smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cc1ccc(F)c(NC(=O)NCc2cccc(C[NH+](C)C)c2)c1 | {
"ESOL (logS)": -6.5608816,
"LogP": 2.10032,
"Molecular Weight": 316.40000000000003,
"QED": 0.7771074064968068
} | C18H23FN3O+ | ['[16*]c1cc(C)ccc1F', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*][NH+](C)C'] | [['[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']], ['[4*]C[8*]', '[5*][NH+](C)C', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(C)ccc1F', ['5', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '1... |
Cc1ncoc1-c1nc2c(Br)cccc2[nH]1 | {
"ESOL (logS)": -4.112232400000001,
"LogP": 3.288820000000001,
"Molecular Weight": 278.109,
"QED": 0.7426898036231393
} | C11H8BrN3O | ['[14*]c1ocnc1C', '[14*]c1nc2c(Br)cccc2[nH]1'] | [['[14*]c1ocnc1C', '[14*]c1nc2c(Br)cccc2[nH]1', ['14', '14']]] |
Cn1cnc(S(=O)(=O)NCCOc2cc3c(cc2F)CC(N2CCC2)C3Cc2ccccc2)c1 | {
"ESOL (logS)": -10.852617400000002,
"LogP": 2.8731999999999998,
"Molecular Weight": 484.59700000000026,
"QED": 0.472935830461692
} | C25H29FN4O3S | ['[12*]S(=O)(=O)c1cn(C)cn1', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[8*]CC1c2cc([16*])c(F)cc2CC1[15*]', '[5*]N1CCC1', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[8*]CC1c2cc([16*])c(F)cc2CC1[15*]', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cn(C)cn1', ['5', '12']], ['[5*]N1CCC1', '[8*]CC1c2cc([16*])c(F)cc2CC1[15*]', ['5', '15']], ['[8*]CC1c2cc([16*])c(F)cc2CC1[15*]', '[16*]c1cccc... |
CCn1cc(NC(=O)C2CCCc3ccccc32)ccc1=O | {
"ESOL (logS)": -5.477378,
"LogP": 2.926800000000001,
"Molecular Weight": 296.37,
"QED": 0.946486225736428
} | C18H20N2O2 | ['[8*]CC', '[9*]n1cc([16*])ccc1=O', '[5*]N[5*]', '[1*]C(=O)C1CCCc2ccccc21'] | [['[1*]C(=O)C1CCCc2ccccc21', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])ccc1=O', ['5', '16']], ['[8*]CC', '[9*]n1cc([16*])ccc1=O', ['8', '9']]] |
CC(C)(C)S(=O)(=O)C[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C | {
"ESOL (logS)": -30.091262000000004,
"LogP": 6.515200000000008,
"Molecular Weight": 1207.5299999999997,
"QED": 0.027347802758914703
} | C66H78N8O10S2 | ['[1*]C(=O)[C@H](C[8*])CS(=O)(=O)C(C)(C)C', '[16*]c1cccc2ccccc12', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[14*]c1c[nH]cn1', '[5*]N[5*]', '[4*][C@@H](C[8*])[C@@H](O)[C@H](O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[14*]c1c[nH]cn1', '[5*]N[5*]', '[1*]C(=O)[C@H... | [['[1*]C(=O)[C@H](C[8*])CS(=O)(=O)C(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([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@H](C[8*])CS(=O)(=O)C(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*][C... |
COc1cc(/C=C2\Oc3ccc(C#Cc4ccc(O)cc4)cc3C2=O)cc(OC)c1 | {
"ESOL (logS)": -6.922168800000003,
"LogP": 4.425400000000004,
"Molecular Weight": 398.41400000000016,
"QED": 0.5224902082825792
} | C25H18O5 | ['[3*]OC', '[7*]=Cc1cc([16*])cc([16*])c1', '[7*]=C1Oc2ccc(C#Cc3ccc(O)cc3)cc2C1=O', '[3*]OC'] | [['[3*]OC', '[7*]=Cc1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])cc([16*])c1', ['3', '16']], ['[7*]=Cc1cc([16*])cc([16*])c1', '[7*]=C1Oc2ccc(C#Cc3ccc(O)cc3)cc2C1=O', ['7', '7']]] |
C=C[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@H](CC(C)C)NC(C)=O | {
"ESOL (logS)": -6.275148399999999,
"LogP": 1.1544999999999987,
"Molecular Weight": 268.35699999999997,
"QED": 0.6315473106613169
} | C14H24N2O3 | ['[13*][C@@H]1N[C@@H]([13*])C[C@H]1C=C', '[6*]C(=O)O', '[4*][C@H]([8*])CC(C)C', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@H]([8*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[6*]C(=O)O', '[13*][C@@H]1N[C@@H]([13*])C[C@H]1C=C', ['6', '13']], ['[4*][C@H]([8*])CC(C)C', '[13*][C@@H]1N[C@@H]([13*])C[C@H]1C=C', ['8', '13']]] |
CC(C)N(C(=O)CSc1n[nH]c(=O)n1Cc1ccccc1)C(C)C | {
"ESOL (logS)": -8.2695624,
"LogP": 2.3571999999999997,
"Molecular Weight": 348.47200000000004,
"QED": 0.7799091708738435
} | C17H24N4O2S | ['[4*]C(C)C', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1c([14*])n[nH]c1=O', '[8*]C[8*]', '[16*]c1ccccc1', '[4*]C(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]C[8*]', '[9*]n1c([14*])n[nH]c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', '[9*]n1c([14*... |
COc1ccc(Nc2cc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)c(F)c1 | {
"ESOL (logS)": -7.6095056,
"LogP": 2.3751999999999995,
"Molecular Weight": 423.40800000000013,
"QED": 0.35472163595012063
} | C20H18FN7O3 | ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', '[5*]N[5*]', '[7*]=Cc1cnn2c([14*])cc([14*])nc12', '[5*]N[5*]', '[15*]C1CC1', '[7*]=C1NC(=O)NC1=O'] | [['[3*]OC', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[5*]N[5*]', '[7*]=Cc1cnn2c([14*])cc([14*])nc12', ['5', '14']], ['[5*]N[5*]', '[7*]=Cc1cnn2c([14*])cc([14*])nc12', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[7*]=Cc1cnn2c([14*])cc([14*])nc12', '[... |
C=CCn1c(C)nnc1SCC1CCCCC1 | {
"ESOL (logS)": -7.004973400000001,
"LogP": 3.4449200000000024,
"Molecular Weight": 251.39899999999992,
"QED": 0.5930196482557628
} | C13H21N3S | ['[8*]CC=C', '[9*]n1c([14*])nnc1C', '[11*]S[11*]', '[4*]C[8*]', '[15*]C1CCCCC1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[8*]CC=C', '[9*]n1c([14*])nnc1C', ['8', '9']], ['[4*]C[8*]', '[15*]C1CCCCC1', ['8', '15']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1C', ['11', '14']]] |
COc1cccc(C(=O)NCc2ccc(C#N)cc2)c1OC | {
"ESOL (logS)": -6.625673600000001,
"LogP": 2.5054800000000004,
"Molecular Weight": 296.326,
"QED": 0.9199028075163261
} | C17H16N2O3 | ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(C#N)cc1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(C#N)cc1', ['8', '16']]] |
N=C(N)NCCC[C@H](NC(=O)[C@H](N)C1CCCCC1)C(=O)NCc1ccc(C(=N)N)cc1 | {
"ESOL (logS)": -10.031221000000004,
"LogP": 0.24254000000000459,
"Molecular Weight": 444.5840000000002,
"QED": 0.136595362385966
