smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Clc1ccc(C2=CCc3cc(Br)cnc3O2)cc1Cl | {
"ESOL (logS)": -5.891557800000002,
"LogP": 5.126900000000002,
"Molecular Weight": 357.0340000000001,
"QED": 0.7063697000942347
} | C14H8BrCl2NO | ['Clc1ccc(C2=CCc3cc(Br)cnc3O2)cc1Cl'] | [] |
CCC(C)N(C)C(=O)Cc1csc(-c2ccccn2)n1 | {
"ESOL (logS)": -6.9631398,
"LogP": 3.004500000000001,
"Molecular Weight": 289.404,
"QED": 0.8497421859312564
} | C15H19N3OS | ['[4*]C(C)CC', '[5*]N([5*])C', '[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', '[14*]c1ccccn1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C(C)CC', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[14*]c1ccccn1', ['14', '14']]] |
COC(=O)CCCCNC(=O)Nc1cc(Cl)cc(Cl)c1 | {
"ESOL (logS)": -8.107631600000001,
"LogP": 3.4582000000000015,
"Molecular Weight": 319.1880000000001,
"QED": 0.6231551002498373
} | C13H16Cl2N2O3 | ['[3*]OC', '[1*]C(=O)CCCC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cc(Cl)cc(Cl)c1'] | [['[1*]C(=O)CCCC[4*]', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(Cl)cc(Cl)c1', ['5', '16']]] |
O=C(NCc1ccc(Cn2ccccc2=O)cc1)NC1CCCCC1 | {
"ESOL (logS)": -7.222476800000003,
"LogP": 3.028500000000002,
"Molecular Weight": 339.43900000000025,
"QED": 0.8793840374217409
} | C20H25N3O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[9*]n1ccccc1=O', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[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*]C1CCCCC1', ['5', '15']], ['[8*]C[8*]', '[9*]n1ccccc1=O', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']... |
CC(=O)NC(C)C(=O)Nc1ccc(Br)cc1C | {
"ESOL (logS)": -5.049832199999999,
"LogP": 2.2206200000000003,
"Molecular Weight": 299.168,
"QED": 0.898855095640179
} | C12H15BrN2O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[16*]c1ccc(Br)cc1C'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Br)cc1C', ['5', '16']]] |
CCC1Cc2cc(O)ccc2C2=C1c1ccc(O)cc1CC2CC | {
"ESOL (logS)": -6.301794400000004,
"LogP": 5.173200000000005,
"Molecular Weight": 320.43200000000013,
"QED": 0.800815319574839
} | C22H24O2 | ['[8*]CC', '[15*]C1Cc2cc(O)ccc2C2=C1c1ccc(O)cc1CC2[15*]', '[8*]CC'] | [['[8*]CC', '[15*]C1Cc2cc(O)ccc2C2=C1c1ccc(O)cc1CC2[15*]', ['8', '15']], ['[8*]CC', '[15*]C1Cc2cc(O)ccc2C2=C1c1ccc(O)cc1CC2[15*]', ['8', '15']]] |
COc1ccc(CNC2CCN(C)CC2)cc1-c1ccc(S(=O)(=O)NCc2ccccc2)c(F)c1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -12.720326600000003,
"LogP": 4.7969000000000035,
"Molecular Weight": 611.6580000000002,
"QED": 0.29869736993350965
} | C29H33F4N3O5S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[15*]C1CCN(C)CC1', '[12*]S(=O)(=O)c1ccc([16*])cc1F', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', 'O=C(O)C(F)(F)F'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1F', ['5', '12']], ['[5*]N[5*]', '[15*]C1CCN(C)CC1', ['5', '15']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[4*]C[8*]', ... |
Cc1cc2nc(N)n(Cc3cccc(Cl)c3)c2cc1C | {
"ESOL (logS)": -5.308158800000002,
"LogP": 3.9370400000000023,
"Molecular Weight": 285.7780000000001,
"QED": 0.7749672031189738
} | C16H16ClN3 | ['[9*]n1c(N)nc2cc(C)c(C)cc21', '[8*]C[8*]', '[16*]c1cccc(Cl)c1'] | [['[8*]C[8*]', '[9*]n1c(N)nc2cc(C)c(C)cc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
COCC(c1ccccn1)N(C)C(=O)c1ccc2sccc2c1 | {
"ESOL (logS)": -7.666090200000001,
"LogP": 3.756000000000003,
"Molecular Weight": 326.421,
"QED": 0.7168449950220066
} | C18H18N2O2S | ['[3*]OC', '[4*]CC([4*])[8*]', '[14*]c1ccccn1', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccc2sccc2c1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[4*]CC([4*])[8*]', ['3', '4']], ['[4*]CC([4*])[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2sccc2c1', ['6', '16']], ['[4*]CC([4*])[8*]', '[14*]c1ccccn1', ['8', '14']]] |
N=C(N)NC[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1ccc2ccccc2c1 | {
"ESOL (logS)": -8.346832700000002,
"LogP": 3.122770000000002,
"Molecular Weight": 402.49800000000016,
"QED": 0.43637626014410347
} | C24H26N4O2 | ['[5*]NC(=N)N', '[4*]C[8*]', '[5*]N1C[C@H]([15*])C[C@@H]1[13*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[1*]C([6*])=O', '[16*]c1ccc2ccccc2c1'] | [['[1*]C([6*])=O', '[5*]N1C[C@H]([15*])C[C@@H]1[13*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[5*]N1C[C@H]([15*])C[C@@H]1[13*]', ['3', '15']], ['[4*]C[8*]', '[5*]NC(=N)N', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2ccccc2c1', ['6', '16']], ['[4*]C[8*]', '[5*]N1C[C@H]([15*])C[C@@H]1[13*]', [... |
Cn1ccc(-c2cc(-c3ccc(C4CCCCO4)o3)c(C#N)c(N)n2)c1 | {
"ESOL (logS)": -6.304942600000001,
"LogP": 4.042580000000002,
"Molecular Weight": 348.40600000000006,
"QED": 0.7711709074666316
} | C20H20N4O2 | ['[16*]c1ccn(C)c1', '[14*]c1cc([16*])c(C#N)c(N)n1', '[14*]c1ccc([14*])o1', '[13*]C1CCCCO1'] | [['[13*]C1CCCCO1', '[14*]c1ccc([14*])o1', ['13', '14']], ['[14*]c1cc([16*])c(C#N)c(N)n1', '[16*]c1ccn(C)c1', ['14', '16']], ['[14*]c1ccc([14*])o1', '[14*]c1cc([16*])c(C#N)c(N)n1', ['14', '16']]] |
Cc1nc(C)c(C(C)NC(=O)CN(C)S(C)(=O)=O)s1 | {
"ESOL (logS)": -5.5596152,
"LogP": 0.8285399999999998,
"Molecular Weight": 305.425,
"QED": 0.8735849771430445
} | C11H19N3O3S2 | ['[14*]c1sc(C)nc1C', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[12*]S(C)(=O)=O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(C)(=O)=O', ['5', '12']], ['[4*]C([8*])C', '[14*]c1sc(C)nc1C', ['8', '14']]] |
CC(C)(C)c1ccc(C(c2ccn(-c3ccc(Cl)cc3)c2)n2ccnc2)cc1 | {
"ESOL (logS)": -8.964878000000002,
"LogP": 6.262400000000006,
"Molecular Weight": 389.93000000000006,
"QED": 0.40340590363838114
