smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cc1ccc(/C=C2\CNCC3=C2N=C2SC=C(c4ccc(Cl)cc4)N2C3c2ccc(C)cc2)cc1 | {
"ESOL (logS)": -9.439869000000005,
"LogP": 7.355840000000007,
"Molecular Weight": 496.0790000000002,
"QED": 0.411111397885138
} | C30H26ClN3S | ['[7*]=Cc1ccc(C)cc1', '[7*]=C1CNCC2=C1N=C1SC=C(c3ccc(Cl)cc3)N1C2[13*]', '[16*]c1ccc(C)cc1'] | [['[7*]=Cc1ccc(C)cc1', '[7*]=C1CNCC2=C1N=C1SC=C(c3ccc(Cl)cc3)N1C2[13*]', ['7', '7']], ['[7*]=C1CNCC2=C1N=C1SC=C(c3ccc(Cl)cc3)N1C2[13*]', '[16*]c1ccc(C)cc1', ['13', '16']]] |
COc1ccc(C(=O)c2cccn2C/C=C/c2cccc(OCC(=O)O)c2)cc1 | {
"ESOL (logS)": -10.990657600000002,
"LogP": 3.9045000000000023,
"Molecular Weight": 391.4230000000002,
"QED": 0.5598608518499462
} | C23H21NO5 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[6*]C([6*])=O', '[9*]n1cccc1[14*]', '[7*]=CC[8*]', '[7*]=Cc1cccc([16*])c1', '[3*]O[3*]', '[4*]CC(=O)O'] | [['[3*]O[3*]', '[4*]CC(=O)O', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[7*]=Cc1cccc([16*])c1', ['3', '16']], ['[6*]C([6*])=O', '[9*]n1cccc1[14*]', ['6', '14']], ['[6*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[7*]=CC[8*]', '[7*]=Cc1cccc([16*])c1', ['7', '7']], ['[7*]=CC[8*]... |
C=C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C | {
"ESOL (logS)": -4.790443200000004,
"LogP": 4.1654000000000035,
"Molecular Weight": 298.4260000000001,
"QED": 0.764109249031485
} | C20H26O2 | ['C=C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C'] | [] |
CCC(N)C(=O)NCCN1CCCC1 | {
"ESOL (logS)": -4.4051386,
"LogP": -0.06429999999999936,
"Molecular Weight": 199.29799999999994,
"QED": 0.6517282342265182
} | C10H21N3O | ['[1*]C(=O)C(N)CC', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCCC1'] | [['[1*]C(=O)C(N)CC', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCCC1', ['4', '5']]] |
CCCCC(=O)Nc1c(C)nc2sccn2c1=O | {
"ESOL (logS)": -5.4307612,
"LogP": 2.1931199999999995,
"Molecular Weight": 265.338,
"QED": 0.9213129240345138
} | C12H15N3O2S | ['[1*]C(=O)CCCC', '[5*]N[5*]', '[16*]c1c(C)nc2sccn2c1=O'] | [['[1*]C(=O)CCCC', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(C)nc2sccn2c1=O', ['5', '16']]] |
O=C(Nc1cccc(OCC(=O)N2CCOCC2)c1)C1CCCCC1 | {
"ESOL (logS)": -6.896937400000001,
"LogP": 2.4430000000000005,
"Molecular Weight": 346.42700000000013,
"QED": 0.889137028142579
} | C19H26N2O4 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CCOCC1', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCOCC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CCCCC1', ['6', '15']]] |
Cc1c[nH]c(=O)n1-c1cccc(C(=O)N2CCN(CC(C)O)CC2)c1 | {
"ESOL (logS)": -4.859323600000001,
"LogP": 0.6126200000000002,
"Molecular Weight": 344.41500000000013,
"QED": 0.8516041150159852
} | C18H24N4O3 | ['[9*]n1c(C)c[nH]c1=O', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[4*]CC(C)O'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CC(C)O', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[9*]n1c(C)c[nH]c1=O', '[16*]c1cccc([16*])c1', ['9', '16']]] |
CC(C)C1CC(=O)N(CN2CCC(Cc3ccccc3)CC2)C1=O | {
"ESOL (logS)": -7.224138200000002,
"LogP": 2.9297000000000013,
"Molecular Weight": 328.45600000000013,
"QED": 0.7804458640807342
} | C20H28N2O2 | ['[8*]C(C)C', '[10*]N1C(=O)CC([15*])C1=O', '[8*]CN1CCC([15*])CC1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]CN1CCC([15*])CC1', '[10*]N1C(=O)CC([15*])C1=O', ['8', '10']], ['[8*]C(C)C', '[10*]N1C(=O)CC([15*])C1=O', ['8', '15']], ['[8*]C[8*]', '[8*]CN1CCC([15*])CC1', ['8', '15']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCC1(CC)C[C@@H](NC(=O)Nc2ccc3c(c2)NC(=O)CO3)c2ccc(OC(F)(F)F)cc2O1 | {
"ESOL (logS)": -9.210347000000002,
"LogP": 5.120200000000004,
"Molecular Weight": 479.45500000000027,
"QED": 0.5531283434864113
} | C23H24F3N3O5 | ['[8*]CC', '[5*]N[C@@H]1CC([13*])([13*])Oc2cc([16*])ccc21', '[8*]CC', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)NC(=O)CO2', '[3*]OC(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[C@@H]1CC([13*])([13*])Oc2cc([16*])ccc21', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)(F)F', '[5*]N[C@@H]1CC([13*])([13*])Oc2cc([16*])ccc21', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)NC(=O)CO2', ['5', '16']], ['[8*]CC', '[5*]N[C@@H]1CC([13*])([13*])Oc2cc([16*])ccc21... |
C#CC[C@@H]1CCCCC12OOC1(CCCC[C@@H]1CC#C)OO2 | {
"ESOL (logS)": -5.284273200000001,
"LogP": 3.716000000000003,
"Molecular Weight": 304.386,
"QED": 0.5754041725568337
} | C18H24O4 | ['[8*]CC#C', '[15*][C@@H]1CCCCC12OOC1(CCCC[C@@H]1[15*])OO2', '[8*]CC#C'] | [['[8*]CC#C', '[15*][C@@H]1CCCCC12OOC1(CCCC[C@@H]1[15*])OO2', ['8', '15']], ['[8*]CC#C', '[15*][C@@H]1CCCCC12OOC1(CCCC[C@@H]1[15*])OO2', ['8', '15']]] |
CCCCC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 | {
"ESOL (logS)": -8.203672800000003,
"LogP": 3.2532000000000023,
"Molecular Weight": 344.8640000000002,
"QED": 0.8609209757227743
} | C15H21ClN2O3S | ['[1*]C(=O)CCCC', '[5*]N[5*]', '[12*]S(=O)(=O)c1cc([16*])ccc1Cl', '[5*]N1CCCC1'] | [['[1*]C(=O)CCCC', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCCC1', '[12*]S(=O)(=O)c1cc([16*])ccc1Cl', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc([16*])ccc1Cl', ['5', '16']]] |
COc1c(CC(C)N)cc2c(c1OC)OCO2 | {
"ESOL (logS)": -4.7204662,
"LogP": 1.3222,
"Molecular Weight": 239.27099999999996,
"QED": 0.858202651883094
} | C12H17NO4 | ['[3*]OC', '[16*]c1cc2c(c([16*])c1[16*])OCO2', '[8*]CC(C)N', '[3*]OC'] | [['[3*]OC', '[16*]c1cc2c(c([16*])c1[16*])OCO2', ['3', '16']], ['[3*]OC', '[16*]c1cc2c(c([16*])c1[16*])OCO2', ['3', '16']], ['[8*]CC(C)N', '[16*]c1cc2c(c([16*])c1[16*])OCO2', ['8', '16']]] |
Cc1cc2c(cc1Cc1ccc(C(=O)NCc3ccc(CNc4nccc(NCC5CCCO5)n4)cc3)o1)C(C)(C)CCC2(C)C | {
