smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
COc1cc(-c2ccc3c(c2)NC(=O)/C3=C\C2CCCN2)ccc1O | {
"ESOL (logS)": -5.671463200000002,
"LogP": 3.1553000000000018,
"Molecular Weight": 336.391,
"QED": 0.753184552054776
} | C20H20N2O3 | ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', '[7*]=C1C(=O)Nc2cc([16*])ccc21', '[7*]=CC1CCCN1'] | [['[3*]OC', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[7*]=C1C(=O)Nc2cc([16*])ccc21', '[7*]=CC1CCCN1', ['7', '7']], ['[16*]c1ccc(O)c([16*])c1', '[7*]=C1C(=O)Nc2cc([16*])ccc21', ['16', '16']]] |
COc1cc(C(C)=O)ccc1OC(=O)c1c(C)noc1C | {
"ESOL (logS)": -5.912338600000001,
"LogP": 2.721840000000001,
"Molecular Weight": 289.28700000000003,
"QED": 0.48895506285582097
} | C15H15NO5 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[6*]C(C)=O', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1c(C)noc1C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1c(C)noc1C', ['6', '16']]] |
CC(=O)N1CCCC12c1ccccc1-c1nc(O)c3nccn3c12 | {
"ESOL (logS)": -2.8799384000000003,
"LogP": 2.3011999999999997,
"Molecular Weight": 320.35200000000003,
"QED": 0.6898122173664643
} | C18H16N4O2 | ['[1*]C(C)=O', '[5*]N1CCCC12c1ccccc1-c1nc(O)c3nccn3c12'] | [['[1*]C(C)=O', '[5*]N1CCCC12c1ccccc1-c1nc(O)c3nccn3c12', ['1', '5']]] |
Cl.N[C@@H](CC(=O)N1CCCCN1C(=O)c1ccccc1)Cc1cc(F)c(F)cc1F | {
"ESOL (logS)": -8.198864200000001,
"LogP": 3.4654000000000016,
"Molecular Weight": 441.8810000000001,
"QED": 0.7224378268397889
} | C21H23ClF3N3O2 | ['Cl', '[6*]C(=O)N1CCCCN1C(=O)C[C@H](N)C[8*]', '[16*]c1ccccc1', '[16*]c1cc(F)c(F)cc1F'] | [['[6*]C(=O)N1CCCCN1C(=O)C[C@H](N)C[8*]', '[16*]c1ccccc1', ['6', '16']], ['[6*]C(=O)N1CCCCN1C(=O)C[C@H](N)C[8*]', '[16*]c1cc(F)c(F)cc1F', ['8', '16']]] |
C[C@@H](N(C)Cc1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3cn[nH]c3)s1)n2CC(C)(C)O)C(C)(C)C | {
"ESOL (logS)": -10.603512400000003,
"LogP": 4.799400000000004,
"Molecular Weight": 508.6920000000003,
"QED": 0.33367571346219904
} | C27H36N6O2S | ['[4*][C@H](C)C(C)(C)C', '[5*]N([5*])C', '[4*]C[8*]', '[6*]C(=O)/N=c1\\[nH]c2cc([16*])ccc2n1[9*]', '[14*]c1ccc([14*])s1', '[16*]c1cn[nH]c1', '[8*]CC(C)(C)O'] | [['[4*][C@H](C)C(C)(C)C', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[6*]C(=O)/N=c1\\[nH]c2cc([16*])ccc2n1[9*]', '[14*]c1ccc([14*])s1', ['6', '14']], ['[8*]CC(C)(C)O', '[6*]C(=O)/N=c1\\[nH]c2cc([16*])ccc2n1[9*]', ['8', '9']], ['[4*]C[8*]', '[6*]C(=O)/N=c1\\[nH]c2cc([16*])ccc2n1[9*]', ['8'... |
Fc1cnc(NCc2cn3c(n2)SCC3)nc1N1CCOCC1 | {
"ESOL (logS)": -5.152613200000001,
"LogP": 1.3666,
"Molecular Weight": 336.39600000000013,
"QED": 0.9041348121041631
} | C14H17FN6OS | ['[14*]c1ncc(F)c([14*])n1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cn2c(n1)SCC2', '[5*]N1CCOCC1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc(F)c([14*])n1', ['5', '14']], ['[5*]N1CCOCC1', '[14*]c1ncc(F)c([14*])n1', ['5', '14']], ['[4*]C[8*]', '[14*]c1cn2c(n1)SCC2', ['8', '14']]] |
COc1ccccc1CN(C)C(=O)CSc1ccc(O)cc1 | {
"ESOL (logS)": -7.903387,
"LogP": 3.151500000000002,
"Molecular Weight": 317.40999999999997,
"QED": 0.8316190190222953
} | C17H19NO3S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[16*]c1ccc(O)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[11*]S[11*]', '[16*]c1ccc(O)cc1', ['11', '16']]] |
Cc1cnc(NC(=O)C2=C(O)c3c(c4ccccc4n3C)S(=O)(=O)N2C)s1 | {
"ESOL (logS)": -4.7725832000000015,
"LogP": 2.4426200000000007,
"Molecular Weight": 404.4730000000001,
"QED": 0.6826443509777316
} | C17H16N4O4S2 | ['[14*]c1ncc(C)s1', '[5*]N[5*]', '[1*]C(=O)C1=C(O)c2c(c3ccccc3n2C)S(=O)(=O)N1C'] | [['[1*]C(=O)C1=C(O)c2c(c3ccccc3n2C)S(=O)(=O)N1C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncc(C)s1', ['5', '14']]] |
NCCCN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(CCCN)C5=O | {
"ESOL (logS)": -9.165069200000005,
"LogP": 3.626800000000002,
"Molecular Weight": 504.54600000000045,
"QED": 0.20658515442888148
} | C30H24N4O4 | ['[8*]CCCN', '[10*]N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N([10*])C5=O', '[8*]CCCN'] | [['[8*]CCCN', '[10*]N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N([10*])C5=O', ['8', '10']], ['[8*]CCCN', '[10*]N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N([10*])C5=O', ['8', '10']]] |
N#Cc1cc(C#N)c(SCC(=O)OCc2ccccc2)nc1N | {
"ESOL (logS)": -6.435938800000001,
"LogP": 2.2426599999999994,
"Molecular Weight": 324.365,
"QED": 0.6624679760824225
} | C16H12N4O2S | ['[14*]c1nc(N)c(C#N)cc1C#N', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nc(N)c(C#N)cc1C#N', ['11', '14']]] |
Cc1ccc(-c2cc(CC(=O)N3CCCC3)no2)cc1 | {
"ESOL (logS)": -5.311458,
"LogP": 2.8149200000000008,
"Molecular Weight": 270.33199999999994,
"QED": 0.8612241902656267
} | C16H18N2O2 | ['[16*]c1ccc(C)cc1', '[14*]c1cc([14*])on1', '[1*]C(=O)C[8*]', '[5*]N1CCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[14*]c1cc([14*])on1', ['8', '14']], ['[14*]c1cc([14*])on1', '[16*]c1ccc(C)cc1', ['14', '16']]] |
CCOC(=O)Cn1nc(-c2nonc2N)nc1-c1nonc1N | {
"ESOL (logS)": -3.978321400000001,
"LogP": -0.894399999999999,
"Molecular Weight": 321.25700000000006,
"QED": 0.5520142733280425
} | C10H11N9O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[9*]n1nc([14*])nc1[14*]', '[14*]c1nonc1N', '[14*]c1nonc1N'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[8*]', '[9*]n1nc([14*])nc1[14*]', ['8', '9']], ['[9*]n1nc([14*])nc1[14*]', '[14*]c1nonc1N', ['14', '14']], ['[9*]n1nc([14*])nc1[14*]', '[14*]c1nonc1N', ['14', '14']]] |
O=C(NCc1cccnc1-n1cccn1)c1cc(-c2ccccc2)on1 | {
"ESOL (logS)": -7.0161934000000015,
"LogP": 2.8523000000000014,
"Molecular Weight": 345.362,
"QED": 0.600988994508935
} | C19H15N5O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ncccc1[16*]', '[9*]n1cccn1', '[14*]c1cc([14*])on1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[4*]C[8*]', '[14*]c1ncccc1[16*]', ['8', '16']], ['[9*]n1cccn1', '[14*]c1ncccc1[16*]', ['9', '14']], ['[14*]c1cc([14*])on1', '[16*]c1ccccc1', ['14', '16']]] |
