
Cc1ncsc1CCOC(=O)CNC(=O)C(C)(C)C | {
"ESOL (logS)": -5.9778598,
"LogP": 1.6995199999999997,
"Molecular Weight": 284.38100000000003,
"QED": 0.8356316555848842
} | C13H20N2O3S | ['[14*]c1scnc1C', '[4*]CC[8*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)C(C)(C)C'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[14*]c1scnc1C', ['8', '14']]] |
CCc1nc(CNc2ccc(C)c(C(=O)NC(C)C)c2)no1 | {
"ESOL (logS)": -7.387897199999999,
"LogP": 2.6907200000000007,
"Molecular Weight": 302.37800000000004,
"QED": 0.8572740069727006
} | C16H22N4O2 | ['[8*]CC', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c([16*])c1', ['6', '16']], ['[8*]CC', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n... |
CCOc1ccc2nc(N3CCC(C(=O)N4CCN(C(=O)c5ccco5)CC4)CC3)sc2c1 | {
"ESOL (logS)": -8.181259800000003,
"LogP": 3.4890000000000025,
"Molecular Weight": 468.57900000000024,
"QED": 0.5704531388972328
} | C24H28N4O4S | ['[4*]CC', '[3*]O[3*]', '[14*]c1nc2ccc([16*])cc2s1', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc2ccc([16*])cc2s1', ['3', '16']], ['[5*]N1CCC([15*])CC1', '[14*]c1nc2ccc([16*])cc2s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[1... |
Cc1cc(C)c(CNC(=O)C(C)OCCC(C)C)c(=O)[nH]1 | {
"ESOL (logS)": -7.8125072,
"LogP": 2.05914,
"Molecular Weight": 294.395,
"QED": 0.8083297017250958
} | C16H26N2O3 | ['[16*]c1c(C)cc(C)[nH]c1=O', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[3*]O[3*]', '[4*]CCC(C)C'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[4*]CCC(C)C', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1c(C)cc(C)[nH]c1=O', ['8', '16']]] |
COc1c(C#N)ccc2[nH]c(-c3nc4n(n3)CCO[C@H]4c3cccc(F)c3C)cc12 | {
"ESOL (logS)": -6.539679400000002,
"LogP": 3.873800000000002,
"Molecular Weight": 403.4170000000001,
"QED": 0.5609004843100212
} | C22H18FN5O2 | ['[3*]OC', '[14*]c1cc2c([16*])c(C#N)ccc2[nH]1', '[14*]c1nc2n(n1)CCO[C@H]2c1cccc(F)c1C'] | [['[3*]OC', '[14*]c1cc2c([16*])c(C#N)ccc2[nH]1', ['3', '16']], ['[14*]c1cc2c([16*])c(C#N)ccc2[nH]1', '[14*]c1nc2n(n1)CCO[C@H]2c1cccc(F)c1C', ['14', '14']]] |
CNC(=O)c1ccc2c(-c3cccc(S(N)(=O)=O)c3)n[nH]c2c1 | {
"ESOL (logS)": -4.4255348,
"LogP": 1.2368999999999999,
"Molecular Weight": 330.369,
"QED": 0.6691882046442804
} | C15H14N4O3S | ['[5*]NC', '[1*]C([6*])=O', '[14*]c1n[nH]c2cc([16*])ccc12', '[16*]c1cccc(S(N)(=O)=O)c1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1n[nH]c2cc([16*])ccc12', ['6', '16']], ['[14*]c1n[nH]c2cc([16*])ccc12', '[16*]c1cccc(S(N)(=O)=O)c1', ['14', '16']]] |
Cn1cnc(CNC(=O)NCCOc2ncc(Cl)cc2Cl)n1 | {
"ESOL (logS)": -6.771090999999999,
"LogP": 1.3951,
"Molecular Weight": 345.19,
"QED": 0.7720553620497982
} | C12H14Cl2N6O2 | ['[14*]c1ncn(C)n1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[14*]c1ncc(Cl)cc1Cl'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncc(Cl)cc1Cl', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ncn(C)n1', ['8', '14']]] |
CC(C)(C)OC(=O)N1CCCCC1Cn1c(CO)nc2ccccc21 | {
"ESOL (logS)": -5.896212600000001,
"LogP": 3.318200000000002,
"Molecular Weight": 345.443,
"QED": 0.9265150244414346
} | C19H27N3O3 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCCCC1[13*]', '[8*]C[8*]', '[9*]n1c([14*])nc2ccccc21', '[8*]CO'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCCCC1[13*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[8*]C[8*]', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[8*]C[8*]', '[5*]N1CCCCC1[13*]', ['8', '13']], ['[8*]CO', '[9*]n1c([14*])nc2ccccc21', ['8', '14']]] |
C=CCc1cc(C(C)=O)c(O)cc1OCCCCCC(N)=O | {
"ESOL (logS)": -10.4684328,
"LogP": 2.7478,
"Molecular Weight": 305.374,
"QED": 0.3949509694641938
} | C17H23NO4 | ['[8*]CC=C', '[16*]c1cc([16*])c(O)cc1[16*]', '[6*]C(C)=O', '[3*]O[3*]', '[4*]CCCCCC(N)=O'] | [['[3*]O[3*]', '[4*]CCCCCC(N)=O', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc([16*])c(O)cc1[16*]', ['3', '16']], ['[6*]C(C)=O', '[16*]c1cc([16*])c(O)cc1[16*]', ['6', '16']], ['[8*]CC=C', '[16*]c1cc([16*])c(O)cc1[16*]', ['8', '16']]] |
Cc1nn(-c2ccc(C(=O)O)cc2)c2nc3ccccc3c(NCCCN(C)C)c12 | {
"ESOL (logS)": -9.478282800000002,
