smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
C[C@@H](CS(C)(=O)=O)NC(=O)N[C@@H]1CC[NH+](CC2CC2)C1 | {
"ESOL (logS)": -5.006620200000002,
"LogP": -1.2140999999999973,
"Molecular Weight": 304.4360000000001,
"QED": 0.575763626779291
} | C13H26N3O3S+ | ['[4*][C@@H](C)CS(C)(=O)=O', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[5*][NH+]1CC[C@@H]([15*])C1', '[4*]C[8*]', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](C)CS(C)(=O)=O', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*][NH+]1CC[C@@H]([15*])C1', ['4', '5']], ['[5*]N[5*]', '[5*][NH+]1CC[C@@H]([15*])C1', ['5', '15']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
C[C@@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)c1ccc2c(c1O)OC(C)(C)C2 | {
"ESOL (logS)": -6.988593800000003,
"LogP": 3.5196000000000023,
"Molecular Weight": 392.45900000000023,
"QED": 0.7347869523500966
} | C22H24N4O3 | ['[4*][C@H]([8*])C', '[16*]c1ccc([16*])cc1', '[9*]n1cncn1', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccc2c(c1O)OC(C)(C)C2'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*][C@H]([8*])C', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1O)OC(C)(C)C2', ['6', '16']], ['[4*][C@H]([8*])C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cncn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CC[NH2+][C@@H](c1ccc(C)cc1C)c1ccccc1SC | {
"ESOL (logS)": -7.513842000000002,
"LogP": 3.6980400000000024,
"Molecular Weight": 286.464,
"QED": 0.8292180091460718
} | C18H24NS+ | ['[4*]CC', '[5*][NH2+][5*]', '[4*]C([8*])[8*]', '[16*]c1ccc(C)cc1C', '[16*]c1ccccc1[16*]', '[11*]SC'] | [['[4*]CC', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C([8*])[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C([8*])[8*]', '[16*]c1ccc(C)cc1C', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[11*]SC', '[16*]c1ccccc1[16*]', ['11', '16']]] |
O=C(C1CCOC1)N1CCCC1c1nc(-c2ccccc2Cl)c[nH]1 | {
"ESOL (logS)": -6.101109000000001,
"LogP": 3.4301000000000013,
"Molecular Weight": 345.83000000000004,
"QED": 0.9267303857440554
} | C18H20ClN3O2 | ['[1*]C([6*])=O', '[15*]C1CCOC1', '[5*]N1CCCC1[13*]', '[14*]c1c[nH]c([14*])n1', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[15*]C1CCOC1', ['6', '15']], ['[5*]N1CCCC1[13*]', '[14*]c1c[nH]c([14*])n1', ['13', '14']], ['[14*]c1c[nH]c([14*])n1', '[16*]c1ccccc1Cl', ['14', '16']]] |
Cn1cc(CNCCc2c[nH]c3ccc4c(c23)CCNC4=O)cn1 | {
"ESOL (logS)": -6.040428,
"LogP": 1.5196,
"Molecular Weight": 323.40000000000003,
"QED": 0.6233060952579559
} | C18H21N5O | ['[16*]c1cnn(C)c1', '[4*]C[8*]', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1c[nH]c2ccc3c(c12)CCNC3=O'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cnn(C)c1', ['8', '16']], ['[4*]CC[8*]', '[16*]c1c[nH]c2ccc3c(c12)CCNC3=O', ['8', '16']]] |
O=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)NCCN1CCOCC1 | {
"ESOL (logS)": -17.479730800000002,
"LogP": -0.13049999999999118,
"Molecular Weight": 760.9589999999994,
"QED": 0.11189394281418953
} | C36H56N8O8S | ['[1*]C(=O)C[C@H](O)[C@@H]([4*])C[8*]', '[15*]C1CCCCC1', '[5*]N[5*]', '[1*]C(=O)C([4*])C[8*]', '[14*]c1c[nH]cn1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]NS(=O)(=O)N1CCOCC1', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[C@H](O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[C@H](O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[8... |
CC(C)(C)c1ccc(C2CCCN2S(C)(=O)=O)cc1 | {
"ESOL (logS)": -4.873588200000001,
"LogP": 3.0806000000000022,
"Molecular Weight": 281.42099999999994,
"QED": 0.8351477914115729
} | C15H23NO2S | ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', '[5*]N1CCCC1[13*]', '[12*]S(C)(=O)=O'] | [['[5*]N1CCCC1[13*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[5*]N1CCCC1[13*]', '[16*]c1ccc([16*])cc1', ['13', '16']]] |
CCCn1c(SC(C)C(=O)N(C)CCC#N)n[nH]c1=O | {
"ESOL (logS)": -6.9272512,
"LogP": 0.8340799999999999,
"Molecular Weight": 297.38399999999996,
"QED": 0.7522894479883769
} | C12H19N5O2S | ['[8*]CCC', '[9*]n1c([14*])n[nH]c1=O', '[11*]S[11*]', '[1*]C(=O)C([4*])C', '[5*]N([5*])C', '[4*]CCC#N'] | [['[1*]C(=O)C([4*])C', '[5*]N([5*])C', ['1', '5']], ['[4*]CCC#N', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[8*]CCC', '[9*]n1c([14*])n[nH]c1=O', ['8', '9']], ['[11*]S[11*]', '[9*]n1c([14*])n[nH]c1=O', ['11', '14']]] |
CC(NC(=O)c1cccc(C#N)c1)c1cccc(N2CCCC2)c1 | {
"ESOL (logS)": -6.815502000000002,
"LogP": 3.6494800000000023,
"Molecular Weight": 319.40800000000013,
"QED": 0.9356194357646368
} | C20H21N3O | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(C#N)c1', '[16*]c1cccc([16*])c1', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC1', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(C#N)c1', ['6', '16']], ['[4*]C([8*])C', '[16*]c1cccc([16*])c1', ['8', '16']]] |
COc1ccccc1C(O)CCC(=O)Nc1ccccc1F | {
"ESOL (logS)": -7.9012226000000005,
"LogP": 3.2866000000000017,
"Molecular Weight": 303.33299999999997,
"QED": 0.8606730196998741
} | C17H18FNO3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[1*]C(=O)CCC([8*])O', '[5*]N[5*]', '[16*]c1ccccc1F'] | [['[1*]C(=O)CCC([8*])O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1F', ['5', '16']], ['[1*]C(=O)CCC([8*])O', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CC1CCCNC1CCCO | {
"ESOL (logS)": -3.4936033999999996,
"LogP": 1.147,
"Molecular Weight": 157.257,
"QED": 0.6437790898027461
} | C9H19NO | ['[13*]C1NCCCC1C', '[8*]CCCO'] | [['[8*]CCCO', '[13*]C1NCCCC1C', ['8', '13']]] |
CCOc1ccc(OCC)c(NCC2CCOC2)c1 | {
"ESOL (logS)": -8.1826006,
"LogP": 2.9324000000000012,
"Molecular Weight": 265.35299999999995,
"QED": 0.8225402550507769
} | C15H23NO3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]O[3*]', '[4*]CC', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCOC1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[4*]C[8*]', '[15*]C1CCOC1'... |
