smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cn1cnnc1SCC(=O)N1CCNC(=O)C1 | {
"ESOL (logS)": -2.4662066,
"LogP": -1.134399999999999,
"Molecular Weight": 255.30299999999994,
"QED": 0.6910031648927174
} | C9H13N5O2S | ['[14*]c1nncn1C', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N1CCNC(=O)C1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCNC(=O)C1', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nncn1C', ['11', '14']]] |
OB(O)c1cc2c(Cl)cc(Cl)cc2nc1O | {
"ESOL (logS)": -2.3007978,
"LogP": 0.9269999999999998,
"Molecular Weight": 257.86899999999997,
"QED": 0.6648452023620457
} | C9H6BCl2NO3 | ['OB(O)c1cc2c(Cl)cc(Cl)cc2nc1O'] | [] |
O=[N+]([O-])c1ccc(CSCc2ccccc2)cc1 | {
"ESOL (logS)": -7.487612000000002,
"LogP": 4.028200000000003,
"Molecular Weight": 259.33,
"QED": 0.6011518278707956
} | C14H13NO2S | ['[16*]c1ccc([N+](=O)[O-])cc1', '[4*]C[8*]', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccc([N+](=O)[O-])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCc1nc2n(n1)CCCC2NC(=O)NC1CCc2c(O)cccc21 | {
"ESOL (logS)": -5.140424000000001,
"LogP": 2.367700000000001,
"Molecular Weight": 341.4150000000001,
"QED": 0.799031700654207
} | C18H23N5O2 | ['[8*]CC', '[5*]NC1CCCn2nc([14*])nc21', '[1*]C([1*])=O', '[5*]NC1CCc2c(O)cccc21'] | [['[1*]C([1*])=O', '[5*]NC1CCCn2nc([14*])nc21', ['1', '5']], ['[1*]C([1*])=O', '[5*]NC1CCc2c(O)cccc21', ['1', '5']], ['[8*]CC', '[5*]NC1CCCn2nc([14*])nc21', ['8', '14']]] |
CCn1nc(C)c(Cl)c1C[C@H](O)[C@@H]1C[NH+]2CCN1CC2 | {
"ESOL (logS)": -3.8540008000000014,
"LogP": -0.6490799999999974,
"Molecular Weight": 299.8260000000001,
"QED": 0.7767509520680566
} | C14H24ClN4O+ | ['[8*]CC', '[9*]n1nc(C)c(Cl)c1[14*]', '[8*]C[C@@H]([8*])O', '[13*][C@@H]1C[NH+]2CCN1CC2'] | [['[8*]CC', '[9*]n1nc(C)c(Cl)c1[14*]', ['8', '9']], ['[8*]C[C@@H]([8*])O', '[13*][C@@H]1C[NH+]2CCN1CC2', ['8', '13']], ['[8*]C[C@@H]([8*])O', '[9*]n1nc(C)c(Cl)c1[14*]', ['8', '14']]] |
NC(=O)CC[C@H](NC(=O)c1ccc2c(c1)-c1ccccc1C(=O)C2=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)O | {
"ESOL (logS)": -16.155886400000004,
"LogP": -2.211099999999992,
"Molecular Weight": 790.7869999999998,
"QED": 0.07026468690624096
} | C37H42N8O12 | ['[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)-c1ccccc1C(=O)C2=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N1CCC[C@H]1[13*]', '[6*]C(=O)O'] | [['[1*]C([6*])=O', '[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*])CCC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]... |
CC(Sc1ccccn1)C(=O)N1CCOc2cc(F)ccc21 | {
"ESOL (logS)": -5.739859600000001,
"LogP": 3.126900000000002,
"Molecular Weight": 318.37299999999993,
"QED": 0.815582603689275
} | C16H15FN2O2S | ['[1*]C(=O)C([4*])C', '[11*]S[11*]', '[14*]c1ccccn1', '[5*]N1CCOc2cc(F)ccc21'] | [['[1*]C(=O)C([4*])C', '[5*]N1CCOc2cc(F)ccc21', ['1', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1ccccn1', ['11', '14']]] |
CN(C)c1ccc(/N=N/c2ccc(Cl)cc2)cc1 | {
"ESOL (logS)": -6.509870000000001,
"LogP": 4.821400000000003,
"Molecular Weight": 259.74,
"QED": 0.7263518288612854
} | C14H14ClN3 | ['[5*]N(C)C', '[16*]c1ccc(/N=N/c2ccc(Cl)cc2)cc1'] | [['[5*]N(C)C', '[16*]c1ccc(/N=N/c2ccc(Cl)cc2)cc1', ['5', '16']]] |
Cc1cccc(OCC(C)NC(=O)CCn2cccn2)c1 | {
"ESOL (logS)": -7.8358022,
"LogP": 2.1653200000000004,
"Molecular Weight": 287.363,
"QED": 0.8487853378938666
} | C16H21N3O2 | ['[16*]c1cccc(C)c1', '[3*]O[3*]', '[4*]CC([4*])C', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[9*]n1cccn1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(C)c1', ['3', '16']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[9*]n1cccn1', ['8', '9']]] |
Cc1cnc(N2CCC3(CC2)CC(C(=O)N2CCOCC2)CO3)nc1 | {
"ESOL (logS)": -3.7140438000000007,
"LogP": 1.0193200000000002,
"Molecular Weight": 346.4310000000001,
"QED": 0.7964388839387249
} | C18H26N4O3 | ['[14*]c1ncc(C)cn1', '[5*]N1CCC2(CC1)CC([15*])CO2', '[1*]C([6*])=O', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[5*]N1CCC2(CC1)CC([15*])CO2', '[14*]c1ncc(C)cn1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCC2(CC1)CC([15*])CO2', ['6', '15']]] |
COC(=O)c1ccccc1-c1cc(C)cc2c1OC(CNC(C)=O)C2 | {
"ESOL (logS)": -6.3938028000000005,
"LogP": 2.8882200000000005,
"Molecular Weight": 339.3910000000001,
"QED": 0.8701337573790756
} | C20H21NO4 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[13*]C1Cc2cc(C)cc([16*])c2O1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[13*]C1Cc2cc(C)cc([16*])c2O1', ['8', '13']], ['[16*]c1ccccc1[16*]', '[13*]C1Cc2cc(C)cc([16*])c2O1', ['16', '16']]] |
CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)cc3)c2cc1NC(=O)/C=C/CN(C)C | {
"ESOL (logS)": -13.885996200000005,
"LogP": 5.279080000000004,
"Molecular Weight": 522.6090000000002,
"QED": 0.25599983814677574
} | C30H30N6O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1cc2ncc(C#N)c([16*])c2cc1[16*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1ccccn1', '[5*]N[5*]', '[1*]C(=O)C=[7*]', '[4*]CC=[7*]', '[5*]N(C)C'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc2ncc(C#N)c([16*])c2cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC=[7*]', '[5*]N(C)C', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc2ncc(C#N)c... |
COc1cc(C(=O)N[C@H](C(=O)NCc2ccccc2)c2ccccc2)ccc1NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1 | {
"ESOL (logS)": -15.406583600000006,
"LogP": 7.420800000000005,
"Molecular Weight": 637.6580000000004,
"QED": 0.14854963306800598
} | C37H30F3N3O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C(=O)[C@@H]([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c... |
CC(C)NC(=O)N1C[C@H]2CN(S(=O)(=O)c3ccccc3)C[C@@H](C1)O2 | {
"ESOL (logS)": -4.4746818,
"LogP": 0.8782999999999994,
"Molecular Weight": 353.44400000000013,
"QED": 0.874843824119639