Cc1nc(C)n(CCNC(=O)Nc2cc(-n3cnnc3)ccc2C)n1 | {
"ESOL (logS)": -6.068053,
"LogP": 1.6057599999999996,
"Molecular Weight": 340.3910000000001,
"QED": 0.7343525106544968
} | C16H20N8O | ['[9*]n1nc(C)nc1C', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', '[9*]n1cnnc1'] | [['[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']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[4*]CC[8*]', '[9*]n1nc(C)nc1C', ['8', '9']], ['[9*]n1cnnc1', '[16*]c1ccc(C)c([16*])c1', ['9', '16']]] |
COc1ccc(Cn2cc(NC(=O)c3cc4cccnc4[nH]3)cn2)cc1 | {
"ESOL (logS)": -7.164961600000002,
"LogP": 3.068600000000001,
"Molecular Weight": 347.37800000000004,
"QED": 0.5809559247970565
} | C19H17N5O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[9*]n1cc([16*])cn1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2cccnc2[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc2cccnc2[nH]1', ['6', '14']], ['[8*]C[8*]', '[9*]n1cc([16*])cn1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Nc1ccc(-c2nnc(NC(=O)C3CCCO3)s2)cc1 | {
"ESOL (logS)": -4.5321815999999995,
"LogP": 1.9047999999999998,
"Molecular Weight": 290.34799999999996,
"QED": 0.8426227289314062
} | C13H14N4O2S | ['[16*]c1ccc(N)cc1', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[13*]C1CCCO1', ['6', '13']], ['[14*]c1nnc([14*])s1', '[16*]c1ccc(N)cc1', ['14', '16']]] |
CC(C)(C)c1ccc(O)c(/C=N/NC(=O)c2cccnc2)c1 | {
"ESOL (logS)": -5.302237600000001,
"LogP": 2.848600000000001,
"Molecular Weight": 297.358,
"QED": 0.6754702625488409
} | C17H19N3O2 | ['[8*]C(C)(C)C', '[6*]C(=O)N/N=C/c1cc([16*])ccc1O', '[16*]c1cccnc1'] | [['[6*]C(=O)N/N=C/c1cc([16*])ccc1O', '[16*]c1cccnc1', ['6', '16']], ['[8*]C(C)(C)C', '[6*]C(=O)N/N=C/c1cc([16*])ccc1O', ['8', '16']]] |
Cn1c(CNC(=O)CNC(=O)c2ccco2)cc(=O)n(C)c1=O | {
"ESOL (logS)": -4.127507000000001,
"LogP": -1.2767999999999984,
"Molecular Weight": 320.30500000000006,
"QED": 0.7120652896124909
} | C14H16N4O5 | ['[14*]c1cc(=O)n(C)c(=O)n1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[4*]C[8*]', '[14*]c1cc(=O)n(C)c(=O)n1C', ['8', '14']]] |
CNC(=O)c1ncccc1NCC(=O)N1CCC(Oc2ccccc2C(F)(F)F)CC1 | {
"ESOL (logS)": -8.377287800000001,
"LogP": 2.9419000000000013,
"Molecular Weight": 436.43400000000014,
"QED": 0.7277086828569945
} | C21H23F3N4O3 | ['[5*]NC', '[1*]C([6*])=O', '[14*]c1ncccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1n... |
CC(C)(C)OC(=O)Nc1ccc(C(=O)N2CCC(=O)CC2)cc1 | {
"ESOL (logS)": -4.752293600000002,
"LogP": 2.838700000000001,
"Molecular Weight": 318.37300000000005,
"QED": 0.9095038527314232
} | C17H22N2O4 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N1CCC(=O)CC1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC(=O)CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
Cc1cc(NCCNc2ccnc3cc(Cl)ccc23)nc(NCCCO)n1 | {
"ESOL (logS)": -10.254799000000002,
"LogP": 3.3049200000000014,
"Molecular Weight": 386.8870000000002,
"QED": 0.41890668737361775
} | C19H23ClN6O | ['[14*]c1cc(C)nc([14*])n1', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[16*]c1ccnc2cc(Cl)ccc12', '[5*]N[5*]', '[4*]CCCO'] | [['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc(C)nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccnc2cc(Cl)ccc12', ['5', '16']]] |
CCN(C(C)=O)c1nc(C[NH+](C[C@@H]2CCCO2)C2CCCC2)cs1 | {
"ESOL (logS)": -8.1497608,
"LogP": 2.0223999999999993,
"Molecular Weight": 352.5240000000001,
"QED": 0.816660167120149
} | C18H30N3O2S+ | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(C)=O', '[14*]c1csc([14*])n1', '[4*]C[8*]', '[5*][NH+]([5*])[5*]', '[4*]C[8*]', '[13*][C@@H]1CCCO1', '[15*]C1CCCC1'] | [['[1*]C(C)=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*][NH+]([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*][NH+]([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*][NH+]([5*])[5*]', '[15*]C1CCCC1', ['5', '15']], ['[4*]C[8*]', '[13... |
CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(C(C)=O)CC4)cn3)nc2n(C2CCCC2)c1=O | {
"ESOL (logS)": -7.946969600000004,
"LogP": 3.2247200000000014,
"Molecular Weight": 489.5800000000004,
"QED": 0.5437253939765485
} | C26H31N7O3 | ['[6*]C(C)=O', '[9*]n1c(=O)c([16*])c(C)c2cnc([14*])nc21', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[5*]N1CCN([5*])CC1', '[1*]C(C)=O', '[15*]C1CCCC1'] | [['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N[5*]', '[9*]n1c(=O)c([16*])c(C)c2cnc([14*])nc21', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[6*]C(C)=O', '[9*]n1c(=O)c([16*])c(C)c2cnc([14*])nc21', ['6', '16']], ['[9*]n1c(=O)... |
COc1ccc(C2C(C(=O)Nc3ccccc3)CCC(=O)N2C)cc1 | {
"ESOL (logS)": -6.677465400000001,
"LogP": 3.243400000000002,
"Molecular Weight": 338.40700000000004,
"QED": 0.9308951992898881
} | C20H22N2O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[13*]C1C([15*])CCC(=O)N1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[13*]C1C([15*])CCC(=O)N1C', ['6', '15']], ['[13*]C1C([15*])CCC(=O)N1C', '[16*]c1ccc([16*])cc1', ['13', '16']]] |
CCOP(=O)(OCC)C(Cc1cn(S(=O)(=O)c2ccc(C)cc2)cn1)C(=O)O | {
"ESOL (logS)": -11.009499400000003,
"LogP": 2.6903200000000007,
"Molecular Weight": 430.41900000000015,
"QED": 0.5705861947750834
} | C17H23N2O7PS | ['[4*]CC', '[3*]OP(=O)(O[3*])C(C[8*])C(=O)O', '[4*]CC', '[14*]c1cn(S(=O)(=O)c2ccc(C)cc2)cn1'] | [['[3*]OP(=O)(O[3*])C(C[8*])C(=O)O', '[4*]CC', ['3', '4']], ['[3*]OP(=O)(O[3*])C(C[8*])C(=O)O', '[4*]CC', ['3', '4']], ['[3*]OP(=O)(O[3*])C(C[8*])C(=O)O', '[14*]c1cn(S(=O)(=O)c2ccc(C)cc2)cn1', ['8', '14']]] |
Cc1nnc(SCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)n1Cc1ccccc1 | {
"ESOL (logS)": -10.556842800000004,
"LogP": 3.6164200000000024,
"Molecular Weight": 512.6610000000004,
"QED": 0.4452540224068828
} | C24H28N6O3S2 | ['[9*]n1c([14*])nnc1C', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]NC1=NCCCCC1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]NC1=NCCCCC1', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '16']], ['[8*]C[8*]', '[9*]n1c([14*])nnc1C', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[... |