CCn1nc(C)c(CNCc2c[nH]nc2-c2cc3ccccc3o2)c1C | {
"ESOL (logS)": -8.470457800000002,
"LogP": 3.945940000000002,
"Molecular Weight": 349.4380000000001,
"QED": 0.5528604983635804
} | C20H23N5O | ['[8*]CC', '[9*]n1nc(C)c([16*])c1C', '[4*]C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1n[nH]cc1[16*]', '[14*]c1cc2ccccc2o1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]CC', '[9*]n1nc(C)c([16*])c1C', ['8', '9']], ['[4*]C[8*]', '[9*]n1nc(C)c([16*])c1C', ['8', '16']], ['[4*]C[8*]', '[14*]c1n[nH]cc1[16*]', ['8', '16']], ['[14*]c1n[nH]cc1[16*]', '[14*]c1cc2ccccc2o1', ['14', '14']]] |
Cc1cccc(COC(=O)Cn2nnc3ccccc32)c1 | {
"ESOL (logS)": -5.778518600000001,
"LogP": 2.4831200000000004,
"Molecular Weight": 281.31500000000005,
"QED": 0.6893540483640314
} | C16H15N3O2 | ['[16*]c1cccc(C)c1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[9*]n1nnc2ccccc21'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)C[8*]', '[9*]n1nnc2ccccc21', ['8', '9']], ['[4*]C[8*]', '[16*]c1cccc(C)c1', ['8', '16']]] |
CCCn1nccc1C(=O)N(Cc1ccccn1)CC1CCCO1 | {
"ESOL (logS)": -8.3071642,
"LogP": 2.509500000000001,
"Molecular Weight": 328.41600000000017,
"QED": 0.7834094568516525
} | C18H24N4O2 | ['[8*]CCC', '[9*]n1nccc1[14*]', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1ccccn1', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1nccc1[14*]', ['6', '14']], ['[8*]CCC', '[9*]n1nccc1[14*]', ['8', '9']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8',... |
Cc1cccc(OCC(C)NC(=O)c2nc3ccccc3c(=O)[nH]2)c1 | {
"ESOL (logS)": -6.7659064,
"LogP": 2.42882,
"Molecular Weight": 337.3790000000001,
"QED": 0.7487965050122212
} | C19H19N3O3 | ['[16*]c1cccc(C)c1', '[3*]O[3*]', '[4*]CC([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nc2ccccc2c(=O)[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(C)c1', ['3', '16']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc2ccccc2c(=O)[nH]1', ['6', '14']]] |
c1cnc(N2CCC3(CCN(CC4CCOCC4)CC3)C2)nc1 | {
"ESOL (logS)": -5.0751488,
"LogP": 2.1955,
"Molecular Weight": 316.44900000000007,
"QED": 0.8549420032014732
} | C18H28N4O | ['[14*]c1ncccn1', '[5*]N1CCC2(CC1)CCN([5*])C2', '[4*]C[8*]', '[15*]C1CCOCC1'] | [['[4*]C[8*]', '[5*]N1CCC2(CC1)CCN([5*])C2', ['4', '5']], ['[5*]N1CCC2(CC1)CCN([5*])C2', '[14*]c1ncccn1', ['5', '14']], ['[4*]C[8*]', '[15*]C1CCOCC1', ['8', '15']]] |
Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccc(Br)cc2)c1CSC1=NCCS1 | {
"ESOL (logS)": -7.827786400000002,
"LogP": 2.0949000000000004,
"Molecular Weight": 508.3870000000002,
"QED": 0.37698586368037246
} | C16H14BrN9O2S2 | ['[14*]c1nonc1N', '[9*]n1nnc([14*])c1[14*]', '[6*]C(=O)N/N=C/c1ccc(Br)cc1', '[4*]C[8*]', '[11*]SC1=NCCS1'] | [['[4*]C[8*]', '[11*]SC1=NCCS1', ['4', '11']], ['[6*]C(=O)N/N=C/c1ccc(Br)cc1', '[9*]n1nnc([14*])c1[14*]', ['6', '14']], ['[4*]C[8*]', '[9*]n1nnc([14*])c1[14*]', ['8', '14']], ['[9*]n1nnc([14*])c1[14*]', '[14*]c1nonc1N', ['9', '14']]] |
CCN(C(=O)c1cc(S(N)(=O)=O)c(C)o1)C1CCCCC1C | {
"ESOL (logS)": -5.940309400000001,
"LogP": 2.2762200000000004,
"Molecular Weight": 328.43400000000014,
"QED": 0.9171613942061356
} | C15H24N2O4S | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[14*]c1cc(S(N)(=O)=O)c(C)o1', '[15*]C1CCCCC1C'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CCCCC1C', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cc(S(N)(=O)=O)c(C)o1', ['6', '14']]] |
CC(Nc1ccc(-n2cccn2)nc1)c1ccco1 | {
"ESOL (logS)": -5.891658600000001,
"LogP": 3.033400000000001,
"Molecular Weight": 254.293,
"QED": 0.7771249775066403
} | C14H14N4O | ['[4*]C([8*])C', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[9*]n1cccn1', '[14*]c1ccco1'] | [['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[4*]C([8*])C', '[14*]c1ccco1', ['8', '14']], ['[9*]n1cccn1', '[14*]c1ccc([16*])cn1', ['9', '14']]] |
CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)NC(C)(C)C)N(C)Cc1ccc(N(C)C)cc1 | {
"ESOL (logS)": -16.097099800000002,
"LogP": 5.460500000000005,
"Molecular Weight": 600.8040000000001,
"QED": 0.2000848289694659
} | C36H48N4O4 | ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]C(C)(C)C', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4... |
COc1cccc(C(=O)Cn2cnc3c(cnn3C)c2=O)c1 | {
"ESOL (logS)": -4.8310174,
"LogP": 1.0214999999999999,
"Molecular Weight": 298.302,
"QED": 0.6719416178877652
} | C15H14N4O3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[6*]C(=O)C[8*]', '[9*]n1cnc2c(cnn2C)c1=O'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[6*]C(=O)C[8*]', '[16*]c1cccc([16*])c1', ['6', '16']], ['[6*]C(=O)C[8*]', '[9*]n1cnc2c(cnn2C)c1=O', ['8', '9']]] |
COc1ccc(-c2cc3c4nn(CC(=O)Nc5cc(OC)ccc5OC)c(=O)n4ccn3n2)cc1 | {
"ESOL (logS)": -8.795133400000001,
"LogP": 2.4752,
"Molecular Weight": 474.4770000000002,
"QED": 0.38552493375048363
} | C24H22N6O5 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[9*]n1nc2c3cc([14*])nn3ccn2c1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1nc2c3cc([14*])nn3ccn2c1=O', ... |
Cn1nc(S(N)(=O)=O)s/c1=N/C(=O)CN(CCN(CC(=O)O)CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C)CC(=O)O | {
"ESOL (logS)": -8.923737200000003,
"LogP": -5.100599999999996,
"Molecular Weight": 644.6960000000003,
"QED": 0.15859524685977644
} | C16H24N10O10S4 | ['[4*]CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C', '[5*]N([5*])[5*]', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[4*]CC(=O)O', '[4*]CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C', '[4*]CC(=O)O'] | [['[4*]CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(=O)O', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(=O)O', '[5*]N([5*])[5*]', ... |
CC1=NC(C)=C(C(=O)OCC(C)C)C(C2=CC=CN(C(=O)OC(C)(C)C)C2)/C1=C(\O)OCC(C)C | {
"ESOL (logS)": -11.101954000000006,
"LogP": 5.683300000000006,
"Molecular Weight": 488.62500000000034,
"QED": 0.3655150524139627