} | C24H24ClN3 | ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', '[8*]C([8*])[8*]', '[9*]n1ccc([16*])c1', '[16*]c1ccc(Cl)cc1', '[9*]n1ccnc1'] | [['[8*]C([8*])[8*]', '[9*]n1ccnc1', ['8', '9']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C([8*])[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C([8*])[8*]', '[9*]n1ccc([16*])c1', ['8', '16']], ['[9*]n1ccc([16*])c1', '[16*]c1ccc(Cl)cc1', ['9', '16']]] |
CCc1nc2ccccc2n1CC(=O)N(CC(N)=O)C1CCCC1 | {
"ESOL (logS)": -7.1549552,
"LogP": 1.8551999999999995,
"Molecular Weight": 328.4160000000001,
"QED": 0.878497781356882
} | C18H24N4O2 | ['[8*]CC', '[9*]n1c([14*])nc2ccccc21', '[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', '[4*]CC(N)=O', '[15*]C1CCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC(N)=O', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C(=O)C[8*]', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[8*]CC', '[9*]n1c([14*])nc2ccccc21', ['8', '14']]] |
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C | {
"ESOL (logS)": -5.251682200000004,
"LogP": 4.595200000000005,
"Molecular Weight": 318.5010000000001,
"QED": 0.7672110598231308
} | C21H34O2 | ['[6*]C(C)=O', '[15*][C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C'] | [['[6*]C(C)=O', '[15*][C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C', ['6', '15']]] |
CN(C)c1cc2c(cc1NC(=O)N1CCCC1CO)n(C)c(=O)n2C | {
"ESOL (logS)": -4.272905799999999,
"LogP": 0.9315999999999995,
"Molecular Weight": 347.41900000000004,
"QED": 0.8653538955227413
} | C17H25N5O3 | ['[5*]N(C)C', '[16*]c1cc2c(cc1[16*])n(C)c(=O)n2C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCC1[13*]', '[8*]CO'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[5*]N(C)C', '[16*]c1cc2c(cc1[16*])n(C)c(=O)n2C', ['5', '16']], ['[5*]N[5*]', '[16*]c1cc2c(cc1[16*])n(C)c(=O)n2C', ['5', '16']], ['[8*]CO', '[5*]N1CCCC1[13*]', ['8', '13']]] |
Cc1cnc(C(=O)N2CCCC(c3nccn3Cc3cscn3)C2)cn1 | {
"ESOL (logS)": -6.201344800000001,
"LogP": 2.506120000000001,
"Molecular Weight": 368.46600000000007,
"QED": 0.7070991956516327
} | C18H20N6OS | ['[14*]c1cnc(C)cn1', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[9*]n1ccnc1[14*]', '[8*]C[8*]', '[14*]c1cscn1'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cnc(C)cn1', ['6', '14']], ['[8*]C[8*]', '[9*]n1ccnc1[14*]', ['8', '9']], ['[8*]C[8*]', '[14*]c1cscn1', ['8', '14']], ['[9*]n1ccnc1[14*]', '[5*]N1CCCC([15*])C1', ['14', '15']]] |
CCC1CCCN(C(=O)NCCCN(CC)S(C)(=O)=O)C1 | {
"ESOL (logS)": -7.6751682,
"LogP": 1.4895999999999996,
"Molecular Weight": 319.47100000000006,
"QED": 0.7228548999993274
} | C14H29N3O3S | ['[8*]CC', '[5*]N1CCCC([15*])C1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N([5*])[5*]', '[4*]CC', '[12*]S(C)(=O)=O'] | [['[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[8*]CC', '[5*]N1CCCC([15*])C1', [... |
Cc1cc([C@@H](C)NC(=O)Cc2ccc(F)cc2F)c(C)s1 | {
"ESOL (logS)": -7.079877400000003,
"LogP": 4.0630400000000035,
"Molecular Weight": 309.38100000000003,
"QED": 0.9062884118394208
} | C16H17F2NOS | ['[16*]c1cc(C)sc1C', '[4*][C@@H]([8*])C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc(F)cc1F'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H]([8*])C', '[16*]c1cc(C)sc1C', ['8', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(F)cc1F', ['8', '16']]] |
CC(=O)c1ccc(NC(=O)C(CC(C)C)N2CCCCC2=O)cc1 | {
"ESOL (logS)": -8.115240600000002,
"LogP": 3.254900000000002,
"Molecular Weight": 330.42800000000005,
"QED": 0.8142404606975874
} | C19H26N2O3 | ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C([8*])CC(C)C', '[10*]N1CCCCC1=O'] | [['[1*]C(=O)C([8*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C(=O)C([8*])CC(C)C', '[10*]N1CCCCC1=O', ['8', '10']]] |
CC(C)c1c2ncn(Cc3ccccc3)c2nc(=O)n1Cc1ccccc1 | {
"ESOL (logS)": -7.834549000000002,
"LogP": 3.8130000000000024,
"Molecular Weight": 358.4450000000001,
"QED": 0.5450014844737899
} | C22H22N4O | ['[8*]C(C)C', '[9*]n1c([14*])c2ncn([9*])c2nc1=O', '[8*]C[8*]', '[16*]c1ccccc1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[9*]n1c([14*])c2ncn([9*])c2nc1=O', ['8', '9']], ['[8*]C[8*]', '[9*]n1c([14*])c2ncn([9*])c2nc1=O', ['8', '9']], ['[8*]C(C)C', '[9*]n1c([14*])c2ncn([9*])c2nc1=O', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc(Cn2c3c(c4cc(C)ccc4c2=O)C(O)c2ccccc2-3)cc1 | {
"ESOL (logS)": -6.897591000000002,
"LogP": 4.428920000000003,
"Molecular Weight": 383.44700000000006,
"QED": 0.5694357692056483
} | C25H21NO3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[9*]n1c2c(c3cc(C)ccc3c1=O)C(O)c1ccccc1-2'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]C[8*]', '[9*]n1c2c(c3cc(C)ccc3c1=O)C(O)c1ccccc1-2', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCOC(=O)c1c(CN2CCc3ccccc3C2)nc2ccccc2c1-c1ccccc1 | {
"ESOL (logS)": -9.446857600000005,
"LogP": 5.636800000000006,
"Molecular Weight": 422.52800000000013,
"QED": 0.3906468351890121
} | C28H26N2O2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1nc2ccccc2c([16*])c1[16*]', '[4*]C[8*]', '[5*]N1CCc2ccccc2C1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]C[8*]', '[5*]N1CCc2ccccc2C1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc2ccccc2c([16*])c1[16*]', ['6', '16']], ['[4*]C[8*]', '[14*]c1nc2ccccc2c([16*])c1[16*]', ['8', '14']], ['[14*]c1nc2ccccc2c([16*])c1[16*]', '[16*]c1ccccc1', ['16',... |
CC(C#N)C(=O)NCc1cccc(Br)c1 | {
"ESOL (logS)": -4.9199186,
"LogP": 2.2249800000000004,
"Molecular Weight": 267.126,
"QED": 0.9124594020305947
} | C11H11BrN2O | ['[1*]C(=O)C(C)C#N', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(Br)c1'] | [['[1*]C(=O)C(C)C#N', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc(Br)c1', ['8', '16']]] |
COC(=O)c1[nH]c2c(c1C)C(=O)CC(c1cc(OC)ccc1OC)C2 | {
"ESOL (logS)": -6.447910400000002,
"LogP": 3.039620000000002,
"Molecular Weight": 343.37900000000013,
"QED": 0.8635348194409356