C#CCN(CC#C)C[C@@H](O)c1ccccc1Cl | {
"ESOL (logS)": -6.101229,
"LogP": 1.9418,
"Molecular Weight": 247.725,
"QED": 0.8043051565736299
} | C14H14ClNO | ['[4*]CC#C', '[5*]N([5*])[5*]', '[4*]CC#C', '[4*]C[C@H]([8*])O', '[16*]c1ccccc1Cl'] | [['[4*]CC#C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC#C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[C@H]([8*])O', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[C@H]([8*])O', '[16*]c1ccccc1Cl', ['8', '16']]] |
Cc1ccc(N)c(-c2nnc(N3CCCCC3)o2)c1 | {
"ESOL (logS)": -4.1746526,
"LogP": 2.6175200000000007,
"Molecular Weight": 258.32499999999993,
"QED": 0.8385144771058414
} | C14H18N4O | ['[16*]c1cc(C)ccc1N', '[14*]c1nnc([14*])o1', '[5*]N1CCCCC1'] | [['[5*]N1CCCCC1', '[14*]c1nnc([14*])o1', ['5', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1cc(C)ccc1N', ['14', '16']]] |
FC(F)(F)CO[C@H]1CCC[C@@H]([NH2+]Cc2ccc(Cl)s2)C1 | {
"ESOL (logS)": -7.494253400000002,
"LogP": 3.3550000000000013,
"Molecular Weight": 328.807,
"QED": 0.8809416002687123
} | C13H18ClF3NOS+ | ['[4*]CC(F)(F)F', '[3*]O[3*]', '[15*][C@@H]1CCC[C@H]([15*])C1', '[5*][NH2+][5*]', '[4*]C[8*]', '[14*]c1ccc(Cl)s1'] | [['[3*]O[3*]', '[4*]CC(F)(F)F', ['3', '4']], ['[3*]O[3*]', '[15*][C@@H]1CCC[C@H]([15*])C1', ['3', '15']], ['[4*]C[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[5*][NH2+][5*]', '[15*][C@@H]1CCC[C@H]([15*])C1', ['5', '15']], ['[4*]C[8*]', '[14*]c1ccc(Cl)s1', ['8', '14']]] |
CCc1nn(C)c2[nH]nc(NC(=O)CCOc3ccc(C)cc3)c12 | {
"ESOL (logS)": -7.469942199999999,
"LogP": 2.57482,
"Molecular Weight": 327.38800000000003,
"QED": 0.7285420516627946
} | C17H21N5O2 | ['[8*]CC', '[14*]c1n[nH]c2c1c([14*])nn2C', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[3*]O[3*]', '[16*]c1ccc(C)cc1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1n[nH]c2c1c([14*])nn2C', ['5', '14']], ['[8*]CC', '[14*]c1n[nH]c2c1c([14*])nn2C', ['8', '14']]] |
CC(=O)NC(C)C(=O)NCc1ccc(NC(=O)c2ccco2)cc1 | {
"ESOL (logS)": -6.913808199999999,
"LogP": 1.6726999999999992,
"Molecular Weight": 329.356,
"QED": 0.7502760689937644
} | C17H19N3O4 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']]... |
CC(NC(=O)COc1ccc(F)cc1)c1ccc(F)cc1 | {
"ESOL (logS)": -7.177271400000001,
"LogP": 3.221000000000002,
"Molecular Weight": 291.297,
"QED": 0.9182428768207388
} | C16H15F2NO2 | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(F)cc1', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[16*]c1ccc(F)cc1', ['8', '16']]] |
Cc1ccc(C)c(C(=O)Nc2ncnc3sccc23)c1 | {
"ESOL (logS)": -4.989884400000001,
"LogP": 3.5604400000000016,
"Molecular Weight": 283.35600000000005,
"QED": 0.7820330080062514
} | C15H13N3OS | ['[16*]c1cc(C)ccc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ncnc2sccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncnc2sccc12', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cc(C)ccc1C', ['6', '16']]] |
Cc1cc2c(cc1NC(=O)COc1ccccc1C)n(C)c(=O)n2C | {
"ESOL (logS)": -6.090393200000001,
"LogP": 2.5113400000000006,
"Molecular Weight": 339.3950000000001,
"QED": 0.7942044116249964
} | C19H21N3O3 | ['[16*]c1cc2c(cc1C)n(C)c(=O)n2C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1C', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc2c(cc1C)n(C)c(=O)n2C', ['5', '16']]] |
C=CCN(Cc1cccs1)C(=O)[C@H](C)[NH+]1CCCN(C(=O)CC)CC1 | {
"ESOL (logS)": -7.758509000000002,
"LogP": 1.1784000000000006,
"Molecular Weight": 364.5350000000002,
"QED": 0.7386804098970486
} | C19H30N3O2S+ | ['[4*]CC=C', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1cccs1', '[1*]C(=O)[C@@H]([4*])C', '[5*]N1CCC[NH+]([5*])CC1', '[1*]C(=O)CC'] | [['[1*]C(=O)[C@@H]([4*])C', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)CC', '[5*]N1CCC[NH+]([5*])CC1', ['1', '5']], ['[4*]CC=C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N1CCC[NH+]([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
COc1nc(C)ccc1-c1noc(-c2ccc(F)cc2)n1 | {
"ESOL (logS)": -5.5491972,
"LogP": 3.2547200000000016,
"Molecular Weight": 285.27799999999996,
"QED": 0.7388504053099263
} | C15H12FN3O2 | ['[3*]OC', '[14*]c1nc(C)ccc1[16*]', '[14*]c1noc([14*])n1', '[16*]c1ccc(F)cc1'] | [['[3*]OC', '[14*]c1nc(C)ccc1[16*]', ['3', '14']], ['[14*]c1noc([14*])n1', '[14*]c1nc(C)ccc1[16*]', ['14', '16']], ['[14*]c1noc([14*])n1', '[16*]c1ccc(F)cc1', ['14', '16']]] |
COc1cccc(C(=O)N2CCCN(c3ccc(C)nn3)CC2)c1F | {
"ESOL (logS)": -5.3049066,
"LogP": 2.28522,
"Molecular Weight": 344.39000000000004,
"QED": 0.8549666255991141
} | C18H21FN4O2 | ['[3*]OC', '[16*]c1cccc([16*])c1F', '[1*]C([6*])=O', '[5*]N1CCCN([5*])CC1', '[14*]c1ccc(C)nn1'] | [['[1*]C([6*])=O', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1F', ['3', '16']], ['[5*]N1CCCN([5*])CC1', '[14*]c1ccc(C)nn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1F', ['6', '16']]] |
COc1cc2c(cc1OC)CN(S(=O)(=O)c1cccc(-n3cc(COc4cc(=O)oc5ccccc45)nn3)c1)CC2 | {
"ESOL (logS)": -11.004260000000002,
"LogP": 3.7169000000000025,
"Molecular Weight": 574.615,
"QED": 0.25497075450099665
} | C29H26N4O7S | ['[3*]OC', '[5*]N1CCc2cc([16*])c([16*])cc2C1', '[3*]OC', '[12*]S(=O)(=O)c1cccc([16*])c1', '[9*]n1cc([14*])nn1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1cc(=O)oc2ccccc12'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[5*]N1CCc2cc([16*])c([16*])cc2C1', ['3', '16']], ['[3*]OC', '[5*]N1CCc2cc([16*])c([16*])cc2C1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc(=O)oc2ccccc12', ['3', '16']], ['[5*]N1CCc2cc([16*])c([16*])cc2C1', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[4*]C[8*]', '[9*... |
Cc1ccc(O)c(S(=O)(=O)Nc2ccc(-n3cncn3)cc2)c1 | {
"ESOL (logS)": -5.6320234,
"LogP": 2.0821199999999997,
"Molecular Weight": 330.369,
"QED": 0.7631821040917982