"LogP": 3.943920000000002,
"Molecular Weight": 403.4860000000002,
"QED": 0.4548694460387483
} | C23H25N5O2 | ['[9*]n1nc(C)c2c([16*])c3ccccc3nc21', '[16*]c1ccc([16*])cc1', '[6*]C(=O)O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N(C)C'] | [['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N(C)C', ['4', '5']], ['[5*]N[5*]', '[9*]n1nc(C)c2c([16*])c3ccccc3nc21', ['5', '16']], ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[9*]n1nc(C)c2c([16*])c3ccccc3nc21', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CC(C)c1cc(C(=O)NCc2cccc(N3CCCC3=O)c2)n(C)n1 | {
"ESOL (logS)": -6.958836400000001,
"LogP": 2.6003000000000007,
"Molecular Weight": 340.427,
"QED": 0.9096170662478342
} | C19H24N4O2 | ['[8*]C(C)C', '[14*]c1cc([14*])n(C)n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[10*]N1CCCC1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])n(C)n1', ['6', '14']], ['[8*]C(C)C', '[14*]c1cc([14*])n(C)n1', ['8', '14']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[10*]N1CCCC1=O', '[16*]c1cccc([16*])c1', ['10', '16']]] |
COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCC(=O)N1CCN(CCO)CC1 | {
"ESOL (logS)": -10.983941600000003,
"LogP": 1.0921200000000002,
"Molecular Weight": 490.63000000000045,
"QED": 0.31542848461253153
} | C23H34N6O4S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]NC(=S)N[5*]', '[4*]CCC[8*]', '[9*]n1cncc1C', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[4*]CCO'] | [['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[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[8*]', '[5*]NC(=S)N[5*]', ['4', '5']], ['[4*]CCO', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]NC(=... |
O=C(CCc1ccccc1)C1CCCN(C(=O)c2ccc(CO)o2)C1 | {
"ESOL (logS)": -7.847103400000001,
"LogP": 2.8260000000000014,
"Molecular Weight": 341.4070000000001,
"QED": 0.8769471847344029
} | C20H23NO4 | ['[6*]C(=O)CC[8*]', '[16*]c1ccccc1', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[14*]c1ccc([14*])o1', '[8*]CO'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[6*]C(=O)CC[8*]', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[8*]CO', '[14*]c1ccc([14*])o1', ['8', '14']], ['[6*]C(=O)CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCOc1cc(/C=N\Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc([N+](=O)[O-])cc2)ccc1O | {
"ESOL (logS)": -9.118091,
"LogP": 1.9404999999999997,
"Molecular Weight": 493.48000000000025,
"QED": 0.2140057125629849
} | C23H23N7O6 | ['[4*]CC', '[3*]O[3*]', '[9*]n1c(N/N=C\\c2ccc(O)c([16*])c2)nc2c1c(=O)n(C)c(=O)n2C', '[8*]C[8*]', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[9*]n1c(N/N=C\\c2ccc(O)c([16*])c2)nc2c1c(=O)n(C)c(=O)n2C', ['3', '16']], ['[8*]C[8*]', '[9*]n1c(N/N=C\\c2ccc(O)c([16*])c2)nc2c1c(=O)n(C)c(=O)n2C', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc([N+](=O)[O-])cc1', ['8', '16']]] |
O=C1CSC(c2c(Cl)cccc2Cl)N1CC12CC3CC(CC(C3)C1)C2 | {
"ESOL (logS)": -8.029368600000005,
"LogP": 5.783800000000005,
"Molecular Weight": 396.3830000000003,
"QED": 0.6452010889055411
} | C20H23Cl2NOS | ['[10*]N1C(=O)CSC1[13*]', '[16*]c1c(Cl)cccc1Cl', '[8*]C[8*]', '[15*]C12CC3CC(CC(C3)C1)C2'] | [['[8*]C[8*]', '[10*]N1C(=O)CSC1[13*]', ['8', '10']], ['[8*]C[8*]', '[15*]C12CC3CC(CC(C3)C1)C2', ['8', '15']], ['[10*]N1C(=O)CSC1[13*]', '[16*]c1c(Cl)cccc1Cl', ['13', '16']]] |
COc1ccc(C(=O)Nc2nnc(SCC(=O)NC3CCCC3)s2)c(OC)c1 | {
"ESOL (logS)": -9.583553400000001,
"LogP": 2.958500000000001,
"Molecular Weight": 422.5320000000002,
"QED": 0.4979521969461005
} | C18H22N4O4S2 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CCCC1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[5*]N[5*]', '[15*... |
O=C(NC(NC(=S)Nc1c(Cl)cc(Cl)cc1Cl)C(Cl)(Cl)Cl)OCc1ccccc1 | {
"ESOL (logS)": -10.598006000000002,
"LogP": 6.555900000000002,
"Molecular Weight": 536.0950000000003,
"QED": 0.229920997107717
} | C17H13Cl6N3O2S | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C([4*])C(Cl)(Cl)Cl', '[5*]NC(=S)N[5*]', '[16*]c1c(Cl)cc(Cl)cc1Cl', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C([4*])C(Cl)(Cl)Cl', '[5*]N[5*]', ['4', '5']], ['[4*]C([4*])C(Cl)(Cl)Cl', '[5*]NC(=S)N[5*]', ['4', '5']], ['[5*]NC(=S)N[5*]', '[16*]c1c(Cl)cc(Cl)cc1Cl', ['5', '16']], ['[4*]C[8*]', '[16... |