} | C16H23N3O4S | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1C[C@H]2CN([5*])C[C@@H](C1)O2', '[12*]S(=O)(=O)c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1C[C@H]2CN([5*])C[C@@H](C1)O2', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N1C[C@H]2CN([5*])C[C@@H](C1)O2', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']]] |
Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)NC3CCCC3)o2)cc1 | {
"ESOL (logS)": -7.401724800000003,
"LogP": 3.234320000000002,
"Molecular Weight": 347.4360000000002,
"QED": 0.9007177021828113
} | C18H21NO4S | ['[8*]CS(=O)(=O)c1ccc(C)cc1', '[14*]c1ccc([14*])o1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[8*]CS(=O)(=O)c1ccc(C)cc1', '[14*]c1ccc([14*])o1', ['8', '14']]] |
Cc1nnc(CN(C)C2CCN(CC(C#N)CCC#N)C2)n1C | {
"ESOL (logS)": -7.1897383999999995,
"LogP": 1.07318,
"Molecular Weight": 315.425,
"QED": 0.7481402841371801
} | C16H25N7 | ['[14*]c1nnc(C)n1C', '[4*]C[8*]', '[5*]N([5*])C', '[5*]N1CCC([15*])C1', '[4*]CC(C#N)CCC#N'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC(C#N)CCC#N', '[5*]N1CCC([15*])C1', ['4', '5']], ['[5*]N([5*])C', '[5*]N1CCC([15*])C1', ['5', '15']], ['[4*]C[8*]', '[14*]c1nnc(C)n1C', ['8', '14']]] |
CC1CN(c2nc3ccc(N)cc3s2)CC(C)O1 | {
"ESOL (logS)": -3.3868922,
"LogP": 2.4921000000000006,
"Molecular Weight": 263.366,
"QED": 0.8031357814545745
} | C13H17N3OS | ['[5*]N1CC(C)OC(C)C1', '[14*]c1nc2ccc(N)cc2s1'] | [['[5*]N1CC(C)OC(C)C1', '[14*]c1nc2ccc(N)cc2s1', ['5', '14']]] |
CNC(=O)CCc1nc(-c2ccc(C)cc2)no1 | {
"ESOL (logS)": -5.0766290000000005,
"LogP": 1.7236200000000002,
"Molecular Weight": 245.282,
"QED": 0.8901762368586557
} | C13H15N3O2 | ['[5*]NC', '[1*]C(=O)CC[8*]', '[14*]c1noc([14*])n1', '[16*]c1ccc(C)cc1'] | [['[1*]C(=O)CC[8*]', '[5*]NC', ['1', '5']], ['[1*]C(=O)CC[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccc(C)cc1', ['14', '16']]] |
CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@H](C)CCCC(C)C)[C@@H]3C/C(=N\O)[C@@]23O[C@@H]13 | {
"ESOL (logS)": -10.985731600000005,
"LogP": 6.610800000000007,
"Molecular Weight": 473.6980000000003,
"QED": 0.2038352616891745
} | C29H47NO4 | ['[1*]C(C)=O', '[3*]O[3*]', '[15*][C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([15*])CC[C@H]4[C@@H]3C/C(=N\\O)[C@@]23O[C@@H]13', '[8*][C@H](C)CCCC(C)C'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([15*])CC[C@H]4[C@@H]3C/C(=N\\O)[C@@]23O[C@@H]13', ['3', '15']], ['[8*][C@H](C)CCCC(C)C', '[15*][C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([15*])CC[C@H]4[C@@H]3C/C(=N\\O)[C@@]23O[C@@H]13', ['8', '15']]] |
CC(C)OC(=O)Nc1cnc2nc(-c3cc(NC(=O)c4ccco4)ccc3Cl)nn2c1 | {
"ESOL (logS)": -8.288798400000001,
"LogP": 4.246900000000002,
"Molecular Weight": 440.8470000000001,
"QED": 0.4750418190111408
} | C20H17ClN6O4 | ['[4*]C(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1nc2ncc([16*])cn2n1', '[16*]c1ccc(Cl)c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[5*]N[5*]', '[14*]c1nc2ncc([16*])cn2n1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccco1', ... |
Oc1ccc(-c2n[nH]c(=S)s2)cc1 | {
"ESOL (logS)": -3.1089273000000004,
"LogP": 2.57329,
"Molecular Weight": 210.28300000000002,
"QED": 0.7111149979260196
} | C8H6N2OS2 | ['[16*]c1ccc(O)cc1', '[14*]c1n[nH]c(=S)s1'] | [['[14*]c1n[nH]c(=S)s1', '[16*]c1ccc(O)cc1', ['14', '16']]] |
COc1cc(-c2noc(-c3ccn(C)c(=O)c3)n2)ccn1 | {
"ESOL (logS)": -4.309222,
"LogP": 1.5058999999999998,
"Molecular Weight": 284.27500000000003,
"QED": 0.7245559256411921
} | C14H12N4O3 | ['[3*]OC', '[14*]c1cc([16*])ccn1', '[14*]c1noc([14*])n1', '[16*]c1ccn(C)c(=O)c1'] | [['[3*]OC', '[14*]c1cc([16*])ccn1', ['3', '14']], ['[14*]c1noc([14*])n1', '[14*]c1cc([16*])ccn1', ['14', '16']], ['[14*]c1noc([14*])n1', '[16*]c1ccn(C)c(=O)c1', ['14', '16']]] |
CC(NC(=O)C(Sc1nnnn1C(C)C)C(C)C)c1ccccc1 | {
"ESOL (logS)": -8.758728600000001,
"LogP": 3.2481000000000018,
"Molecular Weight": 347.48800000000006,
"QED": 0.7784671374232455
} | C17H25N5OS | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C(=O)C([4*])C(C)C', '[11*]S[11*]', '[9*]n1nnnc1[14*]', '[8*]C(C)C', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C(C)C', '[11*]S[11*]', ['4', '11']], ['[8*]C(C)C', '[9*]n1nnnc1[14*]', ['8', '9']], ['[4*]C([8*])C', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', '[9*]n1nnnc1[14*]', ['11', '14']]] |
CN1[C@H](C(N)=O)CC[C@@H]1c1ccc(Oc2nnnn2-c2ccccc2C(F)(F)F)cc1 | {
"ESOL (logS)": -7.6421372000000005,
"LogP": 3.094000000000001,
"Molecular Weight": 432.40600000000006,
"QED": 0.6653064486189131
} | C20H19F3N6O2 | ['[13*][C@@H]1CC[C@H]([13*])N1C', '[6*]C(N)=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[9*]n1nnnc1[14*]', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F'] | [['[3*]O[3*]', '[9*]n1nnnc1[14*]', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C(N)=O', '[13*][C@@H]1CC[C@H]([13*])N1C', ['6', '13']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']], ['[9*]n1nnnc1[14*]', '[16*]c1ccccc1[16*]', ['9', '16']], ['[13*][C@@H]1CC[C@H]([13*])N1C', '[16*]c1ccc([... |
CC(=O)c1cccc(S(=O)(=O)NCC(c2ccco2)N2CCCCC2)c1 | {
"ESOL (logS)": -8.840414600000003,
"LogP": 2.987700000000002,
"Molecular Weight": 376.47800000000024,
"QED": 0.751671624524315
} | C19H24N2O4S | ['[6*]C(C)=O', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N[5*]', '[4*]CC([4*])[8*]', '[14*]c1ccco1', '[5*]N1CCCCC1'] | [['[4*]CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])[8*]', '[5*]N1CCCCC1', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[6*]C(C)=O', '[12*]S(=O)(=O)c1cccc([16*])c1', ['6', '16']], ['[4*]CC([4*])[8*]', '[14*]c1ccco1', ['8', '14']]] |
COc1c(O)cc2oc(-c3ccc(-c4ccccc4)cc3)cc(=O)c2c1O | {
"ESOL (logS)": -6.696747000000003,
"LogP": 4.546800000000004,
"Molecular Weight": 360.3650000000001,
"QED": 0.5603338182469505