} | C19H21NO5 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1[nH]c2c(c1C)C(=O)CC([15*])C2', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1[nH]c2c(c1C)C(=O)CC([15*])C2', ['6', '14']], ['[14*]c1[nH]c2c(c1C)C(=O)CC([15*])C2', '[16*]c1ccc([16*])c([16*])c1', ['15', '16']]] |
O=C(NCCCO)c1ccc(NCc2ccc(F)cc2F)cc1 | {
"ESOL (logS)": -8.3042348,
"LogP": 2.6891000000000007,
"Molecular Weight": 320.339,
"QED": 0.6875005347118558
} | C17H18F2N2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCCO', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCO', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1F', ['8', '16']]] |
CC(=O)C1CCCN(C(=O)c2cn(Cc3c(F)cccc3F)nn2)C1 | {
"ESOL (logS)": -5.9186426,
"LogP": 2.0458,
"Molecular Weight": 348.35300000000007,
"QED": 0.8480126005425144
} | C17H18F2N4O2 | ['[6*]C(C)=O', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[9*]n1cc([14*])nn1', '[8*]C[8*]', '[16*]c1c(F)cccc1F'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1cc([14*])nn1', ['6', '14']], ['[6*]C(C)=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[8*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '9']], ['[8*]C[8*]', '[16*]c1c(F)cccc1F', ['8', '16']]] |
C[N+](C)(C)Cc1cn(Cc2ccc([N+](C)(C)C)cc2)c2ccccc12.[I-].[I-] | {
"ESOL (logS)": -5.943492800000005,
"LogP": -1.8994999999999937,
"Molecular Weight": 591.3190000000001,
"QED": 0.24180250168285075
} | C22H31I2N3 | ['[5*][N+](C)(C)C', '[4*]C[8*]', '[9*]n1cc([16*])c2ccccc21', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[5*][N+](C)(C)C', '[I-]', '[I-]'] | [['[4*]C[8*]', '[5*][N+](C)(C)C', ['4', '5']], ['[5*][N+](C)(C)C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]C[8*]', '[9*]n1cc([16*])c2ccccc21', ['8', '9']], ['[4*]C[8*]', '[9*]n1cc([16*])c2ccccc21', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCN(CC)C(=O)CCCCCCC1C[C@H]2CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12 | {
"ESOL (logS)": -13.201546400000007,
"LogP": 6.3942000000000085,
"Molecular Weight": 473.7420000000003,
"QED": 0.3945246093875366
} | C30H51NO3 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C(=O)CCCCCC[8*]', '[15*]C1C[C@H]2CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12'] | [['[1*]C(=O)CCCCCC[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)CCCCCC[8*]', '[15*]C1C[C@H]2CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12', ['8', '15']]] |
N#Cc1ccc(Cn2cc(C3CCCCC3)nn2)cc1 | {
"ESOL (logS)": -5.492199,
"LogP": 3.2457800000000017,
"Molecular Weight": 266.34799999999996,
"QED": 0.8565269728811982
} | C16H18N4 | ['[16*]c1ccc(C#N)cc1', '[8*]C[8*]', '[9*]n1cc([14*])nn1', '[15*]C1CCCCC1'] | [['[8*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(C#N)cc1', ['8', '16']], ['[9*]n1cc([14*])nn1', '[15*]C1CCCCC1', ['14', '15']]] |
CCn1cc(NCc2ccc(Cl)c(Cl)c2)cn1 | {
"ESOL (logS)": -6.618807600000002,
"LogP": 3.821900000000003,
"Molecular Weight": 270.163,
"QED": 0.9147359101162458
} | C12H13Cl2N3 | ['[8*]CC', '[9*]n1cc([16*])cn1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[8*]CC', '[9*]n1cc([16*])cn1', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccc(Cl)c(Cl)c1', ['8', '16']]] |
OCc1cn(-c2nccnc2C2CN(c3ccc4ccccc4n3)C2)cn1 | {
"ESOL (logS)": -5.947269,
"LogP": 2.3066000000000004,
"Molecular Weight": 358.4050000000001,
"QED": 0.6029810410104722
} | C20H18N6O | ['[8*]CO', '[9*]n1cnc([14*])c1', '[14*]c1nccnc1[14*]', '[5*]N1CC([15*])C1', '[14*]c1ccc2ccccc2n1'] | [['[5*]N1CC([15*])C1', '[14*]c1ccc2ccccc2n1', ['5', '14']], ['[8*]CO', '[9*]n1cnc([14*])c1', ['8', '14']], ['[9*]n1cnc([14*])c1', '[14*]c1nccnc1[14*]', ['9', '14']], ['[14*]c1nccnc1[14*]', '[5*]N1CC([15*])C1', ['14', '15']]] |
O=C(CN1CCOCC1)N1CCN(Cc2ccccc2)CC1 | {
"ESOL (logS)": -4.8348072,
"LogP": 0.6630000000000007,
"Molecular Weight": 303.40600000000006,
"QED": 0.8187593242547141
} | C17H25N3O2 | ['[1*]C(=O)C[4*]', '[5*]N1CCOCC1', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cc(C(=O)CSc2nnnn2-c2cccc(F)c2)c(C)n1C | {
"ESOL (logS)": -6.9404948000000015,
"LogP": 2.7317400000000003,
"Molecular Weight": 345.40300000000013,
"QED": 0.5253964203348228
} | C16H16FN5OS | ['[16*]c1cc(C)n(C)c1C', '[4*]CC([6*])=O', '[11*]S[11*]', '[9*]n1nnnc1[14*]', '[16*]c1cccc(F)c1'] | [['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[16*]c1cc(C)n(C)c1C', ['6', '16']], ['[9*]n1nnnc1[14*]', '[16*]c1cccc(F)c1', ['9', '16']], ['[11*]S[11*]', '[9*]n1nnnc1[14*]', ['11', '14']]] |
CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NS(C)(=O)=O)c1=O)C(=O)C(F)(F)F | {
"ESOL (logS)": -9.527702600000001,
"LogP": 2.159,
"Molecular Weight": 473.4730000000002,
"QED": 0.6099885614195673
} | C20H22F3N3O5S | ['[4*]C(C(=O)C(F)(F)F)C(C)C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1c([14*])ccc([16*])c1=O', '[16*]c1ccccc1', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C(=O)C(F)(F)F)C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[9*]n1c([14*])ccc([16*])c1=O', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1c([14*])ccc([16*])c1=O', ['8', '9']], ['[9*]n1c([14*])ccc([16*])c1=O', '[16*]c1ccccc1... |
O=C(CC1C(=O)NCCN1CC1CCCCC1)NCc1cccc(F)c1F | {
"ESOL (logS)": -7.7842302,
"LogP": 2.3518,
"Molecular Weight": 379.451,
"QED": 0.7977083954244336
} | C20H27F2N3O2 | ['[1*]C(=O)C[8*]', '[5*]N1CCNC(=O)C1[13*]', '[4*]C[8*]', '[15*]C1CCCCC1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(F)c1F'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCNC(=O)C1[13*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCNC(=O)C1[13*]', ['8', '13']], ['[4*]C[8*]', '[15*]C1CCCCC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1cccc(F)c1F', ['8', '16']]] |
CC(C)C(C(=O)N1CCC(N(C)c2cccnn2)CC1)n1cncn1 | {
"ESOL (logS)": -6.0846350000000005,
"LogP": 1.3925999999999996,
"Molecular Weight": 343.4350000000001,
"QED": 0.8161445018547946