CC1(C)CCC[C@@]2(C)[C@H]1C(=O)C(O)=C(C=O)[C@@H]2/C=C/c1ccoc1 | {
"ESOL (logS)": -6.497368600000002,
"LogP": 4.335300000000004,
"Molecular Weight": 328.4080000000001,
"QED": 0.8383728545467264
} | C20H24O4 | ['[7*]=C[C@H]1C(C=O)=C(O)C(=O)[C@H]2C(C)(C)CCC[C@]12C', '[7*]=Cc1ccoc1'] | [['[7*]=C[C@H]1C(C=O)=C(O)C(=O)[C@H]2C(C)(C)CCC[C@]12C', '[7*]=Cc1ccoc1', ['7', '7']]] |
CNC(=O)Nc1ccc(NC(=O)CCCc2nc(C)no2)cc1 | {
"ESOL (logS)": -7.0367174,
"LogP": 2.09072,
"Molecular Weight": 317.349,
"QED": 0.7555455863878853
} | C15H19N5O3 | ['[5*]NC', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)CCC[8*]', '[14*]c1nc(C)no1'] | [['[1*]C([1*])=O', '[5*]NC', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)CCC[8*]', '[14*]c1nc(C)no1', ['8', '14']]] |
CC(C)c1nc(CNC(C)c2cccnc2)cs1 | {
"ESOL (logS)": -7.043391800000001,
"LogP": 3.5123000000000024,
"Molecular Weight": 261.394,
"QED": 0.8946613118217077
} | C14H19N3S | ['[8*]C(C)C', '[14*]c1csc([14*])n1', '[4*]C[8*]', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1cccnc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[8*]C(C)C', '[14*]c1csc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[4*]C([8*])C', '[16*]c1cccnc1', ['8', '16']]] |
Clc1cccc(-c2ccnc3nc(-n4cccc4)nn23)c1 | {
"ESOL (logS)": -4.861846600000002,
"LogP": 3.235400000000003,
"Molecular Weight": 295.733,
"QED": 0.570247754401728
} | C15H10ClN5 | ['[16*]c1cccc(Cl)c1', '[14*]c1nc2nccc([14*])n2n1', '[9*]n1cccc1'] | [['[9*]n1cccc1', '[14*]c1nc2nccc([14*])n2n1', ['9', '14']], ['[14*]c1nc2nccc([14*])n2n1', '[16*]c1cccc(Cl)c1', ['14', '16']]] |
Cc1ccc(C(=O)N2CCC3(CCC(=O)N(C(C)C)C3)CC2)c(O)c1 | {
"ESOL (logS)": -5.052527600000002,
"LogP": 2.9538200000000012,
"Molecular Weight": 344.45500000000015,
"QED": 0.8971608938395514
} | C20H28N2O3 | ['[16*]c1ccc(C)cc1O', '[1*]C([6*])=O', '[5*]N1CCC2(CCC(=O)N([10*])C2)CC1', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N1CCC2(CCC(=O)N([10*])C2)CC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1O', ['6', '16']], ['[8*]C(C)C', '[5*]N1CCC2(CCC(=O)N([10*])C2)CC1', ['8', '10']]] |
O=C(CCc1c[nH]c2ccccc12)N1CCOCC1C1CC1 | {
"ESOL (logS)": -6.176870200000001,
"LogP": 2.7379000000000007,
"Molecular Weight": 298.386,
"QED": 0.94307773155478
} | C18H22N2O2 | ['[1*]C(=O)CC[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N1CCOCC1[13*]', '[15*]C1CC1'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCOCC1[13*]', ['1', '5']], ['[1*]C(=O)CC[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']], ['[5*]N1CCOCC1[13*]', '[15*]C1CC1', ['13', '15']]] |
CCCNP1(=S)OCc2ccccc2O1 | {
"ESOL (logS)": -5.0806726,
"LogP": 2.819700000000001,
"Molecular Weight": 243.26799999999997,
"QED": 0.8268523328735657
} | C10H14NO2PS | ['CCCNP1(=S)OCc2ccccc2O1'] | [] |
CC1=C(C(N)=O)[C@H](c2ccc(Cl)c(Cl)c2)n2nc(-c3ccccc3)nc2N1 | {
"ESOL (logS)": -6.6161108,
"LogP": 4.026100000000001,
"Molecular Weight": 400.26900000000006,
"QED": 0.6953865017749571
} | C19H15Cl2N5O | ['[14*]c1nc2n(n1)[C@@H](c1ccc(Cl)c(Cl)c1)C(C(N)=O)=C(C)N2', '[16*]c1ccccc1'] | [['[14*]c1nc2n(n1)[C@@H](c1ccc(Cl)c(Cl)c1)C(C(N)=O)=C(C)N2', '[16*]c1ccccc1', ['14', '16']]] |
CCC(C)NC(=O)CSc1nc2ccccc2c(=O)n1CC(C)O | {
"ESOL (logS)": -7.782610200000001,
"LogP": 1.7841,
"Molecular Weight": 349.45600000000013,
"QED": 0.5879637312401276
} | C17H23N3O3S | ['[4*]C(C)CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1c([14*])nc2ccccc2c1=O', '[8*]CC(C)O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]CC(C)O', '[9*]n1c([14*])nc2ccccc2c1=O', ['8', '9']], ['[11*]S[11*]', '[9*]n1c([14*])nc2ccccc2c1=O', ['11', '14']]] |
Cc1c(S(=O)(=O)Nc2cccc(C(=O)OCCn3cccc3)c2)sc2ccc(Cl)cc12 | {
"ESOL (logS)": -10.856068800000003,
"LogP": 5.322420000000004,
"Molecular Weight": 474.99100000000004,
"QED": 0.36745815054742753
} | C22H19ClN2O4S2 | ['[12*]S(=O)(=O)c1sc2ccc(Cl)cc2c1C', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC[8*]', '[9*]n1cccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1sc2ccc(Cl)cc2c1C', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]CC[8*]', '[9*]n1cccc1', ['8', '9']]] |
