smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CCCC[C@H](C)[C@@H]1CC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)O1 | {
"ESOL (logS)": -10.076893200000002,
"LogP": 2.891300000000002,
"Molecular Weight": 487.64100000000025,
"QED": 0.48813801227060843
} | C27H41N3O5 | ['[8*][C@@H](C)CCCC', '[13*][C@@H]1CC(=O)N[C@H]([13*])C(=O)N[C@H](C)C(=O)N[C@H]([13*])C(=O)O1', '[8*]C[8*]', '[16*]c1ccccc1', '[8*]CC(C)C'] | [['[8*][C@@H](C)CCCC', '[13*][C@@H]1CC(=O)N[C@H]([13*])C(=O)N[C@H](C)C(=O)N[C@H]([13*])C(=O)O1', ['8', '13']], ['[8*]C[8*]', '[13*][C@@H]1CC(=O)N[C@H]([13*])C(=O)N[C@H](C)C(=O)N[C@H]([13*])C(=O)O1', ['8', '13']], ['[8*]CC(C)C', '[13*][C@@H]1CC(=O)N[C@H]([13*])C(=O)N[C@H](C)C(=O)N[C@H]([13*])C(=O)O1', ['8', '13']], ['[8... |
CC(=O)Nc1ccc(CC(=O)N2CCC[C@@H]2c2ccc(F)cc2)cc1 | {
"ESOL (logS)": -7.037356600000002,
"LogP": 3.6903000000000024,
"Molecular Weight": 340.39799999999997,
"QED": 0.9226950414467824
} | C20H21FN2O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C[8*]', '[5*]N1CCC[C@@H]1[13*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCC[C@@H]1[13*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[5*]N1CCC[C@@H]1[13*]', '[16*]c1ccc(F)cc1', ['13', '16']]] |
CCOC(=O)c1sc(NC(=O)c2ccsc2)cc1C | {
"ESOL (logS)": -6.470009600000001,
"LogP": 3.5470200000000016,
"Molecular Weight": 295.38500000000005,
"QED": 0.87762766606695
} | C13H13NO3S2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1cc(C)c([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccsc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[14*]c1cc(C)c([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc(C)c([14*])s1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccsc1', ['6', '16']]] |
FC(F)Oc1ccccc1-c1csc(N2CCOCC2)n1 | {
"ESOL (logS)": -6.452817200000002,
"LogP": 3.2481000000000018,
"Molecular Weight": 312.34100000000007,
"QED": 0.8678448847922675
} | C14H14F2N2O2S | ['[3*]OC(F)F', '[16*]c1ccccc1[16*]', '[14*]c1csc([14*])n1', '[5*]N1CCOCC1'] | [['[3*]OC(F)F', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N1CCOCC1', '[14*]c1csc([14*])n1', ['5', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccccc1[16*]', ['14', '16']]] |
COC(=O)Cc1ccc(NC(=O)c2cc3cc(O)ccc3[nH]2)cc1 | {
"ESOL (logS)": -6.1389022,
"LogP": 2.8413000000000004,
"Molecular Weight": 324.336,
"QED": 0.6435817484711045
} | C18H16N2O4 | ['[3*]OC', '[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2cc(O)ccc2[nH]1'] | [['[1*]C(=O)C[8*]', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc2cc(O)ccc2[nH]1', ['6', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCNC(=O)CCOC(=O)Cn1nc(C)c(N)c1C | {
"ESOL (logS)": -5.5110356,
"LogP": 0.15154000000000056,
"Molecular Weight": 268.31699999999995,
"QED": 0.7154785719218157
} | C12H20N4O3 | ['[4*]CC', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[9*]n1nc(C)c(N)c1C'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1nc(C)c(N)c1C', ['8', '9']]] |
COc1ccc(C2Nc3ccccc3C(=O)N2NS(=O)(=O)c2ccccc2)cc1OC | {
"ESOL (logS)": -8.470050600000002,
"LogP": 3.163800000000002,
"Molecular Weight": 439.49300000000017,
"QED": 0.6124868073003106
} | C22H21N3O5S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[13*]C1Nc2ccccc2C(=O)N1NS(=O)(=O)c1ccccc1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[13*]C1Nc2ccccc2C(=O)N1NS(=O)(=O)c1ccccc1', '[16*]c1ccc([16*])c([16*])c1', ['13', '16']]] |
CCSc1ccccc1[C@H](C)[NH2+]Cc1ccc([S@@](C)=O)cc1 | {
"ESOL (logS)": -9.013264000000001,
"LogP": 3.3606000000000016,
"Molecular Weight": 334.53000000000003,
"QED": 0.7878565091637342
} | C18H24NOS2+ | ['[4*]CC', '[11*]S[11*]', '[16*]c1ccccc1[16*]', '[4*][C@H]([8*])C', '[5*][NH2+][5*]', '[4*]C[8*]', '[16*]c1ccc([S@@](C)=O)cc1'] | [['[4*][C@H]([8*])C', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[4*]CC', '[11*]S[11*]', ['4', '11']], ['[4*][C@H]([8*])C', '[16*]c1ccccc1[16*]', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([S@@](C)=O)cc1', ['8', '16']], ['[11*]S[11*]', '[16*]c1ccccc1[16*]', ['11', '16']]] |