} | C17H25N7O | ['[1*]C(=O)C([8*])C(C)C', '[5*]N1CCC([15*])CC1', '[5*]N([5*])C', '[14*]c1cccnn1', '[9*]n1cncn1'] | [['[1*]C(=O)C([8*])C(C)C', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N([5*])C', '[14*]c1cccnn1', ['5', '14']], ['[5*]N([5*])C', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C(=O)C([8*])C(C)C', '[9*]n1cncn1', ['8', '9']]] |
O=c1n(Cc2cc(F)ccc2F)nc2cnccn12 | {
"ESOL (logS)": -3.3827827999999998,
"LogP": 1.2174999999999998,
"Molecular Weight": 262.219,
"QED": 0.6973657767897543
} | C12H8F2N4O | ['[9*]n1nc2cnccn2c1=O', '[8*]C[8*]', '[16*]c1cc(F)ccc1F'] | [['[8*]C[8*]', '[9*]n1nc2cnccn2c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1cc(F)ccc1F', ['8', '16']]] |
CCOc1ccc(NC(=O)NCc2ccccc2OC)cc1 | {
"ESOL (logS)": -7.964047600000002,
"LogP": 3.415600000000002,
"Molecular Weight": 300.35800000000006,
"QED": 0.8591178645283872
} | C17H20N2O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[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']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[... |
CN(Cc1ccccc1Cl)C(=O)c1cccc(N(C)C)c1 | {
"ESOL (logS)": -6.8626570000000005,
"LogP": 3.678200000000002,
"Molecular Weight": 302.805,
"QED": 0.8599668539029514
} | C17H19ClN2O | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1Cl', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N(C)C', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']]] |
N#CCc1nc2ccc(F)cc2n1Cc1cccnc1N | {
"ESOL (logS)": -4.8362202,
"LogP": 2.2669799999999998,
"Molecular Weight": 281.29400000000004,
"QED": 0.7981542033785436
} | C15H12FN5 | ['[8*]CC#N', '[9*]n1c([14*])nc2ccc(F)cc21', '[8*]C[8*]', '[16*]c1cccnc1N'] | [['[8*]C[8*]', '[9*]n1c([14*])nc2ccc(F)cc21', ['8', '9']], ['[8*]CC#N', '[9*]n1c([14*])nc2ccc(F)cc21', ['8', '14']], ['[8*]C[8*]', '[16*]c1cccnc1N', ['8', '16']]] |
Cn1c(SCCCCC(N)=O)nnc1-c1ccco1 | {
"ESOL (logS)": -7.4445526,
"LogP": 1.8227999999999998,
"Molecular Weight": 280.353,
"QED": 0.6172156478054275
} | C12H16N4O2S | ['[14*]c1nnc([14*])n1C', '[11*]S[11*]', '[4*]CCCCC(N)=O', '[14*]c1ccco1'] | [['[4*]CCCCC(N)=O', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1C', ['11', '14']], ['[14*]c1nnc([14*])n1C', '[14*]c1ccco1', ['14', '14']]] |
Cn1cc(C(=O)Nc2nc[nH]n2)c2ccccc2c1=O | {
"ESOL (logS)": -3.1000438,
"LogP": 0.9088999999999998,
"Molecular Weight": 269.26400000000007,
"QED": 0.7227962780490924
} | C13H11N5O2 | ['[16*]c1cn(C)c(=O)c2ccccc12', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc[nH]n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc[nH]n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cn(C)c(=O)c2ccccc12', ['6', '16']]] |
NS(=O)(=O)c1ccc(Cl)c(C(=O)NCc2ccncc2)c1 | {
"ESOL (logS)": -5.2506294,
"LogP": 1.3124000000000002,
"Molecular Weight": 325.777,
"QED": 0.8843076114542696
} | C13H12ClN3O3S | ['[16*]c1cc(S(N)(=O)=O)ccc1Cl', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(S(N)(=O)=O)ccc1Cl', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']]] |
Cc1nc(N2CCN(Cc3cccc4c3OCO4)CC2)sc1C | {
"ESOL (logS)": -5.489763400000002,
"LogP": 2.8108400000000016,
"Molecular Weight": 331.44100000000014,
"QED": 0.8645189485033995
} | C17H21N3O2S | ['[14*]c1nc(C)c(C)s1', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1cccc2c1OCO2'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1nc(C)c(C)s1', ['5', '14']], ['[4*]C[8*]', '[16*]c1cccc2c1OCO2', ['8', '16']]] |
O=C(NCc1ccc(-c2ccn[nH]2)cc1)c1ccc2c(c1)OCCCO2 | {
"ESOL (logS)": -6.566058000000003,
"LogP": 3.168000000000002,
"Molecular Weight": 349.3900000000002,
"QED": 0.7584862008181971
} | C20H19N3O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[14*]c1ccn[nH]1', '[16*]c1ccc2c(c1)OCCCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCCCO2', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1ccn[nH]1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CCCC(=O)c1ccc2c(ccc(=O)n2C)c1 | {
"ESOL (logS)": -4.8719488,
"LogP": 2.521300000000001,
"Molecular Weight": 229.27899999999997,
"QED": 0.7585002880423946
} | C14H15NO2 | ['[6*]C(=O)CCC', '[16*]c1ccc2c(ccc(=O)n2C)c1'] | [['[6*]C(=O)CCC', '[16*]c1ccc2c(ccc(=O)n2C)c1', ['6', '16']]] |
Cc1ccc(S(=O)(=O)c2cccc(N)c2C#N)cc1 | {
"ESOL (logS)": -4.1159108,
"LogP": 2.2817,
"Molecular Weight": 272.329,
"QED": 0.8499179056699508
} | C14H12N2O2S | ['Cc1ccc(S(=O)(=O)c2cccc(N)c2C#N)cc1'] | [] |
CCOC(=O)C1CCN(c2c(C#N)nnc3ccccc23)CC1 | {
"ESOL (logS)": -5.025230800000001,
"LogP": 2.2809800000000005,
"Molecular Weight": 310.3570000000001,
"QED": 0.8092510272224318
} | C17H18N4O2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[16*]c1c(C#N)nnc2ccccc12'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N1CCC([15*])CC1', '[16*]c1c(C#N)nnc2ccccc12', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
CNCc1ccc(-c2nc3cncc4c3n2CCNC4=O)cc1 | {
"ESOL (logS)": -4.4871064,
"LogP": 1.5611,
"Molecular Weight": 307.357,
"QED": 0.7701393834842764
} | C17H17N5O | ['[5*]NC', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[14*]c1nc2cncc3c2n1CCNC3=O'] | [['[4*]C[8*]', '[5*]NC', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1nc2cncc3c2n1CCNC3=O', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
O=C(NCc1cc2ccccc2[nH]1)c1cccnc1N1CCOCC1 | {
"ESOL (logS)": -5.9572340000000015,
"LogP": 2.3295000000000003,
"Molecular Weight": 336.3950000000002,
"QED": 0.7670891597303389
} | C19H20N4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc2ccccc2[nH]1', '[14*]c1ncccc1[16*]', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCOCC1', '[14*]c1ncccc1[16*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[14*]c1cc2ccccc2[nH]1', ['8', '14']]] |
Cc1noc(C)c1-c1cccc(CNCc2cccc(-c3ccc(-c4nc5cccc(C)c5[nH]4)s3)c2)c1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -13.592731000000004,
"LogP": 8.461760000000005,
"Molecular Weight": 618.6810000000004,
"QED": 0.16586471415009782