"ESOL (logS)": -15.869337800000006,
"LogP": 7.450820000000007,
"Molecular Weight": 621.826,
"QED": 0.15991212833002239
} | C38H47N5O3 | ['[16*]c1cc2c(cc1C)C(C)(C)CCC2(C)C', '[8*]C[8*]', '[14*]c1ccc([14*])o1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14'... |
CCc1cccc(C(=O)NCc2nc(C)sc2C)c1O | {
"ESOL (logS)": -6.0679078,
"LogP": 2.957940000000001,
"Molecular Weight": 290.388,
"QED": 0.9097096832224747
} | C15H18N2O2S | ['[8*]CC', '[16*]c1cccc([16*])c1O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nc(C)sc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1O', ['6', '16']], ['[4*]C[8*]', '[14*]c1nc(C)sc1C', ['8', '14']], ['[8*]CC', '[16*]c1cccc([16*])c1O', ['8', '16']]] |
CCCCNCC(O)c1cc(-c2ccccc2)nc(-c2ccccc2)c1 | {
"ESOL (logS)": -10.626519800000002,
"LogP": 4.838700000000004,
"Molecular Weight": 346.47400000000005,
"QED": 0.5738028735084744
} | C23H26N2O | ['[4*]CCCC', '[5*]N[5*]', '[4*]CC([8*])O', '[14*]c1cc([16*])cc([14*])n1', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[4*]CC([8*])O', '[14*]c1cc([16*])cc([14*])n1', ['8', '16']], ['[14*]c1cc([16*])cc([14*])n1', '[16*]c1ccccc1', ['14', '16']], ['[14*]c1cc([16*])cc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
O=C(NCc1nnc2ccccn12)N1CCSC2(CCCCC2)C1 | {
"ESOL (logS)": -4.761004400000003,
"LogP": 2.6906000000000008,
"Molecular Weight": 345.47200000000026,
"QED": 0.908914980066265
} | C17H23N5OS | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nnc2ccccn12', '[5*]N1CCSC2(CCCCC2)C1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCSC2(CCCCC2)C1', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1nnc2ccccn12', ['8', '14']]] |
Cc1nc2nc3c(ncn3COCCO[Si](C)(C)C(C)(C)C)c(O)n2c1C(c1ccccc1)(c1ccccc1)c1ccccc1 | {
"ESOL (logS)": -15.196141000000006,
"LogP": 7.471620000000009,
"Molecular Weight": 619.8420000000002,
"QED": 0.09726183327320535
} | C36H41N5O3Si | ['[9*]n1cnc2c(O)n3c([14*])c(C)nc3nc21', '[3*]OC[8*]', '[4*]CC[4*]', '[3*]O[Si](C)(C)C(C)(C)C', '[8*]C([8*])([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[3*]OC[8*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[Si](C)(C)C(C)(C)C', '[4*]CC[4*]', ['3', '4']], ['[3*]OC[8*]', '[9*]n1cnc2c(O)n3c([14*])c(C)nc3nc21', ['8', '9']], ['[8*]C([8*])([8*])[8*]', '[9*]n1cnc2c(O)n3c([14*])c(C)nc3nc21', ['8', '14']], ['[8*]C([8*])([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[8*]C([8*])([8*])... |
CC(C)(C)OC(=O)Nc1ccc(OCC(F)(F)F)cc1N | {
"ESOL (logS)": -5.8038077999999995,
"LogP": 3.5569000000000006,
"Molecular Weight": 306.284,
"QED": 0.8374557996662894
} | C13H17F3N2O3 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c(N)c1', '[3*]O[3*]', '[4*]CC(F)(F)F'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]CC(F)(F)F', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(N)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(N)c1', ['5', '16']]] |
Cc1ccc(CSC(=N)Nc2ccccc2)cc1C.Cl | {
"ESOL (logS)": -6.851889700000002,
"LogP": 5.005310000000003,
"Molecular Weight": 306.862,
"QED": 0.6177402249610998
} | C16H19ClN2S | ['[16*]c1ccc(C)c(C)c1', '[4*]C[8*]', '[5*]NC(=N)S[11*]', '[16*]c1ccccc1', 'Cl'] | [['[4*]C[8*]', '[5*]NC(=N)S[11*]', ['4', '11']], ['[5*]NC(=N)S[11*]', '[16*]c1ccccc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc(C)c(C)c1', ['8', '16']]] |
O=C(O)c1cn(CCO)c2cc(-c3ccco3)ccc2c1=O | {
"ESOL (logS)": -5.4233084,
"LogP": 1.9519999999999997,
"Molecular Weight": 299.2820000000001,
"QED": 0.7678233674841993
} | C16H13NO5 | ['[6*]C(=O)O', '[9*]n1cc([16*])c(=O)c2ccc([16*])cc21', '[8*]CCO', '[14*]c1ccco1'] | [['[6*]C(=O)O', '[9*]n1cc([16*])c(=O)c2ccc([16*])cc21', ['6', '16']], ['[8*]CCO', '[9*]n1cc([16*])c(=O)c2ccc([16*])cc21', ['8', '9']], ['[14*]c1ccco1', '[9*]n1cc([16*])c(=O)c2ccc([16*])cc21', ['14', '16']]] |
N=C(/N=C(/NCCCCCCN/C(=N/C(=N)NCc1ccc(Cl)c(Cl)c1)N1CCCCC1)N1CCCCC1)NCc1ccc(Cl)c(Cl)c1 | {
"ESOL (logS)": -16.739268200000005,
"LogP": 7.472540000000008,
"Molecular Weight": 738.6399999999999,
"QED": 0.08074870594304268
} | C34H48Cl4N10 | ['[5*]NC(=N)/N=C(/N[5*])N1CCCCC1', '[4*]CCCCCC[4*]', '[5*]NC(=N)/N=C(/N[5*])N1CCCCC1', '[4*]C[8*]', '[16*]c1ccc(Cl)c(Cl)c1', '[4*]C[8*]', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[4*]CCCCCC[4*]', '[5*]NC(=N)/N=C(/N[5*])N1CCCCC1', ['4', '5']], ['[4*]CCCCCC[4*]', '[5*]NC(=N)/N=C(/N[5*])N1CCCCC1', ['4', '5']], ['[4*]C[8*]', '[5*]NC(=N)/N=C(/N[5*])N1CCCCC1', ['4', '5']], ['[4*]C[8*]', '[5*]NC(=N)/N=C(/N[5*])N1CCCCC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(Cl)c(Cl)c1', ['8', '16']], ['[4*]C[8*]'... |
CN(C)C(=O)N1CCN(C(=O)CCCc2ccccc2)CC1 | {
"ESOL (logS)": -5.7052302,
"LogP": 1.8350999999999995,
"Molecular Weight": 303.40600000000006,
"QED": 0.8516314760004665
} | C17H25N3O2 | ['[5*]N(C)C', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[1*]C(=O)CCC[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)CCC[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)CCC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1noc(NC(=O)CN(C)C2=NS(=O)(=O)c3ccccc32)n1 | {
"ESOL (logS)": -3.8615135999999994,
"LogP": 0.39741999999999966,
"Molecular Weight": 335.345,
"QED": 0.8620701471396909
} | C13H13N5O4S | ['[14*]c1nc(C)no1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N(C)C1=NS(=O)(=O)c2ccccc21'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N(C)C1=NS(=O)(=O)c2ccccc21', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc(C)no1', ['5', '14']]] |
O=C1CC(c2ccco2)c2ccc3ccccc3c2N1 | {
"ESOL (logS)": -4.475782200000001,
"LogP": 3.906900000000002,
"Molecular Weight": 263.296,
"QED": 0.7229605445958084
} | C17H13NO2 | ['O=C1CC(c2ccco2)c2ccc3ccccc3c2N1'] | [] |