O=C(CN1CCCC1)Nc1ccccc1NC(=O)CN1CCCC1 | {
"ESOL (logS)": -7.038454400000001,
"LogP": 1.7552000000000003,
"Molecular Weight": 330.43200000000024,
"QED": 0.8340701951902119
} | C18H26N4O2 | ['[1*]C(=O)C[4*]', '[5*]N1CCCC1', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCC1', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']]] |
CCOC(=O)c1sc(NC(=O)/C=C/c2c(F)cccc2Cl)nc1C | {
"ESOL (logS)": -7.996416000000002,
"LogP": 4.072620000000002,
"Molecular Weight": 368.81700000000006,
"QED": 0.6376204958227382
} | C16H14ClFN2O3S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1nc(C)c([14*])s1', '[5*]N[5*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1c(F)cccc1Cl'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[14*]c1nc(C)c([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1nc(C)c([14*])s1', ['6', '14']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1c(F)cccc1Cl', ['7', '7']]] |
Cc1ccc(OCC(=O)OCc2c(C)noc2C)cc1 | {
"ESOL (logS)": -6.631782600000001,
"LogP": 2.722060000000001,
"Molecular Weight": 275.304,
"QED": 0.7850558437083442
} | C15H17NO4 | ['[16*]c1ccc(C)cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1c(C)noc1C'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1', ['3', '16']], ['[4*]C[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@@H]2OC(=O)C(=C)[C@@H]2CCCC)C[C@@H](O)[C@H](C)[C@@H]1O | {
"ESOL (logS)": -11.916926400000008,
"LogP": 6.687600000000009,
"Molecular Weight": 496.73200000000037,
"QED": 0.30441772733017575
} | C32H48O4 | ['[7*]=C1C[C@@H](O)[C@H](C)[C@H](O)C1=C', '[7*]=CC=[7*]', '[7*]=C1CCC[C@]2(C)[C@@H]([15*])CC[C@@H]12', '[8*]C[C@H]([8*])C', '[13*][C@@H]1OC(=O)C(=C)[C@@H]1[15*]', '[8*]CCCC'] | [['[7*]=C1C[C@@H](O)[C@H](C)[C@H](O)C1=C', '[7*]=CC=[7*]', ['7', '7']], ['[7*]=CC=[7*]', '[7*]=C1CCC[C@]2(C)[C@@H]([15*])CC[C@@H]12', ['7', '7']], ['[8*]C[C@H]([8*])C', '[13*][C@@H]1OC(=O)C(=C)[C@@H]1[15*]', ['8', '13']], ['[8*]C[C@H]([8*])C', '[7*]=C1CCC[C@]2(C)[C@@H]([15*])CC[C@@H]12', ['8', '15']], ['[8*]CCCC', '[13... |
Cc1cc2c(cc1C(O)C(=O)NC1CC1)OCCO2 | {
"ESOL (logS)": -3.9756951999999988,
"LogP": 1.0782199999999995,
"Molecular Weight": 263.29299999999995,
"QED": 0.8559467092889951
} | C14H17NO4 | ['[16*]c1cc2c(cc1C)OCCO2', '[1*]C(=O)C([8*])O', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(=O)C([8*])O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C(=O)C([8*])O', '[16*]c1cc2c(cc1C)OCCO2', ['8', '16']]] |
CNC(=O)c1cc(Cl)ccc1NC(=O)c1ccoc1C | {
"ESOL (logS)": -5.342468,
"LogP": 2.853320000000001,
"Molecular Weight": 292.72200000000004,
"QED": 0.9135447703395719
} | C14H13ClN2O3 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccoc1C'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1[16*]', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccoc1C', ['6', '16']]] |
O=C(c1ccccc1)N(/N=C/c1ccccc1O)C(=O)c1ccncc1 | {
"ESOL (logS)": -6.500676600000002,
"LogP": 3.103900000000002,
"Molecular Weight": 345.35800000000006,
"QED": 0.44735813163936516
} | C20H15N3O3 | ['[6*]C(=O)N(/N=C/c1ccccc1O)C([6*])=O', '[16*]c1ccccc1', '[16*]c1ccncc1'] | [['[6*]C(=O)N(/N=C/c1ccccc1O)C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[6*]C(=O)N(/N=C/c1ccccc1O)C([6*])=O', '[16*]c1ccncc1', ['6', '16']]] |
Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)Nc1cn[nH]c1 | {
"ESOL (logS)": -6.4502394,
"LogP": 3.1770400000000008,
"Molecular Weight": 329.79099999999994,
"QED": 0.7715430997115641
} | C16H16ClN5O | ['[9*]n1nc(C)c([16*])c1C', '[8*]C[8*]', '[16*]c1ccccc1Cl', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cn[nH]c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cn[nH]c1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1nc(C)c([16*])c1C', ['6', '16']], ['[8*]C[8*]', '[9*]n1nc(C)c([16*])c1C', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']]] |