} | C15H14N4O3S | ['[12*]S(=O)(=O)c1cc(C)ccc1O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[9*]n1cncn1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(C)ccc1O', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[9*]n1cncn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CC(C)CC(CNC(=O)CC1C=CCC1)N1CCOCC1 | {
"ESOL (logS)": -7.971175799999999,
"LogP": 2.2058,
"Molecular Weight": 294.439,
"QED": 0.7320113881588092
} | C17H30N2O2 | ['[4*]CC([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[15*]C1C=CCC1', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC([4*])CC(C)C', '[5*]N1CCOCC1', ['4', '5']], ['[4*]CC([4*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[15*]C1C=CCC1', ['8', '15']]] |
CC(=O)N1C(=O)/C(=C2/C(=O)N(C(C)=O)c3ccccc32)c2ccccc21 | {
"ESOL (logS)": -3.224988400000001,
"LogP": 2.3836000000000004,
"Molecular Weight": 346.3420000000001,
"QED": 0.6866025605676246
} | C20H14N2O4 | ['[7*]=C1C(=O)N(C(C)=O)c2ccccc21', '[7*]=C1C(=O)N(C(C)=O)c2ccccc21'] | [['[7*]=C1C(=O)N(C(C)=O)c2ccccc21', '[7*]=C1C(=O)N(C(C)=O)c2ccccc21', ['7', '7']]] |
Cc1ccc(NC(=O)c2cccc(Cn3cncn3)c2)cc1 | {
"ESOL (logS)": -6.101406000000001,
"LogP": 2.8871200000000012,
"Molecular Weight": 292.34200000000004,
"QED": 0.8040419275913779
} | C17H16N4O | ['[16*]c1ccc(C)cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[8*]C[8*]', '[9*]n1cncn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]C[8*]', '[9*]n1cncn1', ['8', '9']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
COc1c(F)cc(NC(=O)c2[nH]nc(C)c2Br)cc1F | {
"ESOL (logS)": -5.7784358000000005,
"LogP": 3.0197200000000004,
"Molecular Weight": 346.131,
"QED": 0.8979105643837589
} | C12H10BrF2N3O2 | ['[3*]OC', '[16*]c1cc(F)c([16*])c(F)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1[nH]nc(C)c1Br'] | [['[1*]C([6*])=O', '[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([6*])=O', '[14*]c1[nH]nc(C)c1Br', ['6', '14']]] |
O=[N+]([O-])c1ccccc1OC(CCn1ccnc1)COc1ccccc1 | {
"ESOL (logS)": -10.630983600000002,
"LogP": 3.708000000000002,
"Molecular Weight": 353.3780000000001,
"QED": 0.43270607685206636
} | C19H19N3O4 | ['[16*]c1ccccc1[N+](=O)[O-]', '[3*]O[3*]', '[4*]CC([4*])CC[8*]', '[9*]n1ccnc1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC([4*])CC[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC([4*])CC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[N+](=O)[O-]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CC([4*])CC[8*]', '[9*]n1ccnc1', ['8', '9']]] |
Cc1ccc(N2CC3COCC3(CNC(=O)c3ccco3)C2)nn1 | {
"ESOL (logS)": -5.168223000000001,
"LogP": 1.26082,
"Molecular Weight": 328.37200000000007,
"QED": 0.9100168120883921
} | C17H20N4O3 | ['[14*]c1ccc(C)nn1', '[5*]N1CC2COCC2([15*])C1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CC2COCC2([15*])C1', '[14*]c1ccc(C)nn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[4*]C[8*]', '[5*]N1CC2COCC2([15*])C1', ['8', '15']]] |
Cc1cc(N2CCC(O)(c3ccccc3C)C2)n2nc(C)c(C)c2n1 | {
"ESOL (logS)": -4.9382762000000024,
"LogP": 3.060880000000002,
"Molecular Weight": 336.43900000000014,
"QED": 0.781354383289855
} | C20H24N4O | ['[14*]c1cc(C)nc2c(C)c(C)nn12', '[5*]N1CCC([15*])(O)C1', '[16*]c1ccccc1C'] | [['[5*]N1CCC([15*])(O)C1', '[14*]c1cc(C)nc2c(C)c(C)nn12', ['5', '14']], ['[5*]N1CCC([15*])(O)C1', '[16*]c1ccccc1C', ['15', '16']]] |
O=C1N=C([N-]c2ccc(Cl)cc2)S/C1=C\c1cccc([N+](=O)[O-])c1 | {
"ESOL (logS)": -7.122530200000002,
"LogP": 4.923900000000002,
"Molecular Weight": 358.78600000000006,
"QED": 0.44213730901631343
} | C16H9ClN3O3S- | ['[5*][N-]C1=NC(=O)C(=[7*])S1', '[16*]c1ccc(Cl)cc1', '[7*]=Cc1cccc([N+](=O)[O-])c1'] | [['[5*][N-]C1=NC(=O)C(=[7*])S1', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[5*][N-]C1=NC(=O)C(=[7*])S1', '[7*]=Cc1cccc([N+](=O)[O-])c1', ['7', '7']]] |
COc1ccc(-c2cnccn2)c2cc(C(=O)Nc3ccc(Cn4ccnc4)cc3)oc12 | {
"ESOL (logS)": -9.158942600000003,
"LogP": 4.395500000000003,
"Molecular Weight": 425.44800000000015,
"QED": 0.4333928451436157
} | C24H19N5O3 | ['[3*]OC', '[14*]c1cc2c([16*])ccc([16*])c2o1', '[14*]c1cnccn1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[9*]n1ccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cc2c([16*])ccc([16*])c2o1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc2c([16*])ccc([16*])c2o1', ['6', '14']], ['[8*]C[8*]', '[9*]n1ccnc1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ... |
Cc1nn(-c2ccccc2)c2c1C(c1ccc(Cl)cc1)n1c(s/c(=C\c3ccc(C#N)cc3)c1=O)=N2 | {
"ESOL (logS)": -7.683563200000004,
"LogP": 4.660200000000004,
"Molecular Weight": 508.0060000000002,
"QED": 0.34938496352541265
} | C28H18ClN5OS | ['[9*]n1nc(C)c2c1N=c1s/c(=C\\c3ccc(C#N)cc3)c(=O)n1C2c1ccc(Cl)cc1', '[16*]c1ccccc1'] | [['[9*]n1nc(C)c2c1N=c1s/c(=C\\c3ccc(C#N)cc3)c(=O)n1C2c1ccc(Cl)cc1', '[16*]c1ccccc1', ['9', '16']]] |
c1ccc(Nc2ccc(OCCOC3CCCCO3)cc2)cc1 | {
"ESOL (logS)": -9.374947400000002,
"LogP": 4.352200000000003,
"Molecular Weight": 313.39699999999993,
"QED": 0.77135858544748
} | C19H23NO3 | ['[16*]c1ccccc1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[13*]C1CCCCO1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[13*]C1CCCCO1', ['3', '13']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
COC(=O)c1cc(O)cc(OC)c1C(=O)c1c(O)cc(C)cc1O | {
"ESOL (logS)": -5.5472622000000005,
"LogP": 2.1380200000000005,
"Molecular Weight": 332.30800000000005,
"QED": 0.580397329237437
} | C17H16O7 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1cc(O)cc([16*])c1[16*]', '[3*]OC', '[6*]C([6*])=O', '[16*]c1c(O)cc(C)cc1O'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]OC', '[16*]c1cc(O)cc([16*])c1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cc(O)cc([16*])c1[16*]', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1cc(O)cc([16*])c1[16*]', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1c(O)cc(C)cc1O', ['6', '16']]] |
Cc1cccc(C2(C(=O)NCc3ccnc(C)n3)CCCC2)c1 | {
"ESOL (logS)": -6.483993800000002,
"LogP": 3.2216400000000016,
"Molecular Weight": 309.4130000000001,
"QED": 0.9431765332142162