} | C33H29F3N4O3S | ['[16*]c1c(C)noc1C', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[14*]c1ccc([14*])s1', '[14*]c1nc2cccc(C)c2[nH]1', 'O=C(O)C(F)(F)F'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[14*]c1ccc([14*])s1', '[14*]c1nc2cccc(C)c2[nH]1', ['14', '14']], ['[14*]c1ccc([14*])s1', '[16*]c1cccc([16*])c1', ['14', '16']], ['[16... |
O=C(Cc1noc(C(=O)NC2CC2)n1)Nc1ccccc1 | {
"ESOL (logS)": -5.5730942,
"LogP": 1.1429999999999996,
"Molecular Weight": 286.291,
"QED": 0.8587677230583861
} | C14H14N4O3 | ['[1*]C(=O)C[8*]', '[14*]c1noc([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1noc([14*])n1', ['6', '14']], ['[1*]C(=O)C[8*]', '[14*]c1noc([14*])n1', ['8', '14']]] |
CCc1ccc(S(=O)(=O)N=c2[nH]cccc2CO)cc1 | {
"ESOL (logS)": -5.138802,
"LogP": 1.359,
"Molecular Weight": 292.36,
"QED": 0.8922671689794986
} | C14H16N2O3S | ['[8*]CC', '[16*]c1ccc(S(=O)(=O)N=c2[nH]cccc2[16*])cc1', '[8*]CO'] | [['[8*]CC', '[16*]c1ccc(S(=O)(=O)N=c2[nH]cccc2[16*])cc1', ['8', '16']], ['[8*]CO', '[16*]c1ccc(S(=O)(=O)N=c2[nH]cccc2[16*])cc1', ['8', '16']]] |
COC(=O)c1c[nH]c2cc(C)ccc12 | {
"ESOL (logS)": -2.9807664000000003,
"LogP": 2.2629200000000003,
"Molecular Weight": 189.214,
"QED": 0.6989760370234303
} | C11H11NO2 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1c[nH]c2cc(C)ccc12'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[16*]c1c[nH]c2cc(C)ccc12', ['6', '16']]] |
Cc1nnc2n(c1=O)N=C(c1ccccc1)CS2 | {
"ESOL (logS)": -2.6075337999999997,
"LogP": 1.3048199999999999,
"Molecular Weight": 258.306,
"QED": 0.7733601402644419
} | C12H10N4OS | ['Cc1nnc2n(c1=O)N=C(c1ccccc1)CS2'] | [] |
Cc1cc(C(=O)N(Cc2ccccc2)c2ccc(C(=O)N(C)Cc3ccc4nccnc4c3)cc2)c(O)cc1O | {
"ESOL (logS)": -11.239350600000005,
"LogP": 5.468620000000006,
"Molecular Weight": 532.6000000000004,
"QED": 0.2879727146962194
} | C32H28N4O4 | ['[16*]c1cc(C)c(O)cc1O', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc2nccnc2c1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc(C)c(O)cc1O', ['6', '16']], ['[1*]C([6*])=O', '... |
COC(=O)Cc1ccc2c(c1)NC(=O)c1ccc(-c3ccc(S(N)(=O)=O)s3)cc1N2 | {
"ESOL (logS)": -6.8347362,
"LogP": 3.087300000000001,
"Molecular Weight": 443.50600000000014,
"QED": 0.5318632486769523
} | C20H17N3O5S2 | ['[3*]OC', '[1*]C(=O)C[8*]', '[16*]c1ccc2c(c1)NC(=O)c1ccc([16*])cc1N2', '[14*]c1ccc(S(N)(=O)=O)s1'] | [['[1*]C(=O)C[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[8*]', '[16*]c1ccc2c(c1)NC(=O)c1ccc([16*])cc1N2', ['8', '16']], ['[14*]c1ccc(S(N)(=O)=O)s1', '[16*]c1ccc2c(c1)NC(=O)c1ccc([16*])cc1N2', ['14', '16']]] |
CNS(=O)(=O)N1CC(C)(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOC[C@@H]4C)nc32)C1 | {
"ESOL (logS)": -5.470986800000004,
"LogP": -0.3580999999999961,
"Molecular Weight": 475.5790000000003,
"QED": 0.5884788236836759
} | C20H29N9O3S | ['[15*]C1(C)CN(S(=O)(=O)NC)C1', '[5*]N1CCc2c([14*])nc([14*])nc21', '[16*]c1cnc(N)nc1', '[5*]N1CCOC[C@@H]1C'] | [['[15*]C1(C)CN(S(=O)(=O)NC)C1', '[5*]N1CCc2c([14*])nc([14*])nc21', ['4', '5']], ['[5*]N1CCOC[C@@H]1C', '[5*]N1CCc2c([14*])nc([14*])nc21', ['5', '14']], ['[5*]N1CCc2c([14*])nc([14*])nc21', '[16*]c1cnc(N)nc1', ['14', '16']]] |
COC(C)C(=O)N1CCCCC1c1nc2ccccc2s1 | {
"ESOL (logS)": -5.815797000000001,
"LogP": 3.384800000000002,
"Molecular Weight": 304.415,
"QED": 0.8727020953466268
} | C16H20N2O2S | ['[3*]OC', '[1*]C(=O)C([4*])C', '[5*]N1CCCCC1[13*]', '[14*]c1nc2ccccc2s1'] | [['[1*]C(=O)C([4*])C', '[5*]N1CCCCC1[13*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)C([4*])C', ['3', '4']], ['[5*]N1CCCCC1[13*]', '[14*]c1nc2ccccc2s1', ['13', '14']]] |
CC(C)(C)C(=O)N1CCN(c2cc(Nc3ccccn3)ncn2)CC1 | {
"ESOL (logS)": -5.163909200000001,
"LogP": 2.3099,
"Molecular Weight": 340.4310000000001,
"QED": 0.924125968498665
} | C18H24N6O | ['[1*]C(=O)C(C)(C)C', '[5*]N1CCN([5*])CC1', '[14*]c1cc([14*])ncn1', '[5*]N[5*]', '[14*]c1ccccn1'] | [['[1*]C(=O)C(C)(C)C', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccccn1', ['5', '14']]] |
COc1ccc(CC(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H]3OC(C)(C)O[C@H]23)cc1OC | {
"ESOL (logS)": -8.1984144,
"LogP": 1.629099999999999,
"Molecular Weight": 485.4970000000003,
"QED": 0.48789755702699467
} | C23H27N5O7 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[1*]C(=O)C[8*]', '[3*]O[3*]', '[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@H]2OC(C)(C)O[C@H]21', '[9*]n1cnc2c(N)ncnc21', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@H]2OC(C)(C)O[C@H]21', ['8', '13']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])c([16*... |
Cl.O=C(O)CSc1cc(-c2ccccc2)nc2ccccc12 | {
"ESOL (logS)": -7.428497800000002,
"LogP": 4.500300000000003,
"Molecular Weight": 331.82400000000007,
"QED": 0.7150107589092977
} | C17H14ClNO2S | ['Cl', '[4*]CC(=O)O', '[11*]S[11*]', '[14*]c1cc([16*])c2ccccc2n1', '[16*]c1ccccc1'] | [['[4*]CC(=O)O', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1cc([16*])c2ccccc2n1', ['11', '16']], ['[14*]c1cc([16*])c2ccccc2n1', '[16*]c1ccccc1', ['14', '16']]] |
Cc1ccc(CC(=O)NCCNC(=O)C2CC2)s1 | {
"ESOL (logS)": -6.383563799999999,
"LogP": 1.24142,
"Molecular Weight": 266.366,
"QED": 0.7611683797182622
} | C13H18N2O2S | ['[14*]c1ccc(C)s1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[1*]C(=O)C[8*]', '[14*]c1ccc(C)s1', ['8', '14']]] |
COc1cc(NC(C)CCCN(Cc2ccccc2OC)C(=O)c2ccc(C)c([N+](=O)[O-])c2)c2ncccc2c1 | {
"ESOL (logS)": -15.583189800000007,
"LogP": 6.391820000000006,
"Molecular Weight": 542.6360000000003,
"QED": 0.1632141346141329
} | C31H34N4O5 | ['[3*]OC', '[16*]c1cc([16*])c2ncccc2c1', '[5*]N[5*]', '[4*]CCCC([4*])C', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc(C)c([N+](=O)[O-])c1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c2ncccc2c1', ['3', '16']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CCCC([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC([4*])C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c... |