} | C27H40N2O6 | ['[1*]C(=O)C1=C(C)N=C(C)/C(=C(/O)O[3*])C1C1=CC=CN([5*])C1', '[3*]O[3*]', '[4*]CC(C)C', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[4*]CC(C)C'] | [['[1*]C(=O)C1=C(C)N=C(C)/C(=C(/O)O[3*])C1C1=CC=CN([5*])C1', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[1*]C(=O)C1=C(C)N=C(C)/C(=C(/O)O[3*])C1C1=CC=CN([5*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]CC(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[1*]C(=O)C1=C... |
O=C(C[C@@H]1[C@@H]2CN(C(=O)Cc3ccccn3)C[C@@H]21)Nc1cccnc1 | {
"ESOL (logS)": -6.399598,
"LogP": 1.7523,
"Molecular Weight": 336.39500000000004,
"QED": 0.9025498947680273
} | C19H20N4O2 | ['[1*]C(=O)C[8*]', '[5*]N1C[C@@H]2[C@H]([15*])[C@@H]2C1', '[1*]C(=O)C[8*]', '[14*]c1ccccn1', '[5*]N[5*]', '[16*]c1cccnc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N1C[C@@H]2[C@H]([15*])[C@@H]2C1', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[14*]c1ccccn1', ['8', '14']], ['[1*]C(=O)C[8*]', '[5*]N1C[C@@H]2[C@H]([15*])[C@@H]2C1', ['8', '15']]] |
CC(/C=N/n1c(S)nnc1-c1cc(C)[nH]n1)=C\c1ccccc1 | {
"ESOL (logS)": -6.3010742,
"LogP": 3.202720000000001,
"Molecular Weight": 324.41300000000007,
"QED": 0.5716588248103882
} | C16H16N6S | ['[7*]=C(C)/C=N/n1c([14*])nnc1S', '[14*]c1cc(C)[nH]n1', '[7*]=Cc1ccccc1'] | [['[7*]=C(C)/C=N/n1c([14*])nnc1S', '[7*]=Cc1ccccc1', ['7', '7']], ['[7*]=C(C)/C=N/n1c([14*])nnc1S', '[14*]c1cc(C)[nH]n1', ['14', '14']]] |
CC(C)NCCCCOc1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 | {
"ESOL (logS)": -10.081118800000002,
"LogP": 4.028200000000003,
"Molecular Weight": 383.44400000000013,
"QED": 0.5088420914976443
} | C22H25NO5 | ['[4*]C(C)C', '[5*]N[5*]', '[4*]CCCC[4*]', '[3*]O[3*]', '[14*]c1cc(=O)c2c(O)cc(O)c([16*])c2o1', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc(=O)c2c(O)cc(O)c([16*])c2o1', ['3', '16']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[14*]c1cc(=O)c2c(O)cc(O)c([16*])c2o1', '[16*]c1ccccc1', ['14', '16']]] |
COCCNc1nnc(-c2ccc(F)cc2)s1 | {
"ESOL (logS)": -6.2280474,
"LogP": 2.4025,
"Molecular Weight": 253.30200000000002,
"QED": 0.8311588806543617
} | C11H12FN3OS | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[16*]c1ccc(F)cc1'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[14*]c1nnc([14*])s1', '[16*]c1ccc(F)cc1', ['14', '16']]] |
c1cc2c(s1)CCN(c1ccc3nnnn3n1)C2 | {
"ESOL (logS)": -2.439927,
"LogP": 1.1434999999999993,
"Molecular Weight": 258.31000000000006,
"QED": 0.6548911302156337
} | C11H10N6S | ['[5*]N1CCc2sccc2C1', '[14*]c1ccc2nnnn2n1'] | [['[5*]N1CCc2sccc2C1', '[14*]c1ccc2nnnn2n1', ['5', '14']]] |
Cc1nc(CN(C)C(=O)Nc2nc(C)c(C)o2)cs1 | {
"ESOL (logS)": -5.1159524,
"LogP": 2.7202600000000006,
"Molecular Weight": 280.35299999999995,
"QED": 0.9379882325286732
} | C12H16N4O2S | ['[14*]c1csc(C)n1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1nc(C)c(C)o1'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc(C)c(C)o1', ['5', '14']], ['[4*]C[8*]', '[14*]c1csc(C)n1', ['8', '14']]] |
Nc1nnc(-c2nc(C3CCCCC3)n(-c3c(CC(=O)NC4CCCCC4)ccc(Cl)c3F)c2-c2ccc(F)c(Cl)c2)o1 | {
"ESOL (logS)": -13.240369800000005,
"LogP": 7.795600000000006,
"Molecular Weight": 629.5390000000002,
"QED": 0.21589515703530493
} | C31H32Cl2F2N6O2 | ['[14*]c1nnc(N)o1', '[9*]n1c([14*])nc([14*])c1[14*]', '[15*]C1CCCCC1', '[16*]c1ccc(Cl)c(F)c1[16*]', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[15*]C1CCCCC1', '[16*]c1ccc(F)c(Cl)c1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(Cl)c(F)c1[16*]', ['8', '16']], ['[9*]n1c([14*])nc([14*])c1[14*]', '[16*]c1ccc(Cl)c(F)c1[16*]', ['9', '16']], ['[14*]c1nnc(N)o1', '[9*]n1c([14*])nc([14*])c1[14*]', ['14', '14']], ['[9*]n1c([14*])nc([... |
CC(C)=CC[C@H](OC(=O)/C=C/c1ccccc1)C1=CC(=O)c2c(O)ccc(O)c2C1=O | {
"ESOL (logS)": -9.108720000000005,
"LogP": 4.384700000000005,
"Molecular Weight": 418.4450000000002,
"QED": 0.312395366148964
} | C25H22O6 | ['[7*]=C(C)C', '[4*][C@@H](CC=[7*])C1=CC(=O)c2c(O)ccc(O)c2C1=O', '[3*]O[3*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccccc1'] | [['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*][C@@H](CC=[7*])C1=CC(=O)c2c(O)ccc(O)c2C1=O', ['3', '4']], ['[7*]=C(C)C', '[4*][C@@H](CC=[7*])C1=CC(=O)c2c(O)ccc(O)c2C1=O', ['7', '7']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccccc1', ['7', '7']]] |
Cc1cc(N2CCOCC2)nnc1Nn1c(C)ccc1C | {
"ESOL (logS)": -4.5862262000000005,
"LogP": 1.91516,
"Molecular Weight": 287.3670000000001,
"QED": 0.9343707571616414
} | C15H21N5O | ['[14*]c1cc(C)c(Nn2c(C)ccc2C)nn1', '[5*]N1CCOCC1'] | [['[5*]N1CCOCC1', '[14*]c1cc(C)c(Nn2c(C)ccc2C)nn1', ['5', '14']]] |
CCOC(=O)C=C(C)NS(=O)(=O)Cc1ccccc1 | {
"ESOL (logS)": -6.697690799999999,
"LogP": 1.5729,
"Molecular Weight": 283.349,
"QED": 0.6351626630849402
} | C13H17NO4S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C=[7*]', '[5*]NC(=[7*])C', '[8*]CS([12*])(=O)=O', '[16*]c1ccccc1'] | [['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]NC(=[7*])C', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[1*]C(=O)C=[7*]', '[5*]NC(=[7*])C', ['7', '7']], ['[8*]CS([12*])(=O)=O', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cccc(C(=O)NC(C)C)c1NC(=O)c1cnc(C(F)(F)F)nc1C(C)C | {
"ESOL (logS)": -8.396392400000003,
"LogP": 4.317720000000003,
"Molecular Weight": 408.4240000000001,
"QED": 0.7719106274621393
} | C20H23F3N4O2 | ['[16*]c1cccc(C)c1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ncc([16*])c([14*])n1', '[8*]C(F)(F)F', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(C)c1[16*]', ['6', '16']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])c([14*])n1', ['6', '16']], ['[8*]C(F)(F)F', '... |
CC#Cc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O | {
"ESOL (logS)": -4.341217800000004,
"LogP": 4.370700000000005,
"Molecular Weight": 324.46400000000006,
"QED": 0.6957285466047122
} | C22H28O2 | ['CC#Cc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O'] | [] |