} | C22H36N8O2 | ['[5*]NC(=N)N', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([8*])N', '[15*]C1CCCCC1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(C(=N)N)cc1'] | [['[1*]C(=O)[C@@H]([8*])N', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([8*])N', '[15*]C1CCCCC1', ['8... |
C=CCN1CCN(c2c(Cl)cccc2NC(=O)c2ncccn2)CC1 | {
"ESOL (logS)": -7.057528000000001,
"LogP": 2.6903000000000006,
"Molecular Weight": 357.84500000000014,
"QED": 0.8335374813599135
} | C18H20ClN5O | ['[4*]CC=C', '[5*]N1CCN([5*])CC1', '[16*]c1cccc(Cl)c1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ncccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC=C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc(Cl)c1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncccn1', ['6', '14']]] |
O=C(Cc1ccccc1)N1CCn2c1nc1ccccc12 | {
"ESOL (logS)": -4.495555400000001,
"LogP": 2.6256000000000013,
"Molecular Weight": 277.32699999999994,
"QED": 0.7219237818243456
} | C17H15N3O | ['[1*]C(=O)C[8*]', '[16*]c1ccccc1', '[5*]N1CCn2c1nc1ccccc12'] | [['[1*]C(=O)C[8*]', '[5*]N1CCn2c1nc1ccccc12', ['1', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2O)[C@H](O)[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]1O | {
"ESOL (logS)": -5.286357200000001,
"LogP": -1.687100000000001,
"Molecular Weight": 610.5210000000004,
"QED": 0.13951784322162464
} | C27H30O16 | ['[13*][C@@H]1O[C@@H](C)[C@H](O)[C@@H]([15*])[C@H]1O', '[3*]O[3*]', '[14*]c1oc2c(O)c([16*])cc(O)c2c(=O)c1O', '[16*]c1ccc(O)cc1', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[8*]CO'] | [['[3*]O[3*]', '[13*][C@@H]1O[C@@H](C)[C@H](O)[C@@H]([15*])[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1O[C@@H](C)[C@H](O)[C@@H]([15*])[C@H]1O', ['3', '15']], ['[3*]O[3*]', '[14*]c1oc2c(O)c([16*])cc(O)c2c(=O)c1O', ['3', '16']], ['[8*... |
N#Cc1ccccc1NC(=O)CSc1nc2c(cc1C#N)CCCC2 | {
"ESOL (logS)": -6.728045000000002,
"LogP": 3.434560000000002,
"Molecular Weight": 348.43100000000015,
"QED": 0.8550052276020723
} | C19H16N4OS | ['[16*]c1ccccc1C#N', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nc2c(cc1C#N)CCCC2'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccccc1C#N', ['5', '16']], ['[11*]S[11*]', '[14*]c1nc2c(cc1C#N)CCCC2', ['11', '14']]] |
Cn1nc2n(c1=O)CCN(Cc1ccc(Br)s1)CC2 | {
"ESOL (logS)": -3.9745330000000005,
"LogP": 1.4641,
"Molecular Weight": 343.2500000000001,
"QED": 0.8293772786562568
} | C12H15BrN4OS | ['[5*]N1CCc2nn(C)c(=O)n2CC1', '[4*]C[8*]', '[14*]c1ccc(Br)s1'] | [['[4*]C[8*]', '[5*]N1CCc2nn(C)c(=O)n2CC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccc(Br)s1', ['8', '14']]] |
COc1ccc(CCNc2nc(N)c3cc(OC)c(OC)cc3n2)cc1.Cl | {
"ESOL (logS)": -8.9373462,
"LogP": 3.314200000000002,
"Molecular Weight": 390.87100000000004,
"QED": 0.6389045960672547
} | C19H23ClN4O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]CC[8*]', '[5*]N[5*]', '[14*]c1nc(N)c2cc([16*])c([16*])cc2n1', '[3*]OC', '[3*]OC', 'Cl'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[14*]c1nc(N)c2cc([16*])c([16*])cc2n1', ['3', '16']], ['[3*]OC', '[14*]c1nc(N)c2cc([16*])c([16*])cc2n1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc(N)c2cc([16*])c([16*])cc2n1', ['5', '14']], ['[4*]CC[8*]', '[16*]c1ccc([16*... |
OC1(c2cccs2)C[N+](c2ccc(Br)cc2)=C2SCCCN21.[Br-] | {
"ESOL (logS)": -4.454617800000001,
"LogP": 0.8124000000000005,
"Molecular Weight": 476.2590000000001,
"QED": 0.6509272581670256
} | C16H16Br2N2OS2 | ['[13*]C1(O)C[N+](c2ccc(Br)cc2)=C2SCCCN21', '[14*]c1cccs1', '[Br-]'] | [['[13*]C1(O)C[N+](c2ccc(Br)cc2)=C2SCCCN21', '[14*]c1cccs1', ['13', '14']]] |
N#Cc1ccc(C(=O)OCc2ccc(C(N)=O)cc2)cc1 | {
"ESOL (logS)": -5.476688,
"LogP": 2.01418,
"Molecular Weight": 280.28299999999996,
"QED": 0.8667771189699038
} | C16H12N2O3 | ['[16*]c1ccc(C#N)cc1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccc(C#N)cc1', ['6', '16']], ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC(C)(C)OC(=O)C1CCCN1Cc1ncccc1C(F)(F)F | {
"ESOL (logS)": -5.990265000000001,
"LogP": 3.406500000000002,
"Molecular Weight": 330.34999999999997,
"QED": 0.7967543613349776
} | C16H21F3N2O2 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([6*])=O', '[5*]N1CCCC1[13*]', '[4*]C[8*]', '[14*]c1ncccc1[16*]', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]C[8*]', '[5*]N1CCCC1[13*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['6', '13']], ['[4*]C[8*]', '[14*]c1ncccc1[16*]', ['8', '14']], ['[8*]C(F)(F)F', '[14*]c1ncccc1[16*]', ['8', '16']]] |
CCOP(=O)(/C=C/C(NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)c1ccccc1)OCC | {
"ESOL (logS)": -19.222198400000003,
"LogP": 6.487200000000007,
"Molecular Weight": 663.7520000000001,
"QED": 0.14942266638404575
} | C36H46N3O7P | ['[4*]CC', '[3*]OP(=O)(/C=C/C([4*])[8*])O[3*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[16*]c1ccccc1', '[4*]CC'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OP(=O)(/C=C/C([4*])[8*])O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]OP(=O)(... |
CCC(C)NC(=O)c1ccc(NC(=O)N2CCOC(C)(C)C2)cc1 | {
"ESOL (logS)": -6.337566400000001,
"LogP": 2.8576000000000015,
"Molecular Weight": 333.4320000000001,
"QED": 0.8899127082108844
} | C18H27N3O3 | ['[4*]C(C)CC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCOC(C)(C)C1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCOC(C)(C)C1', ['1', '5']], ['[4*]C(C)CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CC(C)COC(=O)Nc1ccc(-c2cnc3c(-c4cccc(N5CCOCC5)c4)cnn3c2N)cc1 | {
"ESOL (logS)": -9.589329200000003,
"LogP": 4.686600000000004,
"Molecular Weight": 486.5760000000003,
"QED": 0.40721902047836295
} | C27H30N6O3 | ['[4*]CC(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[16*]c1cnc2c([16*])cnn2c1N', '[16*]c1cccc([16*])c1', '[5*]N1CCOCC1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(C)C', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N1CCOCC1', '[16*]c1cccc([16*])c1', ['5', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1cnc2c([16*])cnn2c1N', ['16', '16']], ['[16*]c1cnc2... |