} | C19H23N3O | ['[16*]c1cccc(C)c1', '[15*]C1([15*])CCCC1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccnc(C)n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1([15*])CCCC1', ['6', '15']], ['[4*]C[8*]', '[14*]c1ccnc(C)n1', ['8', '14']], ['[15*]C1([15*])CCCC1', '[16*]c1cccc(C)c1', ['15', '16']]] |
N[C@H]1CC[C@H](NC(=O)c2ccc(O)c3[nH]c(-c4cccs4)nc23)CC1 | {
"ESOL (logS)": -5.563917200000001,
"LogP": 2.9967000000000006,
"Molecular Weight": 356.45100000000014,
"QED": 0.5789223938751467
} | C18H20N4O2S | ['[15*][C@H]1CC[C@H](N)CC1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nc2c([16*])ccc(O)c2[nH]1', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*][C@H]1CC[C@H](N)CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1nc2c([16*])ccc(O)c2[nH]1', ['6', '16']], ['[14*]c1nc2c([16*])ccc(O)c2[nH]1', '[14*]c1cccs1', ['14', '14']]] |
COc1c(Cl)cc(Cl)cc1S(=O)O | {
"ESOL (logS)": -4.2438270000000005,
"LogP": 2.5826000000000002,
"Molecular Weight": 241.095,
"QED": 0.8091544062170392
} | C7H6Cl2O3S | ['[3*]OC', '[16*]c1c(Cl)cc(Cl)cc1S(=O)O'] | [['[3*]OC', '[16*]c1c(Cl)cc(Cl)cc1S(=O)O', ['3', '16']]] |
Fc1ccc(CNc2nnc3n2CCCCC3)cc1 | {
"ESOL (logS)": -5.0800502,
"LogP": 2.755700000000001,
"Molecular Weight": 260.3159999999999,
"QED": 0.9223821241693033
} | C14H17FN4 | ['[16*]c1ccc(F)cc1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1nnc2n1CCCCC2'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nnc2n1CCCCC2', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
O=C1N(Cc2ccc(C(F)(F)F)cc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc(C(F)(F)F)cc1 | {
"ESOL (logS)": -13.891400000000006,
"LogP": 7.106400000000007,
"Molecular Weight": 642.6400000000003,
"QED": 0.2016526429404892
} | C35H32F6N2O3 | ['[10*]N1C(=O)N([10*])[C@H]([13*])[C@H](O)[C@@H](O)[C@H]1[13*]', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F', '[8*]C[8*]', '[16*]c1ccccc1', '[8*]C[8*]', '[16*]c1ccccc1', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[8*]C[8*]', '[10*]N1C(=O)N([10*])[C@H]([13*])[C@H](O)[C@@H](O)[C@H]1[13*]', ['8', '10']], ['[8*]C[8*]', '[10*]N1C(=O)N([10*])[C@H]([13*])[C@H](O)[C@@H](O)[C@H]1[13*]', ['8', '10']], ['[8*]C[8*]', '[10*]N1C(=O)N([10*])[C@H]([13*])[C@H](O)[C@@H](O)[C@H]1[13*]', ['8', '13']], ['[8*]C[8*]', '[10*]N1C(=O)N([10*])[C@H]([1... |
CCC(O)(c1cccc(OCC#Cc2ccccc2)c1)c1nccs1 | {
"ESOL (logS)": -8.034906000000001,
"LogP": 4.219500000000003,
"Molecular Weight": 349.455,
"QED": 0.7014355917155034
} | C21H19NO2S | ['[8*]C([8*])(O)CC', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]CC#Cc1ccccc1', '[14*]c1nccs1'] | [['[3*]O[3*]', '[4*]CC#Cc1ccccc1', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[8*]C([8*])(O)CC', '[14*]c1nccs1', ['8', '14']], ['[8*]C([8*])(O)CC', '[16*]c1cccc([16*])c1', ['8', '16']]] |
Cc1[nH]cc2c1C(c1ccccc1F)=NCC(=O)N2 | {
"ESOL (logS)": -3.3296452,
"LogP": 2.2517199999999997,
"Molecular Weight": 257.268,
"QED": 0.808455563566455
} | C14H12FN3O | ['Cc1[nH]cc2c1C(c1ccccc1F)=NCC(=O)N2'] | [] |
COc1ncc(-c2c(C#N)c(N)nc3c2COc2ccccc2-3)cn1 | {
"ESOL (logS)": -4.4593793999999995,
"LogP": 2.56048,
"Molecular Weight": 331.335,
"QED": 0.768593011576748
} | C18H13N5O2 | ['[3*]OC', '[14*]c1ncc([16*])cn1', '[16*]c1c(C#N)c(N)nc2c1COc1ccccc1-2'] | [['[3*]OC', '[14*]c1ncc([16*])cn1', ['3', '14']], ['[14*]c1ncc([16*])cn1', '[16*]c1c(C#N)c(N)nc2c1COc1ccccc1-2', ['16', '16']]] |
Cc1cccn2c(CC(=O)N3CCOCC(CO)C3)cnc12 | {
"ESOL (logS)": -3.955932,
"LogP": 0.6525199999999995,
"Molecular Weight": 303.362,
"QED": 0.9040352054502607
} | C16H21N3O3 | ['[14*]c1cnc2c(C)cccn12', '[1*]C(=O)C[8*]', '[5*]N1CCOCC([15*])C1', '[8*]CO'] | [['[1*]C(=O)C[8*]', '[5*]N1CCOCC([15*])C1', ['1', '5']], ['[1*]C(=O)C[8*]', '[14*]c1cnc2c(C)cccn12', ['8', '14']], ['[8*]CO', '[5*]N1CCOCC([15*])C1', ['8', '15']]] |
COc1cnc(C2(O)CCN(C(=O)c3ccncc3)CC2)c(OC)n1 | {
"ESOL (logS)": -5.0450382000000005,
"LogP": 1.0126,
"Molecular Weight": 344.37100000000015,
"QED": 0.8837921284536039
} | C17H20N4O4 | ['[3*]OC', '[14*]c1cnc([14*])c([14*])n1', '[5*]N1CCC([15*])(O)CC1', '[1*]C([6*])=O', '[16*]c1ccncc1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])(O)CC1', ['1', '5']], ['[3*]OC', '[14*]c1cnc([14*])c([14*])n1', ['3', '14']], ['[3*]OC', '[14*]c1cnc([14*])c([14*])n1', ['3', '14']], ['[1*]C([6*])=O', '[16*]c1ccncc1', ['6', '16']], ['[14*]c1cnc([14*])c([14*])n1', '[5*]N1CCC([15*])(O)CC1', ['14', '15']]] |
Cc1csc(N2CCN(CC(=O)Nc3ccnn3C(C)C)CC2)n1 | {
"ESOL (logS)": -6.426011800000001,
"LogP": 1.9896199999999997,
"Molecular Weight": 348.47600000000017,
"QED": 0.8950390045184975
} | C16H24N6OS | ['[14*]c1nc(C)cs1', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[9*]n1nccc1[14*]', '[8*]C(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1nc(C)cs1', ['5', '14']], ['[5*]N[5*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[8*]C(C)C', '[9*]n1nccc1[14*]', ['8', '9']]] |
Cc1cnc(C(=O)N2CCCC(n3cncn3)C2)cn1 | {
"ESOL (logS)": -3.150241,
"LogP": 0.85382,
"Molecular Weight": 272.312,
"QED": 0.809805603391617
} | C13H16N6O | ['[14*]c1cnc(C)cn1', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[9*]n1cncn1'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cnc(C)cn1', ['6', '14']], ['[9*]n1cncn1', '[5*]N1CCCC([15*])C1', ['9', '15']]] |
CCN(CC(=O)NCc1cccs1)C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C | {
"ESOL (logS)": -9.353931000000003,
"LogP": 1.8559199999999993,
"Molecular Weight": 465.5970000000003,
"QED": 0.6420187431576037
} | C21H27N3O5S2 | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cccs1', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc(C)c([16*])c1', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[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[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCOCC1', '[12*]S(=O)(=O)c1ccc(C)c([16*])c1', ['5', '12']], ['[1*]C([6*])=O', '[12*... |
CNC(=O)Nc1cc(NC(=O)NC)cc(C(F)(F)F)c1 | {
"ESOL (logS)": -4.114558999999999,