Cc1ccn2c(=O)c(C(=O)N(CC(C)C)CC(F)(F)F)cnc2c1 | {
"ESOL (logS)": -6.3302192,
"LogP": 2.6634200000000012,
"Molecular Weight": 341.33299999999997,
"QED": 0.8590814570031717
} | C16H18F3N3O2 | ['[16*]c1cnc2cc(C)ccn2c1=O', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]CC(C)C', '[4*]CC(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(F)(F)F', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cnc2cc(C)ccn2c1=O', ['6', '16']]] |
CCCCOc1cccc(NC(=O)C2CC(=O)N(C(C)C)C2)c1 | {
"ESOL (logS)": -8.658552400000001,
"LogP": 3.060900000000002,
"Molecular Weight": 318.41700000000003,
"QED": 0.786113243560473
} | C18H26N2O3 | ['[4*]CCCC', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[8*]C(C)C', '[10*]N1CC([15*])CC1=O', ['8', '10']]] |
COC(=O)C1CN(Cc2nc(-c3ccccc3)cs2)CCO1 | {
"ESOL (logS)": -5.753924600000001,
"LogP": 2.1839000000000004,
"Molecular Weight": 318.39800000000014,
"QED": 0.8089189116566176
} | C16H18N2O3S | ['[3*]OC', '[1*]C([6*])=O', '[5*]N1CCOC([13*])C1', '[4*]C[8*]', '[14*]c1csc([14*])n1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]C[8*]', '[5*]N1CCOC([13*])C1', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCOC([13*])C1', ['6', '13']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
O=C(O)C1=C[C@@H](C2CC2)C[C@@H](OCCCCO)O1 | {
"ESOL (logS)": -7.1685056,
"LogP": 1.5166,
"Molecular Weight": 256.29799999999994,
"QED": 0.67528773189952
} | C13H20O5 | ['[13*][C@@H]1C[C@H](C2CC2)C=C(C(=O)O)O1', '[3*]O[3*]', '[4*]CCCCO'] | [['[3*]O[3*]', '[4*]CCCCO', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1C[C@H](C2CC2)C=C(C(=O)O)O1', ['3', '13']]] |
C[C@H](Cc1ccccc1F)C(=O)N[C@H]1CCS(=O)(=O)C1 | {
"ESOL (logS)": -5.2158634,
"LogP": 1.3075999999999999,
"Molecular Weight": 299.367,
"QED": 0.9114675364023014
} | C14H18FNO3S | ['[1*]C(=O)[C@H](C)C[8*]', '[16*]c1ccccc1F', '[5*]N[5*]', '[15*][C@H]1CCS(=O)(=O)C1'] | [['[1*]C(=O)[C@H](C)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*][C@H]1CCS(=O)(=O)C1', ['5', '15']], ['[1*]C(=O)[C@H](C)C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
Nn1c(SCc2cccc(Cl)c2)nnc1-c1ccccn1 | {
"ESOL (logS)": -6.198139000000001,
"LogP": 2.999600000000001,
"Molecular Weight": 317.805,
"QED": 0.5914645663209279
} | C14H12ClN5S | ['[14*]c1nnc([14*])n1N', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1cccc(Cl)c1', '[14*]c1ccccn1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1N', ['11', '14']], ['[14*]c1nnc([14*])n1N', '[14*]c1ccccn1', ['14', '14']]] |
Cc1cncc(C(=O)N[C@]23CCC[C@](NC(=O)c4cccc(F)c4)(CC2)C3)n1 | {
"ESOL (logS)": -6.6205934000000015,
"LogP": 2.9293200000000015,
"Molecular Weight": 382.4390000000001,
"QED": 0.8516120682104276
} | C21H23FN4O2 | ['[14*]c1cncc(C)n1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*][C@]12CCC[C@]([15*])(CC1)C2', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*][C@]12CCC[C@]([15*])(CC1)C2', ['5', '15']], ['[5*]N[5*]', '[15*][C@]12CCC[C@]([15*])(CC1)C2', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cncc(C)n1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1cccc(F)c1', ['6', '16']]] |
Cc1cc(C(=O)NCc2cn3cc(Cl)ccc3n2)c(C)n1C1CC1 | {
"ESOL (logS)": -6.908238200000002,
"LogP": 3.6709400000000025,
"Molecular Weight": 342.83000000000015,
"QED": 0.7860915199332236
} | C18H19ClN4O | ['[9*]n1c(C)cc([16*])c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cn2cc(Cl)ccc2n1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1c(C)cc([16*])c1C', ['6', '16']], ['[4*]C[8*]', '[14*]c1cn2cc(Cl)ccc2n1', ['8', '14']], ['[9*]n1c(C)cc([16*])c1C', '[15*]C1CC1', ['9', '15']]] |
CN1CCC(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CCC(O)C5)CC4)cc3Oc3ccc4[nH]ccc4c3)cc2[N+](=O)[O-])CC1 | {
"ESOL (logS)": -17.605802000000004,
"LogP": 7.267200000000009,
"Molecular Weight": 854.4299999999998,
"QED": 0.07348709656203853
} | C44H48ClN7O7S | ['[15*]C1CCN(C)CC1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c([N+](=O)[O-])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', '[5*]N1CCN([5*])CC1', '[4*]CC1=C(c2ccc(Cl)cc2)CCC(O)C1', '[3*]O[3*]', '[16*]c1ccc2[nH]ccc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc2[nH]ccc2c1', ['3', '16']], ['[4*]CC1=C(c2ccc(Cl)cc2)CCC(O)C1', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c([N+](=O)[O-])c1', ['5', '12']], ['[5*]N[5*]', '[1... |
COCCn1ccc(NC(=O)Cc2csc(C(C)(C)C)n2)n1 | {
"ESOL (logS)": -7.3698518,
"LogP": 2.4647000000000006,
"Molecular Weight": 322.434,
"QED": 0.8868136554206528
} | C15H22N4O2S | ['[3*]OC', '[4*]CC[8*]', '[9*]n1ccc([14*])n1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', '[8*]C(C)(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[5*]N[5*]', '[9*]n1ccc([14*])n1', ['5', '14']], ['[4*]CC[8*]', '[9*]n1ccc([14*])n1', ['8', '9']], ['[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[8*]C(C)(C)C', '[14*]c1csc([14*])n1', ['8', '14']]] |
CC(C)(C)c1nc2ccc(-c3ccsc3)nn2c1-c1cccc(-c2ccco2)c1 | {
"ESOL (logS)": -8.416866800000005,
"LogP": 6.682300000000006,
"Molecular Weight": 399.5190000000002,
"QED": 0.3396618551931269
} | C24H21N3OS | ['[8*]C(C)(C)C', '[14*]c1ccc2nc([14*])c([14*])n2n1', '[16*]c1ccsc1', '[16*]c1cccc([16*])c1', '[14*]c1ccco1'] | [['[8*]C(C)(C)C', '[14*]c1ccc2nc([14*])c([14*])n2n1', ['8', '14']], ['[14*]c1ccc2nc([14*])c([14*])n2n1', '[16*]c1ccsc1', ['14', '16']], ['[14*]c1ccc2nc([14*])c([14*])n2n1', '[16*]c1cccc([16*])c1', ['14', '16']], ['[14*]c1ccco1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
CC(C)CCN1CC2(CCCN(C(=O)N(C)C)C2)CCC1=O | {
"ESOL (logS)": -5.370395800000001,
"LogP": 2.4187000000000003,
"Molecular Weight": 309.45400000000006,
"QED": 0.8034050807589361