CC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCCCC2)=C(C)N1 | {
"ESOL (logS)": -9.356971400000003,
"LogP": 2.3070999999999993,
"Molecular Weight": 441.5320000000004,
"QED": 0.3223339201179269
} | C23H31N5O4 | ['[1*]C(=O)C1=C(C)NC(C)=C(C(N)=O)C1[15*]', '[16*]c1ccc([N+](=O)[O-])cc1', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCCCC1'] | [['[1*]C(=O)C1=C(C)NC(C)=C(C(N)=O)C1[15*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCCCC1', ['4', '5']], ['[1*]C(=O)C1=C(C)NC(C)=C(C(N)=O)C1[15*]', '[16*]c1ccc([N+](=O)[O-])cc1', ['15', '16']]] |
Cc1ccc(-c2cc(CCC(=O)Oc3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)nn2-c2ccc(Cl)nn2)cc1 | {
"ESOL (logS)": -13.701128200000003,
"LogP": 7.640420000000005,
"Molecular Weight": 578.978,
"QED": 0.13901795685679436
} | C30H22ClF3N4O3 | ['[16*]c1ccc(C)cc1', '[9*]n1nc([14*])cc1[14*]', '[1*]C(=O)CC[8*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F', '[14*]c1ccc(Cl)nn1'] | [['[1*]C(=O)CC[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)CC[8*]', '[9*]n1nc([14*])cc1[14*]', ['8', '14']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], [... |
N#Cc1ccc(-c2noc(CCc3cccc(F)c3F)n2)nc1 | {
"ESOL (logS)": -6.3381382,
"LogP": 3.0666800000000007,
"Molecular Weight": 312.279,
"QED": 0.7397685412183808
} | C16H10F2N4O | ['[14*]c1ccc(C#N)cn1', '[14*]c1noc([14*])n1', '[8*]CC[8*]', '[16*]c1cccc(F)c1F'] | [['[8*]CC[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]CC[8*]', '[16*]c1cccc(F)c1F', ['8', '16']], ['[14*]c1ccc(C#N)cn1', '[14*]c1noc([14*])n1', ['14', '14']]] |
CCSc1nnc(CCNS(=O)(=O)c2ccc(C(C)=O)cc2)n1C | {
"ESOL (logS)": -8.556541800000002,
"LogP": 1.6507000000000003,
"Molecular Weight": 368.48400000000015,
"QED": 0.5623827402571179
} | C15H20N4O3S2 | ['[4*]CC', '[11*]S[11*]', '[14*]c1nnc([14*])n1C', '[4*]CC[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[6*]C(C)=O'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[6*]C(C)=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['6', '16']], ['[4*]CC[8*]', '[14*]c1nnc([14*])n1C', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1C', ['11', '14']]] |
CC(=O)N1CCN(C(=O)NCc2ccc(Cl)s2)CC1 | {
"ESOL (logS)": -4.045529800000001,
"LogP": 1.7752000000000001,
"Molecular Weight": 301.7990000000001,
"QED": 0.9050400586815113
} | C12H16ClN3O2S | ['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccc(Cl)s1'] | [['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccc(Cl)s1', ['8', '14']]] |
O=C1CCc2cc(OC(=O)Cc3cccc(F)c3F)ccc2N1 | {
"ESOL (logS)": -5.651692200000001,
"LogP": 2.997600000000001,
"Molecular Weight": 317.291,
"QED": 0.6992341471033671
} | C17H13F2NO3 | ['[16*]c1ccc2c(c1)CCC(=O)N2', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[16*]c1cccc(F)c1F'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)CCC(=O)N2', ['3', '16']], ['[1*]C(=O)C[8*]', '[16*]c1cccc(F)c1F', ['8', '16']]] |
C=C1C(C)=C(C#N)C(=O)N1C1CCCc2ccccc21 | {
"ESOL (logS)": -4.140621000000001,
"LogP": 3.2599800000000023,
"Molecular Weight": 264.328,
"QED": 0.7810792116139275
} | C17H16N2O | ['C=C1C(C)=C(C#N)C(=O)N1C1CCCc2ccccc21'] | [] |
COCC(C)NC(=O)c1ccccc1Cc1ccccc1 | {
"ESOL (logS)": -7.755423200000001,
"LogP": 3.0421000000000014,
"Molecular Weight": 283.37100000000004,
"QED": 0.8846226286652441
} | C18H21NO2 | ['[3*]OC', '[4*]CC([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC([4*])C', ['3', '4']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[8*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(c1ccncc1F)C(O)(Cn1cncn1)c1ccc(F)cc1F | {
"ESOL (logS)": -7.056230600000001,
"LogP": 2.781900000000001,
"Molecular Weight": 348.32800000000003,
"QED": 0.7701007723238212
} | C17H15F3N4O | ['[8*]CC([8*])(O)C([8*])C', '[16*]c1ccncc1F', '[9*]n1cncn1', '[16*]c1ccc(F)cc1F'] | [['[8*]CC([8*])(O)C([8*])C', '[9*]n1cncn1', ['8', '9']], ['[8*]CC([8*])(O)C([8*])C', '[16*]c1ccncc1F', ['8', '16']], ['[8*]CC([8*])(O)C([8*])C', '[16*]c1ccc(F)cc1F', ['8', '16']]] |