"LogP": 2.2079999999999993,
"Molecular Weight": 290.245,
"QED": 0.673219536009764
} | C11H13F3N4O2 | ['[5*]NC', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]NC', '[8*]C(F)(F)F'] | [['[1*]C([1*])=O', '[5*]NC', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]NC', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1cc([16... |
COc1cccc(C(=O)/N=C(\Nc2cccc(C)c2)N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)c1 | {
"ESOL (logS)": -9.038000400000003,
"LogP": 3.205020000000001,
"Molecular Weight": 505.6190000000005,
"QED": 0.4617259194263895
} | C28H35N5O4 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]NC(=NC([6*])=O)N[5*]', '[16*]c1cccc(C)c1', '[10*]N1CCCC[C@H]([15*])C1=O', '[1*]C(=O)C[8*]', '[5*]N1CCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCC1', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]NC(=NC([6*])=O)N[5*]', '[16*]c1cccc(C)c1', ['5', '16']], ['[5*]NC(=NC([6*])=O)N[5*]', '[10*]N1CCCC[C@H]([15*])C1=O', ['5', '15']], ['[5*]NC(=NC([6*])=O)N[5*]', '[16*]c1cccc([16*])c1', ['6', '16']], ['[1*]C(=O)C[8*]', ... |
c1cc(CN2CCc3c(nnn3CC3CC3)C2COCC2CC2)co1 | {
"ESOL (logS)": -9.255619600000001,
"LogP": 2.807100000000001,
"Molecular Weight": 342.4430000000001,
"QED": 0.7382508756668904
} | C19H26N4O2 | ['[16*]c1ccoc1', '[4*]C[8*]', '[4*]CC1c2nnn([9*])c2CCN1[5*]', '[8*]C[8*]', '[15*]C1CC1', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1'] | [['[3*]O[3*]', '[4*]CC1c2nnn([9*])c2CCN1[5*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[4*]CC1c2nnn([9*])c2CCN1[5*]', ['4', '5']], ['[8*]C[8*]', '[4*]CC1c2nnn([9*])c2CCN1[5*]', ['8', '9']], ['[8*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[4*]C[8*]', '[16... |
Cc1cccc(CNc2nnc(C)c(C)c2C#N)c1 | {
"ESOL (logS)": -5.1123434,
"LogP": 2.8856400000000013,
"Molecular Weight": 252.321,
"QED": 0.911981009028395
} | C15H16N4 | ['[16*]c1cccc(C)c1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1nnc(C)c(C)c1C#N'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nnc(C)c(C)c1C#N', ['5', '14']], ['[4*]C[8*]', '[16*]c1cccc(C)c1', ['8', '16']]] |
CSCC(C)N1CCC(n2nccc2NC(=O)CCOc2ccccc2)CC1 | {
"ESOL (logS)": -10.851729800000003,
"LogP": 3.6791000000000027,
"Molecular Weight": 402.56400000000025,
"QED": 0.6933378275902208
} | C21H30N4O2S | ['[11*]SC', '[4*]CC([4*])C', '[5*]N1CCC([15*])CC1', '[9*]n1nccc1[14*]', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CC([4*])C', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]CC([4*])C', '[11*]SC', ['4', '11']], ['[5*]N[5*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[9*]n1nccc1[14*]', '[5*]N1CCC([15*]... |
Cc1nc(C[NH+]2CCCN(C(=O)CC[C@@H]3CCCO3)CC2)cs1 | {
"ESOL (logS)": -5.956271,
"LogP": 1.0279200000000002,
"Molecular Weight": 338.497,
"QED": 0.8722085350213309
} | C17H28N3O2S+ | ['[14*]c1csc(C)n1', '[4*]C[8*]', '[5*]N1CCC[NH+]([5*])CC1', '[1*]C(=O)CC[8*]', '[13*][C@@H]1CCCO1'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCC[NH+]([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCC[NH+]([5*])CC1', ['4', '5']], ['[1*]C(=O)CC[8*]', '[13*][C@@H]1CCCO1', ['8', '13']], ['[4*]C[8*]', '[14*]c1csc(C)n1', ['8', '14']]] |
CC(=O)Nc1nonc1-c1nnc(SCC(=O)Nc2ccc(F)cc2F)n1-c1ccccc1 | {
"ESOL (logS)": -9.286344800000002,
"LogP": 3.284700000000001,
"Molecular Weight": 471.44900000000007,
"QED": 0.393215442582043
} | C20H15F2N7O3S | ['[1*]C(C)=O', '[5*]N[5*]', '[14*]c1nonc1[14*]', '[9*]n1c([14*])nnc1[14*]', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(F)cc1F', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nonc1[14*]', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1F', ['5', '16']], ['[9*]n1c([14*])nnc1[14*]', '[16*]c1ccccc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1c([14... |
O=C(Nc1c2c(nn1-c1ccccc1)CCC2)c1ccccc1 | {
"ESOL (logS)": -5.953242000000001,
"LogP": 3.6133000000000024,
"Molecular Weight": 303.365,
"QED": 0.8031373814947118
} | C19H17N3O | ['[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1nc2c(c1[14*])CCC2', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nc2c(c1[14*])CCC2', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[9*]n1nc2c(c1[14*])CCC2', '[16*]c1ccccc1', ['9', '16']]] |
COc1cccc(OCCn2cc(/C=C3/C(=N)N4N=C(C(C)C)SC4=NC3=O)c3ccccc32)c1 | {
"ESOL (logS)": -10.667591100000003,
"LogP": 5.004070000000004,
"Molecular Weight": 487.5850000000002,
"QED": 0.47345032416577104
} | C26H25N5O3S | ['[3*]OC', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]CC[8*]', '[7*]=Cc1cn([9*])c2ccccc12', '[7*]=C1C(=N)N2N=C(C(C)C)SC2=NC1=O'] | [['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[7*]=Cc1cn([9*])c2ccccc12', '[7*]=C1C(=N)N2N=C(C(C)C)SC2=NC1=O', ['7', '7']], ['[4*]CC[8*]', '[7*]=Cc1cn([9*])c2ccccc12', ['8', '9']]] |
Nc1nc2nc(C(=O)NCCNC(=S)Cc3ccccc3)cnc2c(=O)[nH]1 | {
"ESOL (logS)": -6.0477334,
"LogP": 0.18480000000000013,
"Molecular Weight": 383.43700000000007,
"QED": 0.34932772415218666
} | C17H17N7O2S | ['[14*]c1cnc2c(=O)[nH]c(N)nc2n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]NC(=S)C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]NC(=S)C[8*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cnc2c(=O)[nH]c(N)nc2n1', ['6', '14']], ['[5*]NC(=S)C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cc(C)n(-c2nc(SCC(=O)c3ccccc3)c(C#N)c3c2CCCC3)n1 | {
"ESOL (logS)": -8.543703200000003,
"LogP": 4.609620000000004,
"Molecular Weight": 402.52300000000025,
"QED": 0.4602887741044389
} | C23H22N4OS | ['[9*]n1nc(C)cc1C', '[14*]c1nc([14*])c2c(c1C#N)CCCC2', '[11*]S[11*]', '[4*]CC([6*])=O', '[16*]c1ccccc1'] | [['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[9*]n1nc(C)cc1C', '[14*]c1nc([14*])c2c(c1C#N)CCCC2', ['9', '14']], ['[11*]S[11*]', '[14*]c1nc([14*])c2c(c1C#N)CCCC2', ['11', '14']]] |
COc1ccc(CN(C(=O)NCc2ccccc2)[C@@H](CC(N)=O)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OC)cc1 | {
"ESOL (logS)": -11.431976200000005,
"LogP": 2.5424000000000007,