} | C22H16O5 | ['[3*]OC', '[14*]c1cc(=O)c2c(O)c([16*])c(O)cc2o1', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1'] | [['[3*]OC', '[14*]c1cc(=O)c2c(O)c([16*])c(O)cc2o1', ['3', '16']], ['[14*]c1cc(=O)c2c(O)c([16*])c(O)cc2o1', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', ['16', '16']]] |
CCc1cnc(N2CCC(N3Cc4cn(-c5ccc(S(C)(=O)=O)cc5F)nc4C3)CC2)nc1.Cl | {
"ESOL (logS)": -8.155048000000004,
"LogP": 3.1737000000000024,
"Molecular Weight": 507.03500000000025,
"QED": 0.5251513209099741
} | C23H28ClFN6O2S | ['[8*]CC', '[14*]c1ncc([16*])cn1', '[5*]N1CCC([15*])CC1', '[5*]N1Cc2cn([9*])nc2C1', '[16*]c1ccc(S(C)(=O)=O)cc1F', 'Cl'] | [['[5*]N1CCC([15*])CC1', '[14*]c1ncc([16*])cn1', ['5', '14']], ['[5*]N1Cc2cn([9*])nc2C1', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[8*]CC', '[14*]c1ncc([16*])cn1', ['8', '16']], ['[5*]N1Cc2cn([9*])nc2C1', '[16*]c1ccc(S(C)(=O)=O)cc1F', ['9', '16']]] |
CC(=O)c1ccc(NCC(=O)N2CCN(c3ccc(O)cc3)CC2)cc1 | {
"ESOL (logS)": -6.753181400000001,
"LogP": 2.3555,
"Molecular Weight": 353.4220000000001,
"QED": 0.807559059830189
} | C20H23N3O3 | ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccc(O)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc(O)cc1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CC(C)(C)c1ccc(SCC(=O)N2CCCS2(=O)=O)cc1 | {
"ESOL (logS)": -5.4884492,
"LogP": 2.638300000000001,
"Molecular Weight": 327.47099999999995,
"QED": 0.800990965342229
} | C15H21NO3S2 | ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N1CCCS1(=O)=O'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCS1(=O)=O', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[11*]S[11*]', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
COc1cc(/C=N/NC(=O)CCN2CCN(c3ccnc4cc(Cl)ccc34)CC2)ccc1OC(C)C | {
"ESOL (logS)": -11.872467600000004,
"LogP": 4.346400000000004,
"Molecular Weight": 510.03800000000024,
"QED": 0.34115282403643
} | C27H32ClN5O3 | ['[3*]OC', '[4*]CCC(=O)N/N=C/c1ccc([16*])c([16*])c1', '[5*]N1CCN([5*])CC1', '[16*]c1ccnc2cc(Cl)ccc12', '[3*]O[3*]', '[4*]C(C)C'] | [['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]OC', '[4*]CCC(=O)N/N=C/c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[4*]CCC(=O)N/N=C/c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CCC(=O)N/N=C/c1ccc([16*])c([16*])c1', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccnc2cc(Cl)ccc12', ['5', '16']... |
Cc1csc2nc(CSc3nnc(-c4ccco4)o3)cc(=O)n12 | {
"ESOL (logS)": -6.243460200000001,
"LogP": 2.999720000000001,
"Molecular Weight": 346.3930000000001,
"QED": 0.5249588006471216
} | C14H10N4O3S2 | ['[14*]c1cc(=O)n2c(C)csc2n1', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1nnc([14*])o1', '[14*]c1ccco1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1cc(=O)n2c(C)csc2n1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']], ['[14*]c1nnc([14*])o1', '[14*]c1ccco1', ['14', '14']]] |
CCCCCCCCCCCCCn1c(-c2ccccc2)cnc1N | {
"ESOL (logS)": -15.372845600000003,
"LogP": 6.443300000000007,
"Molecular Weight": 341.543,
"QED": 0.42576083440261625
} | C22H35N3 | ['[8*]CCCCCCCCCCCCC', '[9*]n1c([14*])cnc1N', '[16*]c1ccccc1'] | [['[8*]CCCCCCCCCCCCC', '[9*]n1c([14*])cnc1N', ['8', '9']], ['[9*]n1c([14*])cnc1N', '[16*]c1ccccc1', ['14', '16']]] |
Cc1ccccc1-c1nnc(SCC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)n1C | {
"ESOL (logS)": -10.547586800000001,
"LogP": 2.6600199999999994,
"Molecular Weight": 499.6410000000003,
"QED": 0.43264702388993603
} | C24H33N7O3S | ['[16*]c1ccccc1C', '[14*]c1nnc([14*])n1C', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[4*]CC(C)C', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', '[8*]CC(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N([5*])[5*]', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', ['5', '16']], ['[8*]CC(C)C', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', ['8', '9']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1C', [... |
C=CCN(CC=C)C(=O)C(C)NC(=O)c1cccc(C#N)c1 | {
"ESOL (logS)": -7.782243,
"LogP": 1.8771799999999998,
"Molecular Weight": 297.35800000000006,
"QED": 0.78090432700256
} | C17H19N3O2 | ['[4*]CC=C', '[5*]N([5*])[5*]', '[4*]CC=C', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(C#N)c1'] | [['[1*]C(=O)C([4*])C', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC=C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC=C', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(C#N)c1', ['6', '16']]] |
CCCCCCNC(=O)C[N+](C)(CCO)CCCCCCCCCC[N+](C)(CCO)CC(=O)NCCCCCC | {
"ESOL (logS)": -27.082244000000003,
"LogP": 4.378000000000005,
"Molecular Weight": 572.9200000000002,
"QED": 0.07899367557170198
} | C32H68N4O4+2 | ['[4*]CCCCCC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*][N+]([5*])([5*])C', '[4*]CCO', '[4*]CCCCCCCCCC[4*]', '[5*][N+]([5*])([5*])C', '[4*]CCO', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CCCCCC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*][N+]([5*])([5*])C', ['4', '5']], ['[4*]CCO', '[5*][N+]([5*])([5*])C', ['4', '5']], ['[4*]CCCCCCCCCC[4*]', '[5*][N+]([5*])([5*])C', ['4', '5']], ['[4*]CCCCCCCCCC[4*]... |
CC(C)CN(C(=O)c1cccc(F)c1C(F)(F)F)[C@H]1CCNC1 | {
"ESOL (logS)": -6.744412200000001,
"LogP": 3.3046000000000015,
"Molecular Weight": 332.34100000000007,
"QED": 0.8582354665778964
} | C16H20F4N2O | ['[4*]CC(C)C', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[16*]c1cccc(F)c1[16*]', '[8*]C(F)(F)F', '[15*][C@H]1CCNC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*][C@H]1CCNC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cccc(F)c1[16*]', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc(F)c1[16*]', ['8', '16']]] |
CCCCCCNC(=O)C1C(C(=O)O)[C@@H]2CC[C@H]1O2 | {
"ESOL (logS)": -7.3434072,
"LogP": 1.5610999999999997,
"Molecular Weight": 269.341,
"QED": 0.687719224760297