Cc1nnc(SCC(=O)N(C)c2ccccc2)n(N)c1=O | {
"ESOL (logS)": -4.4270912000000004,
"LogP": 0.41562,
"Molecular Weight": 305.3630000000001,
"QED": 0.649509345362678
} | C13H15N5O2S | ['[14*]c1nnc(C)c(=O)n1N', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N([5*])C', '[16*]c1ccccc1', ['5', '16']], ['[11*]S[11*]', '[14*]c1nnc(C)c(=O)n1N', ['11', '14']]] |
COc1cc(NC(C)CCCN)c2nccc(C)c2c1OCCCCCCCCCc1ccccc1.O=C(O)/C=C/C(=O)O | {
"ESOL (logS)": -21.450036000000008,
"LogP": 7.155120000000006,
"Molecular Weight": 607.7920000000006,
"QED": 0.0824146440645562
} | C35H49N3O6 | ['[3*]OC', '[16*]c1cc([16*])c2nccc(C)c2c1[16*]', '[5*]N[5*]', '[4*]C(C)CCCN', '[3*]O[3*]', '[4*]CCCCCCCCC[8*]', '[16*]c1ccccc1', '[7*]=CC(=O)O', '[7*]=CC(=O)O'] | [['[3*]O[3*]', '[4*]CCCCCCCCC[8*]', ['3', '4']], ['[3*]OC', '[16*]c1cc([16*])c2nccc(C)c2c1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc([16*])c2nccc(C)c2c1[16*]', ['3', '16']], ['[4*]C(C)CCCN', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])c2nccc(C)c2c1[16*]', ['5', '16']], ['[7*]=CC(=O)O', '[7*]=CC(=O)O', ... |
O=C(c1cccc2ccccc12)N1C2CCC1COC2 | {
"ESOL (logS)": -3.8966496,
"LogP": 2.8432000000000004,
"Molecular Weight": 267.328,
"QED": 0.7948452476696302
} | C17H17NO2 | ['[1*]C([6*])=O', '[16*]c1cccc2ccccc12', '[5*]N1C2CCC1COC2'] | [['[1*]C([6*])=O', '[5*]N1C2CCC1COC2', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cccc2ccccc12', ['6', '16']]] |
Clc1ccccc1OCCNCCCOc1ccccc1 | {
"ESOL (logS)": -10.511816000000001,
"LogP": 3.7775000000000025,
"Molecular Weight": 305.80499999999995,
"QED": 0.7152686077067409
} | C17H20ClNO2 | ['[16*]c1ccccc1Cl', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[4*]CCC[4*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1Cl', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']]] |
CCc1cccc(OCC2CN(c3ccccc3)C(=O)O2)c1 | {
"ESOL (logS)": -7.487110800000002,
"LogP": 3.6532000000000027,
"Molecular Weight": 297.35400000000004,
"QED": 0.845231504993995
} | C18H19NO3 | ['[8*]CC', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]C[8*]', '[10*]N1CC([13*])OC1=O', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[10*]N1CC([13*])OC1=O', ['8', '13']], ['[8*]CC', '[16*]c1cccc([16*])c1', ['8', '16']], ['[10*]N1CC([13*])OC1=O', '[16*]c1ccccc1', ['10', '16']]] |
COC(=O)CNC(=O)c1[nH]c(C)c(C(=O)OC(C)C)c1C | {
"ESOL (logS)": -5.607912799999999,
"LogP": 1.0995399999999997,
"Molecular Weight": 296.32300000000004,
"QED": 0.7929215122434776
} | C14H20N2O5 | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1[nH]c(C)c([16*])c1C', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C(C)C'] | [['[1*]C(=O)C[4*]', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1[nH]c(C)c([16*])c1C', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1[nH]c(C)c([16*])... |
Cc1nn(C(C)C(=O)NCc2ccc(Cl)cc2)c2ccccc12 | {
"ESOL (logS)": -7.010030600000002,
"LogP": 3.8755200000000025,
"Molecular Weight": 327.81500000000005,
"QED": 0.7902315600755903
} | C18H18ClN3O | ['[9*]n1nc(C)c2ccccc21', '[1*]C(=O)C([8*])C', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C([8*])C', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([8*])C', '[9*]n1nc(C)c2ccccc21', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
CCCc1ccc(OC(=O)[C@@H]2CCO[C@H]2C)cc1 | {
"ESOL (logS)": -6.012381400000001,
"LogP": 2.969500000000002,
"Molecular Weight": 248.32199999999995,
"QED": 0.60675129442676
} | C15H20O3 | ['[8*]CCC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C([6*])=O', '[15*][C@@H]1CCO[C@H]1C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[15*][C@@H]1CCO[C@H]1C', ['6', '15']], ['[8*]CCC', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=C(CN1CCCCC1)Nc1ccc2nc3n(c(=O)c2c1)CCc1c-3[nH]c2ccccc12 | {
"ESOL (logS)": -6.469488600000003,
"LogP": 3.5253000000000023,
"Molecular Weight": 427.50800000000027,
"QED": 0.52406517200189
} | C25H25N5O2 | ['[1*]C(=O)C[4*]', '[5*]N1CCCCC1', '[5*]N[5*]', '[16*]c1ccc2nc3n(c(=O)c2c1)CCc1c-3[nH]c2ccccc12'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCCC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2nc3n(c(=O)c2c1)CCc1c-3[nH]c2ccccc12', ['5', '16']]] |