} | C17H31N3O2 | ['[8*]CCC(C)C', '[5*]N1CCCC2(CCC(=O)N([10*])C2)C1', '[1*]C([1*])=O', '[5*]N(C)C'] | [['[1*]C([1*])=O', '[5*]N1CCCC2(CCC(=O)N([10*])C2)C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N(C)C', ['1', '5']], ['[8*]CCC(C)C', '[5*]N1CCCC2(CCC(=O)N([10*])C2)C1', ['8', '10']]] |
Cc1csc(CCNCc2ccc(O)c(Cl)c2)n1 | {
"ESOL (logS)": -6.877311800000001,
"LogP": 3.1428200000000013,
"Molecular Weight": 282.796,
"QED": 0.8283356626603688
} | C13H15ClN2OS | ['[14*]c1nc(C)cs1', '[4*]CC[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(O)c(Cl)c1'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[14*]c1nc(C)cs1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc(O)c(Cl)c1', ['8', '16']]] |
C[C@@H](Oc1nc(Nc2ccc(S(C)(=O)=O)cc2)ncc1C(F)(F)F)C(C)(C)O | {
"ESOL (logS)": -8.290276000000002,
"LogP": 3.180700000000002,
"Molecular Weight": 419.42500000000007,
"QED": 0.7415142242771937
} | C17H20F3N3O4S | ['[4*][C@H](C)C(C)(C)O', '[3*]O[3*]', '[14*]c1ncc([16*])c([14*])n1', '[5*]N[5*]', '[16*]c1ccc(S(C)(=O)=O)cc1', '[8*]C(F)(F)F'] | [['[3*]O[3*]', '[4*][C@H](C)C(C)(C)O', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncc([16*])c([14*])n1', ['3', '14']], ['[5*]N[5*]', '[14*]c1ncc([16*])c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(S(C)(=O)=O)cc1', ['5', '16']], ['[8*]C(F)(F)F', '[14*]c1ncc([16*])c([14*])n1', ['8', '16']]] |
CCCCC(O)(c1ccc(OC(C)C)cc1)c1cccnc1 | {
"ESOL (logS)": -9.318153800000001,
"LogP": 4.294900000000003,
"Molecular Weight": 299.414,
"QED": 0.828764879096354
} | C19H25NO2 | ['[8*]C([8*])(O)CCCC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C(C)C', '[16*]c1cccnc1'] | [['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]C([8*])(O)CCCC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C([8*])(O)CCCC', '[16*]c1cccnc1', ['8', '16']]] |
O=C(c1ccoc1)N(CC1CCCO1)c1nc2ccccc2s1 | {
"ESOL (logS)": -6.846549600000001,
"LogP": 3.715100000000003,
"Molecular Weight": 328.393,
"QED": 0.7323539482764753
} | C17H16N2O3S | ['[1*]C([6*])=O', '[16*]c1ccoc1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[13*]C1CCCO1', '[14*]c1nc2ccccc2s1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1nc2ccccc2s1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccoc1', ['6', '16']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']]] |
Cc1cncc(C2CCN(C(=O)c3ccc(-n4cccn4)nc3)CC2)n1 | {
"ESOL (logS)": -5.327019600000001,
"LogP": 2.3855200000000005,
"Molecular Weight": 348.4100000000001,
"QED": 0.7262227132393795
} | C19H20N6O | ['[14*]c1cncc(C)n1', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', '[9*]n1cccn1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[9*]n1cccn1', '[14*]c1ccc([16*])cn1', ['9', '14']], ['[14*]c1cncc(C)n1', '[5*]N1CCC([15*])CC1', ['14', '15']]] |
CCn1cc2c(n1)CN(Cc1cnn(C)c1)CC2COCC1CC1 | {
"ESOL (logS)": -8.0289526,
"LogP": 2.1624999999999996,
"Molecular Weight": 329.4480000000002,
"QED": 0.7809603824837015
} | C18H27N5O | ['[8*]CC', '[4*]CC1CN([5*])Cc2nn([9*])cc21', '[4*]C[8*]', '[16*]c1cnn(C)c1', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1'] | [['[3*]O[3*]', '[4*]CC1CN([5*])Cc2nn([9*])cc21', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[4*]CC1CN([5*])Cc2nn([9*])cc21', ['4', '5']], ['[8*]CC', '[4*]CC1CN([5*])Cc2nn([9*])cc21', ['8', '9']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1cnn(C)c1', ['8', '16']]] |
Cc1ccc(N2CC(C(=O)Nn3cnnc3)CC2=O)c(C)c1 | {
"ESOL (logS)": -4.161299,
"LogP": 1.0181399999999992,
"Molecular Weight": 299.3340000000001,
"QED": 0.9172647431893671
} | C15H17N5O2 | ['[16*]c1ccc(C)cc1C', '[10*]N1CC([15*])CC1=O', '[6*]C(=O)Nn1cnnc1'] | [['[6*]C(=O)Nn1cnnc1', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[10*]N1CC([15*])CC1=O', '[16*]c1ccc(C)cc1C', ['10', '16']]] |
CNc1ccc(CNCc2ccc(-c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)s3)cc2)cc1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -13.190330400000006,
"LogP": 7.9420000000000055,
"Molecular Weight": 606.5920000000003,
"QED": 0.14132986539411158
} | C29H24F6N4O2S | ['[5*]NC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[14*]c1ccc([14*])s1', '[14*]c1nc2cc([16*])ccc2[nH]1', '[8*]C(F)(F)F', 'O=C(O)C(F)(F)F'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]NC', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(F)(F)F', '[14*]c1nc2cc([16*])ccc2[nH]1', ['8', '16']], ['[14*]c1ccc([14*])s1',... |
COCC(=O)N(c1ccc(Cl)nc1)C1CCN(CCc2ccccc2)CC1 | {
"ESOL (logS)": -9.316593200000003,
"LogP": 3.4215000000000027,
"Molecular Weight": 387.9110000000002,
"QED": 0.6827371713557241
} | C21H26ClN3O2 | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[16*]c1ccc(Cl)nc1', '[5*]N1CCC([15*])CC1', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)C[4*]', ['3', '4']], ['[4*]CC[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc(Cl)nc1', ['5', '16']], ['[5*]N([5*])[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Nc1ccc(C(=O)N2CCNC(=O)C2)c(Cl)c1 | {
"ESOL (logS)": -2.1342178,
"LogP": 0.49420000000000003,
"Molecular Weight": 253.689,
"QED": 0.7157188592506949
} | C11H12ClN3O2 | ['[16*]c1ccc(N)cc1Cl', '[1*]C([6*])=O', '[5*]N1CCNC(=O)C1'] | [['[1*]C([6*])=O', '[5*]N1CCNC(=O)C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(N)cc1Cl', ['6', '16']]] |
COc1ccc(C[C@H](N[C@@H](c2ccccc2)C(F)(F)F)C(=O)O)cc1 | {
"ESOL (logS)": -9.138691000000001,
"LogP": 3.584100000000001,
"Molecular Weight": 353.3400000000001,
"QED": 0.7987858930093714
} | C18H18F3NO3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*][C@@H](C[8*])C(=O)O', '[5*]N[5*]', '[4*][C@@H]([8*])C(F)(F)F', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*][C@@H](C[8*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H]([8*])C(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H](C[8*])C(=O)O', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*][C@@H]([8*])C(F)(F)F', '[16*]c1ccccc1', ['8', '16']]] |