"Molecular Weight": 513.5910000000003,
"QED": 0.5007494829686928
} | C27H35N3O7 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[4*][C@H]([8*])CC(N)=O', '[13*][C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1[15*]', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[13*][C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1[15*]', ['3', '15']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*][C@H]([8*... |
COc1ccc(OC)c(Nc2nc(CC(=O)NC3CC3)cs2)c1 | {
"ESOL (logS)": -8.2759106,
"LogP": 2.7250000000000005,
"Molecular Weight": 333.41300000000007,
"QED": 0.8149830795575936
} | C16H19N3O3S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C(=O... |
COc1ccc(C(=O)c2cc(OC)c(O)c(OC)c2)cc1OC | {
"ESOL (logS)": -7.465903,
"LogP": 2.6576000000000004,
"Molecular Weight": 318.32500000000005,
"QED": 0.8254713180354826
} | C17H18O6 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[6*]C([6*])=O', '[16*]c1cc([16*])c(O)c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(O)c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(O)c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[6*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1... |
COc1ccc(N)c2c(C(=O)Nc3ccc(F)cc3)nccc12 | {
"ESOL (logS)": -5.6208692000000005,
"LogP": 3.2170000000000014,
"Molecular Weight": 311.31600000000003,
"QED": 0.7281113273252625
} | C17H14FN3O2 | ['[3*]OC', '[14*]c1nccc2c([16*])ccc(N)c12', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1nccc2c([16*])ccc(N)c12', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nccc2c([16*])ccc(N)c12', ['6', '14']]] |
Cc1cc2c(cc1C)[n+]([O-])c(C(=O)C/C(=N/NC(=S)NN)C(=O)Nc1cccc(C(F)(F)F)c1)c[n+]2[O-] | {
"ESOL (logS)": -7.9120998,
"LogP": 1.64754,
"Molecular Weight": 535.508,
"QED": 0.0704394914566768
} | C22H20F3N7O4S | ['[14*]c1c[n+]([O-])c2cc(C)c(C)cc2[n+]1[O-]', '[1*]C(=O)/C(CC([6*])=O)=N\\NC(=S)NN', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C(=O)/C(CC([6*])=O)=N\\NC(=S)NN', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C(=O)/C(CC([6*])=O)=N\\NC(=S)NN', '[14*]c1c[n+]([O-])c2cc(C)c(C)cc2[n+]1[O-]', ['6', '14']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']]] |
Cc1[nH]ncc1CCCNC(=O)N1CCC2(CC1)OCCO2 | {
"ESOL (logS)": -5.071477,
"LogP": 1.19922,
"Molecular Weight": 308.38200000000006,
"QED": 0.8192232192608088
} | C15H24N4O3 | ['[16*]c1cn[nH]c1C', '[4*]CCC[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC2(CC1)OCCO2'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC2(CC1)OCCO2', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[8*]', '[16*]c1cn[nH]c1C', ['8', '16']]] |
Cc1ccccc1NC(=O)c1cnn2c1OCCC2 | {
"ESOL (logS)": -3.9877982,
"LogP": 2.2263200000000003,
"Molecular Weight": 257.29299999999995,
"QED": 0.897134547761789
} | C14H15N3O2 | ['[16*]c1ccccc1C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cnn2c1OCCC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cnn2c1OCCC2', ['6', '16']]] |
COc1cc(CN2C(=O)[C@@H]3CS[C@]4(C(=O)N(C(=O)c5ccc(C)cc5)c5ccc(C)cc54)N3C2=O)cc(OC)c1OC | {
"ESOL (logS)": -10.072224000000002,
"LogP": 4.248840000000003,
"Molecular Weight": 587.6540000000002,
"QED": 0.31150412590782983
} | C31H29N3O7S | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[8*]C[8*]', '[6*]C(=O)N1C(=O)[C@]2(SC[C@H]3C(=O)N([10*])C(=O)N32)c2cc(C)ccc21', '[16*]c1ccc(C)cc1', '[3*]OC', '[3*]OC'] | [['[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']], ['[6*]C(=O)N1C(=O)[C@]2(SC[C@H]3C(=O)N([10*])C(=O)N32)c2cc(C)ccc21', '[16*]c1ccc(C)cc1', ['6', '16']], ['[8*]C[8*]', '[6*]C(=O)N1C... |
CCOC(=O)c1ccc(NS(C)(=O)=O)cc1 | {
"ESOL (logS)": -4.7562848,
"LogP": 1.2348000000000001,
"Molecular Weight": 243.284,
"QED": 0.8072938797082657
} | C10H13NO4S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
O=C(c1cccc(Cl)c1)N1CCC2(O)CCCCC2C1 | {
"ESOL (logS)": -4.161058800000001,
"LogP": 3.1072000000000015,
"Molecular Weight": 293.79400000000004,
"QED": 0.864161692446384
} | C16H20ClNO2 | ['[1*]C([6*])=O', '[16*]c1cccc(Cl)c1', '[5*]N1CCC2(O)CCCCC2C1'] | [['[1*]C([6*])=O', '[5*]N1CCC2(O)CCCCC2C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(Cl)c1', ['6', '16']]] |
CC(C)NC(=O)CCC(=O)c1ccc(F)c(F)c1 | {
"ESOL (logS)": -6.469585800000001,
"LogP": 2.4523,
"Molecular Weight": 255.26399999999998,
"QED": 0.8213565076685636
} | C13H15F2NO2 | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C(=O)CCC([6*])=O', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C(=O)CCC([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CCC([6*])=O', '[16*]c1ccc(F)c(F)c1', ['6', '16']]] |
CC1CN(C)CCN1C(=O)c1ccc(-n2ccnc2)nn1 | {
"ESOL (logS)": -2.9754937999999997,
"LogP": 0.4383999999999997,
"Molecular Weight": 286.339,
"QED": 0.8010826255251863
} | C14H18N6O | ['[5*]N1CCN(C)CC1C', '[1*]C([6*])=O', '[14*]c1ccc([14*])nn1', '[9*]n1ccnc1'] | [['[1*]C([6*])=O', '[5*]N1CCN(C)CC1C', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])nn1', ['6', '14']], ['[9*]n1ccnc1', '[14*]c1ccc([14*])nn1', ['9', '14']]] |
C[C@H](NP(=O)(OC[C@H]1C=C[C@@H](n2cnc3c(N)ncnc32)C1)Oc1ccccc1)C(=O)OCC(C)(C)C | {
"ESOL (logS)": -12.431994000000005,
"LogP": 4.296800000000004,
"Molecular Weight": 528.5500000000003,
"QED": 0.22203474674884568
} | C25H33N6O5P | ['[1*]C(=O)[C@H](C)NP(=O)(O[3*])O[3*]', '[4*]C[8*]', '[15*][C@@H]1C=C[C@H]([15*])C1', '[9*]n1cnc2c(N)ncnc21', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]CC(C)(C)C'] | [['[1*]C(=O)[C@H](C)NP(=O)(O[3*])O[3*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@H](C)NP(=O)(O[3*])O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC(C)(C)C', ['3', '4']], ['[1*]C(=O)[C@H](C)NP(=O)(O[3*])O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C[8*]', '[15*][C@@H]1C=C[C@H]([15*])C1', ['8', '15']], ['[9*]n1cnc... |
COc1cc(Nc2nccnc2NS(=O)(=O)c2cccc(C(=O)O)c2)cc(OC)c1 | {
"ESOL (logS)": -9.426672400000001,
"LogP": 2.7364000000000006,
"Molecular Weight": 430.4420000000002,