COc1ccc(-c2nc(CC(=O)Nc3ccccc3Cl)no2)cc1 | {
"ESOL (logS)": -7.530648000000001,
"LogP": 3.5798000000000023,
"Molecular Weight": 343.77000000000004,
"QED": 0.765766941413401
} | C17H14ClN3O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1noc([14*])n1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1Cl', ['5', '16']], ['[1*]C(=O)C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1c(NC(C)c2ccco2)cccc1S(N)(=O)=O | {
"ESOL (logS)": -5.6595314,
"LogP": 2.4085199999999998,
"Molecular Weight": 280.34900000000005,
"QED": 0.9001876174967669
} | C13H16N2O3S | ['[16*]c1cccc(S(N)(=O)=O)c1C', '[5*]N[5*]', '[4*]C([8*])C', '[14*]c1ccco1'] | [['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(S(N)(=O)=O)c1C', ['5', '16']], ['[4*]C([8*])C', '[14*]c1ccco1', ['8', '14']]] |
O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)Nc1ncccc1F | {
"ESOL (logS)": -7.873323800000001,
"LogP": 3.717200000000002,
"Molecular Weight": 406.3690000000001,
"QED": 0.523872588428551
} | C22H15FN2O5 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[14*]c1cc(=O)c2c(O)cc([16*])cc2o1', '[16*]c1ccccc1', '[5*]N[5*]', '[14*]c1ncccc1F'] | [['[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(=O)c2c(O)cc([16*])cc2o1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncccc1F', ['5', '14']], ['[14*]c1cc(=O)c2c(O)cc([16*])cc2o1', '[16*]c1ccccc1', ['14', '16']]] |
Cc1nc(-c2c[nH]c(C(=O)Nc3nc(C(C)C)cs3)c2)cs1 | {
"ESOL (logS)": -7.0948714000000015,
"LogP": 4.278820000000002,
"Molecular Weight": 332.454,
"QED": 0.7489280576954362
} | C15H16N4OS2 | ['[14*]c1csc(C)n1', '[14*]c1cc([16*])c[nH]1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c[nH]1', ['6', '14']], ['[8*]C(C)C', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc(C)n1', '[14*]c1cc([16*])c[nH]1', ['14', '16']]] |
O=C(NNc1nc(Cl)nc(Cl)n1)c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1 | {
"ESOL (logS)": -7.915825800000002,
"LogP": 4.631800000000002,
"Molecular Weight": 450.28900000000016,
"QED": 0.3447338311991533
} | C21H13Cl2N7O | ['[6*]C(=O)NNc1nc(Cl)nc(Cl)n1', '[14*]c1cc2c([nH]c3ccccc32)c([14*])n1', '[16*]c1ccccc1'] | [['[6*]C(=O)NNc1nc(Cl)nc(Cl)n1', '[14*]c1cc2c([nH]c3ccccc32)c([14*])n1', ['6', '14']], ['[14*]c1cc2c([nH]c3ccccc32)c([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
CNC(=O)c1cccc(OC(=O)c2nc3nc(C)cc(C)n3n2)c1 | {
"ESOL (logS)": -4.3805958,
"LogP": 1.3199400000000001,
"Molecular Weight": 325.32800000000003,
"QED": 0.5758724650468037
} | C16H15N5O3 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1nc2nc(C)cc(C)n2n1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1nc2nc(C)cc(C)n2n1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
COc1cccc(C(=O)N2CCCC(C(N)=O)C2)c1OC(F)F | {
"ESOL (logS)": -6.275036,
"LogP": 1.6340999999999999,
"Molecular Weight": 328.31499999999994,
"QED": 0.8906009956131071
} | C15H18F2N2O4 | ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[6*]C(N)=O', '[3*]OC(F)F'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC(F)F', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[6*]C(N)=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1[16*]', ['6', '16']]] |
Cn1cc(CCC(=O)NCCc2nc(C3CCCCC3)cs2)cn1 | {
"ESOL (logS)": -8.798254,
"LogP": 3.2158000000000015,
"Molecular Weight": 346.50000000000006,
"QED": 0.8372650348524315
} | C18H26N4OS | ['[16*]c1cnn(C)c1', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1csc([14*])n1', '[15*]C1CCCCC1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[1*]C(=O)CC[8*]', '[16*]c1cnn(C)c1', ['8', '16']], ['[14*]c1csc([14*])n1', '[15*]C1CCCCC1', ['14', '15']]] |
C=CCNC(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1 | {
"ESOL (logS)": -7.437689400000001,
"LogP": 3.5081000000000016,
"Molecular Weight": 314.772,
"QED": 0.829736206136732
} | C17H15ClN2O2 | ['[4*]CC=C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1', ['6', '16']]] |
Cc1ccc(C)c2sc(NCCCN3CCOCC3)nc12 | {
"ESOL (logS)": -6.957595600000001,
"LogP": 3.047340000000001,