CC1CCCCN1C(=O)CN(C)c1ccc(C#N)cn1 | {
"ESOL (logS)": -4.6125848,
"LogP": 1.79048,
"Molecular Weight": 272.352,
"QED": 0.841380802788485
} | C15H20N4O | ['[5*]N1CCCCC1C', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[14*]c1ccc(C#N)cn1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCCC1C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[14*]c1ccc(C#N)cn1', ['5', '14']]] |
O=C(NCC(=O)N1CCCc2ccccc21)Nc1ccc(F)c(F)c1 | {
"ESOL (logS)": -5.8685548,
"LogP": 3.0657000000000005,
"Molecular Weight": 345.34900000000005,
"QED": 0.898085871999674
} | C18H17F2N3O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCCc2ccccc21', '[5*]N[5*]', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCc2ccccc21', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c(F)c1', ['5', '16']]] |
O=C(NCc1ccccc1)C(O)C(O)C(O)C(O)CO | {
"ESOL (logS)": -4.5722162,
"LogP": -2.2613,
"Molecular Weight": 285.29600000000005,
"QED": 0.335160827914528
} | C13H19NO6 | ['[1*]C(=O)C(O)C(O)C(O)C(O)CO', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C(O)C(O)C(O)C(O)CO', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
NS(=O)(=O)c1ccc(CCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1 | {
"ESOL (logS)": -15.083611600000001,
"LogP": 5.429100000000001,
"Molecular Weight": 647.3030000000001,
"QED": 0.256727253565881
} | C17H10F17NO4S | ['[16*]c1ccc(S(N)(=O)=O)cc1', '[4*]CC[8*]', '[3*]O[3*]', '[1*]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F'] | [['[1*]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[4*]CC[8*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['8', '16']]] |
CCc1nc(N)nc(NCc2cnn3cccnc23)c1C | {
"ESOL (logS)": -4.9608864,
"LogP": 1.5844199999999995,
"Molecular Weight": 283.3390000000001,
"QED": 0.7547431975425952
} | C14H17N7 | ['[8*]CC', '[14*]c1nc(N)nc([14*])c1C', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cnn2cccnc12'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc(N)nc([14*])c1C', ['5', '14']], ['[8*]CC', '[14*]c1nc(N)nc([14*])c1C', ['8', '14']], ['[4*]C[8*]', '[16*]c1cnn2cccnc12', ['8', '16']]] |
Cn1nc(CNC(=O)c2cccn(C)c2=O)cc1-c1ccccn1 | {
"ESOL (logS)": -5.0426112,
"LogP": 1.1107999999999991,
"Molecular Weight": 323.35600000000005,
"QED": 0.7796534077538747
} | C17H17N5O2 | ['[14*]c1cc([14*])n(C)n1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccn(C)c1=O', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccn(C)c1=O', ['6', '16']], ['[4*]C[8*]', '[14*]c1cc([14*])n(C)n1', ['8', '14']], ['[14*]c1cc([14*])n(C)n1', '[14*]c1ccccn1', ['14', '14']]] |
O=C1CCOc2cc(OCc3ccc(Br)cc3)ccc21 | {
"ESOL (logS)": -6.443501200000001,
"LogP": 3.993300000000003,
"Molecular Weight": 333.181,
"QED": 0.8518848575016197
} | C16H13BrO3 | ['[16*]c1ccc2c(c1)OCCC2=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc(Br)cc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)OCCC2=O', ['3', '16']], ['[4*]C[8*]', '[16*]c1ccc(Br)cc1', ['8', '16']]] |
CCCCCCN1C(=O)[C@H](Cc2ccc(-c3cccc(CN(CCCC)C(=O)NC)c3)cc2)N(C)C(=O)[C@@H]1C | {
"ESOL (logS)": -15.961047000000004,
"LogP": 5.475600000000005,
"Molecular Weight": 534.7450000000003,
"QED": 0.34622819465039784
} | C32H46N4O3 | ['[8*]CCCCCC', '[10*]N1C(=O)[C@H]([13*])N(C)C(=O)[C@@H]1C', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[4*]CCCC', '[1*]C([1*])=O', '[5*]NC'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]NC', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[8*]CCCCCC', '[10*]N1C(=O)[C@H]([13*])N(C)C(=O)[C@@H]1C', ['8', '10']], ['[8*]C[8*]', '[10*]N1C(=O)[C@H]([13*])N(C)C(=O)[C@@H]1C', ['8'... |
C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(CP(=O)(OCC)N4CCOCC4)cc3)ncc2Cl)c1 | {
"ESOL (logS)": -14.363549200000005,
"LogP": 5.803500000000004,
"Molecular Weight": 556.9910000000004,
"QED": 0.19868575371929054
} | C26H30ClN6O4P | ['[1*]C(=O)C=C', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[14*]c1ncc(Cl)c([14*])n1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]OP(=O)(C[8*])N1CCOCC1', '[4*]CC'] | [['[1*]C(=O)C=C', '[5*]N[5*]', ['1', '5']], ['[3*]OP(=O)(C[8*])N1CCOCC1', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[14*]c1ncc(Cl)c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncc(Cl)c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N... |
CC(C)c1ccc(CN(Cc2nc(N)nc(N(C)C)n2)C2CC2)cc1 | {
"ESOL (logS)": -8.437859000000001,
"LogP": 2.807800000000001,
"Molecular Weight": 340.4750000000001,
"QED": 0.835550398727924
} | C19H28N6 | ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1nc([14*])nc(N)n1', '[5*]N(C)C', '[15*]C1CC1'] | [['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N(C)C', '[14*]c1nc([14*])nc(N)n1', ['5', '14']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[4*]C[8*]', '[14*]c1nc([14*])nc(N)n1', ['8', '14']], ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[1... |
CCC(C)NC(=O)C1CCC(c2ccccc2)N(C(=O)C2CC2)C1 | {
"ESOL (logS)": -7.451757200000003,
"LogP": 3.291000000000002,
"Molecular Weight": 328.4560000000002,
"QED": 0.9014853055946915
} | C20H28N2O2 | ['[4*]C(C)CC', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CC([15*])CCC1[13*]', '[16*]c1ccccc1', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CC([15*])CCC1[13*]', ['1', '5']], ['[4*]C(C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CC([15*])CCC1[13*]', ['6', '15']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[5*]N1CC([15*])CCC1[13*]', '[16*]c1ccccc1', ['13', '16']]] |
Cc1nccc(C(=O)NCCCCOc2ccc(F)cc2)n1 | {
"ESOL (logS)": -8.153955,
"LogP": 2.5131200000000007,
"Molecular Weight": 303.33699999999993,
"QED": 0.7982957045350784