} | C14H23NO4 | ['[4*]CCCCCC', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1C([15*])[C@H]2CC[C@@H]1O2', '[6*]C(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCCC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1C([15*])[C@H]2CC[C@@H]1O2', ['6', '15']], ['[6*]C(=O)O', '[15*]C1C([15*])[C@H]2CC[C@@H]1O2', ['6', '15']]] |
O=C(Cc1cccnc1)N1CCCC2(CCN(C3CCOCC3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F | {
"ESOL (logS)": -7.2074390000000035,
"LogP": 3.3842000000000008,
"Molecular Weight": 571.5150000000004,
"QED": 0.5303647282965209
} | C24H31F6N3O6 | ['[1*]C(=O)C[8*]', '[16*]c1cccnc1', '[5*]N1CCCC2(CCN([5*])C2)C1', '[15*]C1CCOCC1', 'O=C(O)C(F)(F)F', 'O=C(O)C(F)(F)F'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCC2(CCN([5*])C2)C1', ['1', '5']], ['[5*]N1CCCC2(CCN([5*])C2)C1', '[15*]C1CCOCC1', ['5', '15']], ['[1*]C(=O)C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/C(=O)N1CCCC1)CCC(N)=O | {
"ESOL (logS)": -16.7423876,
"LogP": 2.983900000000002,
"Molecular Weight": 619.7629999999998,
"QED": 0.21148235114033176
} | C34H45N5O6 | ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*][C@H](C=[7*])CCC(N)=O', '[1*]C(=O)C=[7*]', '[5*]N1CCCC1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C=[7*]', '[5*]N1CCCC1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)[C@@H]([4*])CC(C)... |
O=C(N/N=C\c1ccc(Cl)cc1)Nc1ccc2ccccc2c1 | {
"ESOL (logS)": -6.732198600000001,
"LogP": 4.648800000000002,
"Molecular Weight": 323.783,
"QED": 0.5347757151255245
} | C18H14ClN3O | ['[1*]C(=O)N/N=C\\c1ccc(Cl)cc1', '[5*]N[5*]', '[16*]c1ccc2ccccc2c1'] | [['[1*]C(=O)N/N=C\\c1ccc(Cl)cc1', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2ccccc2c1', ['5', '16']]] |
Cc1ccc(S(=O)(=O)NCC(O)c2cccn2C)cc1Cl | {
"ESOL (logS)": -6.4419468,
"LogP": 1.99882,
"Molecular Weight": 328.821,
"QED": 0.8815081553630113
} | C14H17ClN2O3S | ['[12*]S(=O)(=O)c1ccc(C)c(Cl)c1', '[5*]N[5*]', '[4*]CC([8*])O', '[14*]c1cccn1C'] | [['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)c(Cl)c1', ['5', '12']], ['[4*]CC([8*])O', '[14*]c1cccn1C', ['8', '14']]] |
Cc1c(C(N)=O)nnn1CCOc1cccc2ccccc12 | {
"ESOL (logS)": -6.1893465999999995,
"LogP": 1.9176199999999988,
"Molecular Weight": 296.33000000000004,
"QED": 0.7793604419354143
} | C16H16N4O2 | ['[9*]n1nnc([14*])c1C', '[6*]C(N)=O', '[4*]CC[8*]', '[3*]O[3*]', '[16*]c1cccc2ccccc12'] | [['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc2ccccc12', ['3', '16']], ['[6*]C(N)=O', '[9*]n1nnc([14*])c1C', ['6', '14']], ['[4*]CC[8*]', '[9*]n1nnc([14*])c1C', ['8', '9']]] |
NC(c1ccccc1)c1nc(Cn2cncn2)n[nH]1 | {
"ESOL (logS)": -4.165105,
"LogP": 0.49259999999999976,
"Molecular Weight": 255.285,
"QED": 0.7066991541943418
} | C12H13N7 | ['[8*]C([8*])N', '[16*]c1ccccc1', '[14*]c1n[nH]c([14*])n1', '[8*]C[8*]', '[9*]n1cncn1'] | [['[8*]C[8*]', '[9*]n1cncn1', ['8', '9']], ['[8*]C([8*])N', '[14*]c1n[nH]c([14*])n1', ['8', '14']], ['[8*]C[8*]', '[14*]c1n[nH]c([14*])n1', ['8', '14']], ['[8*]C([8*])N', '[16*]c1ccccc1', ['8', '16']]] |
CN(C(=O)c1ccc(-c2ccccc2)[nH]c1=O)C1(C#N)CCC1 | {
"ESOL (logS)": -5.314502000000001,
"LogP": 2.560180000000001,
"Molecular Weight": 307.3530000000001,
"QED": 0.9463671735474157
} | C18H17N3O2 | ['[5*]N([5*])C', '[1*]C([6*])=O', '[14*]c1ccc([16*])c(=O)[nH]1', '[16*]c1ccccc1', '[15*]C1(C#N)CCC1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[15*]C1(C#N)CCC1', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])c(=O)[nH]1', ['6', '16']], ['[14*]c1ccc([16*])c(=O)[nH]1', '[16*]c1ccccc1', ['14', '16']]] |
N#Cc1cc2c(c3ncccc13)NS(=O)(=O)c1ccc(Cl)cc1-2 | {
"ESOL (logS)": -3.8599102000000007,
"LogP": 3.541080000000001,
"Molecular Weight": 341.77900000000005,
"QED": 0.6775380663154268
} | C16H8ClN3O2S | ['N#Cc1cc2c(c3ncccc13)NS(=O)(=O)c1ccc(Cl)cc1-2'] | [] |
Cc1ccc(S(=O)(=O)N(Cc2ccccc2)C(C)C)cc1 | {
"ESOL (logS)": -7.553669000000002,
"LogP": 3.5943200000000024,
"Molecular Weight": 303.4270000000001,
"QED": 0.8461601132308263
} | C17H21NO2S | ['[12*]S(=O)(=O)c1ccc(C)cc1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[4*]C(C)C'] | [['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCNS(=O)(=O)c1cccc(C(=O)N(C)CCC(F)(F)F)c1 | {
"ESOL (logS)": -7.3795722,
"LogP": 2.0092,
"Molecular Weight": 338.351,
"QED": 0.8627710666217081
} | C13H17F3N2O3S | ['[4*]CC', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]CCC(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[4*]CCC(F)(F)F', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', ['6', '16']]] |
COc1ccc(CN2CCO[C@H](COc3cccc(F)c3)C2)cc1 | {
"ESOL (logS)": -8.032482400000001,
"LogP": 3.1141000000000023,
"Molecular Weight": 331.38700000000006,
"QED": 0.8137520841945873
} | C19H22FNO3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N1CCO[C@H]([13*])C1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1cccc(F)c1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc(F)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCO[C@H]([13*])C1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCO[C@H]([13*])C1', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=C(NC1CC1)c1cc(Nc2nc(N3CCN(C(=O)Cc4ccccc4)CC3)nn3cccc23)n[nH]1 | {
"ESOL (logS)": -8.5515074,
"LogP": 1.979499999999999,
"Molecular Weight": 485.5520000000002,
"QED": 0.3657132124043189
} | C25H27N9O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1', '[14*]c1cc([14*])[nH]n1', '[5*]N[5*]', '[14*]c1nc([14*])c2cccn2n1', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])[nH]n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc([14*])c2cccn2n1', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[14*]c1nc([14*])c2cccn2n1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['... |
Cc1ccc(CC(=O)NC(C)c2ccc(Br)cc2)cn1 | {
"ESOL (logS)": -6.918644400000002,
"LogP": 3.572420000000002,