CC(=O)S[C@]12CC[C@H](O)[C@H]1C(=O)NC2=O | {
"ESOL (logS)": -1.1816794,
"LogP": -0.5678000000000001,
"Molecular Weight": 229.257,
"QED": 0.5883743426506564
} | C9H11NO4S | ['[11*]SC(C)=O', '[15*][C@]12CC[C@H](O)[C@H]1C(=O)NC2=O'] | [['[11*]SC(C)=O', '[15*][C@]12CC[C@H](O)[C@H]1C(=O)NC2=O', ['11', '15']]] |
Cn1nnnc1SCc1cccc(C(=O)NCc2ccco2)c1 | {
"ESOL (logS)": -7.070188999999999,
"LogP": 2.0254,
"Molecular Weight": 329.38500000000005,
"QED": 0.6964653479518725
} | C15H15N5O2S | ['[14*]c1nnnn1C', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnnn1C', ['11', ... |
Oc1nc2cc3c(cc2cc1C(c1nnnn1C1CCCCC1)N1CCSCC1)OCCO3 | {
"ESOL (logS)": -7.0843596000000035,
"LogP": 3.341500000000001,
"Molecular Weight": 468.5830000000005,
"QED": 0.6179658775660459
} | C23H28N6O3S | ['[16*]c1cc2cc3c(cc2nc1O)OCCO3', '[4*]C([8*])[8*]', '[9*]n1nnnc1[14*]', '[15*]C1CCCCC1', '[5*]N1CCSCC1'] | [['[4*]C([8*])[8*]', '[5*]N1CCSCC1', ['4', '5']], ['[4*]C([8*])[8*]', '[9*]n1nnnc1[14*]', ['8', '14']], ['[4*]C([8*])[8*]', '[16*]c1cc2cc3c(cc2nc1O)OCCO3', ['8', '16']], ['[9*]n1nnnc1[14*]', '[15*]C1CCCCC1', ['9', '15']]] |
CCCCCCC(C)(O)/C(=C/B1OC(C)(C)C(C)(C)O1)CCC | {
"ESOL (logS)": -11.438137800000003,
"LogP": 5.065700000000005,
"Molecular Weight": 324.31400000000014,
"QED": 0.4754540164694328
} | C19H37BO3 | ['CCCCCCC(C)(O)/C(=C/B1OC(C)(C)C(C)(C)O1)CCC'] | [] |
Cc1coc2ccc(N3C[C@@]4(CN5CCC4CC5)OC3=O)cc12 | {
"ESOL (logS)": -4.244886400000001,
"LogP": 3.1622200000000014,
"Molecular Weight": 312.369,
"QED": 0.8112545967866551
} | C18H20N2O3 | ['[16*]c1ccc2occ(C)c2c1', '[10*]N1C[C@@]2(CN3CCC2CC3)OC1=O'] | [['[10*]N1C[C@@]2(CN3CCC2CC3)OC1=O', '[16*]c1ccc2occ(C)c2c1', ['10', '16']]] |
NC(=O)NCC(=O)Nc1ccc(SCc2cccnc2)cc1 | {
"ESOL (logS)": -7.0274342,
"LogP": 1.9807,
"Molecular Weight": 316.386,
"QED": 0.7098636682899391
} | C15H16N4O2S | ['[1*]C(N)=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']], ['[11*]S[11*]', '[16*]c1ccc([16*])cc1', ['11', '... |
Cc1cc(C(=O)NCC#Cc2ccc(N3CCNC3=O)cc2)c(C)o1 | {
"ESOL (logS)": -5.2125,
"LogP": 2.20754,
"Molecular Weight": 337.3790000000001,
"QED": 0.8434449014482444
} | C19H19N3O3 | ['[16*]c1cc(C)oc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC#Cc1ccc([16*])cc1', '[10*]N1CCNC1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC#Cc1ccc([16*])cc1', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(C)oc1C', ['6', '16']], ['[10*]N1CCNC1=O', '[4*]CC#Cc1ccc([16*])cc1', ['10', '16']]] |
Cc1cn2cc(C(F)(F)F)cc2c(C#Cc2cccc(Cl)c2)n1 | {
"ESOL (logS)": -4.753587200000002,
"LogP": 4.7147200000000025,
"Molecular Weight": 334.728,
"QED": 0.5439615773700598
} | C17H10ClF3N2 | ['[16*]c1cc2c(C#Cc3cccc(Cl)c3)nc(C)cn2c1', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[16*]c1cc2c(C#Cc3cccc(Cl)c3)nc(C)cn2c1', ['8', '16']]] |
C[C@@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1 | {
"ESOL (logS)": -3.1812840000000007,
"LogP": 3.147800000000001,
"Molecular Weight": 240.34999999999997,
"QED": 0.749222706002633
} | C16H20N2 | ['C[C@@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1'] | [] |
COc1cccc(CNC(=O)CCCCCn2c(=S)[nH]c3ccc(N4CCOCC4)cc3c2=O)c1 | {
"ESOL (logS)": -12.107211300000003,
"LogP": 3.7810900000000025,
"Molecular Weight": 496.63300000000027,
"QED": 0.3281044879989612
} | C26H32N4O4S | ['[3*]OC', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)CCCCC[8*]', '[9*]n1c(=S)[nH]c2ccc([16*])cc2c1=O', '[5*]N1CCOCC1'] | [['[1*]C(=O)CCCCC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCOCC1', '[9*]n1c(=S)[nH]c2ccc([16*])cc2c1=O', ['5', '16']], ['[1*]C(=O)CCCCC[8*]', '[9*]n1c(=S)[nH]c2ccc([16*])cc2c1=O', ['8', '9']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ... |
Cc1cccnc1CN1CC(F)C(OCc2nc3ncccc3[nH]2)C1 | {