} | C16H18FN3O2 | ['[14*]c1ccnc(C)n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCCC[4*]', '[3*]O[3*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1', ['3', '16']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccnc(C)n1', ['6', '14']]] |
Brc1ccccc1COc1cccc2c1cnc1ncnn12 | {
"ESOL (logS)": -6.212179000000002,
"LogP": 3.6190000000000024,
"Molecular Weight": 355.19500000000005,
"QED": 0.5633467153023003
} | C16H11BrN4O | ['[16*]c1ccccc1Br', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1cccc2c1cnc1ncnn12'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc2c1cnc1ncnn12', ['3', '16']], ['[4*]C[8*]', '[16*]c1ccccc1Br', ['8', '16']]] |
CCCSc1ncnc2ccc(F)cc12 | {
"ESOL (logS)": -5.3009156000000015,
"LogP": 3.2710000000000017,
"Molecular Weight": 222.28799999999998,
"QED": 0.588496362212995
} | C11H11FN2S | ['[4*]CCC', '[11*]S[11*]', '[14*]c1ncnc2ccc(F)cc12'] | [['[4*]CCC', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1ncnc2ccc(F)cc12', ['11', '14']]] |
CO[C@@H]1[C@@H](CN)O[C@@H]2[C@H]([C@H]1O)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O | {
"ESOL (logS)": -5.206276200000001,
"LogP": 2.5726999999999993,
"Molecular Weight": 482.4960000000003,
"QED": 0.33277891519554437
} | C27H22N4O5 | ['[3*]OC', '[13*][C@H]1O[C@@H]2[C@H]([C@@H](O)[C@@H]1[15*])n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O', '[8*]CN'] | [['[3*]OC', '[13*][C@H]1O[C@@H]2[C@H]([C@@H](O)[C@@H]1[15*])n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O', ['3', '15']], ['[8*]CN', '[13*][C@H]1O[C@@H]2[C@H]([C@@H](O)[C@@H]1[15*])n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O', ['8', '13']]] |
COc1ccc(-n2c(-c3ccc(O)cc3)n[nH]c2=O)c(C)c1 | {
"ESOL (logS)": -4.8589854,
"LogP": 2.2502199999999997,
"Molecular Weight": 297.3140000000001,
"QED": 0.7767479022683014
} | C16H15N3O3 | ['[3*]OC', '[16*]c1ccc([16*])c(C)c1', '[9*]n1c([14*])n[nH]c1=O', '[16*]c1ccc(O)cc1'] | [['[3*]OC', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[9*]n1c([14*])n[nH]c1=O', '[16*]c1ccc([16*])c(C)c1', ['9', '16']], ['[9*]n1c([14*])n[nH]c1=O', '[16*]c1ccc(O)cc1', ['14', '16']]] |
Cc1c(CCN2CCOCC2)c2cc(Br)ccc2n1CC(=O)NCc1ccc2c(c1)OCO2 | {
"ESOL (logS)": -10.035576600000002,
"LogP": 3.6320200000000025,
"Molecular Weight": 514.4200000000003,
"QED": 0.522049316664432
} | C25H28BrN3O4 | ['[9*]n1c(C)c([16*])c2cc(Br)ccc21', '[4*]CC[8*]', '[5*]N1CCOCC1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1c(C)c([16*])c2cc(Br)ccc21', ['8', '9']], ['[4*]CC[8*]', '[9*]n1c(C)c([16*])c2cc(Br)ccc21', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
O=C(Cc1ccc(F)cc1)N1CCN(Cc2ccsc2)CC1 | {
"ESOL (logS)": -6.323868400000001,
"LogP": 2.7741000000000016,
"Molecular Weight": 318.41700000000003,
"QED": 0.8653137030845514
} | C17H19FN2OS | ['[1*]C(=O)C[8*]', '[16*]c1ccc(F)cc1', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccsc1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccsc1', ['8', '16']]] |
COC(=O)c1cnc(N2CCN(c3ccc(OC)cc3)CC2)c2ccccc12 | {
"ESOL (logS)": -6.858810800000002,
"LogP": 3.356600000000002,
"Molecular Weight": 377.44400000000013,
"QED": 0.650140918534565
} | C22H23N3O3 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1ncc([16*])c2ccccc12', '[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncc([16*])c2ccccc12', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])c2ccccc12', ['6', '16']]] |
O=C(Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@H](CO)[C@H]1O2)c1cccnc1 | {
"ESOL (logS)": -8.190394400000002,
"LogP": 3.303300000000002,
"Molecular Weight": 499.5670000000002,
"QED": 0.5588030317932866
} | C29H29N3O5 | ['[1*]C([6*])=O', '[5*]N[5*]', '[13*][C@@H]1C[C@@H]2c3cc([16*])ccc3O[C@@H]2[C@@H]([13*])O1', '[1*]C(=O)C[8*]', '[5*]N1CCc2ccccc2C1', '[8*]CO', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCc2ccccc2C1', ['1', '5']], ['[5*]N[5*]', '[13*][C@@H]1C[C@@H]2c3cc([16*])ccc3O[C@@H]2[C@@H]([13*])O1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccnc1', ['6', '16']], ['[1*]C(=O)C[8*]', '[13*][C@@H]1C[C@@H]2c3cc([16*])ccc3O[C@@H]2[C@@H]([13*])O1', [... |
COc1ccc(S(=O)(=O)C(C)C(=O)NC(C)c2ccccc2)cc1 | {
"ESOL (logS)": -7.827027200000001,
"LogP": 2.734800000000001,
"Molecular Weight": 347.43600000000004,
"QED": 0.8719740611895143
} | C18H21NO4S | ['[3*]OC', '[1*]C(=O)C(C)S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccccc1'] | [['[1*]C(=O)C(C)S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)C(C)S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[16*]c1ccccc1', ['8', '16']]] |
CN(C)c1ccc(C(=O)N2CCCC2)cn1 | {
"ESOL (logS)": -3.3532535999999995,
"LogP": 1.3836,
"Molecular Weight": 219.28799999999993,
"QED": 0.7537415696638206
} | C12H17N3O | ['[5*]N(C)C', '[14*]c1ccc([16*])cn1', '[1*]C([6*])=O', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[5*]N(C)C', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']]] |
CC1(NC(=O)NCc2ccc(O)c(F)c2)Cc2ccccc2C1 | {
"ESOL (logS)": -5.498472000000001,
"LogP": 2.8880000000000017,
"Molecular Weight": 314.36000000000007,
"QED": 0.8155985888956264
} | C18H19FN2O2 | ['[15*]C1(C)Cc2ccccc2C1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(O)c(F)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[15*]C1(C)Cc2ccccc2C1', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(O)c(F)c1', ['8', '16']]] |
CC[C@H](C)[C@H]1C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccc(OC)cc2)C(=O)O[C@H](C(C)C)C(=O)N2CCCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(=O)O)C(=O)N1C | {
"ESOL (logS)": -16.989303200000002,
"LogP": 2.613700000000006,
"Molecular Weight": 1140.4309999999996,
"QED": 0.17768489514791752