"Molecular Weight": 333.22900000000004,
"QED": 0.9293450848077586
} | C16H17BrN2O | ['[16*]c1ccc(C)nc1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccc(Br)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(C)nc1', ['8', '16']], ['[4*]C([8*])C', '[16*]c1ccc(Br)cc1', ['8', '16']]] |
Cc1cc(F)ccc1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(NC(=O)C(=O)O)cc1 | {
"ESOL (logS)": -9.045356200000002,
"LogP": 5.100820000000002,
"Molecular Weight": 465.4580000000002,
"QED": 0.2791925136629724
} | C24H16FNO6S | ['[16*]c1ccc(F)cc1C', '[6*]C([6*])=O', '[14*]c1sc2cc(O)ccc2c1[16*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C(=O)O'] | [['[1*]C(=O)C(=O)O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1sc2cc(O)ccc2c1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C([6*])=O', '[14*]c1sc2cc(O)ccc2c1[16*]', ['6', '14']], ['[6*]C([6*])=O', '[16*]c1ccc(F)cc1C', ['6', '16'... |
Cc1cccc(OCCN2CCOc3ccc(CO)cc32)c1 | {
"ESOL (logS)": -6.8081196,
"LogP": 2.7651200000000005,
"Molecular Weight": 299.37,
"QED": 0.9216021440160997
} | C18H21NO3 | ['[16*]c1cccc(C)c1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCOc2ccc([16*])cc21', '[8*]CO'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(C)c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCOc2ccc([16*])cc21', ['4', '5']], ['[8*]CO', '[5*]N1CCOc2ccc([16*])cc21', ['8', '16']]] |
O=C(CSc1nnc(Cn2cncn2)o1)c1c[nH]c2ccccc12 | {
"ESOL (logS)": -7.1606726,
"LogP": 2.1657,
"Molecular Weight": 340.36800000000005,
"QED": 0.4236454023906675
} | C15H12N6O2S | ['[4*]CC([6*])=O', '[11*]S[11*]', '[14*]c1nnc([14*])o1', '[8*]C[8*]', '[9*]n1cncn1', '[16*]c1c[nH]c2ccccc12'] | [['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[16*]c1c[nH]c2ccccc12', ['6', '16']], ['[8*]C[8*]', '[9*]n1cncn1', ['8', '9']], ['[8*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']]] |
FC(F)(F)c1cccc(OCCc2c[nH]cn2)c1 | {
"ESOL (logS)": -6.112107400000001,
"LogP": 3.0500000000000007,
"Molecular Weight": 256.227,
"QED": 0.9125071251231271
} | C12H11F3N2O | ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]CC[8*]', '[14*]c1c[nH]cn1'] | [['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[14*]c1c[nH]cn1', ['8', '14']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']]] |
OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCSC4)ncnc32)[C@H](O)[C@@H]1O | {
"ESOL (logS)": -3.6608807999999997,
"LogP": -0.6448000000000005,
"Molecular Weight": 353.40400000000005,
"QED": 0.5673985028051393
} | C14H19N5O4S | ['[8*]CO', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', '[9*]n1cnc2c([14*])ncnc21', '[5*]N[5*]', '[15*][C@@H]1CCSC1'] | [['[5*]N[5*]', '[9*]n1cnc2c([14*])ncnc21', ['5', '14']], ['[5*]N[5*]', '[15*][C@@H]1CCSC1', ['5', '15']], ['[8*]CO', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['8', '13']], ['[9*]n1cnc2c([14*])ncnc21', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['9', '13']]] |
CCCOC(=O)CN1C(=O)C(C)Nc2cc(C)ccc21 | {
"ESOL (logS)": -5.503271799999999,
"LogP": 2.0952199999999994,
"Molecular Weight": 276.336,
"QED": 0.8555439908486473
} | C15H20N2O3 | ['[4*]CCC', '[3*]O[3*]', '[1*]C(=O)CN1C(=O)C(C)Nc2cc(C)ccc21'] | [['[1*]C(=O)CN1C(=O)C(C)Nc2cc(C)ccc21', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']]] |
O=C1CCCN1CCCNc1c([N+](=O)[O-])nn(-c2ccc(Cl)cc2)[n+]1[O-] | {
"ESOL (logS)": -7.792681399999999,
"LogP": 1.4916999999999996,
"Molecular Weight": 380.7920000000001,
"QED": 0.2552679665664047
} | C15H17ClN6O4 | ['[10*]N1CCCC1=O', '[4*]CCC[8*]', '[5*]N[5*]', '[9*]n1nc([N+](=O)[O-])c([14*])[n+]1[O-]', '[16*]c1ccc(Cl)cc1'] | [['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1nc([N+](=O)[O-])c([14*])[n+]1[O-]', ['5', '14']], ['[4*]CCC[8*]', '[10*]N1CCCC1=O', ['8', '10']], ['[9*]n1nc([N+](=O)[O-])c([14*])[n+]1[O-]', '[16*]c1ccc(Cl)cc1', ['9', '16']]] |
CC(C)(C)NC(=O)CN1C(=O)C2CCCN2C(=O)c2ccccc21 | {
"ESOL (logS)": -4.076355,
"LogP": 1.5525000000000002,
"Molecular Weight": 329.4,
"QED": 0.8949094132914042
} | C18H23N3O3 | ['[4*]C(C)(C)C', '[5*]N[5*]', '[1*]C(=O)CN1C(=O)C2CCCN2C(=O)c2ccccc21'] | [['[1*]C(=O)CN1C(=O)C2CCCN2C(=O)c2ccccc21', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']]] |
Oc1ccc(C2C(c3cc(O)cc(O)c3)=C(Cc3ccc(Cl)cc3)c3cc(O)cc(O)c32)cc1 | {
"ESOL (logS)": -8.957338800000006,
"LogP": 6.167000000000009,
"Molecular Weight": 472.9240000000001,
"QED": 0.2444315393552257
} | C28H21ClO5 | ['[8*]CC1=C(c2cc(O)cc(O)c2)C(c2ccc(O)cc2)c2c(O)cc(O)cc21', '[16*]c1ccc(Cl)cc1'] | [['[8*]CC1=C(c2cc(O)cc(O)c2)C(c2ccc(O)cc2)c2c(O)cc(O)cc21', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
Cn1cc(NC(=O)c2cn(C3CC3)c(=O)c3ccccc23)cn1 | {
"ESOL (logS)": -5.0387002,
"LogP": 2.3222000000000005,
"Molecular Weight": 308.341,
"QED": 0.8070856562697186
} | C17H16N4O2 | ['[16*]c1cnn(C)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1cc([16*])c2ccccc2c1=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cnn(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c2ccccc2c1=O', ['6', '16']], ['[9*]n1cc([16*])c2ccccc2c1=O', '[15*]C1CC1', ['9', '15']]] |
CCn1cc(-c2cn3ncc(C(N)=O)c(N[C@H]4CN(C(=O)C5(C#N)CC5)C[C@H]4C)c3n2)cn1 | {
"ESOL (logS)": -7.131252000000001,
"LogP": 1.2741799999999999,
"Molecular Weight": 447.50300000000027,
"QED": 0.5781686272358033
} | C22H25N9O2 | ['[8*]CC', '[9*]n1cc([16*])cn1', '[14*]c1cn2ncc([16*])c([16*])c2n1', '[6*]C(N)=O', '[5*]N[5*]', '[5*]N1C[C@@H](C)[C@@H]([15*])C1', '[1*]C([6*])=O', '[15*]C1(C#N)CC1'] | [['[1*]C([6*])=O', '[5*]N1C[C@@H](C)[C@@H]([15*])C1', ['1', '5']], ['[5*]N[5*]', '[14*]c1cn2ncc([16*])c([16*])c2n1', ['5', '16']], ['[5*]N[5*]', '[5*]N1C[C@@H](C)[C@@H]([15*])C1', ['5', '15']], ['[1*]C([6*])=O', '[15*]C1(C#N)CC1', ['6', '15']], ['[6*]C(N)=O', '[14*]c1cn2ncc([16*])c([16*])c2n1', ['6', '16']], ['[8*]CC',... |