O=C(Nc1ccccc1SSc1ccccc1NC(=O)c1ccccc1)c1ccccc1 | {
"ESOL (logS)": -11.858948400000003,
"LogP": 6.990600000000005,
"Molecular Weight": 456.59200000000016,
"QED": 0.29428241360146284
} | C26H20N2O2S2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[11*]SS[11*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[11*]SS[11*]', '[16*]c1ccccc1[1... |
CC(C)(C)OC(=O)N1CCC(CNC(=O)c2cccs2)CC1 | {
"ESOL (logS)": -5.710315200000002,
"LogP": 3.1250000000000018,
"Molecular Weight": 324.4460000000001,
"QED": 0.9291068131738638
} | C16H24N2O3S | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccs1'] | [['[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*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15... |
CN1CCN(Cc2ccc3c(c2)-c2[nH]nc(-c4ccsc4)c2C3)CC1 | {
"ESOL (logS)": -6.080828200000002,
"LogP": 3.456800000000002,
"Molecular Weight": 350.49100000000016,
"QED": 0.6145345775474615
} | C20H22N4S | ['[5*]N1CCN(C)CC1', '[4*]C[8*]', '[14*]c1n[nH]c2c1Cc1ccc([16*])cc1-2', '[16*]c1ccsc1'] | [['[4*]C[8*]', '[5*]N1CCN(C)CC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1n[nH]c2c1Cc1ccc([16*])cc1-2', ['8', '16']], ['[14*]c1n[nH]c2c1Cc1ccc([16*])cc1-2', '[16*]c1ccsc1', ['14', '16']]] |
Cc1sc2ncnc(N3CCOCC3)c2c1C | {
"ESOL (logS)": -3.147087999999999,
"LogP": 2.1447399999999996,
"Molecular Weight": 249.3389999999999,
"QED": 0.7758930111523695
} | C12H15N3OS | ['[14*]c1ncnc2sc(C)c(C)c12', '[5*]N1CCOCC1'] | [['[5*]N1CCOCC1', '[14*]c1ncnc2sc(C)c(C)c12', ['5', '14']]] |
COc1c(O)cc2oc3cc(O)cc(O)c3c(=O)c2c1CCC(C)(O)CCC=C(C)C | {
"ESOL (logS)": -9.786590200000003,
"LogP": 4.5016000000000025,
"Molecular Weight": 428.48100000000034,
"QED": 0.32288896141489654
} | C24H28O7 | ['[3*]OC', '[16*]c1c(O)cc2oc3cc(O)cc(O)c3c(=O)c2c1[16*]', '[7*]=CCCC(C)(O)CC[8*]', '[7*]=C(C)C'] | [['[3*]OC', '[16*]c1c(O)cc2oc3cc(O)cc(O)c3c(=O)c2c1[16*]', ['3', '16']], ['[7*]=CCCC(C)(O)CC[8*]', '[7*]=C(C)C', ['7', '7']], ['[7*]=CCCC(C)(O)CC[8*]', '[16*]c1c(O)cc2oc3cc(O)cc(O)c3c(=O)c2c1[16*]', ['8', '16']]] |
Cc1ccc(C(=O)NC(=S)N2CCCCCC2)cc1 | {
"ESOL (logS)": -3.9137146000000005,
"LogP": 2.885720000000002,
"Molecular Weight": 276.4049999999999,
"QED": 0.8005417579563147
} | C15H20N2OS | ['[16*]c1ccc(C)cc1', '[1*]C([6*])=O', '[5*]NC(=S)N1CCCCCC1'] | [['[1*]C([6*])=O', '[5*]NC(=S)N1CCCCCC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']]] |
CCc1nc(C)c(-c2csc(Nc3ccccc3CC)n2)s1 | {
"ESOL (logS)": -8.616217400000004,
"LogP": 5.443420000000004,
"Molecular Weight": 329.4940000000001,
"QED": 0.6767107591113622
} | C17H19N3S2 | ['[8*]CC', '[14*]c1nc(C)c([14*])s1', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[8*]CC'] | [['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[8*]CC', '[14*]c1nc(C)c([14*])s1', ['8', '14']], ['[8*]CC', '[16*]c1ccccc1[16*]', ['8', '16']], ['[14*]c1nc(C)c([14*])s1', '[14*]c1csc([14*])n1', ['14', '14']]] |
O=C(CC1CNC(=O)c2cc(-c3cccc(C(F)(F)F)c3)cn21)NCC1CCOCC1 | {
"ESOL (logS)": -7.980284200000003,
"LogP": 3.391300000000002,
"Molecular Weight": 435.44600000000025,
"QED": 0.7564284177996589
} | C22H24F3N3O3 | ['[1*]C(=O)CC1CNC(=O)c2cc([16*])cn21', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCOCC1'] | [['[1*]C(=O)CC1CNC(=O)c2cc([16*])cn21', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[15*]C1CCOCC1', ['8', '15']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']], ['[1*]C(=O)CC1CNC(=O)c2cc([16*])cn21', '[16*]c1cccc([16*])c1', ['16', '16']]] |
CC(C#N)CC(=O)N1CCN(c2ccccc2)CC1 | {
"ESOL (logS)": -4.6450268,
"LogP": 1.8849800000000003,
"Molecular Weight": 257.337,
"QED": 0.8303906589550394
} | C15H19N3O | ['[1*]C(=O)CC(C)C#N', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1'] | [['[1*]C(=O)CC(C)C#N', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', ['5', '16']]] |
Cc1cc(C)n2nc(SCCCC(=O)N3CCOCC3)nc2n1 | {
"ESOL (logS)": -6.0851958,
"LogP": 1.47224,
"Molecular Weight": 335.43300000000005,
"QED": 0.6085454673113689
} | C15H21N5O2S | ['[14*]c1nc2nc(C)cc(C)n2n1', '[11*]S[11*]', '[1*]C(=O)CCC[4*]', '[5*]N1CCOCC1'] | [['[1*]C(=O)CCC[4*]', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C(=O)CCC[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nc2nc(C)cc(C)n2n1', ['11', '14']]] |
N#CC1(c2cncc(-c3cnc4c(c3)CCCN4C(N)=O)c2)CCOCC1 | {
"ESOL (logS)": -4.781618600000002,
"LogP": 2.5466800000000003,
"Molecular Weight": 363.42100000000016,
"QED": 0.8825728137950339
} | C20H21N5O2 | ['[15*]C1(C#N)CCOCC1', '[16*]c1cncc([16*])c1', '[5*]N1CCCc2cc([16*])cnc21', '[1*]C(N)=O'] | [['[1*]C(N)=O', '[5*]N1CCCc2cc([16*])cnc21', ['1', '5']], ['[15*]C1(C#N)CCOCC1', '[16*]c1cncc([16*])c1', ['15', '16']], ['[16*]c1cncc([16*])c1', '[5*]N1CCCc2cc([16*])cnc21', ['16', '16']]] |
COC(=O)[C@]1(Cc2ccccc2)N[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 | {
"ESOL (logS)": -11.061387000000002,
"LogP": 2.373899999999999,
"Molecular Weight": 579.6500000000003,
"QED": 0.3060226316036577
} | C30H30FN3O6S | ['[3*]OC', '[1*]C([6*])=O', '[10*]N1C(=O)[C@H]2[C@@H]([13*])NC([13*])([13*])[C@H]2C1=O', '[8*]C[8*]', '[16*]c1ccccc1', '[4*]C[8*]', '[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc(F)cc1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc(F)cc1', ['5', '12']], ['[1*]C([6*])=O', '[10*]N1C(=O)[C@H]2[C@@H]([13*])NC([13*])([13*])[C@H]2C1=O', ['6', '13']], ['[8*]C[8*]', '[10*]N1C(=O)[C@H]2[C@@H]([13*])NC([13*])([13*])[C@H]2C1=O', ['8', '... |
NC(=O)c1cccc(NCc2cnn3ccccc23)c1 | {
"ESOL (logS)": -5.3436238,
"LogP": 2.0453,
"Molecular Weight": 266.304,
"QED": 0.7587133179563015
} | C15H14N4O | ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cnn2ccccc12'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cnn2ccccc12', ['8', '16']]] |
OCCN1CCN(C/C=C2/c3ccccc3Sc3ccc(Cl)cc32)CC1 | {
"ESOL (logS)": -7.292183600000002,