} | C58H93N9O14 | ['[8*][C@@H](C)CC', '[13*][C@@H]1NC(=O)[C@@H]2CCCCN2C(=O)[C@@H]([13*])OC(=O)[C@H]([13*])NC(=O)[C@H]([13*])N(C)C(=O)CNC(=O)[C@H]([13*])N(C)C(=O)[C@H]([13*])N(C)C(=O)[C@H]([13*])N(C)C(=O)[C@H]([13*])NC1=O', '[8*][C@@H](C)CC', '[8*]C(C)C', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]OC', '[8*]C(C)C', '[8*]C(C)C', '[8*]C(C)C... | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*][C@@H](C)CC', '[13*][C@@H]1NC(=O)[C@@H]2CCCCN2C(=O)[C@@H]([13*])OC(=O)[C@H]([13*])NC(=O)[C@H]([13*])N(C)C(=O)CNC(=O)[C@H]([13*])N(C)C(=O)[C@H]([13*])N(C)C(=O)[C@H]([13*])N(C)C(=O)[C@H]([13*])NC1=O', ['8', '13']], ['[8*][C@@H](C)CC', '[13*][C@@H]1NC(=O)[C@@H]2CCCCN... |
Cc1cc(=O)[nH]c2ccc(OCc3cccc(C(=O)N4CCN(CCO)CC4)c3)cc12 | {
"ESOL (logS)": -7.795622,
"LogP": 2.1656199999999997,
"Molecular Weight": 421.49700000000024,
"QED": 0.6371909047777533
} | C24H27N3O4 | ['[16*]c1ccc2[nH]c(=O)cc(C)c2c1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[4*]CCO'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2[nH]c(=O)cc(C)c2c1', ['3', '16']], ['[4*]CCO', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
COc1cccc(N(CCN(C)C(C)=O)c2ccccc2)c1 | {
"ESOL (logS)": -8.0183012,
"LogP": 3.311600000000002,
"Molecular Weight": 298.38599999999997,
"QED": 0.8199747626809926
} | C18H22N2O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N([5*])[5*]', '[4*]CC[4*]', '[5*]N([5*])C', '[1*]C(C)=O', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']]] |
COc1ccccc1C1CCN(c2ccn(CC3CC3)c(=O)c2C#N)CC1 | {
"ESOL (logS)": -7.6826836000000025,
"LogP": 3.5225800000000023,
"Molecular Weight": 363.4610000000002,
"QED": 0.8154647711137265
} | C22H25N3O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N1CCC([15*])CC1', '[9*]n1ccc([16*])c(C#N)c1=O', '[8*]C[8*]', '[15*]C1CC1'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N1CCC([15*])CC1', '[9*]n1ccc([16*])c(C#N)c1=O', ['5', '16']], ['[8*]C[8*]', '[9*]n1ccc([16*])c(C#N)c1=O', ['8', '9']], ['[8*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[5*]N1CCC([15*])CC1', '[16*]c1ccccc1[16*]', ['15', '16']]] |
CC(C#N)NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1 | {
"ESOL (logS)": -4.5789208,
"LogP": 0.5787800000000001,
"Molecular Weight": 281.337,
"QED": 0.873649229185336
} | C12H15N3O3S | ['[4*]C(C)C#N', '[5*]N[5*]', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C#N', '[5*]N[5*]', ['4', '5']], ['[5*]N(C)C', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['6', '16']]] |
CNC(=O)CN1CCN(C(=O)Nc2nc3ccccc3s2)CC1 | {
"ESOL (logS)": -4.416019400000001,
"LogP": 1.1918000000000002,
"Molecular Weight": 333.41700000000014,
"QED": 0.8844924036135754
} | C15H19N5O2S | ['[5*]NC', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1nc2ccccc2s1'] | [['[1*]C(=O)C[4*]', '[5*]NC', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2ccccc2s1', ['5', '14']]] |
CCCCCC(=O)N1CCN(Cc2nnnn2-c2ccccc2)CC1 | {
"ESOL (logS)": -7.9358554,
"LogP": 1.8867999999999996,
"Molecular Weight": 342.4470000000001,
"QED": 0.7189466160268292
} | C18H26N6O | ['[1*]C(=O)CCCCC', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[9*]n1nnnc1[14*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CCCCC', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[9*]n1nnnc1[14*]', ['8', '14']], ['[9*]n1nnnc1[14*]', '[16*]c1ccccc1', ['9', '16']]] |
CCN(CCN1CCCCCC1)C(=O)c1cnc[nH]1 | {
"ESOL (logS)": -6.0162265999999995,
"LogP": 1.7477999999999996,
"Molecular Weight": 264.37299999999993,
"QED": 0.8811922323236495
} | C14H24N4O | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC[4*]', '[5*]N1CCCCCC1', '[1*]C([6*])=O', '[14*]c1cnc[nH]1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCCCCC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cnc[nH]1', ['6', '14']]] |
CCOC(=O)C1CCN(C(=O)c2cnn(CC)c2)CC1 | {
"ESOL (logS)": -5.032437,
"LogP": 1.3182999999999996,
"Molecular Weight": 279.34000000000003,
"QED": 0.779699962753549
} | C14H21N3O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[9*]n1cc([16*])cn1', '[8*]CC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[1*]C([6*])=O', '[9*]n1cc([16*])cn1', ['6', '16']], ['[8*]CC', '[9*]n1cc([16*])cn1', ['8', '9']]] |
Cc1cc(C(=O)N2CCCC2c2nc(C)cc(O)n2)on1 | {
"ESOL (logS)": -3.7570376000000003,
"LogP": 1.7643399999999998,
"Molecular Weight": 288.307,
"QED": 0.9048761763038957
} | C14H16N4O3 | ['[14*]c1cc(C)no1', '[1*]C([6*])=O', '[5*]N1CCCC1[13*]', '[14*]c1nc(C)cc(O)n1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc(C)no1', ['6', '14']], ['[5*]N1CCCC1[13*]', '[14*]c1nc(C)cc(O)n1', ['13', '14']]] |
COc1ccc(C2(N[C@@H]3CC[C@H](C(=O)N4CCN(c5ccc(Cl)cn5)CC4)[C@@H](c4ccsc4)C3)CCC2)cc1 | {
"ESOL (logS)": -11.889510600000005,
"LogP": 6.075200000000006,
"Molecular Weight": 565.1830000000001,
"QED": 0.37703135621509987
} | C31H37ClN4O2S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[15*]C1([15*])CCC1', '[5*]N[5*]', '[15*][C@@H]1CC[C@H]([15*])[C@@H]([15*])C1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[14*]c1ccc(Cl)cn1', '[16*]c1ccsc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[15*]C1([15*])CCC1', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ccc(Cl)cn1', ['5', '14']], ['[5*]N[5*]', '[15*][C@@H]1CC[C@H]([15*])[C@@H]([15*])C1', ['5', '15']], ['[1*]C([6*])=O', '[15*][C@@H]1CC[C@H... |
Cc1nc(C)c(CCC(=O)N(CC(C)C)CC(F)(F)F)c(=O)[nH]1 | {
"ESOL (logS)": -7.573525999999999,
"LogP": 2.3662400000000003,
"Molecular Weight": 333.354,
"QED": 0.8690169154551098
} | C15H22F3N3O2 | ['[16*]c1c(C)nc(C)[nH]c1=O', '[1*]C(=O)CC[8*]', '[5*]N([5*])[5*]', '[4*]CC(C)C', '[4*]CC(F)(F)F'] | [['[1*]C(=O)CC[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(F)(F)F', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[16*]c1c(C)nc(C)[nH]c1=O', ['8', '16']]] |