CCCNC(=O)Nc1ccc(OCCOC)cc1 | {
"ESOL (logS)": -7.6676258,
"LogP": 2.2432999999999996,
"Molecular Weight": 252.31399999999996,
"QED": 0.7316061820279126
} | C13H20N2O3 | ['[4*]CCC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC[4*]', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
C[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](C)c5ccccc45)cc3)cc2N)cc1.[I-].[I-] | {
"ESOL (logS)": -7.536085400000003,
"LogP": -1.1814999999999962,
"Molecular Weight": 730.3920000000002,
"QED": 0.10086240274471463
} | C29H28I2N6O | ['[16*]c1cc[n+](C)cc1', '[5*]N[5*]', '[16*]c1ccc([16*])c(N)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[16*]c1cc[n+](C)c2ccccc12', '[I-]', '[I-]'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc[n+](C)cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(N)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(N)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cc[n+](C)c2ccccc12', ['5', '16']], ['[1*... |
Cc1ccccc1-n1ncc2c(O)nc(SCC#N)nc21 | {
"ESOL (logS)": -4.9160026000000006,
"LogP": 2.4452,
"Molecular Weight": 297.3430000000001,
"QED": 0.5898837690359416
} | C14H11N5OS | ['[16*]c1ccccc1C', '[9*]n1ncc2c(O)nc([14*])nc21', '[11*]S[11*]', '[4*]CC#N'] | [['[4*]CC#N', '[11*]S[11*]', ['4', '11']], ['[9*]n1ncc2c(O)nc([14*])nc21', '[16*]c1ccccc1C', ['9', '16']], ['[11*]S[11*]', '[9*]n1ncc2c(O)nc([14*])nc21', ['11', '14']]] |
CC(C)(C)n1cnc2c(N)ncnc21 | {
"ESOL (logS)": -1.3626805999999998,
"LogP": 1.1635,
"Molecular Weight": 191.238,
"QED": 0.6780676360825603
} | C9H13N5 | ['[8*]C(C)(C)C', '[9*]n1cnc2c(N)ncnc21'] | [['[8*]C(C)(C)C', '[9*]n1cnc2c(N)ncnc21', ['8', '9']]] |
COc1ccc(Cl)cc1-c1nc2ccc(C(F)(F)F)cc2o1 | {
"ESOL (logS)": -6.414299800000002,
"LogP": 5.175600000000003,
"Molecular Weight": 327.689,
"QED": 0.6505820200414139
} | C15H9ClF3NO2 | ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', '[14*]c1nc2ccc([16*])cc2o1', '[8*]C(F)(F)F'] | [['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[8*]C(F)(F)F', '[14*]c1nc2ccc([16*])cc2o1', ['8', '16']], ['[14*]c1nc2ccc([16*])cc2o1', '[16*]c1ccc(Cl)cc1[16*]', ['14', '16']]] |
Cc1cc(C)cc(NC(=O)C(C#N)Cc2ccco2)c1 | {
"ESOL (logS)": -6.2265338,
"LogP": 3.2174200000000015,
"Molecular Weight": 268.316,
"QED": 0.925398184004093
} | C16H16N2O2 | ['[16*]c1cc(C)cc(C)c1', '[5*]N[5*]', '[1*]C(=O)C(C#N)C[8*]', '[14*]c1ccco1'] | [['[1*]C(=O)C(C#N)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(C)cc(C)c1', ['5', '16']], ['[1*]C(=O)C(C#N)C[8*]', '[14*]c1ccco1', ['8', '14']]] |
CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCNc1c2ccccc2nc2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCNc1c2ccccc2nc2ccccc12)C(=O)N[C@@H](CCCCNC(=O)c1ccc(B(O)O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O | {
"ESOL (logS)": -61.25328899999998,
"LogP": 3.663099999999967,
"Molecular Weight": 1949.2800000000007,
"QED": 0.01468457064472335
} | C102H150BN23O15 | ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCC[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)CCCC[4*]', '[5*]N[5*]', '[16*]c1c2ccccc2nc2ccccc12', '[5*]N[5*]', '[1*]C(=O)[C@@H... | [['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H](N)CCCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', ... |
O=C(O)CSC(c1ccccc1)(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1 | {
"ESOL (logS)": -17.982401799999998,
"LogP": 9.0507,
"Molecular Weight": 648.7840000000002,
"QED": 0.13244830835849458
} | C41H32N2O4S | ['[4*]CC(=O)O', '[11*]S[11*]', '[4*]C([8*])([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1ccc2ccccc2n1', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1ccc2ccccc2n1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC(=O)O', '[11*]S[11*]', ['4', '11']], ['[4*]C([8*])([8*])[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1ccc2ccccc2n1'... |
NS(=O)(=O)c1cccc(NCC2CCCC2)c1 | {
"ESOL (logS)": -5.266743999999999,
"LogP": 1.9361,
"Molecular Weight": 254.35499999999993,
"QED": 0.8620848977531423
} | C12H18N2O2S | ['[16*]c1cccc(S(N)(=O)=O)c1', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCCC1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(S(N)(=O)=O)c1', ['5', '16']], ['[4*]C[8*]', '[15*]C1CCCC1', ['8', '15']]] |
CC(C)(C)c1ccc(CC(C#N)C(=O)NC2CC2)cc1 | {
"ESOL (logS)": -6.1336686,
"LogP": 2.944980000000001,
"Molecular Weight": 270.376,
"QED": 0.9141794320423271
} | C17H22N2O | ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C(C#N)C[8*]', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(=O)C(C#N)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[1*]C(=O)C(C#N)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCCn1cc(C(=O)Nc2cccc(C)c2C)c(=O)c2ccc(C)nc21 | {
"ESOL (logS)": -7.146448600000002,
"LogP": 3.984060000000003,
"Molecular Weight": 349.4340000000001,
"QED": 0.7746144894882705
} | C21H23N3O2 | ['[8*]CCC', '[9*]n1cc([16*])c(=O)c2ccc(C)nc21', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc(C)c1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1C', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c(=O)c2ccc(C)nc21', ['6', '16']], ['[8*]CCC', '[9*]n1cc([16*])c(=O)c2ccc(C)nc21', ['8', '9']]] |
Cc1c(Br)ccc(NC(=O)COc2ccccc2C(N)=O)c1C | {
"ESOL (logS)": -7.553749800000002,
"LogP": 3.182340000000001,
"Molecular Weight": 377.23800000000017,
"QED": 0.8398954052728352
} | C17H17BrN2O3 | ['[16*]c1ccc(Br)c(C)c1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[6*]C(N)=O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(Br)c(C)c1C', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
Cc1ccccc1CC(=O)NCc1cccc(OCC(=O)N(C)C)c1 | {
"ESOL (logS)": -8.3288022,
"LogP": 2.32092,
"Molecular Weight": 340.42300000000006,
"QED": 0.8414491410392089