"ESOL (logS)": -6.772882600000001,
"LogP": 2.4004200000000004,
"Molecular Weight": 341.39000000000004,
"QED": 0.7718098275519616
} | C18H20FN5O | ['[14*]c1ncccc1C', '[4*]C[8*]', '[5*]N1CC([15*])C(F)C1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1nc2ncccc2[nH]1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[5*]N1CC([15*])C(F)C1', ['3', '15']], ['[4*]C[8*]', '[5*]N1CC([15*])C(F)C1', ['4', '5']], ['[4*]C[8*]', '[14*]c1ncccc1C', ['8', '14']], ['[4*]C[8*]', '[14*]c1nc2ncccc2[nH]1', ['8', '14']]] |
CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)C(C)CN3CCOCC3)CC2)cc1 | {
"ESOL (logS)": -10.286999200000004,
"LogP": 0.500500000000003,
"Molecular Weight": 557.6910000000003,
"QED": 0.2388513683839355
} | C24H35N3O8S2 | ['[4*]CC#CC', '[3*]O[3*]', '[8*]CS(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCC([15*])([15*])CC1', '[6*]C(=O)NO', '[4*]CC(C)S([12*])(=O)=O', '[5*]N1CCOCC1'] | [['[3*]O[3*]', '[4*]CC#CC', ['3', '4']], ['[3*]O[3*]', '[8*]CS(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[4*]CC(C)S([12*])(=O)=O', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N1CCC([15*])([15*])CC1', '[4*]CC(C)S([12*])(=O)=O', ['5', '12']], ['[6*]C(=O)NO', '[5*]N1CCC([15*])([15*])CC1', ['6', '15']], ['[8*]CS(=O)(=O)c1ccc([16*])c... |
Cc1[nH]n(-c2ccccn2)c(=O)c1-c1ccc(F)cc1 | {
"ESOL (logS)": -4.4108554,
"LogP": 2.6751200000000006,
"Molecular Weight": 269.27899999999994,
"QED": 0.7772404388658518
} | C15H12FN3O | ['[9*]n1[nH]c(C)c([16*])c1=O', '[14*]c1ccccn1', '[16*]c1ccc(F)cc1'] | [['[9*]n1[nH]c(C)c([16*])c1=O', '[14*]c1ccccn1', ['9', '14']], ['[9*]n1[nH]c(C)c([16*])c1=O', '[16*]c1ccc(F)cc1', ['16', '16']]] |
CCNc1ccc(Cl)c(C(=O)NC(C)C(=O)NC)n1 | {
"ESOL (logS)": -5.4930244,
"LogP": 1.0311,
"Molecular Weight": 284.747,
"QED": 0.7541014038894378
} | C12H17ClN4O2 | ['[4*]CC', '[5*]N[5*]', '[14*]c1ccc(Cl)c([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]NC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]NC', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc(Cl)c([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccc(Cl)c([14*])n1', ['6', '14']]] |
CC(C)Oc1cc(C(=O)NC(C)c2nc3ccccc3o2)nn1C | {
"ESOL (logS)": -6.902791400000002,
"LogP": 2.839500000000001,
"Molecular Weight": 328.37200000000007,
"QED": 0.778557513940832
} | C17H20N4O3 | ['[4*]C(C)C', '[3*]O[3*]', '[14*]c1cc([14*])n(C)n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[14*]c1nc2ccccc2o1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc([14*])n(C)n1', ['3', '14']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])n(C)n1', ['6', '14']], ['[4*]C([8*])C', '[14*]c1nc2ccccc2o1', ['8', '14']]] |
CNC(=O)[C@@H](C)N1CCC23CCCCC2[C@@H]1Cc1ccc(OCc2cccc(F)c2)cc13 | {
"ESOL (logS)": -8.879228200000004,
"LogP": 4.5976000000000035,
"Molecular Weight": 436.5710000000001,
"QED": 0.7450244932088264
} | C27H33FN2O2 | ['[5*]NC', '[1*]C(=O)[C@H]([4*])C', '[5*]N1CCC23CCCCC2[C@@H]1Cc1ccc([16*])cc13', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)[C@H]([4*])C', '[5*]NC', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCC23CCCCC2[C@@H]1Cc1ccc([16*])cc13', ['3', '16']], ['[1*]C(=O)[C@H]([4*])C', '[5*]N1CCC23CCCCC2[C@@H]1Cc1ccc([16*])cc13', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
Cc1nn(C)c(C)c1CCn1cncc1-c1ccc2c(c1)CC(C)N2C | {
"ESOL (logS)": -6.8568706000000015,
"LogP": 3.5239400000000023,
"Molecular Weight": 349.48200000000014,
"QED": 0.7232817364324411
} | C21H27N5 | ['[16*]c1c(C)nn(C)c1C', '[8*]CC[8*]', '[9*]n1cncc1[14*]', '[16*]c1ccc2c(c1)CC(C)N2C'] | [['[8*]CC[8*]', '[9*]n1cncc1[14*]', ['8', '9']], ['[8*]CC[8*]', '[16*]c1c(C)nn(C)c1C', ['8', '16']], ['[9*]n1cncc1[14*]', '[16*]c1ccc2c(c1)CC(C)N2C', ['14', '16']]] |
COc1ccc([C@H]2C[C@@H]2COc2cc(NCc3ccc(C)nc3C)c(=O)n(C)n2)nc1 | {
"ESOL (logS)": -9.663220400000002,
"LogP": 2.9903400000000016,