CC(O)(CNC(=O)C1CC=CC1)c1ccccc1Cl | {
"ESOL (logS)": -5.9273924000000004,
"LogP": 2.629900000000001,
"Molecular Weight": 279.767,
"QED": 0.8326549644641675
} | C15H18ClNO2 | ['[4*]CC([8*])(C)O', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC=CC1', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])(C)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC=CC1', ['6', '15']], ['[4*]CC([8*])(C)O', '[16*]c1ccccc1Cl', ['8', '16']]] |
Cc1ccc(N)c(C)c1NC(=O)CCC1CCCCC1 | {
"ESOL (logS)": -6.873652800000002,
"LogP": 4.1846400000000035,
"Molecular Weight": 274.408,
"QED": 0.8089978917730374
} | C17H26N2O | ['[16*]c1c(C)ccc(N)c1C', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[15*]C1CCCCC1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(C)ccc(N)c1C', ['5', '16']], ['[1*]C(=O)CC[8*]', '[15*]C1CCCCC1', ['8', '15']]] |
CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)CC)[C@@H](C)CC | {
"ESOL (logS)": -35.881504800000016,
"LogP": -3.983399999999973,
"Molecular Weight": 1500.8139999999999,
"QED": 0.016839272465796695
} | C68H117N21O17 | ['[1*]C(=O)[C@@H]([4*])CCCC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCN=C(N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', '[1*]C([6*])=O', '[13*][C@@H]1CCCCNC(=O)CC[C@H]([15*])C(=O)N[C@@H](C)C(=O)N[C@@H]([13*])C(=O)N1'... | [['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCN=C(N)N', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']... |
Cc1nc(CN2CCCC(c3nccn3Cc3ccccc3)C2)co1 | {
"ESOL (logS)": -7.568596400000002,
"LogP": 3.607420000000003,
"Molecular Weight": 336.4390000000001,
"QED": 0.7140085765088
} | C20H24N4O | ['[14*]c1coc(C)n1', '[4*]C[8*]', '[5*]N1CCCC([15*])C1', '[9*]n1ccnc1[14*]', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N1CCCC([15*])C1', ['4', '5']], ['[8*]C[8*]', '[9*]n1ccnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[14*]c1coc(C)n1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1ccnc1[14*]', '[5*]N1CCCC([15*])C1', ['14', '15']]] |
c1ccc(-c2cnc[nH]2)c(OCCn2cccn2)c1 | {
"ESOL (logS)": -6.2685026,
"LogP": 2.3522,
"Molecular Weight": 254.29299999999998,
"QED": 0.7600266785520865
} | C14H14N4O | ['[16*]c1ccccc1[16*]', '[14*]c1cnc[nH]1', '[3*]O[3*]', '[4*]CC[8*]', '[9*]n1cccn1'] | [['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC[8*]', '[9*]n1cccn1', ['8', '9']], ['[14*]c1cnc[nH]1', '[16*]c1ccccc1[16*]', ['14', '16']]] |
FC(F)(F)c1ccc(Nc2nc(N3CCSCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1 | {
"ESOL (logS)": -9.371352800000004,
"LogP": 5.811200000000004,
"Molecular Weight": 554.5640000000002,
"QED": 0.4087112009416493
} | C25H24F6N6S | ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[5*]N1CCc2nc([14*])nc([14*])c2CC1', '[5*]N1CCSCC1', '[14*]c1ncccc1[16*]', '[8*]C(F)(F)F'] | [['[5*]N[5*]', '[5*]N1CCc2nc([14*])nc([14*])c2CC1', ['5', '14']], ['[5*]N1CCSCC1', '[5*]N1CCc2nc([14*])nc([14*])c2CC1', ['5', '14']], ['[5*]N1CCc2nc([14*])nc([14*])c2CC1', '[14*]c1ncccc1[16*]', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*... |
CC(C)CNC(=N)c1ccc(Oc2ccnc3cc(Cl)ccc23)cc1 | {
"ESOL (logS)": -8.712314700000004,
"LogP": 5.251470000000004,
"Molecular Weight": 353.853,
"QED": 0.4860837278841979
} | C20H20ClN3O | ['[4*]CC(C)C', '[5*]NC(=N)c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccnc2cc(Cl)ccc12'] | [['[3*]O[3*]', '[5*]NC(=N)c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccnc2cc(Cl)ccc12', ['3', '16']], ['[4*]CC(C)C', '[5*]NC(=N)c1ccc([16*])cc1', ['4', '5']]] |
O[C@@H]1[C@@H](C=C(Br)Br)O[C@@H](n2cnc3c(NC4CC4)ncnc32)[C@@H]1O | {
"ESOL (logS)": -5.9730368,
"LogP": 1.6509999999999994,
"Molecular Weight": 461.11400000000015,
"QED": 0.6364826543737214
} | C14H15Br2N5O3 | ['[13*][C@@H]1O[C@H](C=C(Br)Br)[C@@H](O)[C@H]1O', '[9*]n1cnc2c([14*])ncnc21', '[5*]N[5*]', '[15*]C1CC1'] | [['[5*]N[5*]', '[9*]n1cnc2c([14*])ncnc21', ['5', '14']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[9*]n1cnc2c([14*])ncnc21', '[13*][C@@H]1O[C@H](C=C(Br)Br)[C@@H](O)[C@H]1O', ['9', '13']]] |
CSCc1ccc(C(=O)N[C@@H](Cc2c[nH+]c[nH]2)C(=O)[O-])o1 | {
"ESOL (logS)": -6.082705400000001,
"LogP": -0.6241999999999988,
"Molecular Weight": 309.3470000000001,
"QED": 0.7073353356140362
} | C13H15N3O4S | ['[11*]SC', '[4*]C[8*]', '[14*]c1ccc([14*])o1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@@H](C[8*])C(=O)[O-]', '[14*]c1c[nH+]c[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](C[8*])C(=O)[O-]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[11*]SC', ['4', '11']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[4*]C[8*]', '[14*]c1ccc([14*])o1', ['8', '14']], ['[4*][C@@H](C[8*])C(=O)[O-]', '[14*]c1c[nH+]c[nH]1', ['8', '14']]] |
Cc1noc(NC(=O)C2CC(=O)N(CC(F)(F)F)C2)n1 | {
"ESOL (logS)": -3.9339569999999995,
"LogP": 0.7273199999999995,
"Molecular Weight": 292.217,
"QED": 0.8867770914684541
} | C10H11F3N4O3 | ['[14*]c1nc(C)no1', '[5*]N[5*]', '[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', '[8*]CC(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc(C)no1', ['5', '14']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[8*]CC(F)(F)F', '[10*]N1CC([15*])CC1=O', ['8', '10']]] |
CCc1cccc2c(C(=O)C(F)(F)F)cn(CC(=O)NCC3CCCO3)c12 | {
"ESOL (logS)": -8.364425400000002,
"LogP": 3.243900000000002,
"Molecular Weight": 382.3820000000002,
"QED": 0.7806108847673768
} | C19H21F3N2O3 | ['[8*]CC', '[9*]n1cc([16*])c2cccc([16*])c21', '[6*]C(=O)C(F)(F)F', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[6*]C(=O)C(F)(F)F', '[9*]n1cc([16*])c2cccc([16*])c21', ['6', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cc([16*])c2cccc([16*])c21', ['8', '9']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[8*]CC', '[9*]n1cc([16*])c2cccc([16*])c21', ['8', ... |
CC(=O)N1CCN(C(=O)CCNc2cc[nH+]c3cc(F)ccc23)CC1 | {
"ESOL (logS)": -5.4874586,