"LogP": 3.846200000000003,
"Molecular Weight": 386.94800000000015,
"QED": 0.7364283582988934
} | C21H23ClN2OS | ['[4*]CCO', '[5*]N1CCN([5*])CC1', '[4*]CC=[7*]', '[7*]=C1c2ccccc2Sc2ccc(Cl)cc21'] | [['[4*]CCO', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC=[7*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC=[7*]', '[7*]=C1c2ccccc2Sc2ccc(Cl)cc21', ['7', '7']]] |
O=C(c1ccccc1)N1CCC2(C1)C(=O)Nc1ccccc12 | {
"ESOL (logS)": -3.7207336,
"LogP": 2.4226,
"Molecular Weight": 292.33799999999997,
"QED": 0.8772833951566072
} | C18H16N2O2 | ['[1*]C([6*])=O', '[16*]c1ccccc1', '[5*]N1CCC2(C1)C(=O)Nc1ccccc12'] | [['[1*]C([6*])=O', '[5*]N1CCC2(C1)C(=O)Nc1ccccc12', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(F)cc2)OCc2ccccc2-c2c(n(C)c3ccccc23)C1=O | {
"ESOL (logS)": -10.097528200000006,
"LogP": 5.506200000000005,
"Molecular Weight": 572.6810000000003,
"QED": 0.3304835968437711
} | C33H37FN4O4 | ['[8*][C@@H](C)CO', '[10*]N1C[C@@H](C)[C@@H]([13*])OCc2ccccc2-c2c(n(C)c3ccccc23)C1=O', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[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*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[8*][C@@H](C)CO', '[10*]N1C[C@@H](C)[C@@H]([13*])OCc2ccccc2-c2c(n(C)c3ccccc23)C1=O', ['8', '10']], ['[4*]C[8*]', '[10*]N1C[C@@H](C)[C@@... |
CCN(CC(=O)NC(C)(C)C)C(=O)CCc1nc2ccccc2s1 | {
"ESOL (logS)": -7.9894238,
"LogP": 2.9921000000000006,
"Molecular Weight": 347.484,
"QED": 0.8736469249719381
} | C18H25N3O2S | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C(C)(C)C', '[1*]C(=O)CC[8*]', '[14*]c1nc2ccccc2s1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[14*]c1nc2ccccc2s1', ['8', '14']]] |
CCC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)Nc2ncc[nH]2)c1 | {
"ESOL (logS)": -8.1684848,
"LogP": 3.367800000000001,
"Molecular Weight": 348.83399999999995,
"QED": 0.7475636236161336
} | C17H21ClN4O2 | ['[1*]C(=O)C(C)(C)CC', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(Cl)c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ncc[nH]1'] | [['[1*]C(=O)C(C)(C)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc[nH]1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)c([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(Cl)c([16*])c1', ['8', '16']]] |
CN(C)c1ncc(Br)cc1C(=O)NCc1ncn(C)n1 | {
"ESOL (logS)": -5.0512394,
"LogP": 0.9685999999999997,
"Molecular Weight": 339.19700000000006,
"QED": 0.8983416003586049
} | C12H15BrN6O | ['[5*]N(C)C', '[14*]c1ncc(Br)cc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ncn(C)n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N(C)C', '[14*]c1ncc(Br)cc1[16*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ncc(Br)cc1[16*]', ['6', '16']], ['[4*]C[8*]', '[14*]c1ncn(C)n1', ['8', '14']]] |
CC(C)CC(N)C1Cc2cccc(O)c2C(=O)O1.Cl | {
"ESOL (logS)": -4.8651872,
"LogP": 2.2689000000000012,
"Molecular Weight": 285.771,
"QED": 0.8358067024432851
} | C14H20ClNO3 | ['[8*]C(N)CC(C)C', '[13*]C1Cc2cccc(O)c2C(=O)O1', 'Cl'] | [['[8*]C(N)CC(C)C', '[13*]C1Cc2cccc(O)c2C(=O)O1', ['8', '13']]] |
CC(C)C(NC(=O)c1ccco1)C(=O)N1CCNC(=O)C1 | {
"ESOL (logS)": -4.2178146000000005,
"LogP": -0.0075999999999993295,
"Molecular Weight": 293.32300000000004,
"QED": 0.8166678169749968
} | C14H19N3O4 | ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1', '[5*]N1CCNC(=O)C1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N1CCNC(=O)C1', ['1', '5']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']]] |
CC1CCCC(NC(=O)NCc2cccnc2)C1C | {
"ESOL (logS)": -5.1209527999999995,
"LogP": 2.7055000000000007,
"Molecular Weight": 261.369,
"QED": 0.8786579426168344
} | C15H23N3O | ['[15*]C1CCCC(C)C1C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[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*]C1CCCC(C)C1C', ['5', '15']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
O=C(NN1Cc2ccccc2CN1)c1cc([N+](=O)[O-])ccc1Cl | {
"ESOL (logS)": -5.1814734,
"LogP": 2.4134,
"Molecular Weight": 332.74700000000007,
"QED": 0.6654422861629862
} | C15H13ClN4O3 | ['[6*]C(=O)NN1Cc2ccccc2CN1', '[16*]c1cc([N+](=O)[O-])ccc1Cl'] | [['[6*]C(=O)NN1Cc2ccccc2CN1', '[16*]c1cc([N+](=O)[O-])ccc1Cl', ['6', '16']]] |
CC[C@@H](NC(=O)N1CCc2cnc(N[C@H]3CC[C@H](O)C3)nc2C1)c1ccc(C(F)(F)F)c(F)c1 | {
"ESOL (logS)": -8.629906800000004,
"LogP": 4.178800000000003,
"Molecular Weight": 481.4940000000002,
"QED": 0.5578463920634386
} | C23H27F4N5O2 | ['[4*][C@@H]([8*])CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCc2cnc([14*])nc2C1', '[5*]N[5*]', '[15*][C@H]1CC[C@H](O)C1', '[16*]c1ccc([16*])c(F)c1', '[8*]C(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCc2cnc([14*])nc2C1', ['1', '5']], ['[4*][C@@H]([8*])CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCc2cnc([14*])nc2C1', ['5', '14']], ['[5*]N[5*]', '[15*][C@H]1CC[C@H](O)C1', ['5', '15']], ['[4*][C@@H]([8*])CC', '[16*]c1ccc([16*])c(F)c1', ['8'... |
CCn1cc(C)c(-c2ccc3c(c2)OCCO3)c(C#N)c1=O | {
"ESOL (logS)": -4.3937162,
"LogP": 2.4865000000000004,
"Molecular Weight": 296.32599999999996,
"QED": 0.8537583206688303
} | C17H16N2O3 | ['[8*]CC', '[9*]n1cc(C)c([16*])c(C#N)c1=O', '[16*]c1ccc2c(c1)OCCO2'] | [['[8*]CC', '[9*]n1cc(C)c([16*])c(C#N)c1=O', ['8', '9']], ['[9*]n1cc(C)c([16*])c(C#N)c1=O', '[16*]c1ccc2c(c1)OCCO2', ['16', '16']]] |
Cc1csc(NC(=O)CCc2c(C)c3c(C)nn(C)c3[nH]c2=O)n1 | {
"ESOL (logS)": -5.8088894,
"LogP": 2.21466,
"Molecular Weight": 345.42800000000005,
"QED": 0.7581065891461727
} | C16H19N5O2S | ['[14*]c1nc(C)cs1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[16*]c1c(C)c2c(C)nn(C)c2[nH]c1=O'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc(C)cs1', ['5', '14']], ['[1*]C(=O)CC[8*]', '[16*]c1c(C)c2c(C)nn(C)c2[nH]c1=O', ['8', '16']]] |
COc1ccc(C(=O)/C(C#N)=c2\s/c(=C\c3ccc(C)cc3)c(=O)n2C)cc1 | {
"ESOL (logS)": -6.179250800000001,
"LogP": 2.1498,
"Molecular Weight": 390.4640000000001,
"QED": 0.6401863568744633