"QED": 0.4918879705415298
} | C19H18N4O6S | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[5*]N[5*]', '[14*]c1nccnc1[14*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', '[6*]C(=O)O', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[5*]N[5*]', '[14*]c1nccnc1[14*]', ['5', '14']], ['[5*]N[5*]', '[14*]c1nccnc1[14*]', ['5', '14']], ['[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', [... |
Cc1ccc(-c2csc3ncn(Cc4noc(C)n4)c(=O)c23)cc1 | {
"ESOL (logS)": -5.695108600000001,
"LogP": 3.173140000000001,
"Molecular Weight": 338.39200000000005,
"QED": 0.5734693129584971
} | C17H14N4O2S | ['[16*]c1ccc(C)cc1', '[9*]n1cnc2scc([16*])c2c1=O', '[8*]C[8*]', '[14*]c1noc(C)n1'] | [['[8*]C[8*]', '[9*]n1cnc2scc([16*])c2c1=O', ['8', '9']], ['[8*]C[8*]', '[14*]c1noc(C)n1', ['8', '14']], ['[16*]c1ccc(C)cc1', '[9*]n1cnc2scc([16*])c2c1=O', ['16', '16']]] |
Cc1nc(CNC(=O)CC2CCOc3ccccc32)c(C)s1 | {
"ESOL (logS)": -6.531341400000001,
"LogP": 3.3325400000000025,
"Molecular Weight": 316.42600000000004,
"QED": 0.9410450951470841
} | C17H20N2O2S | ['[14*]c1nc(C)sc1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)CC1CCOc2ccccc21'] | [['[1*]C(=O)CC1CCOc2ccccc21', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1nc(C)sc1C', ['8', '14']]] |
CC(=O)N1CCC(OCC2CC2)C1Cc1ccccc1 | {
"ESOL (logS)": -6.769344200000001,
"LogP": 2.645100000000001,
"Molecular Weight": 273.376,
"QED": 0.8251530707657754
} | C17H23NO2 | ['[1*]C(C)=O', '[5*]N1CCC([15*])C1[13*]', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N1CCC([15*])C1[13*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCC([15*])C1[13*]', ['3', '15']], ['[8*]C[8*]', '[5*]N1CCC([15*])C1[13*]', ['8', '13']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)nc1)C(=O)O | {
"ESOL (logS)": -10.493409800000002,
"LogP": 3.3086200000000012,
"Molecular Weight": 382.4160000000001,
"QED": 0.606527839725487
} | C21H22N2O5 | ['[3*]OC', '[4*]C(C[8*])C(=O)O', '[14*]c1ccc([16*])cn1', '[3*]O[3*]', '[4*]CC[8*]', '[14*]c1nc([14*])c(C)o1', '[16*]c1ccccc1'] | [['[3*]OC', '[4*]C(C[8*])C(=O)O', ['3', '4']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[4*]CC[8*]', '[14*]c1nc([14*])c(C)o1', ['8', '14']], ['[4*]C(C[8*])C(=O)O', '[14*]c1ccc([16*])cn1', ['8', '16']], ['[14*]c1nc([14*])c(C)o1', '[16*]c1ccccc1', ['14', '16']]] |
CC1(C)Oc2cc(CN3C4CC5CC3CC(C4)O5)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21 | {
"ESOL (logS)": -5.667352200000003,
"LogP": 3.7020000000000026,
"Molecular Weight": 399.5310000000002,
"QED": 0.7940033374120473
} | C24H33NO4 | ['[16*]c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@@H](O)C[C@@H]21', '[4*]C[8*]', '[5*]N1C2CC3CC1CC(C2)O3'] | [['[4*]C[8*]', '[5*]N1C2CC3CC1CC(C2)O3', ['4', '5']], ['[4*]C[8*]', '[16*]c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@@H](O)C[C@@H]21', ['8', '16']]] |
COc1ccccc1C(NC(=O)c1ccc(C)s1)c1ccccn1 | {
"ESOL (logS)": -7.815376000000001,
"LogP": 3.9795200000000026,
"Molecular Weight": 338.432,
"QED": 0.7654251335458562
} | C19H18N2O2S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C([8*])[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc(C)s1', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc(C)s1', ['6', '14']], ['[4*]C([8*])[8*]', '[14*]c1ccccn1', ['8', '14']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CC(=O)c1ccc(NC(=O)c2cnn(-c3ccc(F)cc3)n2)cc1 | {
"ESOL (logS)": -6.217372000000001,
"LogP": 2.861300000000001,
"Molecular Weight": 324.315,
"QED": 0.7487150536518649
} | C17H13FN4O2 | ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1ncc([14*])n1', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1ncc([14*])n1', ['6', '14']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[9*]n1ncc([14*])n1', '[16*]c1ccc(F)cc1', ['9', '16']]] |
O=C(/C=C/c1ccccc1C(F)(F)F)c1cccc(OCCCN2CCOCC2)c1 | {
"ESOL (logS)": -11.059184600000005,
"LogP": 4.702600000000005,
"Molecular Weight": 419.4430000000003,
"QED": 0.35319243637555414
} | C23H24F3NO3 | ['[6*]C(=O)C=[7*]', '[7*]=Cc1ccccc1[16*]', '[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N1CCOCC1'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[6*]C(=O)C=[7*]', '[16*]c1cccc([16*])c1', ['6', '16']], ['[6*]C(=O)C=[7*]', '[7*]=Cc1ccccc1[16*]', ['7', '7']], ['[8*]C(F)(F)F', '[7*]=Cc1ccccc1[16*]', ['8', '16']]] |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)[C@@H](C)O)C(C)C)C(C)C)C(=O)O | {
"ESOL (logS)": -25.400635399999995,
"LogP": -1.6833000000000065,
"Molecular Weight": 979.2119999999998,
"QED": 0.04099334943097902
} | C45H74N10O12S | ['[4*][C@H](C(=O)O)[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC[4*]', '[11*]SC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '... | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5... |
Cc1nn(-c2ccccc2)c(-n2ccnc2)c1C1C(C#N)=C(N)N(c2ccccc2)C2=C1C(=O)CC(C)(C)C2 | {
"ESOL (logS)": -8.746449200000004,
"LogP": 5.307300000000004,
"Molecular Weight": 515.6210000000003,
"QED": 0.3949968895806773
} | C31H29N7O | ['[9*]n1nc(C)c([16*])c1[14*]', '[16*]c1ccccc1', '[9*]n1ccnc1', '[5*]N1C(N)=C(C#N)C([15*])C2=C1CC(C)(C)CC2=O', '[16*]c1ccccc1'] | [['[5*]N1C(N)=C(C#N)C([15*])C2=C1CC(C)(C)CC2=O', '[16*]c1ccccc1', ['5', '16']], ['[9*]n1ccnc1', '[9*]n1nc(C)c([16*])c1[14*]', ['9', '14']], ['[9*]n1nc(C)c([16*])c1[14*]', '[16*]c1ccccc1', ['9', '16']], ['[5*]N1C(N)=C(C#N)C([15*])C2=C1CC(C)(C)CC2=O', '[9*]n1nc(C)c([16*])c1[14*]', ['15', '16']]] |
CC1CN(Cc2ccccc2NC(=O)Cc2ccc[nH]2)CC(C)O1 | {
"ESOL (logS)": -7.007266600000001,
"LogP": 2.8051000000000013,
"Molecular Weight": 327.42800000000005,
"QED": 0.8877078899991084
} | C19H25N3O2 | ['[5*]N1CC(C)OC(C)C1', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1ccc[nH]1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CC(C)OC(C)C1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C(=O)C[8*]', '[14*]c1ccc[nH]1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
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