"LogP": 1.2856999999999994,
"Molecular Weight": 345.39800000000014,
"QED": 0.9078916021588409
} | C18H22FN4O2+ | ['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[16*]c1cc[nH+]c2cc(F)ccc12'] | [['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc[nH+]c2cc(F)ccc12', ['5', '16']]] |
Cc1c2ccncc2c(C)c2c1[nH]c1ccccc12.Cl | {
"ESOL (logS)": -4.553201000000002,
"LogP": 4.9079400000000035,
"Molecular Weight": 282.774,
"QED": 0.48772768576481357
} | C17H15ClN2 | ['Cc1c2ccncc2c(C)c2c1[nH]c1ccccc12', 'Cl'] | [] |
COc1ccc(N)cc1COc1cc(C)ccc1C | {
"ESOL (logS)": -6.3196058000000015,
"LogP": 3.4732400000000023,
"Molecular Weight": 257.33299999999997,
"QED": 0.852843885577905
} | C16H19NO2 | ['[3*]OC', '[16*]c1ccc(N)cc1[16*]', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1cc(C)ccc1C'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc(N)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc(C)ccc1C', ['3', '16']], ['[4*]C[8*]', '[16*]c1ccc(N)cc1[16*]', ['8', '16']]] |
CCCCc1nnc(NC(=O)C2CCN(C(=O)C3CC3)CC2)s1 | {
"ESOL (logS)": -7.524772200000001,
"LogP": 2.4678000000000004,
"Molecular Weight": 336.4610000000001,
"QED": 0.8657335536965121
} | C16H24N4O2S | ['[8*]CCCC', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[8*]CCCC', '[14*]c1nnc([14*])s1', ['8', '14']]] |
CN1CC(NC(=O)N(CCCO)C2CCc3ccccc32)CCC1=O | {
"ESOL (logS)": -6.4156276000000005,
"LogP": 1.6886999999999996,
"Molecular Weight": 345.4430000000001,
"QED": 0.8528779649887729
} | C19H27N3O3 | ['[15*]C1CCC(=O)N(C)C1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C1CCc2ccccc21', '[4*]CCCO'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C1CCc2ccccc21', ['1', '5']], ['[4*]CCCO', '[5*]N([5*])C1CCc2ccccc21', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCC(=O)N(C)C1', ['5', '15']]] |
CCC(CC)(c1ccc(OC(=O)N(C)C)cc1)c1ccc(N(C)C(C)=O)cc1 | {
"ESOL (logS)": -9.500078800000002,
"LogP": 4.835800000000005,
"Molecular Weight": 382.5040000000001,
"QED": 0.7184957694620517
} | C23H30N2O3 | ['[8*]C([8*])(CC)CC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N(C)C', '[16*]c1ccc([16*])cc1', '[5*]N([5*])C', '[1*]C(C)=O'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C(C)=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N([5*])C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]C([8*])(CC)CC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C([8*])(CC)CC'... |
CCCc1ncc(C(=O)O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1 | {
"ESOL (logS)": -9.370085200000002,
"LogP": 3.947300000000002,
"Molecular Weight": 364.40100000000007,
"QED": 0.6621784439252089
} | C21H20N2O4 | ['[8*]CCC', '[9*]n1c([14*])cnc1[14*]', '[6*]C(=O)O', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1[16*]', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[9*]n1c([14*])cnc1[14*]', ['6', '14']], ['[6*]C(=O)O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[8*]C[8*]', '[9*]n1c([14*])cnc1[14*]', ['8', '9']], ['[8*]CCC', '[9*]n1c([14*])cnc1[14*]', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1[16*]', ['16',... |
COC(=O)COc1cccc(CN2C(=O)N(c3cnn(Cc4c(C)noc4C)c3)C(=O)C2(C)C)c1 | {
"ESOL (logS)": -9.937683000000003,
"LogP": 2.835440000000001,
"Molecular Weight": 481.5090000000003,
"QED": 0.3558206886904246
} | C24H27N5O6 | ['[3*]OC', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[8*]C[8*]', '[10*]N1C(=O)N([10*])C(C)(C)C1=O', '[9*]n1cc([16*])cn1', '[8*]C[8*]', '[16*]c1c(C)noc1C'] | [['[1*]C(=O)C[4*]', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[8*]C[8*]', '[9*]n1cc([16*])cn1', ['8', '9']], ['[8*]C[8*]', '[10*]N1C(=O)N([10*])C(C)(C)C1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[8*]C[8*]', '[... |
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O)C(C)C | {
"ESOL (logS)": -33.546555799999986,
"LogP": -2.773860000000015,
"Molecular Weight": 1165.4979999999991,
"QED": 0.016736627295189217
} | C53H100N18O11 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@... | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ... |
COc1cccc(CN2CCc3nc(C(=O)N(C)C)sc3CC2)c1 | {
"ESOL (logS)": -6.1581106000000005,
"LogP": 2.454300000000001,
"Molecular Weight": 345.4680000000001,
"QED": 0.8538809319652648
} | C18H23N3O2S | ['[3*]OC', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N1CCc2nc([14*])sc2CC1', '[1*]C([6*])=O', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCc2nc([14*])sc2CC1', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCc2nc([14*])sc2CC1', ['6', '14']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
COC(=O)NCC(=O)N1CCCCCC1c1ccncc1 | {
"ESOL (logS)": -4.721595199999999,
"LogP": 1.8812999999999995,
"Molecular Weight": 291.35099999999994,
"QED": 0.9226948070087796
} | C15H21N3O3 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCCCCC1[13*]', '[16*]c1ccncc1'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCCCC1[13*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCCCC1[13*]', '[16*]c1ccncc1', ['13', '16']]] |
Nc1nc(CCC(=O)N2CC[C@H](Cc3cccc(CO)c3)C2)cs1 | {
"ESOL (logS)": -7.3719836,
"LogP": 2.2414000000000005,
"Molecular Weight": 345.468,
"QED": 0.841408628133856
} | C18H23N3O2S | ['[14*]c1csc(N)n1', '[1*]C(=O)CC[8*]', '[5*]N1CC[C@H]([15*])C1', '[8*]C[8*]', '[16*]c1cccc([16*])c1', '[8*]CO'] | [['[1*]C(=O)CC[8*]', '[5*]N1CC[C@H]([15*])C1', ['1', '5']], ['[1*]C(=O)CC[8*]', '[14*]c1csc(N)n1', ['8', '14']], ['[8*]C[8*]', '[5*]N1CC[C@H]([15*])C1', ['8', '15']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[8*]CO', '[16*]c1cccc([16*])c1', ['8', '16']]] |
O=C(Cc1ccccc1OCc1ccccc1)Nn1cnnc1 | {
"ESOL (logS)": -7.1627512,
"LogP": 2.1699,
"Molecular Weight": 308.341,
"QED": 0.757509148152748
} | C17H16N4O2 | ['[8*]CC(=O)Nn1cnnc1', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[8*]CC(=O)Nn1cnnc1', '[16*]c1ccccc1[16*]', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(C)Cc1ccc(CC(=O)NCC(=O)NC2CC2)cc1 | {