} | C22H18N2O3S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[6*]C(=O)/C(C#N)=c1\\s/c(=C\\c2ccc(C)cc2)c(=O)n1C'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C(=O)/C(C#N)=c1\\s/c(=C\\c2ccc(C)cc2)c(=O)n1C', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CCCCC(CC)C(=O)OC | {
"ESOL (logS)": -5.885848200000001,
"LogP": 2.375800000000001,
"Molecular Weight": 158.24099999999999,
"QED": 0.5740773887103613
} | C9H18O2 | ['[1*]C(=O)C(CC)CCCC', '[3*]OC'] | [['[1*]C(=O)C(CC)CCCC', '[3*]OC', ['1', '3']]] |
CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O | {
"ESOL (logS)": -26.06274559999998,
"LogP": -5.274300000000029,
"Molecular Weight": 1199.2830000000004,
"QED": 0.031741846590246266
} | C54H78N12O19 | ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=... | [['[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C(=O)[C@@H](N)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '... |
COc1cccc(Nc2nn3c(nc4cc5c(cc43)OCO5)[nH]2)c1 | {
"ESOL (logS)": -5.166179399999999,
"LogP": 2.6914999999999996,
"Molecular Weight": 323.31200000000007,
"QED": 0.6027670112507743
} | C16H13N5O3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[14*]c1nn2c(nc3cc4c(cc32)OCO4)[nH]1'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nn2c(nc3cc4c(cc32)OCO4)[nH]1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']]] |
Cc1ccc(-n2nnc(CO)c2-c2ccco2)cc1C | {
"ESOL (logS)": -4.994642000000001,
"LogP": 2.6364400000000012,
"Molecular Weight": 269.30400000000003,
"QED": 0.7935247966874364
} | C15H15N3O2 | ['[16*]c1ccc(C)c(C)c1', '[9*]n1nnc([14*])c1[14*]', '[8*]CO', '[14*]c1ccco1'] | [['[8*]CO', '[9*]n1nnc([14*])c1[14*]', ['8', '14']], ['[9*]n1nnc([14*])c1[14*]', '[16*]c1ccc(C)c(C)c1', ['9', '16']], ['[9*]n1nnc([14*])c1[14*]', '[14*]c1ccco1', ['14', '14']]] |
CC(NC(=O)CSc1nccn1C)c1ccc2c(c1)OCCO2 | {
"ESOL (logS)": -6.506464600000002,
"LogP": 2.1608,
"Molecular Weight": 333.4130000000002,
"QED": 0.8496156403226962
} | C16H19N3O3S | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nccn1C', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C([8*])C', '[16*]c1ccc2c(c1)OCCO2', ['8', '16']], ['[11*]S[11*]', '[14*]c1nccn1C', ['11', '14']]] |
Cn1cc(C(=O)NP(=O)(N2CCOCC2)N2CCOCC2)c2ccccc21 | {
"ESOL (logS)": -5.895633200000001,
"LogP": 1.6806,
"Molecular Weight": 392.3960000000002,
"QED": 0.7983584402693099
} | C18H25N4O4P | ['[16*]c1cn(C)c2ccccc12', '[6*]C(=O)NP(=O)(N1CCOCC1)N1CCOCC1'] | [['[6*]C(=O)NP(=O)(N1CCOCC1)N1CCOCC1', '[16*]c1cn(C)c2ccccc12', ['6', '16']]] |
COc1ccc(NC(=O)c2sccc2Br)c(C)n1 | {
"ESOL (logS)": -5.947858200000001,
"LogP": 3.474920000000002,
"Molecular Weight": 327.20300000000003,
"QED": 0.938994412273765
} | C12H11BrN2O2S | ['[3*]OC', '[14*]c1ccc([16*])c(C)n1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1sccc1Br'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1ccc([16*])c(C)n1', ['3', '14']], ['[5*]N[5*]', '[14*]c1ccc([16*])c(C)n1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1sccc1Br', ['6', '14']]] |
C=CCn1c(=O)n(C2C=CC(CO)O2)c2nc(N)nc(O)c21 | {
"ESOL (logS)": -3.5938238,
"LogP": -0.4872999999999999,
"Molecular Weight": 305.29400000000004,
"QED": 0.6501522757227284
} | C13H15N5O4 | ['[8*]CC=C', '[9*]n1c(=O)n([9*])c2c(O)nc(N)nc21', '[13*]C1C=CC([13*])O1', '[8*]CO'] | [['[8*]CC=C', '[9*]n1c(=O)n([9*])c2c(O)nc(N)nc21', ['8', '9']], ['[8*]CO', '[13*]C1C=CC([13*])O1', ['8', '13']], ['[9*]n1c(=O)n([9*])c2c(O)nc(N)nc21', '[13*]C1C=CC([13*])O1', ['9', '13']]] |
CC(C)=Cc1cc(C(=O)NCCNC(=O)c2cc(C=C(C)C)nc(NC#N)n2)nc(NC#N)n1 | {
"ESOL (logS)": -9.7281312,
"LogP": 2.05876,
"Molecular Weight": 460.5020000000001,
"QED": 0.2454338321968419
} | C22H24N10O2 | ['[7*]=C(C)C', '[7*]=Cc1cc([14*])nc([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[7*]=Cc1cc([14*])nc([14*])n1', '[7*]=C(C)C', '[5*]NC#N', '[5*]NC#N'] | [['[1*]C([6*])=O', '[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']], ['[5*]NC#N', '[7*]=Cc1cc([14*])nc([14*])n1', ['5', '14']], ['[5*]NC#N', '[7*]=Cc1cc([14*])nc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[7*]=Cc1cc([... |
CCc1csc(-c2cn(CC(=O)Nc3ccc(C)c(F)c3)cn2)n1 | {
"ESOL (logS)": -7.582161600000001,
"LogP": 3.6552200000000017,
"Molecular Weight": 344.415,
"QED": 0.7683565606582335
} | C17H17FN4OS | ['[8*]CC', '[14*]c1csc([14*])n1', '[9*]n1cnc([14*])c1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccc(C)c(F)c1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c(F)c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cnc([14*])c1', ['8', '9']], ['[8*]CC', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[9*]n1cnc([14*])c1', ['14', '14']]] |
O=CNc1cccc(Cl)c1 | {
"ESOL (logS)": -3.3548497999999998,
"LogP": 1.9082999999999999,
"Molecular Weight": 155.58399999999997,
"QED": 0.6498862419597599
} | C7H6ClNO | ['[5*]NC=O', '[16*]c1cccc(Cl)c1'] | [['[5*]NC=O', '[16*]c1cccc(Cl)c1', ['5', '16']]] |
CCOC(=O)c1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)n(CC(O)c2ccccc2)n1 | {
"ESOL (logS)": -10.1004596,
"LogP": 4.4562000000000035,
"Molecular Weight": 462.4280000000001,
"QED": 0.4499719612548425
} | C22H21F3N4O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1nc([14*])cc1[14*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F', '[8*]CC([8*])O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[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']], ['[5*]N[5*]', '[9*]n1nc([14*])cc1[14*]', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1nc([14*])cc1[14*]'... |
O[C@@H]1C=CC2C3C=CC(C2[C@@]12CO2)[C@@]1(CO1)[C@@H]3O | {
"ESOL (logS)": -0.8977695999999995,
"LogP": -0.1358000000000001,
"Molecular Weight": 248.27799999999993,
"QED": 0.4625836729748517
} | C14H16O4 | ['O[C@@H]1C=CC2C3C=CC(C2[C@@]12CO2)[C@@]1(CO1)[C@@H]3O'] | [] |
COc1ccc(C(C)NC(=O)N2CCC(C(N)=O)C2)c(OC)c1 | {
"ESOL (logS)": -5.9439454000000005,
"LogP": 1.2815999999999999,