C[C@@H](NC(=S)NCc1ccccc1)c1nc2ccccc2[nH]1 | {
"ESOL (logS)": -6.466207200000001,
"LogP": 3.2882000000000016,
"Molecular Weight": 310.42600000000004,
"QED": 0.6473468471459285
} | C17H18N4S | ['[4*][C@@H]([8*])C', '[5*]NC(=S)N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[14*]c1nc2ccccc2[nH]1'] | [['[4*][C@@H]([8*])C', '[5*]NC(=S)N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]NC(=S)N[5*]', ['4', '5']], ['[4*][C@@H]([8*])C', '[14*]c1nc2ccccc2[nH]1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc(NC(=O)CS(=O)(=O)c2ccc(OC)cc2)cc1 | {
"ESOL (logS)": -7.2965682,
"LogP": 2.1162,
"Molecular Weight": 335.38100000000003,
"QED": 0.8742590774631139
} | C16H17NO5S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)CS(=O)(=O)c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C(=O)CS(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[1*]C(=O)CS(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
NNC(=S)N/N=C/c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1 | {
"ESOL (logS)": -4.411683400000001,
"LogP": 0.2657000000000008,
"Molecular Weight": 339.4020000000001,
"QED": 0.2714847886771124
} | C12H13N5O3S2 | ['[14*]c1ccc(/C=N/NC(=S)NN)o1', '[16*]c1ccc(S(N)(=O)=O)cc1'] | [['[14*]c1ccc(/C=N/NC(=S)NN)o1', '[16*]c1ccc(S(N)(=O)=O)cc1', ['14', '16']]] |
O=C(NC(=S)Nc1cccnc1)c1cc2ccccc2o1 | {
"ESOL (logS)": -4.628899800000001,
"LogP": 2.954600000000001,
"Molecular Weight": 297.33900000000006,
"QED": 0.7118454335258048
} | C15H11N3O2S | ['[1*]C([6*])=O', '[5*]NC(=S)N[5*]', '[16*]c1cccnc1', '[14*]c1cc2ccccc2o1'] | [['[1*]C([6*])=O', '[5*]NC(=S)N[5*]', ['1', '5']], ['[5*]NC(=S)N[5*]', '[16*]c1cccnc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc2ccccc2o1', ['6', '14']]] |
Cc1cc(C(=O)Nc2nc(C)no2)c2ccc(F)cc2n1 | {
"ESOL (logS)": -4.353254400000001,
"LogP": 2.6260400000000006,
"Molecular Weight": 286.266,
"QED": 0.782817976039488
} | C14H11FN4O2 | ['[16*]c1cc(C)nc2cc(F)ccc12', '[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*]c1cc(C)nc2cc(F)ccc12', ['6', '16']]] |
Cc1noc(C23CCOC2CCN(C(=O)c2sccc2C)C3)n1 | {
"ESOL (logS)": -4.453226800000001,
"LogP": 2.3207400000000007,
"Molecular Weight": 333.41300000000007,
"QED": 0.8435093467262517
} | C16H19N3O3S | ['[14*]c1nc(C)no1', '[5*]N1CCC2OCCC2([15*])C1', '[1*]C([6*])=O', '[14*]c1sccc1C'] | [['[1*]C([6*])=O', '[5*]N1CCC2OCCC2([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1sccc1C', ['6', '14']], ['[14*]c1nc(C)no1', '[5*]N1CCC2OCCC2([15*])C1', ['14', '15']]] |
Oc1ccc(Nc2ncnc3ccccc23)cc1 | {
"ESOL (logS)": -4.3347944,
"LogP": 3.0790000000000006,
"Molecular Weight": 237.26200000000003,
"QED": 0.672339217056027
} | C14H11N3O | ['[16*]c1ccc(O)cc1', '[5*]N[5*]', '[14*]c1ncnc2ccccc12'] | [['[5*]N[5*]', '[14*]c1ncnc2ccccc12', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(O)cc1', ['5', '16']]] |
COCCOc1ccccc1NC(=O)NC(C)c1ccncc1 | {
"ESOL (logS)": -8.4626976,
"LogP": 2.9895000000000014,
"Molecular Weight": 315.373,
"QED": 0.770498855484265
} | C17H21N3O3 | ['[3*]OC', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccncc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]C([... |
CC(C)NC(=O)Nc1cccc(Br)c1 | {
"ESOL (logS)": -4.5929822,
"LogP": 2.979,
"Molecular Weight": 257.131,
"QED": 0.83968542056161
} | C10H13BrN2O | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc(Br)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(Br)c1', ['5', '16']]] |
CC(=O)/N=c1\sccn1CC(O)c1ccc(C)cc1 | {
"ESOL (logS)": -4.7278948,
"LogP": 2.0388200000000003,
"Molecular Weight": 276.361,
"QED": 0.9323752010485826
} | C14H16N2O2S | ['[9*]n1ccs/c1=N\\C(C)=O', '[8*]CC([8*])O', '[16*]c1ccc(C)cc1'] | [['[8*]CC([8*])O', '[9*]n1ccs/c1=N\\C(C)=O', ['8', '9']], ['[8*]CC([8*])O', '[16*]c1ccc(C)cc1', ['8', '16']]] |
CC(C#N)OC(=O)C1c2ccccc2Oc2ccccc21 | {
"ESOL (logS)": -4.916701400000001,
"LogP": 3.379480000000002,
"Molecular Weight": 279.295,
"QED": 0.7906121301006056
} | C17H13NO3 | ['[4*]C(C)C#N', '[3*]O[3*]', '[1*]C(=O)C1c2ccccc2Oc2ccccc21'] | [['[1*]C(=O)C1c2ccccc2Oc2ccccc21', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)C#N', ['3', '4']]] |
Cc1sc2ncn3nc(-c4ccc(=O)[nH]n4)nc3c2c1C | {
"ESOL (logS)": -2.976520400000001,
"LogP": 1.7061399999999998,
"Molecular Weight": 298.33100000000013,
"QED": 0.5775809610825805
} | C13H10N6OS | ['[14*]c1nc2c3c(C)c(C)sc3ncn2n1', '[14*]c1ccc(=O)[nH]n1'] | [['[14*]c1nc2c3c(C)c(C)sc3ncn2n1', '[14*]c1ccc(=O)[nH]n1', ['14', '14']]] |
COC(=O)Nc1cccc(C(=O)Nc2ccc(F)cc2Cl)c1 | {
"ESOL (logS)": -6.193993600000001,
"LogP": 3.9097000000000017,
"Molecular Weight": 322.72299999999996,
"QED": 0.899920314061524
} | C15H12ClFN2O3 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1Cl'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1Cl', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
Cn1nnnc1-c1cccc(C(=O)Nc2ccc3c(c2)OCO3)c1 | {
"ESOL (logS)": -4.707137400000001,
"LogP": 1.8580999999999996,
"Molecular Weight": 323.31200000000007,
"QED": 0.7908681924712444
} | C16H13N5O3 | ['[14*]c1nnnn1C', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[14*]c1nnnn1C', '[16*]c1cccc([16*])c1', ['14', '16']]] |
CCCCCCCCOc1ccc([C@@H]2CC[C@](N)(CO)C2)cc1 | {
"ESOL (logS)": -11.652247800000001,
"LogP": 4.383200000000003,
"Molecular Weight": 319.4890000000001,
"QED": 0.6291132770873661
} | C20H33NO2 | ['[4*]CCCCCCCC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[15*][C@@H]1CC[C@@]([15*])(N)C1', '[8*]CO'] | [['[3*]O[3*]', '[4*]CCCCCCCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]CO', '[15*][C@@H]1CC[C@@]([15*])(N)C1', ['8', '15']], ['[15*][C@@H]1CC[C@@]([15*])(N)C1', '[16*]c1ccc([16*])cc1', ['15', '16']]] |