"ESOL (logS)": -7.692136199999999,
"LogP": 1.8223999999999996,
"Molecular Weight": 288.391,
"QED": 0.8038672295996032
} | C17H24N2O2 | ['[8*]CC(C)C', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[8*]CC(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC(Cc1ccccc1F)NC(=O)Cc1csc(C(C)C)n1 | {
"ESOL (logS)": -8.330849600000002,
"LogP": 3.6955000000000027,
"Molecular Weight": 320.43300000000005,
"QED": 0.8816760087186549
} | C17H21FN2OS | ['[4*]C(C)C[8*]', '[16*]c1ccccc1F', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', '[8*]C(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[8*]C(C)C', '[14*]c1csc([14*])n1', ['8', '14']], ['[4*]C(C)C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
COc1cc(CN(C(=O)COc2ccc(Br)cc2)c2ccccn2)cc(OC)c1OC | {
"ESOL (logS)": -11.949293000000004,
"LogP": 4.4821000000000035,
"Molecular Weight": 487.3500000000002,
"QED": 0.4434909080987147
} | C23H23BrN2O5 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(Br)cc1', '[14*]c1ccccn1', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(Br)cc1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1',... |
Nc1c(NCc2ccc3c(c2)OCO3)ncnc1Nc1cccnc1 | {
"ESOL (logS)": -6.498467000000001,
"LogP": 2.5382000000000007,
"Molecular Weight": 336.355,
"QED": 0.6523176549434334
} | C17H16N6O2 | ['[14*]c1ncnc([14*])c1N', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', '[5*]N[5*]', '[16*]c1cccnc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc([14*])c1N', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncnc([14*])c1N', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
O=C(Cc1ccc2ccccc2c1)Nc1ccc(-n2cnnn2)cc1 | {
"ESOL (logS)": -6.333971600000001,
"LogP": 2.9967000000000006,
"Molecular Weight": 329.363,
"QED": 0.6245481976264743
} | C19H15N5O | ['[1*]C(=O)C[8*]', '[16*]c1ccc2ccccc2c1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[9*]n1cnnn1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc2ccccc2c1', ['8', '16']], ['[9*]n1cnnn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CC(C)NC(=O)CSc1ccc(Cl)cc1N | {
"ESOL (logS)": -5.6739058,
"LogP": 2.5389,
"Molecular Weight": 258.774,
"QED": 0.6446537823924965
} | C11H15ClN2OS | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[16*]c1ccc(Cl)cc1N'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[16*]c1ccc(Cl)cc1N', ['11', '16']]] |
COc1ccc([C@H](N)C[NH+](C)C2CCCC2)cc1 | {
"ESOL (logS)": -5.5480925999999995,
"LogP": 1.1523,
"Molecular Weight": 249.37799999999996,
"QED": 0.8216384412169357
} | C15H25N2O+ | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[C@H]([8*])N', '[5*][NH+]([5*])C', '[15*]C1CCCC1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[C@H]([8*])N', '[5*][NH+]([5*])C', ['4', '5']], ['[5*][NH+]([5*])C', '[15*]C1CCCC1', ['5', '15']], ['[4*]C[C@H]([8*])N', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=C(N/N=C/c1ccc(O)cc1O)c1ccc(O)cc1 | {
"ESOL (logS)": -4.141410999999999,
"LogP": 1.5672999999999997,
"Molecular Weight": 272.26,
"QED": 0.5027556064948171
} | C14H12N2O4 | ['[6*]C(=O)N/N=C/c1ccc(O)cc1O', '[16*]c1ccc(O)cc1'] | [['[6*]C(=O)N/N=C/c1ccc(O)cc1O', '[16*]c1ccc(O)cc1', ['6', '16']]] |
OC(CSc1ccc2ccccc2c1)Cn1c2ccccc2c2ccccc21 | {
"ESOL (logS)": -9.497366200000004,
"LogP": 6.100900000000005,
"Molecular Weight": 383.5160000000001,
"QED": 0.37095195534558134
} | C25H21NOS | ['[4*]CC(O)C[8*]', '[11*]S[11*]', '[16*]c1ccc2ccccc2c1', '[9*]n1c2ccccc2c2ccccc21'] | [['[4*]CC(O)C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]CC(O)C[8*]', '[9*]n1c2ccccc2c2ccccc21', ['8', '9']], ['[11*]S[11*]', '[16*]c1ccc2ccccc2c1', ['11', '16']]] |
Cc1n[nH]c(=O)c(C(=O)NCc2ccccc2)c1C | {
"ESOL (logS)": -4.1547627999999985,
"LogP": 1.3167399999999996,
"Molecular Weight": 257.29299999999995,
"QED": 0.8703365364671687
} | C14H15N3O2 | ['[16*]c1c(C)c(C)n[nH]c1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c(C)c(C)n[nH]c1=O', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(=O)c1ccc(NC(=O)NCc2ncc(C)s2)cc1C | {
"ESOL (logS)": -6.354070600000002,
"LogP": 3.2842400000000023,
"Molecular Weight": 303.387,
"QED": 0.8514381429658772
} | C15H17N3O2S | ['[6*]C(C)=O', '[16*]c1ccc([16*])c(C)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ncc(C)s1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])c(C)c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1ncc(C)s1', ['8', '14']]] |
CN(CC1(CO)CCOCC1)C(=O)COCc1ccccc1 | {
"ESOL (logS)": -7.509758999999999,
"LogP": 1.4506999999999992,
"Molecular Weight": 307.38999999999993,
"QED": 0.8281777766479386
} | C17H25NO4 | ['[5*]N([5*])C', '[4*]C[8*]', '[15*]C1([15*])CCOCC1', '[8*]CO', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[15*]C1([15*])CCOCC1', ['8', '15']], ['[8*]CO', '[15*]C1([15*])CCOCC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']... |
COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)N(C)Cc3ccccc3)CC2)c1 | {
"ESOL (logS)": -9.112513400000001,
"LogP": 2.7631000000000006,
"Molecular Weight": 432.5420000000002,
"QED": 0.6725157688997715
} | C22H28N2O5S | ['[3*]OC', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', '[3*]OC', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', ['3', '16']], ['[3*]OC', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CC... |
Cc1ccc2nc(NCCCNC(=O)Nc3ccccc3)c3c4ccccc4[nH]c3c2c1 | {
"ESOL (logS)": -10.098718600000002,
"LogP": 5.801420000000004,
"Molecular Weight": 423.52000000000015,
"QED": 0.2605157276693428
} | C26H25N5O | ['[14*]c1nc2ccc(C)cc2c2[nH]c3ccccc3c12', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['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*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2ccc(C)cc2c2[nH]c3ccccc3c12', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']]] |
C=CC(=O)Nc1cccc(N(C)c2nc(Nc3ccc(OCCO)cc3)ncc2F)c1 | {