"Molecular Weight": 321.37700000000007,
"QED": 0.8540432038132545
} | C16H23N3O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])C1', '[6*]C(N)=O', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])C1', ['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*])C', '[5*]N[5*]', ['4', '5']], ['[6*]C(N)=O', '[5*]N1CCC([15*])C1', ['6', '15']], ['[4*]C([8*])C',... |
CCc1nc(COC(=O)C2CCCN(C(=O)C(C)C)C2)cs1 | {
"ESOL (logS)": -6.8868442000000005,
"LogP": 2.643300000000001,
"Molecular Weight": 324.446,
"QED": 0.7813491430528978
} | C16H24N2O3S | ['[8*]CC', '[14*]c1csc([14*])n1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[1*]C(=O)C(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C(C)C', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[8*]CC', '[14*]c1csc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']]] |
CN(C/C=C/C=C/c1ccccc1)Cc1cccc2ccoc12.Cl | {
"ESOL (logS)": -9.755449200000005,
"LogP": 5.556000000000005,
"Molecular Weight": 339.86600000000004,
"QED": 0.5468171572538707
} | C21H22ClNO | ['[5*]N([5*])C', '[4*]CC=[7*]', '[7*]=CC=[7*]', '[7*]=Cc1ccccc1', '[4*]C[8*]', '[16*]c1cccc2ccoc12', 'Cl'] | [['[4*]CC=[7*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC=[7*]', '[7*]=CC=[7*]', ['7', '7']], ['[7*]=CC=[7*]', '[7*]=Cc1ccccc1', ['7', '7']], ['[4*]C[8*]', '[16*]c1cccc2ccoc12', ['8', '16']]] |
CNC(=O)N(N=Nc1cc(C(F)(F)F)ccc1C#N)c1cc(C(F)(F)F)ccc1C#N | {
"ESOL (logS)": -7.740627200000002,
"LogP": 5.312260000000002,
"Molecular Weight": 440.30700000000013,
"QED": 0.397147765232607
} | C18H10F6N6O | ['[5*]NC', '[1*]C(=O)N(N=Nc1cc([16*])ccc1C#N)c1cc([16*])ccc1C#N', '[8*]C(F)(F)F', '[8*]C(F)(F)F'] | [['[1*]C(=O)N(N=Nc1cc([16*])ccc1C#N)c1cc([16*])ccc1C#N', '[5*]NC', ['1', '5']], ['[8*]C(F)(F)F', '[1*]C(=O)N(N=Nc1cc([16*])ccc1C#N)c1cc([16*])ccc1C#N', ['8', '16']], ['[8*]C(F)(F)F', '[1*]C(=O)N(N=Nc1cc([16*])ccc1C#N)c1cc([16*])ccc1C#N', ['8', '16']]] |
CN(C)Cc1ccc(Nc2nnc(-c3cccc(-c4cccnc4)c3)o2)cc1 | {
"ESOL (logS)": -9.021346800000002,
"LogP": 4.603800000000003,
"Molecular Weight": 371.444,
"QED": 0.5340599403424556
} | C22H21N5O | ['[5*]N(C)C', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1nnc([14*])o1', '[16*]c1cccc([16*])c1', '[16*]c1cccnc1'] | [['[4*]C[8*]', '[5*]N(C)C', ['4', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1nnc([14*])o1', '[16*]c1cccc([16*])c1', ['14', '16']], ['[16*]c1cccc([16*])c1', '[16*]c1cccnc1', ['16', '16']]] |
O=C(c1csc(-c2ccco2)n1)N1CCN(C2CCCC2O)CC1 | {
"ESOL (logS)": -5.058937000000001,
"LogP": 2.0742999999999996,
"Molecular Weight": 347.4400000000002,
"QED": 0.9204414831471226
} | C17H21N3O3S | ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', '[14*]c1ccco1', '[5*]N1CCN([5*])CC1', '[15*]C1CCCC1O'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[15*]C1CCCC1O', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[14*]c1csc([14*])n1', '[14*]c1ccco1', ['14', '14']]] |
CC=CCCNC(=O)NCCCc1c(C)noc1C | {
"ESOL (logS)": -7.9035606000000005,
"LogP": 2.489440000000001,
"Molecular Weight": 265.35699999999997,
"QED": 0.5876820880064823
} | C14H23N3O2 | ['[7*]=CC', '[4*]CCC=[7*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[16*]c1c(C)noc1C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC=[7*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[7*]=CC', '[4*]CCC=[7*]', ['7', '7']], ['[4*]CCC[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
NS(=O)(=O)c1ccc(-n2nc(C(=O)O)cc2-c2ccc(C(F)(F)F)cc2)cc1 | {
"ESOL (logS)": -6.717769200000001,
"LogP": 2.9037000000000015,
"Molecular Weight": 411.361,
"QED": 0.6850170163253908
} | C17H12F3N3O4S | ['[16*]c1ccc(S(N)(=O)=O)cc1', '[9*]n1nc([14*])cc1[14*]', '[6*]C(=O)O', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[6*]C(=O)O', '[9*]n1nc([14*])cc1[14*]', ['6', '14']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1nc([14*])cc1[14*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['9', '16']], ['[9*]n1nc([14*])cc1[14*]', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CN1CC[C@@]2(C)C(=CC1=O)CC[C@H]1C3=CC=C(c4cccnc4)[C@@]3(C)CC[C@@H]12 | {
"ESOL (logS)": -5.9365166000000045,
"LogP": 5.026100000000005,
"Molecular Weight": 374.52800000000013,
"QED": 0.6909192188581957
} | C25H30N2O | ['CN1CC[C@@]2(C)C(=CC1=O)CC[C@H]1C3=CC=C(c4cccnc4)[C@@]3(C)CC[C@@H]12'] | [] |
CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(C(C)(C)C)c(OCc2ccncc2)c1)C(C)C.Cl | {
"ESOL (logS)": -17.813583800000004,
"LogP": 6.215400000000007,
"Molecular Weight": 562.2390000000003,
"QED": 0.22435539625803103
} | C32H52ClN3O3 | ['[4*]CCCC', '[5*]N[5*]', '[1*]C(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](C[8*])C(C)C', '[16*]c1ccc([16*])c([16*])c1', '[8*]C(C)(C)C', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccncc1', 'Cl'] | [['[1*]C(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](C[8*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](C[8*])C(C)C', '[16*]c1ccc([16*])c([16*])c1', ['8', '1... |
C#CCN(CC#C)C12CC3CC(CC)(CC(C1)c1ccccc13)O2 | {
"ESOL (logS)": -7.096190600000002,
"LogP": 3.885100000000003,
"Molecular Weight": 319.448,
"QED": 0.7808954362005116
} | C22H25NO | ['[4*]CC#C', '[5*]N([5*])[5*]', '[4*]CC#C', '[15*]C12CC3CC([15*])(CC(C1)c1ccccc13)O2', '[8*]CC'] | [['[4*]CC#C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC#C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C12CC3CC([15*])(CC(C1)c1ccccc13)O2', ['5', '13']], ['[8*]CC', '[15*]C12CC3CC([15*])(CC(C1)c1ccccc13)O2', ['8', '13']]] |
COC(=O)c1ccc(C2(O)c3ccccc3C3=NCCN32)cc1 | {
"ESOL (logS)": -3.9334014,
"LogP": 1.7424,
"Molecular Weight": 308.33700000000005,
"QED": 0.8585820855831513
} | C18H16N2O3 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc(C2(O)c3ccccc3C3=NCCN32)cc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[16*]c1ccc(C2(O)c3ccccc3C3=NCCN32)cc1', ['6', '16']]] |