CN(C)S(=O)(=O)N1CCCC1c1cccc2ccccc12 | {
"ESOL (logS)": -5.568726,
"LogP": 2.783100000000001,
"Molecular Weight": 304.415,
"QED": 0.8746304886065466
} | C16H20N2O2S | ['[13*]C1CCCN1S(=O)(=O)N(C)C', '[16*]c1cccc2ccccc12'] | [['[13*]C1CCCN1S(=O)(=O)N(C)C', '[16*]c1cccc2ccccc12', ['13', '16']]] |
Oc1cccc(CN2CCN(c3cccs3)CC2)c1 | {
"ESOL (logS)": -5.180028800000001,
"LogP": 2.775900000000002,
"Molecular Weight": 274.38900000000007,
"QED": 0.9320727020107867
} | C15H18N2OS | ['[16*]c1cccc(O)c1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[14*]c1cccs1'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1cccs1', ['5', '14']], ['[4*]C[8*]', '[16*]c1cccc(O)c1', ['8', '16']]] |
Cn1c(-c2ccc(Br)cc2)cnc1NCc1ccc(C#N)cc1 | {
"ESOL (logS)": -7.476979400000002,
"LogP": 4.333380000000003,
"Molecular Weight": 367.2500000000001,
"QED": 0.7467339344129655
} | C18H15BrN4 | ['[14*]c1cnc([14*])n1C', '[16*]c1ccc(Br)cc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(C#N)cc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cnc([14*])n1C', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc(C#N)cc1', ['8', '16']], ['[14*]c1cnc([14*])n1C', '[16*]c1ccc(Br)cc1', ['14', '16']]] |
CC(C)(C)c1cc(Cl)ccc1OCCOCCN1CCCC1.O=C(O)C(=O)O | {
"ESOL (logS)": -9.205775800000001,
"LogP": 3.284300000000001,
"Molecular Weight": 415.9140000000002,
"QED": 0.5206095408172379
} | C20H30ClNO6 | ['[8*]C(C)(C)C', '[16*]c1ccc(Cl)cc1[16*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCCC1', 'O=C(O)C(=O)O'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCCC1', ['4', '5']], ['[8*]C(C)(C)C', '[16*]c1ccc(Cl)cc1[16*]', ['8', '16']]] |
Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1cccnc1 | {
"ESOL (logS)": -6.1641664,
"LogP": 3.9507200000000022,
"Molecular Weight": 313.74399999999997,
"QED": 0.7946070724213973
} | C16H12ClN3O2 | ['[14*]c1noc(C)c1[16*]', '[16*]c1ccccc1Cl', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1noc(C)c1[16*]', ['6', '16']], ['[14*]c1noc(C)c1[16*]', '[16*]c1ccccc1Cl', ['14', '16']]] |
Cc1ccccc1S(=O)(=O)N1CCC(c2cc(N)on2)CC1 | {
"ESOL (logS)": -5.00081,
"LogP": 2.13352,
"Molecular Weight": 321.4020000000001,
"QED": 0.9351350931543898
} | C15H19N3O3S | ['[12*]S(=O)(=O)c1ccccc1C', '[5*]N1CCC([15*])CC1', '[14*]c1cc(N)on1'] | [['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1ccccc1C', ['5', '12']], ['[14*]c1cc(N)on1', '[5*]N1CCC([15*])CC1', ['14', '15']]] |
CC(=O)N(c1nnc(-c2cccc(C)c2)s1)C1CCCC1 | {
"ESOL (logS)": -6.064455600000002,
"LogP": 3.809020000000003,
"Molecular Weight": 301.4150000000002,
"QED": 0.865742301850927
} | C16H19N3OS | ['[1*]C(C)=O', '[5*]N([5*])[5*]', '[14*]c1nnc([14*])s1', '[16*]c1cccc(C)c1', '[15*]C1CCCC1'] | [['[1*]C(C)=O', '[5*]N([5*])[5*]', ['1', '5']], ['[5*]N([5*])[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[5*]N([5*])[5*]', '[15*]C1CCCC1', ['5', '15']], ['[14*]c1nnc([14*])s1', '[16*]c1cccc(C)c1', ['14', '16']]] |
CC(C)CNC(=O)C(N)c1ccc2ccccc2c1 | {
"ESOL (logS)": -5.7707978,
"LogP": 2.6118000000000006,
"Molecular Weight": 256.349,
"QED": 0.8831421352122826
} | C16H20N2O | ['[4*]CC(C)C', '[5*]N[5*]', '[1*]C(=O)C([8*])N', '[16*]c1ccc2ccccc2c1'] | [['[1*]C(=O)C([8*])N', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([8*])N', '[16*]c1ccc2ccccc2c1', ['8', '16']]] |
COc1ccc(CCC(=O)N2c3ccccc3CC2C)cc1OC | {
"ESOL (logS)": -7.6364756000000025,
"LogP": 3.614200000000003,
"Molecular Weight": 325.4080000000001,
"QED": 0.8427198242137075
} | C20H23NO3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[1*]C(=O)CC[8*]', '[5*]N1c2ccccc2CC1C', '[3*]OC'] | [['[1*]C(=O)CC[8*]', '[5*]N1c2ccccc2CC1C', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
CCCCC(=O)OC1C(C=O)=CC(O)C(O)C1O | {
"ESOL (logS)": -4.112574,
"LogP": -0.69,
"Molecular Weight": 258.27,
"QED": 0.4452146542142341
} | C12H18O6 | ['[1*]C(=O)CCCC', '[3*]O[3*]', '[15*]C1C(C=O)=CC(O)C(O)C1O'] | [['[1*]C(=O)CCCC', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*]C1C(C=O)=CC(O)C(O)C1O', ['3', '15']]] |
COc1ccc(-c2nccc(N3CCC(O)C3)n2)cc1C | {
"ESOL (logS)": -4.713072,
"LogP": 2.0316199999999998,
"Molecular Weight": 285.34700000000004,
"QED": 0.9348089716185064
} | C16H19N3O2 | ['[3*]OC', '[16*]c1ccc([16*])c(C)c1', '[14*]c1ccnc([14*])n1', '[5*]N1CCC(O)C1'] | [['[3*]OC', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[5*]N1CCC(O)C1', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[14*]c1ccnc([14*])n1', '[16*]c1ccc([16*])c(C)c1', ['14', '16']]] |
COC(=O)c1cc(N2CCOCC2)ccc1NC(=O)c1ccc(OC)cc1 | {
"ESOL (logS)": -6.994052000000002,
"LogP": 2.5707000000000004,
"Molecular Weight": 370.4050000000001,
"QED": 0.8154667037437164
} | C20H22N2O5 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', '[5*]N1CCOCC1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCOCC1', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], [... |
Cc1c([N+](=O)[O-])oc2ccc3ccccc3c12 | {
"ESOL (logS)": -4.1864084,
"LogP": 3.802620000000001,
"Molecular Weight": 227.219,
"QED": 0.46890663194015064
} | C13H9NO3 | ['Cc1c([N+](=O)[O-])oc2ccc3ccccc3c12'] | [] |
CCCn1cc(N)cc1C(=O)N1CCOCC1CC | {
"ESOL (logS)": -5.205932399999999,
"LogP": 1.7312999999999998,
"Molecular Weight": 265.3569999999999,
"QED": 0.9015896277516002
} | C14H23N3O2 | ['[8*]CCC', '[9*]n1cc(N)cc1[14*]', '[1*]C([6*])=O', '[5*]N1CCOCC1[13*]', '[8*]CC'] | [['[1*]C([6*])=O', '[5*]N1CCOCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1cc(N)cc1[14*]', ['6', '14']], ['[8*]CCC', '[9*]n1cc(N)cc1[14*]', ['8', '9']], ['[8*]CC', '[5*]N1CCOCC1[13*]', ['8', '13']]] |
CN1CC(=O)N(c2ccsc2)CC12CCN(S(=O)(=O)c1ccccc1)C2.O=C(O)C(F)(F)F | {
"ESOL (logS)": -6.303064000000001,
"LogP": 2.4932000000000007,