"Molecular Weight": 421.50100000000015,
"QED": 0.5977919587502828
} | C23H27N5O3 | ['[3*]OC', '[14*]c1ccc([16*])cn1', '[15*][C@H]1C[C@@H]1[15*]', '[4*]C[8*]', '[3*]O[3*]', '[14*]c1cc([16*])c(=O)n(C)n1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(C)nc1C'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc([16*])c(=O)n(C)n1', ['3', '14']], ['[3*]OC', '[14*]c1ccc([16*])cn1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([16*])c(=O)n(C)n1', ['5', '16']], ['[4*]C[8*]', '[15*][C@H]1C[C@@H]1[15*]', ['8', '15']], ['[4*]C[8*]', '[... |
CCC(C)C(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1 | {
"ESOL (logS)": -6.3765498,
"LogP": 2.2443999999999997,
"Molecular Weight": 293.319,
"QED": 0.8419185564119144
} | C15H19NO5 | ['[1*]C(=O)C(C)CC', '[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', '[1*]C([6*])=O', '[3*]OC', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C(C)CC', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc([16*])cc([16*])c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cc([16*])cc([16*])c1', ['6', '16']]] |
Cc1ccncc1NC(=O)N1CCN(Cc2cccc(Cl)c2)CC1 | {
"ESOL (logS)": -6.071710800000002,
"LogP": 3.3931200000000024,
"Molecular Weight": 344.8460000000001,
"QED": 0.9280215268130706
} | C18H21ClN4O | ['[16*]c1cnccc1C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1cnccc1C', ['5', '16']], ['[4*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
COc1cc(NC(=O)N(C)C2CCCCCC2)ccc1NC(C)=O | {
"ESOL (logS)": -6.9565414000000025,
"LogP": 3.8401000000000023,
"Molecular Weight": 333.432,
"QED": 0.822489956663563
} | C18H27N3O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[15*]C1CCCCCC1', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N([5*])... |
c1ccc2[nH]c(-c3n[nH]c4cc(-c5ccncc5)ccc34)nc2c1 | {
"ESOL (logS)": -5.546323600000001,
"LogP": 4.1682000000000015,
"Molecular Weight": 311.34800000000007,
"QED": 0.513854391180514
} | C19H13N5 | ['[14*]c1nc2ccccc2[nH]1', '[14*]c1n[nH]c2cc([16*])ccc12', '[16*]c1ccncc1'] | [['[14*]c1nc2ccccc2[nH]1', '[14*]c1n[nH]c2cc([16*])ccc12', ['14', '14']], ['[14*]c1n[nH]c2cc([16*])ccc12', '[16*]c1ccncc1', ['16', '16']]] |
COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4cccnc4C)ccc3s1)CCNC2 | {
"ESOL (logS)": -11.823124600000003,
"LogP": 4.605520000000003,
"Molecular Weight": 507.6850000000003,
"QED": 0.286989979334664
} | C26H29N5O2S2 | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[14*]c1sc2c(c1[16*])CCNC2', '[14*]c1nc2cc([16*])ccc2s1', '[16*]c1cccnc1C'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1sc2c(c1[16*])CCNC2', ['5', '14']], ['[14*]c1nc2cc([16*])ccc2s1', '[14*]c1sc2c(c1[16*])CCNC2', ['14', '16']], ['[14*]c1nc2cc([1... |
COc1c(F)cc(NC(=O)NCCn2cnc3ccccc32)cc1F | {
"ESOL (logS)": -7.272513400000001,
"LogP": 3.144800000000002,
"Molecular Weight": 346.33700000000005,
"QED": 0.7457018981267699
} | C17H16F2N4O2 | ['[3*]OC', '[16*]c1cc(F)c([16*])c(F)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[9*]n1cnc2ccccc21'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc(F)c([16*])c(F)c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(F)c([16*])c(F)c1', ['5', '16']], ['[4*]CC[8*]', '[9*]n1cnc2ccccc21', ['8', '9']]] |
COc1ccccc1OC(C)C(=O)Nc1ccc(F)cc1 | {
"ESOL (logS)": -7.111086200000001,
"LogP": 3.2403000000000013,
"Molecular Weight": 289.306,
"QED": 0.9188670627988521
} | C16H16FNO3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']]] |
Clc1cccc(-c2cc3nc4c(c(NCc5ccco5)n3n2)CCCC4)c1 | {
"ESOL (logS)": -7.987118600000004,
"LogP": 5.133600000000004,
"Molecular Weight": 378.86300000000017,
"QED": 0.5342499141290386
} | C21H19ClN4O | ['[16*]c1cccc(Cl)c1', '[14*]c1cc2nc3c(c([14*])n2n1)CCCC3', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc2nc3c(c([14*])n2n1)CCCC3', ['5', '14']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[14*]c1cc2nc3c(c([14*])n2n1)CCCC3', '[16*]c1cccc(Cl)c1', ['14', '16']]] |