CCOC(=O)C(=O)N(Cc1ccccc1)c1ccc2c(c1)O[C@@H](COc1ccc(C(=N)N)cc1)CO2.O=C(O)C(F)(F)F | {
"ESOL (logS)": -11.245024100000002,
"LogP": 3.9190700000000005,
"Molecular Weight": 603.5500000000005,
"QED": 0.1500023650504085
} | C29H28F3N3O8 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C([1*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[13*][C@H]1COc2ccc([16*])cc2O1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc(C(=N)N)cc1', 'O=C(O)C(F)(F)F'] | [['[1*]C(=O)C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C(=N)N)cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[13*][C@H]1COc2ccc... |
Cc1nc(N2CCCC2)nc2c1CCN(Cc1ccoc1)CC2 | {
"ESOL (logS)": -5.291768000000001,
"LogP": 2.5790200000000008,
"Molecular Weight": 312.4170000000001,
"QED": 0.871475841191441
} | C18H24N4O | ['[5*]N1CCc2nc([14*])nc(C)c2CC1', '[5*]N1CCCC1', '[4*]C[8*]', '[16*]c1ccoc1'] | [['[4*]C[8*]', '[5*]N1CCc2nc([14*])nc(C)c2CC1', ['4', '5']], ['[5*]N1CCCC1', '[5*]N1CCc2nc([14*])nc(C)c2CC1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccoc1', ['8', '16']]] |
Cc1csc(-c2ccc(C(=O)Nc3nc(C)no3)cc2)n1 | {
"ESOL (logS)": -5.389337800000001,
"LogP": 3.062240000000001,
"Molecular Weight": 300.343,
"QED": 0.8036407216706688
} | C14H12N4O2S | ['[14*]c1nc(C)cs1', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc(C)no1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc(C)no1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1nc(C)cs1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CCOc1ccccc1NC(=O)CSc1ncc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c(=O)[nH]1 | {
"ESOL (logS)": -10.814817000000003,
"LogP": 4.029700000000003,
"Molecular Weight": 501.6300000000002,
"QED": 0.3533348293961501
} | C24H27N3O5S2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1ncc(S(=O)(=O)c2ccc([16*])cc2)c(=O)[nH]1', '[8*]C(C)(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[8*]C(C)(C)C', '[14*]c1ncc(S(=O)(=O)c2ccc([16*])cc2)c(=O)[nH]1', ['8', '16']], ['[11*]S... |
CNC(=O)C1CN(C(=O)c2cccc(OC)c2)CC12CCCC2 | {
"ESOL (logS)": -5.064054200000001,
"LogP": 2.0735999999999994,
"Molecular Weight": 316.4010000000002,
"QED": 0.9285759232894975
} | C18H24N2O3 | ['[5*]NC', '[1*]C([6*])=O', '[5*]N1CC([15*])C2(CCCC2)C1', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CC([15*])C2(CCCC2)C1', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[5*]N1CC([15*])C2(CCCC2)C1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
CO[C@@H](C(=O)N/N=C(/C)c1ccc(Cl)cc1)c1ccccc1 | {
"ESOL (logS)": -7.4878626000000015,
"LogP": 3.5679000000000025,
"Molecular Weight": 316.788,
"QED": 0.6769716651531081
} | C17H17ClN2O2 | ['[3*]OC', '[4*][C@H]([8*])C(=O)N/N=C(/C)c1ccc(Cl)cc1', '[16*]c1ccccc1'] | [['[3*]OC', '[4*][C@H]([8*])C(=O)N/N=C(/C)c1ccc(Cl)cc1', ['3', '4']], ['[4*][C@H]([8*])C(=O)N/N=C(/C)c1ccc(Cl)cc1', '[16*]c1ccccc1', ['8', '16']]] |
CCc1ccc(N2C(=O)CSC23C(=O)N(Cc2cccc(OC)c2)c2ccccc23)cc1 | {
"ESOL (logS)": -9.016683200000003,
"LogP": 4.737200000000004,
"Molecular Weight": 444.5560000000001,
"QED": 0.5705726274582101
} | C26H24N2O3S | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[8*]CN1C(=O)C2(SCC(=O)N2[10*])c2ccccc21', '[16*]c1cccc([16*])c1', '[3*]OC'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]CN1C(=O)C2(SCC(=O)N2[10*])c2ccccc21', '[16*]c1cccc([16*])c1', ['8', '16']], ['[8*]CN1C(=O)C2(SCC(=O)N2[10*])c2ccccc21', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
COc1c(F)cc(NC(=O)CCC2CCCO2)cc1F | {
"ESOL (logS)": -6.853591000000001,
"LogP": 2.871100000000001,
"Molecular Weight": 285.2899999999999,
"QED": 0.9045865193602698
} | C14H17F2NO3 | ['[3*]OC', '[16*]c1cc(F)c([16*])c(F)c1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[13*]C1CCCO1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc(F)c([16*])c(F)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc(F)c([16*])c(F)c1', ['5', '16']], ['[1*]C(=O)CC[8*]', '[13*]C1CCCO1', ['8', '13']]] |
CC[NH2+][C@@H](c1cscc1Br)C1([NH+]2CCCC2)CCCC1 | {
"ESOL (logS)": -6.909832400000003,
"LogP": 2.1265,
"Molecular Weight": 359.37700000000035,
"QED": 0.8038961590231037
} | C16H27BrN2S+2 | ['[4*]CC', '[5*][NH2+][5*]', '[4*]C([8*])[8*]', '[16*]c1cscc1Br', '[15*]C1([15*])CCCC1', '[5*][NH+]1CCCC1'] | [['[4*]CC', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C([8*])[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[15*]C1([15*])CCCC1', '[5*][NH+]1CCCC1', ['4', '5']], ['[4*]C([8*])[8*]', '[15*]C1([15*])CCCC1', ['8', '15']], ['[4*]C([8*])[8*]', '[16*]c1cscc1Br', ['8', '16']]] |
CSc1cncc(N2CCN(Cc3nc(C)no3)CC2)n1 | {
"ESOL (logS)": -4.9352846,
"LogP": 1.21212,
"Molecular Weight": 306.39500000000004,
"QED": 0.7807230819350766
} | C13H18N6OS | ['[11*]SC', '[14*]c1cncc([14*])n1', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1nc(C)no1'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1cncc([14*])n1', ['5', '14']], ['[4*]C[8*]', '[14*]c1nc(C)no1', ['8', '14']], ['[11*]SC', '[14*]c1cncc([14*])n1', ['11', '14']]] |
CC(C)(C)c1noc(CCCC(=O)NCc2cc(F)cc(F)c2)n1 | {
"ESOL (logS)": -8.110866000000001,
"LogP": 3.2844000000000015,
"Molecular Weight": 337.37,
"QED": 0.8781846998934966
} | C17H21F2N3O2 | ['[8*]C(C)(C)C', '[14*]c1noc([14*])n1', '[1*]C(=O)CCC[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cc(F)cc(F)c1'] | [['[1*]C(=O)CCC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]C(C)(C)C', '[14*]c1noc([14*])n1', ['8', '14']], ['[1*]C(=O)CCC[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[16*]c1cc(F)cc(F)c1', ['8', '16']]] |
Cn1ccnc1CN1C[C@H]2OCC(=O)N(CC3CCCC3)[C@@H]2C1 | {
"ESOL (logS)": -5.088007200000001,
"LogP": 1.0218999999999994,
"Molecular Weight": 318.42100000000016,
"QED": 0.8316982755620964
} | C17H26N4O2 | ['[14*]c1nccn1C', '[4*]C[8*]', '[5*]N1C[C@@H]2[C@@H](C1)OCC(=O)N2[10*]', '[8*]C[8*]', '[15*]C1CCCC1'] | [['[4*]C[8*]', '[5*]N1C[C@@H]2[C@@H](C1)OCC(=O)N2[10*]', ['4', '5']], ['[8*]C[8*]', '[5*]N1C[C@@H]2[C@@H](C1)OCC(=O)N2[10*]', ['8', '10']], ['[4*]C[8*]', '[14*]c1nccn1C', ['8', '14']], ['[8*]C[8*]', '[15*]C1CCCC1', ['8', '15']]] |