"Molecular Weight": 505.54000000000013,
"QED": 0.6885749610612201
} | C20H22F3N3O5S2 | ['[5*]N1CCC2(C1)CN([10*])C(=O)CN2C', '[16*]c1ccsc1', '[12*]S(=O)(=O)c1ccccc1', 'O=C(O)C(F)(F)F'] | [['[5*]N1CCC2(C1)CN([10*])C(=O)CN2C', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[5*]N1CCC2(C1)CN([10*])C(=O)CN2C', '[16*]c1ccsc1', ['10', '16']]] |
COc1cc(C(=O)OCCCNCCC(c2ccccc2)c2ccccc2)cc(OC)c1OC | {
"ESOL (logS)": -15.066951800000004,
"LogP": 5.071100000000005,
"Molecular Weight": 463.5740000000002,
"QED": 0.28199252771825883
} | C28H33NO5 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N[5*]', '[4*]CCC([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['... |
O=C(Nc1cc(Cl)cc2c1[nH]c1cnc(NCc3ccccc3)cc12)c1ccncc1 | {
"ESOL (logS)": -9.277156000000002,
"LogP": 5.628900000000003,
"Molecular Weight": 427.8950000000001,
"QED": 0.33923803055788376
} | C24H18ClN5O | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cc2c(cn1)[nH]c1c([16*])cc(Cl)cc12', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc2c(cn1)[nH]c1c([16*])cc(Cl)cc12', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc2c(cn1)[nH]c1c([16*])cc(Cl)cc12', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccncc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']... |
Cc1nc(-c2ccccc2)n(CC(=O)NCc2ccco2)n1 | {
"ESOL (logS)": -6.3438856,
"LogP": 2.1629199999999997,
"Molecular Weight": 296.33,
"QED": 0.7827955019261658
} | C16H16N4O2 | ['[9*]n1nc(C)nc1[14*]', '[16*]c1ccccc1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1nc(C)nc1[14*]', ['8', '9']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[9*]n1nc(C)nc1[14*]', '[16*]c1ccccc1', ['14', '16']]] |
Cc1cc(C)n(-c2ccc(C(=O)NCc3ncn(C)n3)cc2F)n1 | {
"ESOL (logS)": -5.4364224,
"LogP": 1.68674,
"Molecular Weight": 328.351,
"QED": 0.7904146434702559
} | C16H17FN6O | ['[9*]n1nc(C)cc1C', '[16*]c1ccc([16*])c(F)c1', '[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']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(F)c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1ncn(C)n1', ['8', '14']], ['[9*]n1nc(C)cc1C', '[16*]c1ccc([16*])c(F)c1', ['9', '16']]] |
Cc1cc2c(NC[C@@H](O)c3ccccc3)ncnc2s1 | {
"ESOL (logS)": -6.088795000000001,
"LogP": 3.145220000000001,
"Molecular Weight": 285.372,
"QED": 0.77289357073145
} | C15H15N3OS | ['[14*]c1ncnc2sc(C)cc12', '[5*]N[5*]', '[4*]C[C@H]([8*])O', '[16*]c1ccccc1'] | [['[4*]C[C@H]([8*])O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc2sc(C)cc12', ['5', '14']], ['[4*]C[C@H]([8*])O', '[16*]c1ccccc1', ['8', '16']]] |
O=C(NCCc1cscn1)NCc1csc2ccccc12 | {
"ESOL (logS)": -7.253932800000001,
"LogP": 3.399700000000002,
"Molecular Weight": 317.439,
"QED": 0.7575787627980916
} | C15H15N3OS2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1cscn1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1csc2ccccc12'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[14*]c1cscn1', ['8', '14']], ['[4*]C[8*]', '[16*]c1csc2ccccc12', ['8', '16']]] |
CC(=O)C(C)Sc1cc(-c2ccccc2)ncn1 | {
"ESOL (logS)": -6.1620612,
"LogP": 3.2132000000000014,
"Molecular Weight": 258.346,
"QED": 0.6235841057628781
} | C14H14N2OS | ['[4*]C(C)C(C)=O', '[11*]S[11*]', '[14*]c1cc([14*])ncn1', '[16*]c1ccccc1'] | [['[4*]C(C)C(C)=O', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1cc([14*])ncn1', ['11', '14']], ['[14*]c1cc([14*])ncn1', '[16*]c1ccccc1', ['14', '16']]] |
Cc1c(C(=O)NCC#N)sc2ncnc(Nc3ccc(C#N)cc3OC(CF)CF)c12 | {
"ESOL (logS)": -10.082707600000003,
"LogP": 3.554780000000002,
"Molecular Weight": 442.4510000000002,
"QED": 0.511331138995337
} | C20H16F2N6O2S | ['[14*]c1sc2ncnc([14*])c2c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC#N', '[5*]N[5*]', '[16*]c1ccc(C#N)cc1[16*]', '[3*]O[3*]', '[4*]C(CF)CF'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(CF)CF', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1[16*]', ['3', '16']], ['[4*]CC#N', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1sc2ncnc([14*])c2c1C', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(C#N)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1... |
O=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1)c1c(Cl)cncc1Cl | {
"ESOL (logS)": -11.8448496,
"LogP": 3.605900000000002,
"Molecular Weight": 591.4730000000001,
"QED": 0.34478695202648346
} | C26H24Cl2N4O6S | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[4*][C@@H](C[8*])C(=O)O', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', '[12*]S(=O)(=O)c1ccccc1', '[16*]c1c(Cl)cncc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](C[8*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC[C@H]1[13*]', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', ['6', '13']], ['[1... |
COC(=O)C(NCc1cnc(-c2cccc(C)c2)nc1)c1ccccc1 | {
"ESOL (logS)": -8.215221200000002,
"LogP": 3.4559200000000017,
"Molecular Weight": 347.41800000000006,
"QED": 0.6920023651991504
} | C21H21N3O2 | ['[3*]OC', '[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ncc([16*])cn1', '[16*]c1cccc(C)c1', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C[8*]', '[14*]c1ncc([16*])cn1', ['8', '16']], ['[14*]c1ncc([16*])cn1', '[16*]c1cccc(C)c1', ['14', '16']]] |
Nc1ccn([C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 | {
"ESOL (logS)": -0.8931093999999997,
"LogP": -1.8994000000000004,
"Molecular Weight": 241.247,
"QED": 0.4795996857540697
} | C10H15N3O4 | ['[9*]n1ccc(N)nc1=O', '[15*][C@@H]1C[C@H]([15*])[C@@H](O)[C@H]1O', '[8*]CO'] | [['[8*]CO', '[15*][C@@H]1C[C@H]([15*])[C@@H](O)[C@H]1O', ['8', '15']], ['[9*]n1ccc(N)nc1=O', '[15*][C@@H]1C[C@H]([15*])[C@@H](O)[C@H]1O', ['9', '15']]] |
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