O=[N+]([O-])c1ccc(NCc2ccc3c(c2)OCCO3)c(Cl)c1 | {
"ESOL (logS)": -6.680383400000001,
"LogP": 3.6315000000000026,
"Molecular Weight": 320.73199999999997,
"QED": 0.6875138417752565
} | C15H13ClN2O4 | ['[16*]c1ccc([N+](=O)[O-])cc1Cl', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCCO2'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([N+](=O)[O-])cc1Cl', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCCO2', ['8', '16']]] |
COc1ccc(-c2ccccn2)cc1Br | {
"ESOL (logS)": -5.0429674,
"LogP": 3.519700000000001,
"Molecular Weight": 264.12199999999996,
"QED": 0.8274552164151467
} | C12H10BrNO | ['[3*]OC', '[16*]c1ccc([16*])c(Br)c1', '[14*]c1ccccn1'] | [['[3*]OC', '[16*]c1ccc([16*])c(Br)c1', ['3', '16']], ['[14*]c1ccccn1', '[16*]c1ccc([16*])c(Br)c1', ['14', '16']]] |
COc1cc([C@@H]2c3cc4c(cc3[C@@H](CCN(C)Cc3ccccn3)C3COC(=O)[C@@H]32)OCO4)cc(OC)c1O | {
"ESOL (logS)": -10.968381600000004,
"LogP": 4.073500000000004,
"Molecular Weight": 532.5930000000003,
"QED": 0.43046668154674533
} | C30H32N2O7 | ['[3*]OC', '[4*]CC[C@@H]1c2cc3c(cc2[C@@H](c2cc([16*])c(O)c([16*])c2)[C@H]2C(=O)OCC12)OCO3', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1ccccn1', '[3*]OC'] | [['[3*]OC', '[4*]CC[C@@H]1c2cc3c(cc2[C@@H](c2cc([16*])c(O)c([16*])c2)[C@H]2C(=O)OCC12)OCO3', ['3', '16']], ['[3*]OC', '[4*]CC[C@@H]1c2cc3c(cc2[C@@H](c2cc([16*])c(O)c([16*])c2)[C@H]2C(=O)OCC12)OCO3', ['3', '16']], ['[4*]CC[C@@H]1c2cc3c(cc2[C@@H](c2cc([16*])c(O)c([16*])c2)[C@H]2C(=O)OCC12)OCO3', '[5*]N([5*])C', ['4', '5'... |
CNC(=O)OCc1c(CO)nc(SC)n1C | {
"ESOL (logS)": -4.1017738,
"LogP": 0.49030000000000007,
"Molecular Weight": 245.304,
"QED": 0.7549731946230488
} | C9H15N3O3S | ['[5*]NC', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1nc([14*])n(C)c1[14*]', '[8*]CO', '[11*]SC'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]NC', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[14*]c1nc([14*])n(C)c1[14*]', ['8', '14']], ['[8*]CO', '[14*]c1nc([14*])n(C)c1[14*]', ['8', '14']], ['[11*]SC', '[14*]c1nc([14*])n(C)c1[14*]', ['11', '14']]] |
Cn1c(C(=O)NCCN2CCOCC2)cc2occc21 | {
"ESOL (logS)": -4.6483878,
"LogP": 0.8332999999999999,
"Molecular Weight": 277.32399999999996,
"QED": 0.89916741079502
} | C14H19N3O3 | ['[14*]c1cc2occc2n1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2occc2n1C', ['6', '14']]] |
CN(CCc1ccccc1)c1cnn(C)c(=O)c1Br | {
"ESOL (logS)": -5.933348199999999,
"LogP": 2.2217000000000002,
"Molecular Weight": 322.20599999999996,
"QED": 0.8662814019952484
} | C14H16BrN3O | ['[5*]N([5*])C', '[4*]CC[8*]', '[16*]c1ccccc1', '[16*]c1cnn(C)c(=O)c1Br'] | [['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[16*]c1cnn(C)c(=O)c1Br', ['5', '16']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(C)NC(=O)Nc1ccc(CNC(=O)NC2CCCCC2C)cc1 | {
"ESOL (logS)": -7.556617000000003,
"LogP": 3.594400000000002,
"Molecular Weight": 346.47500000000014,
"QED": 0.6569176919138636
} | C19H30N4O2 | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCCCC1C'] | [['[1*]C([1*])=O', '[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([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]... |
CC1CCc2cc(F)ccc2N1C(=O)CCC(=O)O | {
"ESOL (logS)": -4.9924268,
"LogP": 2.3582,
"Molecular Weight": 265.28399999999993,
"QED": 0.9123109325667177
} | C14H16FNO3 | ['[5*]N1c2ccc(F)cc2CCC1C', '[1*]C(=O)CCC(=O)O'] | [['[1*]C(=O)CCC(=O)O', '[5*]N1c2ccc(F)cc2CCC1C', ['1', '5']]] |
Cn1nc(C(=O)NCc2ccc(Cl)cc2)c2c1CCS(=O)(=O)C2 | {
"ESOL (logS)": -4.7866242,
"LogP": 1.4743999999999997,
"Molecular Weight": 353.8310000000002,
"QED": 0.9056999811766151
} | C15H16ClN3O3S | ['[14*]c1nn(C)c2c1CS(=O)(=O)CC2', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nn(C)c2c1CS(=O)(=O)CC2', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
CCc1nc2n(n1)CCCC2NC(=O)CCCNC(=O)c1ccco1 | {