CC(C)COC(=O)N1CCC(C(=O)N(C)C(C)CC#N)CC1 | {
"ESOL (logS)": -6.612837400000001,
"LogP": 2.2515800000000006,
"Molecular Weight": 309.4100000000001,
"QED": 0.7804637252837145
} | C16H27N3O3 | ['[4*]CC(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C(C)CC#N'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC(C)C', ['3', '4']], ['[4*]C(C)CC#N', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
CC[C@H](NC(=O)N1CCC(=Cc2ccccc2)CC1)C(=O)N1CCOCC1 | {
"ESOL (logS)": -6.422246200000002,
"LogP": 2.5128000000000004,
"Molecular Weight": 371.4810000000003,
"QED": 0.8846307745515748
} | C21H29N3O3 | ['[1*]C(=O)[C@@H]([4*])CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC(=[7*])CC1', '[7*]=Cc1ccccc1', '[5*]N1CCOCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC(=[7*])CC1', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC(=[7*])CC1', '[7*]=Cc1ccccc1', ['7', '7']]] |
Cl.Nc1ncc(-c2ccccc2NC(=O)c2cc(F)cc(F)c2)[nH]1 | {
"ESOL (logS)": -6.1137432,
"LogP": 3.611200000000001,
"Molecular Weight": 350.75600000000003,
"QED": 0.6743230703523508
} | C16H13ClF2N4O | ['Cl', '[14*]c1cnc(N)[nH]1', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(F)cc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc(F)cc(F)c1', ['6', '16']], ['[14*]c1cnc(N)[nH]1', '[16*]c1ccccc1[16*]', ['14', '16']]] |
CC(=O)Nc1c(Cc2ccccc2)ccc2ccccc12 | {
"ESOL (logS)": -6.400246200000002,
"LogP": 4.389000000000003,
"Molecular Weight": 275.35100000000006,
"QED": 0.7543546733455265
} | C19H17NO | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc2ccccc2c1[16*]', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2ccccc2c1[16*]', ['5', '16']], ['[8*]C[8*]', '[16*]c1ccc2ccccc2c1[16*]', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(c1cscn1)N1CC[C@@H]2[C@@H]1CC(=O)N2Cc1cccnc1 | {
"ESOL (logS)": -4.7448923999999995,
"LogP": 1.5537,
"Molecular Weight": 328.397,
"QED": 0.8573680811716403
} | C16H16N4O2S | ['[1*]C([6*])=O', '[14*]c1cscn1', '[5*]N1CC[C@@H]2[C@@H]1CC(=O)N2[10*]', '[8*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N1CC[C@@H]2[C@@H]1CC(=O)N2[10*]', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cscn1', ['6', '14']], ['[8*]C[8*]', '[5*]N1CC[C@@H]2[C@@H]1CC(=O)N2[10*]', ['8', '10']], ['[8*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
CCc1onc(C)c1NC(=O)Cc1ccccc1OC(F)F | {
"ESOL (logS)": -7.970512600000001,
"LogP": 3.328020000000002,
"Molecular Weight": 310.29999999999995,
"QED": 0.8886071742032666
} | C15H16F2N2O3 | ['[8*]CC', '[14*]c1onc(C)c1[16*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccccc1[16*]', '[3*]OC(F)F'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)F', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[14*]c1onc(C)c1[16*]', ['5', '16']], ['[8*]CC', '[14*]c1onc(C)c1[16*]', ['8', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
COc1ccc(C[C@H]2c3cc(OC)c(OC)c(OC)c3CC[N+]2(C)C)cc1Oc1ccc(C[C@H]2c3cc(OC)c4c(c3CCN2C)OCO4)cc1 | {
"ESOL (logS)": -16.083981800000004,
"LogP": 6.938600000000009,
"Molecular Weight": 697.8489999999999,
"QED": 0.15508445725657363
} | C41H49N2O8+ | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[8*]C[C@H]1c2cc([16*])c([16*])c([16*])c2CC[N+]1(C)C', '[3*]OC', '[3*]OC', '[3*]OC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[8*]C[C@H]1c2cc([16*])c3c(c2CCN1C)OCO3', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[8*]C[C@H]1c2cc([16*])c([16*])c([16*])c2CC[N+]1(C)C', ['3', '16']], ['[3*]OC', '[8*]C[C@H]1c2cc([16*])c([16*])c([16*])c2CC[N+]1(C)C', ['3', '16']], ['[3*]OC', '[8*]C[C@H]1c2cc([16*])c([16*])c([16*])c2CC[N+]1(C)C', ['3', '16']], ['[3*]O[3*]', '[16*]c1c... |
COC(=O)CN(C)C(=O)c1cc(N)ccc1Cl | {
"ESOL (logS)": -4.0568078,
"LogP": 1.1671999999999998,
"Molecular Weight": 256.689,
"QED": 0.6508194195050584
} | C11H13ClN2O3 | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1cc(N)ccc1Cl'] | [['[1*]C(=O)C[4*]', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(N)ccc1Cl', ['6', '16']]] |
CC(C)n1c2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccc2ccccc2c1 | {
"ESOL (logS)": -7.541654200000002,
"LogP": 4.493600000000003,
"Molecular Weight": 361.401,
"QED": 0.39700908652630285
} | C21H19N3O3 | ['[8*]C(C)C', '[9*]n1c(=O)c2cc([N+](=O)[O-])ccc2n1[9*]', '[8*]C[8*]', '[16*]c1ccc2ccccc2c1'] | [['[8*]C(C)C', '[9*]n1c(=O)c2cc([N+](=O)[O-])ccc2n1[9*]', ['8', '9']], ['[8*]C[8*]', '[9*]n1c(=O)c2cc([N+](=O)[O-])ccc2n1[9*]', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc2ccccc2c1', ['8', '16']]] |
CS(=O)(=O)NCc1n[nH]c2c1CCN(C(=O)C1CC1)C2 | {
"ESOL (logS)": -4.098649600000001,
"LogP": -0.24639999999999973,
"Molecular Weight": 298.3680000000001,
"QED": 0.8013164940360273
} | C12H18N4O3S | ['[12*]S(C)(=O)=O', '[5*]N[5*]', '[4*]C[8*]', '[5*]N1CCc2c([14*])n[nH]c2C1', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N1CCc2c([14*])n[nH]c2C1', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[4*]C[8*]', '[5*]N1CCc2c([14*])n[nH]c2C1', ['8', '14']]] |
CC(=O)Oc1ccccc1O | {
"ESOL (logS)": -2.0893488,
"LogP": 1.3175,
"Molecular Weight": 152.14899999999997,
"QED": 0.48724036390318104
} | C8H8O3 | ['[1*]C(C)=O', '[3*]O[3*]', '[16*]c1ccccc1O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccccc1O', ['3', '16']]] |
Cc1ccc(S(=O)(=O)O[C@H]2[C@@H]([C@@H]3COC(C)(C)O3)O[C@H]3OC(C)(C)O[C@@H]32)cc1 | {
"ESOL (logS)": -6.1627478,
"LogP": 2.0968199999999992,
"Molecular Weight": 414.47600000000017,
"QED": 0.6922655881670459
} | C19H26O8S | ['[3*]OS(=O)(=O)c1ccc(C)cc1', '[15*][C@@H]1[C@H]2OC(C)(C)O[C@@H]2O[C@@H]1[C@@H]1COC(C)(C)O1'] | [['[3*]OS(=O)(=O)c1ccc(C)cc1', '[15*][C@@H]1[C@H]2OC(C)(C)O[C@@H]2O[C@@H]1[C@@H]1COC(C)(C)O1', ['3', '15']]] |
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