"ESOL (logS)": -10.747741600000001,
"LogP": 3.6228000000000016,
"Molecular Weight": 423.44800000000015,
"QED": 0.4521460968706524
} | C22H22FN5O3 | ['[1*]C(=O)C=C', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]N([5*])C', '[14*]c1ncc(F)c([14*])n1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CCO'] | [['[1*]C(=O)C=C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCO', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N([5*])C', '[14*]c1ncc(F)c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncc(F)c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N([5*])C', '[16... |
CC1(C)S[C@@H]2[C@H](n3cc(-c4ccccc4)nn3)C(=O)N2[C@H]1C(=O)O | {
"ESOL (logS)": -4.7621082,
"LogP": 1.6330999999999993,
"Molecular Weight": 344.39600000000013,
"QED": 0.8516593170255671
} | C16H16N4O3S | ['[13*][C@@H]1N2C(=O)[C@@H]([15*])[C@H]2SC1(C)C', '[9*]n1cc([14*])nn1', '[16*]c1ccccc1', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[13*][C@@H]1N2C(=O)[C@@H]([15*])[C@H]2SC1(C)C', ['6', '13']], ['[9*]n1cc([14*])nn1', '[13*][C@@H]1N2C(=O)[C@@H]([15*])[C@H]2SC1(C)C', ['9', '15']], ['[9*]n1cc([14*])nn1', '[16*]c1ccccc1', ['14', '16']]] |
O=C(c1ccccc1CN1CCOCC1)C1CCCCC1 | {
"ESOL (logS)": -6.451432600000002,
"LogP": 3.2818000000000023,
"Molecular Weight": 287.403,
"QED": 0.7959518030376989
} | C18H25NO2 | ['[6*]C([6*])=O', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N1CCOCC1', '[15*]C1CCCCC1'] | [['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[6*]C([6*])=O', '[15*]C1CCCCC1', ['6', '15']], ['[6*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
COc1ccc(OC)c(S(=O)(=O)N(C)Cc2ccccc2F)c1 | {
"ESOL (logS)": -7.7982736,
"LogP": 2.6636000000000015,
"Molecular Weight": 339.388,
"QED": 0.811849781131683
} | C16H18FNO4S | ['[3*]OC', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', '[3*]OC', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1F'] | [['[3*]OC', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', ['3', '16']], ['[3*]OC', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
Cc1ccc(-c2nnc(Nc3ccc(C(N)=O)cc3)c3ccccc23)cc1S(N)(=O)=O | {
"ESOL (logS)": -7.583582200000001,
"LogP": 3.0951200000000005,
"Molecular Weight": 433.49300000000017,
"QED": 0.4415433228413858
} | C22H19N5O3S | ['[16*]c1ccc(C)c(S(N)(=O)=O)c1', '[14*]c1nnc([14*])c2ccccc12', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[6*]C(N)=O'] | [['[5*]N[5*]', '[14*]c1nnc([14*])c2ccccc12', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1nnc([14*])c2ccccc12', '[16*]c1ccc(C)c(S(N)(=O)=O)c1', ['14', '16']]] |
CC(C)Cc1ccc(S(=O)(=O)NCc2nc3cccnc3n2Cc2ccccc2)cc1 | {
"ESOL (logS)": -10.676961000000002,
"LogP": 4.156600000000003,
"Molecular Weight": 434.5650000000001,
"QED": 0.4518108858544718
} | C24H26N4O2S | ['[8*]CC(C)C', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[4*]C[8*]', '[9*]n1c([14*])nc2cccnc21', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[8*]C[8*]', '[9*]n1c([14*])nc2cccnc21', ['8', '9']], ['[4*]C[8*]', '[9*]n1c([14*])nc2cccnc21', ['8', '14']], ['[8*]CC(C)C', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CSc1nn(-c2ccccc2)c2cc(CCC3CCNCC3)ccc12 | {
"ESOL (logS)": -8.337565800000004,
"LogP": 4.679600000000003,
"Molecular Weight": 351.5190000000001,
"QED": 0.6770049342821481
} | C21H25N3S | ['[11*]SC', '[9*]n1nc([14*])c2ccc([16*])cc21', '[16*]c1ccccc1', '[8*]CC[8*]', '[15*]C1CCNCC1'] | [['[8*]CC[8*]', '[15*]C1CCNCC1', ['8', '15']], ['[8*]CC[8*]', '[9*]n1nc([14*])c2ccc([16*])cc21', ['8', '16']], ['[9*]n1nc([14*])c2ccc([16*])cc21', '[16*]c1ccccc1', ['9', '16']], ['[11*]SC', '[9*]n1nc([14*])c2ccc([16*])cc21', ['11', '14']]] |
Cc1cc(N[C@H](CCCCNCCCc2ccc(F)cc2)C(=O)NO)cc(C)c1F | {
"ESOL (logS)": -13.4769504,
"LogP": 4.260240000000002,
"Molecular Weight": 419.5160000000001,
"QED": 0.23565105372178352
} | C23H31F2N3O2 | ['[16*]c1cc(C)c(F)c(C)c1', '[5*]N[5*]', '[4*]CCCC[C@@H]([4*])C(=O)NO', '[5*]N[5*]', '[4*]CCC[8*]', '[16*]c1ccc(F)cc1'] | [['[4*]CCCC[C@@H]([4*])C(=O)NO', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[C@@H]([4*])C(=O)NO', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(C)c(F)c(C)c1', ['5', '16']], ['[4*]CCC[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
Cc1noc(C)c1-c1ncncc1Br | {
"ESOL (logS)": -3.473231600000001,
"LogP": 2.5109400000000006,
"Molecular Weight": 254.08700000000002,
"QED": 0.7840535019778728
} | C9H8BrN3O | ['[16*]c1c(C)noc1C', '[14*]c1ncncc1Br'] | [['[14*]c1ncncc1Br', '[16*]c1c(C)noc1C', ['14', '16']]] |
Cc1ccc2[nH]nc(C(=O)Nc3ccc4[nH]ncc4c3)c2c1 | {
"ESOL (logS)": -4.620096400000001,
"LogP": 2.9999200000000004,
"Molecular Weight": 291.3140000000001,
"QED": 0.5303440268380031
} | C16H13N5O | ['[14*]c1n[nH]c2ccc(C)cc12', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2[nH]ncc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2[nH]ncc2c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1n[nH]c2ccc(C)cc12', ['6', '14']]] |
O=C(C[C@H]1C[NH2+]CCO1)N1CCCC1 | {
"ESOL (logS)": -1.7029918000000008,
"LogP": -1.0388999999999982,
"Molecular Weight": 199.27399999999997,
"QED": 0.6173606186824179
} | C10H19N2O2+ | ['[1*]C(=O)C[8*]', '[13*][C@H]1C[NH2+]CCO1', '[5*]N1CCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[13*][C@H]1C[NH2+]CCO1', ['8', '13']]] |
Cc1cc(NC(=O)CCC2CCCCC2)no1 | {
"ESOL (logS)": -6.0688256,
"LogP": 3.282020000000002,
"Molecular Weight": 236.31499999999994,
"QED": 0.87235881063948
} | C13H20N2O2 | ['[14*]c1cc(C)on1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[15*]C1CCCCC1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']], ['[1*]C(=O)CC[8*]', '[15*]C1CCCCC1', ['8', '15']]] |
CC(C)n1cc(C(=O)c2cncc(N(C)C(=O)Cc3ccc(Cl)cc3)c2)c2cncnc21 | {
"ESOL (logS)": -9.494314200000002,
"LogP": 4.497100000000004,
"Molecular Weight": 447.92600000000016,
"QED": 0.4064176374820577