"ESOL (logS)": -7.6382226,
"LogP": 1.5947999999999996,
"Molecular Weight": 345.4030000000001,
"QED": 0.7421396299989996
} | C17H23N5O3 | ['[8*]CC', '[5*]NC1CCCn2nc([14*])nc21', '[1*]C(=O)CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C(=O)CCC[4*]', '[5*]NC1CCCn2nc([14*])nc21', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[8*]CC', '[5*]NC1CCCn2nc([14*])nc21', ['8', '14']]] |
CCC(C)NC(=O)CNC(=O)c1ccc(C(F)(F)F)cc1 | {
"ESOL (logS)": -6.6306722,
"LogP": 2.3499,
"Molecular Weight": 302.296,
"QED": 0.8769322677093803
} | C14H17F3N2O2 | ['[4*]C(C)CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
C=C(C)[C@H]1C(=O)c2c3c(cc4c5c(n1c24)[C@@]1(C)C(CC[C@H]2[C@](C)(/C=C/C=C(\OC)C(=O)NC(C)(C)C)[C@@H](O)CC[C@@]21C)C5)C1=CC(C)(C)OC(C)(C)C1C3 | {
"ESOL (logS)": -13.3061684,
"LogP": 9.106400000000004,
"Molecular Weight": 735.0219999999998,
"QED": 0.13854089822072582
} | C47H62N2O5 | ['[7*]=C[C@]1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CCC1Cc3c(n4c5c(c6c(cc35)C3=CC(C)(C)OC(C)(C)C3C6)C(=O)[C@@H]4C(=C)C)[C@@]12C', '[7*]=CC=[7*]', '[1*]C(=O)C(=[7*])OC', '[5*]N[5*]', '[4*]C(C)(C)C'] | [['[1*]C(=O)C(=[7*])OC', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[7*]=C[C@]1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CCC1Cc3c(n4c5c(c6c(cc35)C3=CC(C)(C)OC(C)(C)C3C6)C(=O)[C@@H]4C(=C)C)[C@@]12C', '[7*]=CC=[7*]', ['7', '7']], ['[7*]=CC=[7*]', '[1*]C(=O)C(=[7*])OC', ['7', '7']]] |
CC[C@H](C)[C@H](NC(=O)N1CCC2(CC1)C(=O)N(c1cccc(F)c1)C2c1ccc(Cl)cc1)C(=O)OC | {
"ESOL (logS)": -10.265575600000004,
"LogP": 4.946500000000005,
"Molecular Weight": 516.0130000000001,
"QED": 0.43605950070345867
} | C27H31ClFN3O4 | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC2(CC1)C(=O)N([10*])C2[13*]', '[16*]c1cccc(F)c1', '[16*]c1ccc(Cl)cc1', '[3*]OC'] | [['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC2(CC1)C(=O)N([10*])C2[13*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC2(CC1)C(=O)N([10*])C2[13*]', '[16*]c1cccc(F)c1', ['10', '16']], ['[5*]N... |
Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCC(C)CC4)cnc32)cc1 | {
"ESOL (logS)": -4.8426306,
"LogP": 1.544119999999999,
"Molecular Weight": 366.4250000000001,
"QED": 0.701875416167806
} | C19H22N6O2 | ['[16*]c1ccc(C)cc1', '[9*]n1cnc2c(nnn2[9*])c1=O', '[1*]C(=O)C[8*]', '[5*]N1CCC(C)CC1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC(C)CC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2c(nnn2[9*])c1=O', ['8', '9']], ['[9*]n1cnc2c(nnn2[9*])c1=O', '[16*]c1ccc(C)cc1', ['9', '16']]] |
Cc1ccc(C2CNN=C2S(=O)(=O)Cc2nnc(N)o2)cc1 | {
"ESOL (logS)": -3.755022,
"LogP": 0.57552,
"Molecular Weight": 321.3620000000001,
"QED": 0.8468197342549626
} | C13H15N5O3S | ['[16*]c1ccc(C)cc1', '[8*]CS(=O)(=O)C1=NNCC1[15*]', '[14*]c1nnc(N)o1'] | [['[8*]CS(=O)(=O)C1=NNCC1[15*]', '[14*]c1nnc(N)o1', ['8', '14']], ['[8*]CS(=O)(=O)C1=NNCC1[15*]', '[16*]c1ccc(C)cc1', ['15', '16']]] |
CCn1c2ccccc2c2cc(/C=N/n3c(C)nnc3C)ccc21 | {
"ESOL (logS)": -6.157967400000001,
"LogP": 3.9049400000000025,
"Molecular Weight": 317.3960000000001,
"QED": 0.5379545741713032
} | C19H19N5 | ['[8*]CC', '[9*]n1c2ccccc2c2cc(/C=N/n3c(C)nnc3C)ccc21'] | [['[8*]CC', '[9*]n1c2ccccc2c2cc(/C=N/n3c(C)nnc3C)ccc21', ['8', '9']]] |
CCOc1ccccc1NC(=O)COc1ncnc2oc(C)c(C)c12 | {
"ESOL (logS)": -7.985654600000002,
"LogP": 3.255840000000002,
"Molecular Weight": 341.36700000000013,
"QED": 0.7404368078744427
} | C18H19N3O4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[14*]c1ncnc2oc(C)c(C)c12'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncnc2oc(C)c(C)c12', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']]] |
Cc1cc(C)c(NC(=O)CCNC(=O)C(C)(C)C)c(C)c1 | {
"ESOL (logS)": -6.291262200000001,
"LogP": 3.1027600000000017,
"Molecular Weight": 290.407,
"QED": 0.8948853258551681