C[C@H](NC(=O)CCCNC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)CCCC(=O)O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(=O)O | {
"ESOL (logS)": -17.254890200000002,
"LogP": 7.440500000000007,
"Molecular Weight": 726.996,
"QED": 0.09178002825047452
} | C42H66N2O8 | ['[4*][C@@H](C)C(=O)O', '[5*]N[5*]', '[1*]C(=O)CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*][C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5([15*])CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C', '[3*]O[3*]', '[1*]C(=O)CCCC(=O)O'] | [['[1*]C(=O)CCCC(=O)O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*][C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5([15*])CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C', ['3', '15']], ['[4*][C@@H](C)C(=O)O', '[5*]N[5*]', ['4', '5']], ['[... |
O=C(NCCc1ccccn1)c1[nH]nc2c1COCC2 | {
"ESOL (logS)": -4.6277466,
"LogP": 0.8498999999999999,
"Molecular Weight": 272.30800000000005,
"QED": 0.8644193028770084
} | C14H16N4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1ccccn1', '[14*]c1[nH]nc2c1COCC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1[nH]nc2c1COCC2', ['6', '14']], ['[4*]CC[8*]', '[14*]c1ccccn1', ['8', '14']]] |
CCC(NC(=O)NCCN1CCOCC1)c1ccc(OC)cc1 | {
"ESOL (logS)": -7.736761199999999,
"LogP": 1.7777,
"Molecular Weight": 321.421,
"QED": 0.8034411363737091
} | C17H27N3O3 | ['[4*]C([8*])CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCOCC1', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C([8*])CC', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]C([8*])CC', '[16*]c1ccc([16*])cc1', ['8', '16']... |
C=CCN(Cc1ccc(Cl)s1)S(=O)(=O)c1cc(S(C)(=O)=O)ccc1C | {
"ESOL (logS)": -9.492759000000001,
"LogP": 3.4903200000000023,
"Molecular Weight": 419.97700000000015,
"QED": 0.6437593358471555
} | C16H18ClNO4S3 | ['[4*]CC=C', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1ccc(Cl)s1', '[12*]S(=O)(=O)c1cc(S(C)(=O)=O)ccc1C'] | [['[4*]CC=C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1cc(S(C)(=O)=O)ccc1C', ['5', '12']], ['[4*]C[8*]', '[14*]c1ccc(Cl)s1', ['8', '14']]] |
COC(=O)c1sc2nc(CN3CCN(c4cccc(C(F)(F)F)c4)CC3)nc(O)c2c1C | {
"ESOL (logS)": -7.512946600000004,
"LogP": 3.832920000000003,
"Molecular Weight": 466.4850000000002,
"QED": 0.5857130181172185
} | C21H21F3N4O3S | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1nc(O)c2c(C)c([14*])sc2n1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nc(O)c2c(C)c([14*])sc2n1', ['6', '14']], ['[4*]C[8*]', '[14*]c1nc(O)c2c(C)c([14*])sc2n1', ['8', '14']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1... |
CCOc1ccc(C2CCN(C(=O)OC(C)(C)C)CC2=O)cc1 | {
"ESOL (logS)": -5.904930200000001,
"LogP": 3.378800000000002,
"Molecular Weight": 319.401,
"QED": 0.8568228753948272
} | C18H25NO4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N1CCC([15*])C(=O)C1', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])C(=O)C1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCC([15*])C(=O)C1', '[16*]c1ccc([16*])cc1', ['15', '16']]] |
CNC(=O)c1ccccc1NC1CCN(c2ccccc2Cl)C1=O | {
"ESOL (logS)": -6.4393568000000005,
"LogP": 2.9170000000000007,
"Molecular Weight": 343.814,
"QED": 0.8969212250751483
} | C18H18ClN3O2 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[10*]N1CCC([15*])C1=O', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[10*]N1CCC([15*])C1=O', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[10*]N1CCC([15*])C1=O', '[16*]c1ccccc1Cl', ['10', '16']]] |
CCC1(C)N=C(N)N=C(N)N1Cc1ccc(OC)cc1.Cl | {
"ESOL (logS)": -5.2688314,
"LogP": 1.6882000000000006,
"Molecular Weight": 311.81699999999995,
"QED": 0.8851694038638735
} | C14H22ClN5O | ['[8*]CC', '[5*]N1C(N)=NC(N)=NC1([13*])C', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]OC', 'Cl'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N1C(N)=NC(N)=NC1([13*])C', ['4', '5']], ['[8*]CC', '[5*]N1C(N)=NC(N)=NC1([13*])C', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=c1c(-c2ccc(F)cc2)nc2cnc(Oc3cccc(Cl)c3)nc2n1C1CC1 | {
"ESOL (logS)": -7.945800000000002,
"LogP": 4.773200000000002,
"Molecular Weight": 408.8200000000001,
"QED": 0.486005123305019
} | C21H14ClFN4O2 | ['[9*]n1c(=O)c([14*])nc2cnc([14*])nc21', '[16*]c1ccc(F)cc1', '[3*]O[3*]', '[16*]c1cccc(Cl)c1', '[15*]C1CC1'] | [['[3*]O[3*]', '[9*]n1c(=O)c([14*])nc2cnc([14*])nc21', ['3', '14']], ['[3*]O[3*]', '[16*]c1cccc(Cl)c1', ['3', '16']], ['[9*]n1c(=O)c([14*])nc2cnc([14*])nc21', '[15*]C1CC1', ['9', '15']], ['[9*]n1c(=O)c([14*])nc2cnc([14*])nc21', '[16*]c1ccc(F)cc1', ['14', '16']]] |
Cc1cc(S(=O)(=O)NC2(C#N)CCOCC2)ccc1F | {
"ESOL (logS)": -4.5153777999999996,
"LogP": 1.4852,
"Molecular Weight": 298.33899999999994,
"QED": 0.916517354478277
} | C13H15FN2O3S | ['[12*]S(=O)(=O)c1ccc(F)c(C)c1', '[5*]N[5*]', '[15*]C1(C#N)CCOCC1'] | [['[15*]C1(C#N)CCOCC1', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)c(C)c1', ['5', '12']]] |
Cc1ccc(CNC(=N)C(Cl)(Cl)Cl)cc1.Cl | {
"ESOL (logS)": -5.422549100000001,
"LogP": 3.853890000000001,
"Molecular Weight": 302.032,
"QED": 0.48565023870559665
} | C10H12Cl4N2 | ['[16*]c1ccc(C)cc1', '[4*]C[8*]', '[5*]NC(=N)C(Cl)(Cl)Cl', 'Cl'] | [['[4*]C[8*]', '[5*]NC(=N)C(Cl)(Cl)Cl', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
CC(C)NC(=O)C1CCCC(NC(=O)CCC(C)(C)C)C1 | {
"ESOL (logS)": -7.01177,
"LogP": 3.0123000000000006,
"Molecular Weight": 296.45500000000004,
"QED": 0.8190732558334495
} | C17H32N2O2 | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCCC([15*])C1', '[5*]N[5*]', '[1*]C(=O)CCC(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCC([15*])C1', ['5', '15']], ['[1*]C([6*])=O', '[15*]C1CCCC([15*])C1', ['6', '15']]] |
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