"Molecular Weight": 305.44700000000006,
"QED": 0.8616556054939536
} | C16H23N3OS | ['[14*]c1nc2c(C)ccc(C)c2s1', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCOCC1'] | [['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2c(C)ccc(C)c2s1', ['5', '14']]] |
CNS(=O)(=O)c1cccc(CNc2ccc(C(F)(F)F)nn2)c1 | {
"ESOL (logS)": -6.495098799999999,
"LogP": 2.0156,
"Molecular Weight": 346.334,
"QED": 0.8652697266600825
} | C13H13F3N4O2S | ['[5*]NC', '[12*]S(=O)(=O)c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1ccc([14*])nn1', '[8*]C(F)(F)F'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]NC', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[5*]N[5*]', '[14*]c1ccc([14*])nn1', ['5', '14']], ['[8*]C(F)(F)F', '[14*]c1ccc([14*])nn1', ['8', '14']], ['[4*]C[8*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['8', '16']]] |
O=S(=O)(Cc1ccccc1)N1CCN(c2cnccn2)CC1 | {
"ESOL (logS)": -5.155110400000001,
"LogP": 1.1286,
"Molecular Weight": 318.4020000000001,
"QED": 0.8452496519830521
} | C15H18N4O2S | ['[8*]CS([12*])(=O)=O', '[16*]c1ccccc1', '[5*]N1CCN([5*])CC1', '[14*]c1cnccn1'] | [['[5*]N1CCN([5*])CC1', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[5*]N1CCN([5*])CC1', '[14*]c1cnccn1', ['5', '14']], ['[8*]CS([12*])(=O)=O', '[16*]c1ccccc1', ['8', '16']]] |
CC(=O)N1CCN(C(=O)C2CC(=O)N(Cc3ccco3)C2)CC1 | {
"ESOL (logS)": -3.9768822000000013,
"LogP": 0.31880000000000064,
"Molecular Weight": 319.36100000000016,
"QED": 0.8040188984556073
} | C16H21N3O4 | ['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', '[8*]C[8*]', '[14*]c1ccco1'] | [['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[8*]C[8*]', '[10*]N1CC([15*])CC1=O', ['8', '10']], ['[8*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1sc2cccc(F)c2c1C | {
"ESOL (logS)": -8.245438600000004,
"LogP": 3.630620000000002,
"Molecular Weight": 464.54000000000013,
"QED": 0.6233940922165885
} | C21H21FN2O5S2 | ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', '[5*]N1CCOCC1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1sc2cccc(F)c2c1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N1CCOCC1', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1sc2cccc(F)c2c1C', ['6', '14']]] |
O=C(NCCCNc1ncccn1)c1ccccc1F | {
"ESOL (logS)": -6.7487048,
"LogP": 1.8476999999999995,
"Molecular Weight": 274.29900000000004,
"QED": 0.7888557511338298
} | C14H15FN4O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N[5*]', '[14*]c1ncccn1', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncccn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1F', ['6', '16']]] |
COc1ccc(/C=C/C(=O)c2cc3c(cc2C)C(C)(C)CCC3(C)C)cc1 | {
"ESOL (logS)": -8.852274200000005,
"LogP": 6.248720000000007,
"Molecular Weight": 362.51300000000015,
"QED": 0.47457949887968437
} | C25H30O2 | ['[3*]OC', '[7*]=Cc1ccc([16*])cc1', '[6*]C(=O)C=[7*]', '[16*]c1cc2c(cc1C)C(C)(C)CCC2(C)C'] | [['[3*]OC', '[7*]=Cc1ccc([16*])cc1', ['3', '16']], ['[6*]C(=O)C=[7*]', '[16*]c1cc2c(cc1C)C(C)(C)CCC2(C)C', ['6', '16']], ['[7*]=Cc1ccc([16*])cc1', '[6*]C(=O)C=[7*]', ['7', '7']]] |
O=C(COC1CCCC1)N1C[C@@H]2CN(Cc3ccoc3)CCO[C@@H]2C1 | {
"ESOL (logS)": -6.566086600000001,
"LogP": 1.8979999999999997,
"Molecular Weight": 348.44300000000015,
"QED": 0.8134293363720306
} | C19H28N2O4 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[15*]C1CCCC1', '[5*]N1CCO[C@@H]2CN([5*])C[C@@H]2C1', '[4*]C[8*]', '[16*]c1ccoc1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCO[C@@H]2CN([5*])C[C@@H]2C1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[15*]C1CCCC1', ['3', '15']], ['[4*]C[8*]', '[5*]N1CCO[C@@H]2CN([5*])C[C@@H]2C1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccoc1', ['8', '16']]] |
O=C(CCN1CCN(CCO)CC1)Nc1ccc(Br)cc1 | {
"ESOL (logS)": -6.967024799999999,
"LogP": 1.3876,
"Molecular Weight": 356.264,
"QED": 0.8089831870551636
} | C15H22BrN3O2 | ['[1*]C(=O)CC[4*]', '[5*]N1CCN([5*])CC1', '[4*]CCO', '[5*]N[5*]', '[16*]c1ccc(Br)cc1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CCO', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Br)cc1', ['5', '16']]] |