} | C24H22ClN5O2 | ['[8*]C(C)C', '[9*]n1cc([16*])c2cncnc21', '[6*]C([6*])=O', '[16*]c1cncc([16*])c1', '[5*]N([5*])C', '[1*]C(=O)C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[16*]c1cncc([16*])c1', ['5', '16']], ['[6*]C([6*])=O', '[9*]n1cc([16*])c2cncnc21', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1cncc([16*])c1', ['6', '16']], ['[8*]C(C)C', '[9*]n1cc([16*])c2cncnc21', ['8', '9']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(Cl)cc1', ['8',... |
CCc1nc(CN2CCN(C(=O)Nc3cccc(F)c3)CC2)cs1 | {
"ESOL (logS)": -6.642780400000002,
"LogP": 3.194300000000002,
"Molecular Weight": 348.4470000000001,
"QED": 0.9230424300453924
} | C17H21FN4OS | ['[8*]CC', '[14*]c1csc([14*])n1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc(F)c1'] | [['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(F)c1', ['5', '16']], ['[8*]CC', '[14*]c1csc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']]] |
Cc1ccccc1CCNC(=O)c1c(C)c(C)nn(C)c1=O | {
"ESOL (logS)": -5.3832966,
"LogP": 1.67806,
"Molecular Weight": 299.374,
"QED": 0.933925289526691
} | C17H21N3O2 | ['[16*]c1ccccc1C', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c(C)c(C)nn(C)c1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c(C)c(C)nn(C)c1=O', ['6', '16']], ['[4*]CC[8*]', '[16*]c1ccccc1C', ['8', '16']]] |
Cc1cc(-c2cc(NCc3cccnc3)nc3[nH]ccc23)c(=O)[nH]c1C | {
"ESOL (logS)": -6.711065400000001,
"LogP": 3.5421400000000007,
"Molecular Weight": 345.4060000000001,
"QED": 0.5278862516115443
} | C20H19N5O | ['[16*]c1cc(C)c(C)[nH]c1=O', '[14*]c1cc([16*])c2cc[nH]c2n1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([16*])c2cc[nH]c2n1', ['5', '14']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']], ['[16*]c1cc(C)c(C)[nH]c1=O', '[14*]c1cc([16*])c2cc[nH]c2n1', ['16', '16']]] |
O=C(O)CSc1nnc(-c2ccco2)[nH]1 | {
"ESOL (logS)": -4.5165018,
"LogP": 1.2413999999999998,
"Molecular Weight": 225.229,
"QED": 0.760396385061831
} | C8H7N3O3S | ['[4*]CC(=O)O', '[11*]S[11*]', '[14*]c1nnc([14*])[nH]1', '[14*]c1ccco1'] | [['[4*]CC(=O)O', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nnc([14*])[nH]1', ['11', '14']], ['[14*]c1nnc([14*])[nH]1', '[14*]c1ccco1', ['14', '14']]] |
COC(C)(C)CC(C)NC(=O)C1COc2ccc(F)cc2C1 | {
"ESOL (logS)": -6.8930202000000005,
"LogP": 2.696600000000001,
"Molecular Weight": 309.38100000000003,
"QED": 0.9095091829946798
} | C17H24FNO3 | ['[3*]OC', '[4*]C(C)CC([4*])(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1COc2ccc(F)cc2C1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C(C)CC([4*])(C)C', ['3', '4']], ['[4*]C(C)CC([4*])(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1COc2ccc(F)cc2C1', ['6', '15']]] |
CCc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccccc1 | {
"ESOL (logS)": -10.983347000000002,
"LogP": 4.827300000000005,
"Molecular Weight": 394.5400000000001,
"QED": 0.5954133912623572
} | C23H26N2O2S | ['[8*]CC', '[16*]c1cccc([16*])c1[16*]', '[5*]N[5*]', '[12*]S(C)(=O)=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1[16*]', ['5', '16']], ['[5*]N([5*])[5*]', '[16*]c1cccc([16*])c1[16*]', ['5', '16']], ['[8*]CC', '[16*]c1cccc([16*])c1[16*]', ['8', '16']], ['[4*]... |
O=C(/C=C/c1c(F)cccc1Cl)NCc1ccco1 | {
"ESOL (logS)": -6.479198600000002,
"LogP": 3.4017000000000017,
"Molecular Weight": 279.69800000000004,
"QED": 0.8717388412892851
} | C14H11ClFNO2 | ['[1*]C(=O)C=[7*]', '[7*]=Cc1c(F)cccc1Cl', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1c(F)cccc1Cl', ['7', '7']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
COc1ccc(C2CC(=O)Nc3c2ccc2[nH]ncc32)cn1 | {
"ESOL (logS)": -4.286324799999999,
"LogP": 2.4406,
"Molecular Weight": 294.314,
"QED": 0.7604809617041562
} | C16H14N4O2 | ['[3*]OC', '[14*]c1ccc(C2CC(=O)Nc3c2ccc2[nH]ncc32)cn1'] | [['[3*]OC', '[14*]c1ccc(C2CC(=O)Nc3c2ccc2[nH]ncc32)cn1', ['3', '14']]] |
Cc1cc(OCC(=O)Nc2ccccc2C(N)=O)c2c(C)cc(=O)oc2c1 | {
"ESOL (logS)": -6.941043800000001,
"LogP": 2.5262400000000005,
"Molecular Weight": 366.37300000000016,
"QED": 0.6740659344025232
} | C20H18N2O5 | ['[16*]c1cc(C)cc2oc(=O)cc(C)c12', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[6*]C(N)=O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(C)cc2oc(=O)cc(C)c12', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
CN(C)Cc1ccccc1Sc1ccccc1NC(=O)c1ccc(F)cc1 | {
"ESOL (logS)": -9.708229600000003,
"LogP": 5.2908000000000035,
"Molecular Weight": 380.48800000000006,
"QED": 0.6305018924329371
} | C22H21FN2OS | ['[5*]N(C)C', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[11*]S[11*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N(C)C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[11*]S[11*]', '[16*]c1ccccc1[16*]', ['11', '16']], ['[11*]S[11*]', '[16*]c1ccccc1... |
COc1ccc(OC)c(CNC(=O)c2c3c(nc4ccccc24)C(=O)N(C2CCCCC2)C3)c1 | {
"ESOL (logS)": -9.549600200000004,
"LogP": 4.470500000000004,
"Molecular Weight": 459.54600000000033,
"QED": 0.5882901640918468
} | C27H29N3O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[10*]N1Cc2c(nc3ccccc3c2[16*])C1=O', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1Cc2c(nc3ccccc3c2[16*])C1=O', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16... |
CCOC(=O)c1cnc2cc(C(F)(F)F)ccc2c1N1CCN(c2cc(C)nc3ncnn23)CC1 | {
"ESOL (logS)": -7.422816600000003,
"LogP": 3.503020000000002,
"Molecular Weight": 485.4700000000003,
"QED": 0.4061055503111644
} | C23H22F3N7O2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc2c([16*])c([16*])cnc2c1', '[8*]C(F)(F)F', '[5*]N1CCN([5*])CC1', '[14*]c1cc(C)nc2ncnn12'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N1CCN([5*])CC1', '[14*]c1cc(C)nc2ncnn12', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc2c([16*])c([16*])cnc2c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2c([16*])c([16*])cnc2c1', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc2c([1... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.