} | C20H24N2O3 | ['[16*]c1ccccc1C', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N(C)C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1C', ['8', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8... |
COc1cc(F)ccc1NC(=O)C1CCCN(C(=O)c2ccoc2)C1 | {
"ESOL (logS)": -6.455885600000001,
"LogP": 2.9182000000000015,
"Molecular Weight": 346.35800000000006,
"QED": 0.9239023779002768
} | C18H19FN2O4 | ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[16*]c1ccoc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccoc1', ['6', '16']]] |
CC(C)N(C)C(=O)NCc1ccnc(OC2CCC2)c1 | {
"ESOL (logS)": -6.6101826,
"LogP": 2.5627000000000004,
"Molecular Weight": 277.368,
"QED": 0.8996127108085368
} | C15H23N3O2 | ['[4*]C(C)C', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc([16*])ccn1', '[3*]O[3*]', '[15*]C1CCC1'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1cc([16*])ccn1', ['3', '14']], ['[3*]O[3*]', '[15*]C1CCC1', ['3', '15']], ['[4*]C(C)C', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc([16*])ccn1', ['8', '16']]... |
NC(=O)CN1CC[C@@H](Nc2nc(-c3ccnc(Nc4ccccc4)c3)nc3ccsc23)C1 | {
"ESOL (logS)": -9.241514400000002,
"LogP": 3.4684000000000017,
"Molecular Weight": 445.5520000000002,
"QED": 0.3995774595616495
} | C23H23N7OS | ['[4*]CC(N)=O', '[5*]N1CC[C@@H]([15*])C1', '[5*]N[5*]', '[14*]c1nc([14*])c2sccc2n1', '[14*]c1cc([16*])ccn1', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[4*]CC(N)=O', '[5*]N1CC[C@@H]([15*])C1', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c2sccc2n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[5*]N[5*]', '[5*]N1CC[C@@H]([15*])C1', ['5', '15']], ['[14*]c1nc([14*])c2sccc2n1', '[14*]c1cc([16*])ccn1', ... |
Cc1ccccc1Nc1ncc2c(n1)CCCC2 | {
"ESOL (logS)": -4.686471000000001,
"LogP": 3.407420000000002,
"Molecular Weight": 239.32199999999995,
"QED": 0.8723340008424706
} | C15H17N3 | ['[16*]c1ccccc1C', '[5*]N[5*]', '[14*]c1ncc2c(n1)CCCC2'] | [['[5*]N[5*]', '[14*]c1ncc2c(n1)CCCC2', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']]] |
Cc1nc(CN(CCC#N)CCC(F)(F)F)no1 | {
"ESOL (logS)": -6.864899999999999,
"LogP": 2.0461,
"Molecular Weight": 262.23499999999996,
"QED": 0.784492856432838
} | C10H13F3N4O | ['[14*]c1noc(C)n1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[4*]CCC#N', '[4*]CCC(F)(F)F'] | [['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC#N', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC(F)(F)F', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1noc(C)n1', ['8', '14']]] |
CCCn1ncc(C(=O)NCCc2cccs2)c1C | {
"ESOL (logS)": -7.3302142,
"LogP": 2.6355200000000005,
"Molecular Weight": 277.39300000000003,
"QED": 0.882033920690432
} | C14H19N3OS | ['[8*]CCC', '[9*]n1ncc([16*])c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1C', ['6', '16']], ['[8*]CCC', '[9*]n1ncc([16*])c1C', ['8', '9']], ['[4*]CC[8*]', '[14*]c1cccs1', ['8', '14']]] |
CCC(C)NC(=O)C(C)NC(=O)NCC(=O)NC(C)C | {
"ESOL (logS)": -6.404973200000001,
"LogP": 0.11340000000000128,
"Molecular Weight": 286.37600000000003,
"QED": 0.5344256819811047
} | C13H26N4O3 | ['[4*]C(C)CC', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C(C)C'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4... |
O=C(Nc1cc(N2CCCC2)ncn1)c1ccc2[nH]nnc2c1 | {
"ESOL (logS)": -4.4581166,
"LogP": 1.6003999999999998,
"Molecular Weight": 309.333,
"QED": 0.762061747615631
} | C15H15N7O | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cc([14*])ncn1', '[5*]N1CCCC1', '[16*]c1ccc2[nH]nnc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[5*]N1CCCC1', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc2[nH]nnc2c1', ['6', '16']]] |
CSc1nc(C)c(CCC(=O)N2CCc3ccccc32)c(C)n1 | {
"ESOL (logS)": -6.668669800000001,
"LogP": 3.337240000000002,
"Molecular Weight": 327.45300000000003,
"QED": 0.6381401628638229
} | C18H21N3OS | ['[11*]SC', '[14*]c1nc(C)c([16*])c(C)n1', '[1*]C(=O)CC[8*]', '[5*]N1CCc2ccccc21'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCc2ccccc21', ['1', '5']], ['[1*]C(=O)CC[8*]', '[14*]c1nc(C)c([16*])c(C)n1', ['8', '16']], ['[11*]SC', '[14*]c1nc(C)c([16*])c(C)n1', ['11', '14']]] |
CC(=O)NCCCS(=O)(=O)c1nc(C)cs1 | {
"ESOL (logS)": -5.2440017999999995,
"LogP": 0.7514200000000002,
"Molecular Weight": 262.356,
"QED": 0.7945030147178341
} | C9H14N2O3S2 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]CCCS(=O)(=O)c1nc(C)cs1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCS(=O)(=O)c1nc(C)cs1', '[5*]N[5*]', ['4', '5']]] |
N=C(N)N1CCCC(C[C@@H](NS(=O)(=O)Cc2ccccc2C(=O)O)C(=O)NCC(=O)N[C@H]2CCCN(C(=N)N)C2O)C1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -10.400652600000008,
"LogP": -1.289659999999991,
"Molecular Weight": 723.7320000000003,
"QED": 0.09401774540523186
} | C27H40F3N9O9S | ['[15*]C1CCCN(C(=N)N)C1', '[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N[5*]', '[8*]CS([12*])(=O)=O', '[16*]c1ccccc1[16*]', '[6*]C(=O)O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*][C@H]1CCCN(C(=N)N)C1O', 'O=C(O)C(F)(F)F'] | [['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[5*]N[5*]', '[15*][C@H]1CCCN(C(=N)N)C1O', ['5', '15']], ['[6*]C(... |
COC(=O)CSc1ccc(O)cc1 | {
"ESOL (logS)": -4.0032056,
"LogP": 1.6572999999999998,
"Molecular Weight": 198.24300000000002,
"QED": 0.5923425278779291
} | C9H10O3S | ['[3*]OC', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[16*]c1ccc(O)cc1'] | [['[1*]C(=O)C[4*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[16*]c1ccc(O)cc1', ['11', '16']]] |
COC(=O)c1ccc(C(=O)c2cn(CCN3CCOCC3)c3ccccc23)c2ccccc12 | {
"ESOL (logS)": -9.238502000000002,
"LogP": 4.144300000000003,
"Molecular Weight": 442.51500000000016,
"QED": 0.33175493224896757