COC(=O)c1cc(CC2SC(=O)NC2=O)ccc1OCCN(C)C(=O)CCCCC1CCCCC1 | {
"ESOL (logS)": -14.058299800000004,
"LogP": 4.345200000000004,
"Molecular Weight": 504.64900000000057,
"QED": 0.33356010822659976
} | C26H36N2O6S | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', '[8*]C[8*]', '[13*]C1SC(=O)NC1=O', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N([5*])C', '[1*]C(=O)CCCC[8*]', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)CCCC[8*]', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[8*]C[8*]', '[13*]... |
CCC(C)NC(=O)Cn1c(=O)n(C)c(=O)c2ccccc21 | {
"ESOL (logS)": -4.585264,
"LogP": 0.6149000000000004,
"Molecular Weight": 289.335,
"QED": 0.8962296147128193
} | C15H19N3O3 | ['[4*]C(C)CC', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1c(=O)n(C)c(=O)c2ccccc21'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)n(C)c(=O)c2ccccc21', ['8', '9']]] |
CC1=NC(=S)N(n2c(CCl)nc3ccccc3c2=O)C(=O)C1/N=N/c1ccccc1 | {
"ESOL (logS)": -7.271614000000002,
"LogP": 3.511800000000002,
"Molecular Weight": 438.9000000000002,
"QED": 0.35371181610190194
} | C20H15ClN6O2S | ['[14*]c1nc2ccccc2c(=O)n1N1C(=O)C(/N=N/c2ccccc2)C(C)=NC1=S', '[8*]CCl'] | [['[8*]CCl', '[14*]c1nc2ccccc2c(=O)n1N1C(=O)C(/N=N/c2ccccc2)C(C)=NC1=S', ['8', '14']]] |
CC(C)C(=O)N(C)C1CN[C@H](C(=O)N2CC[C@H](c3ccccc3)C2)[C@@H](C(=O)NO)C1 | {
"ESOL (logS)": -6.204906400000002,
"LogP": 0.9690000000000014,
"Molecular Weight": 416.5220000000001,
"QED": 0.490417986605525
} | C22H32N4O4 | ['[1*]C(=O)C(C)C', '[5*]N([5*])C', '[13*][C@H]1NCC([15*])C[C@@H]1[15*]', '[1*]C([6*])=O', '[5*]N1CC[C@H]([15*])C1', '[16*]c1ccccc1', '[6*]C(=O)NO'] | [['[1*]C(=O)C(C)C', '[5*]N([5*])C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CC[C@H]([15*])C1', ['1', '5']], ['[5*]N([5*])C', '[13*][C@H]1NCC([15*])C[C@@H]1[15*]', ['5', '15']], ['[1*]C([6*])=O', '[13*][C@H]1NCC([15*])C[C@@H]1[15*]', ['6', '13']], ['[6*]C(=O)NO', '[13*][C@H]1NCC([15*])C[C@@H]1[15*]', ['6', '15']], ['[5*]N... |
Cc1cc(C(=O)CSc2nncn2C)c(C)n1C(C)C | {
"ESOL (logS)": -6.714213800000001,
"LogP": 2.789340000000001,
"Molecular Weight": 292.4080000000001,
"QED": 0.6279083781936837
} | C14H20N4OS | ['[9*]n1c(C)cc([16*])c1C', '[4*]CC([6*])=O', '[11*]S[11*]', '[14*]c1nncn1C', '[8*]C(C)C'] | [['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[9*]n1c(C)cc([16*])c1C', ['6', '16']], ['[8*]C(C)C', '[9*]n1c(C)cc([16*])c1C', ['8', '9']], ['[11*]S[11*]', '[14*]c1nncn1C', ['11', '14']]] |
CC[C@H](O)CC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | {
"ESOL (logS)": -9.391374600000002,
"LogP": 2.3646000000000003,
"Molecular Weight": 430.5930000000003,
"QED": 0.6593572860080008
} | C24H38N4O3 | ['[1*]C(=O)C[C@@H](O)CC', '[5*]N[5*]', '[15*][C@H]1CC[C@H]([15*])CC1', '[4*]CC[8*]', '[5*]N1CCN([5*])CC1', '[14*]c1nccc2c1CCO2'] | [['[1*]C(=O)C[C@@H](O)CC', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1nccc2c1CCO2', ['5', '14']], ['[5*]N[5*]', '[15*][C@H]1CC[C@H]([15*])CC1', ['5', '15']], ['[4*]CC[8*]', '[15*][C@H]1CC[C@H]([15*])CC1', ['8', '15']]] |
COc1ccc(-c2nc(C(C)C)c(CO)s2)cc1OC | {
"ESOL (logS)": -7.132095600000001,
"LogP": 3.4430000000000023,
"Molecular Weight": 293.38800000000003,
"QED": 0.9171523571780368
} | C15H19NO3S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[14*]c1nc([14*])c([14*])s1', '[8*]C(C)C', '[8*]CO', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[8*]C(C)C', '[14*]c1nc([14*])c([14*])s1', ['8', '14']], ['[8*]CO', '[14*]c1nc([14*])c([14*])s1', ['8', '14']], ['[14*]c1nc([14*])c([14*])s1', '[16*]c1ccc([16*])c([16*])c1', ['14', '16']]] |
c1ccc(CNc2ccc(OC[C@H]3CCCN3)cc2)cc1 | {
"ESOL (logS)": -7.8613844,
"LogP": 3.4295000000000018,
"Molecular Weight": 282.38699999999994,
"QED": 0.8513587705104636
} | C18H22N2O | ['[16*]c1ccccc1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[13*][C@H]1CCCN1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[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']], ['[4*]C[8*]', '[13*][C@H]1CCCN1', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
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