} | C27H26N2O4 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])c2ccccc12', '[6*]C([6*])=O', '[9*]n1cc([16*])c2ccccc21', '[4*]CC[8*]', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]CC[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c2ccccc12', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccc([16*])c2ccccc12', ['6', '16']], ['[6*]C([6*])=O', '[9*]n1cc([16*])c2ccccc21', ['6', '16']], ['[4*]CC[8*]', '[9*]n1cc([16*])c2ccccc21', ['8', '... |
Nc1ncnc2[nH]nc(-c3ccc(NC(=O)c4ccc(-c5ccccc5)cc4)cc3)c12 | {
"ESOL (logS)": -7.640465800000002,
"LogP": 4.5214000000000025,
"Molecular Weight": 406.4490000000001,
"QED": 0.4064183031322865
} | C24H18N6O | ['[14*]c1n[nH]c2ncnc(N)c12', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1n[nH]c2ncnc(N)c12', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', ['16', '16']]] |
Cc1ccc(CN2CCN(CC(F)F)CC2)cc1 | {
"ESOL (logS)": -5.7427724,
"LogP": 2.377720000000001,
"Molecular Weight": 254.32399999999998,
"QED": 0.8136948477574893
} | C14H20F2N2 | ['[16*]c1ccc(C)cc1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[4*]CC(F)F'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC(F)F', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
COC(=O)c1occc1Cn1cnc(C#N)c1C#N | {
"ESOL (logS)": -3.8508169999999993,
"LogP": 1.05436,
"Molecular Weight": 256.22099999999995,
"QED": 0.7598980478100572
} | C12H8N4O3 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1occc1[16*]', '[8*]C[8*]', '[9*]n1cnc(C#N)c1C#N'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[14*]c1occc1[16*]', ['6', '14']], ['[8*]C[8*]', '[9*]n1cnc(C#N)c1C#N', ['8', '9']], ['[8*]C[8*]', '[14*]c1occc1[16*]', ['8', '16']]] |
CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(N)=O | {
"ESOL (logS)": -16.490742400000006,
"LogP": 0.6999400000000078,
"Molecular Weight": 625.7710000000003,
"QED": 0.11038358909328334
} | C32H47N7O6 | ['[4*][C@@H](CCCC)C(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])CCC[4*]', '[5*]N[5*]', '[1*]C(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)C[8*]', '[16*]c1c(C)cc(O)cc1C'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H](N)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](CCCC)C(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']],... |
CC(C)(C)OC(=O)N1CCC(C(=O)Nc2cccc(C(=O)N3CCCC3)c2)CC1 | {
"ESOL (logS)": -6.429509400000003,
"LogP": 3.508200000000002,
"Molecular Weight": 401.50700000000035,
"QED": 0.8406454255920836
} | C22H31N3O4 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N1CCCC1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])C... |
O=C1OCCN1c1ccc(S(=O)(=O)Nc2cccc(F)c2)cc1 | {
"ESOL (logS)": -6.182685800000001,
"LogP": 2.583100000000001,
"Molecular Weight": 336.34400000000005,
"QED": 0.9309927643614423
} | C15H13FN2O4S | ['[10*]N1CCOC1=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[16*]c1cccc(F)c1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc(F)c1', ['5', '16']], ['[10*]N1CCOC1=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['10', '16']]] |
CC(C(=O)c1ccccc1)C1(O)C(=O)N(CC(N)=O)c2ccccc21 | {
"ESOL (logS)": -6.0136636,
"LogP": 1.2250999999999999,
"Molecular Weight": 338.36300000000006,
"QED": 0.8006491476805989
} | C19H18N2O4 | ['[6*]C(=O)C(C)C1(O)C(=O)N(CC(N)=O)c2ccccc21', '[16*]c1ccccc1'] | [['[6*]C(=O)C(C)C1(O)C(=O)N(CC(N)=O)c2ccccc21', '[16*]c1ccccc1', ['6', '16']]] |
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C... | {
"ESOL (logS)": -61.641909099999786,
"LogP": -13.45729000000019,
"Molecular Weight": 4074.838999999985,
"QED": 0.007295653015661526
} | C175H266N52O47S7 | ['[8*][C@@H](C)CC', '[13*][C@@H]1CSSC[C@@H]2NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@@H]3CCCN3C(=O)[C@H]([13*])NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@@H]4CCCN4C(=O)[C@H]([13*])NC(=O)[C@H](CSSC[C@H]([15*])C(=O)N[C@@H]([13*])C(=O)NCC(=... | [['[1*]C(=O)[C@@H](N)CC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]NC(=N)N', ['4', '5']], [... |
C[C@H]1C[C@]2(CCN1Cc1ccc3[nH]ccc3c1)CN(C)S(=O)(=O)N2c1cccc(F)c1 | {
"ESOL (logS)": -6.887819000000002,
"LogP": 3.7269000000000023,
"Molecular Weight": 442.5600000000002,
"QED": 0.6725448572238265
} | C23H27FN4O2S | ['[5*]N1CC[C@@]2(C[C@@H]1C)CN(C)S(=O)(=O)N2[5*]', '[4*]C[8*]', '[16*]c1ccc2[nH]ccc2c1', '[16*]c1cccc(F)c1'] | [['[4*]C[8*]', '[5*]N1CC[C@@]2(C[C@@H]1C)CN(C)S(=O)(=O)N2[5*]', ['4', '5']], ['[5*]N1CC[C@@]2(C[C@@H]1C)CN(C)S(=O)(=O)N2[5*]', '[16*]c1cccc(F)c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc2[nH]ccc2c1', ['8', '16']]] |
Cn1cnnc1C1CCN(C(=O)COCc2ccccc2Cl)CC1 | {
"ESOL (logS)": -6.8792898000000005,
"LogP": 2.3913,
"Molecular Weight": 348.83400000000006,
"QED": 0.8320587756575655
} | C17H21ClN4O2 | ['[14*]c1nncn1C', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']], ['[14*]c1nncn1C', '[5*]N1CCC([15*])CC1', ['14', '15']]] |
O=S(=O)(Nc1ccccc1)n1cnc2c(=S)[nH]cnc21 | {
"ESOL (logS)": -4.5047827,
"LogP": 1.6938899999999997,
"Molecular Weight": 307.36,
"QED": 0.7183684281437918
} | C11H9N5O2S2 | ['[5*]NS(=O)(=O)n1cnc2c(=S)[nH]cnc21', '[16*]c1ccccc1'] | [['[5*]NS(=O)(=O)n1cnc2c(=S)[nH]cnc21', '[16*]c1ccccc1', ['5', '16']]] |
Nc1nc2c(nc(Br)n2[C@@H]2O[C@H]3COP(=O)(O)O[C@@H]3[C@H]2O)c(=O)[nH]1 | {
"ESOL (logS)": -1.8056368,
"LogP": -0.7616000000000005,
"Molecular Weight": 424.1040000000001,
"QED": 0.33639280748571565
} | C10H11BrN5O7P | ['[9*]n1c(Br)nc2c(=O)[nH]c(N)nc21', '[13*][C@@H]1O[C@H]2COP(=O)(O)O[C@@H]2[C@H]1O'] | [['[9*]n1c(Br)nc2c(=O)[nH]c(N)nc21', '[13*][C@@H]1O[C@H]2COP(=O)(O)O[C@@H]2[C@H]1O', ['9', '13']]] |
O=C(NC1CCCc2ccccc21)c1cc(F)cc(F)c1 | {
"ESOL (logS)": -5.345801800000002,
"LogP": 3.7722000000000033,
"Molecular Weight": 287.309,
"QED": 0.8946636449028471
} | C17H15F2NO | ['[1*]C([6*])=O', '[5*]NC1CCCc2ccccc21', '[16*]c1cc(F)cc(F)c1'] | [['[1*]C([6*])=O', '[5*]NC1CCCc2ccccc21', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cc(F)cc(F)c1', ['6', '16']]] |
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