} | C17H26N2O2 | ['[16*]c1c(C)cc(C)cc1C', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C(=O)C(C)(C)C'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c(C)cc(C)cc1C', ['5', '16']]] |
Cc1cc(NCCN(C)C)n2ncc(-c3ccccc3)c2n1 | {
"ESOL (logS)": -6.662696600000001,
"LogP": 2.6782200000000005,
"Molecular Weight": 295.39000000000004,
"QED": 0.7858535550052036
} | C17H21N5 | ['[14*]c1cc(C)nc2c([16*])cnn12', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N(C)C', '[16*]c1ccccc1'] | [['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)nc2c([16*])cnn12', ['5', '14']], ['[14*]c1cc(C)nc2c([16*])cnn12', '[16*]c1ccccc1', ['16', '16']]] |
O=C(Nc1ccc(NCCCO)nc1)c1ccc2c(c1)OCO2 | {
"ESOL (logS)": -6.8108868000000005,
"LogP": 1.8568999999999998,
"Molecular Weight": 315.32900000000006,
"QED": 0.7046618577339976
} | C16H17N3O4 | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[5*]N[5*]', '[4*]CCCO', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCO2', ['6', '16']]] |
O=C1C(=O)N(Cc2ccccc2F)c2cccc(Br)c21 | {
"ESOL (logS)": -5.349843800000001,
"LogP": 3.317700000000002,
"Molecular Weight": 334.144,
"QED": 0.7904209905197118
} | C15H9BrFNO2 | ['[8*]CN1C(=O)C(=O)c2c(Br)cccc21', '[16*]c1ccccc1F'] | [['[8*]CN1C(=O)C(=O)c2c(Br)cccc21', '[16*]c1ccccc1F', ['8', '16']]] |
CCn1nnc2cc(C(=O)NCc3cn(-c4ccccc4)nn3)ccc21 | {
"ESOL (logS)": -6.4017654,
"LogP": 1.9619,
"Molecular Weight": 347.38200000000006,
"QED": 0.5958897329844174
} | C18H17N7O | ['[8*]CC', '[9*]n1nnc2cc([16*])ccc21', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[9*]n1cc([14*])nn1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1nnc2cc([16*])ccc21', ['6', '16']], ['[8*]CC', '[9*]n1nnc2cc([16*])ccc21', ['8', '9']], ['[4*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '14']], ['[9*]n1cc([14*])nn1', '[16*]c1ccccc1', ['9', '16']]] |
Cc1ccc(CN(C(=O)COc2cccnc2)C2CCCC2)s1 | {
"ESOL (logS)": -8.459892200000002,
"LogP": 3.801720000000003,
"Molecular Weight": 330.45300000000015,
"QED": 0.8088426187571284
} | C18H22N2O2S | ['[14*]c1ccc(C)s1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1cccnc1', '[15*]C1CCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccnc1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CCCC1', ['5', '15']], ['[4*]C[8*]', '[14*]c1ccc(C)s1', ['8', '14']]] |
COC(=O)[C@@]1(C)C[C@@H]1[C@@H](NC(=O)[C@@]1(C)C[C@@H]1[C@@H](NC(=O)[C@@]1(C)C[C@@H]1[C@@H](NC(=O)[C@@]1(C)C[C@@H]1[C@@H](NC(=O)OCc1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1 | {
"ESOL (logS)": -24.0956648,
"LogP": 9.504399999999999,
"Molecular Weight": 915.1440000000002,
"QED": 0.06396829297083033
} | C57H62N4O7 | ['[3*]OC', '[1*]C([6*])=O', '[15*][C@H]1C[C@@]1([15*])C', '[4*]C([8*])[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*][C@H]1C[C@@]1([15*])C', '[4*]C([8*])[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*][C@H]1C[C@@]1([15*])C', '[4*]C([8*])[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*][C@H]1C[C@@]1([15*])C', '[4*]C([8*])[8*]', '[5*]N... | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C([8*])[8*]'... |
COc1ccc(C2CCN(Cc3cccnc3)CC2O)cc1 | {
"ESOL (logS)": -5.8575712,
"LogP": 2.4406,
"Molecular Weight": 298.38599999999997,
"QED": 0.9415090765704069
} | C18H22N2O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N1CCC([15*])C(O)C1', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCC([15*])C(O)C1', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']], ['[5*]N1CCC([15*])C(O)C1', '[16*]c1ccc([16*])cc1', ['15', '16']]] |
CC(C)Oc1cc(F)cc(C(=O)NNS(=O)(=O)c2ccccc2F)c1 | {
"ESOL (logS)": -7.6767764000000005,
"LogP": 2.3753,
"Molecular Weight": 370.37700000000007,
"QED": 0.7649167664615053
} | C16H16F2N2O4S | ['[4*]C(C)C', '[3*]O[3*]', '[16*]c1cc([16*])cc(F)c1', '[6*]C(=O)NNS(=O)(=O)c1ccccc1F'] | [['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc([16*])cc(F)c1', ['3', '16']], ['[6*]C(=O)NNS(=O)(=O)c1ccccc1F', '[16*]c1cc([16*])cc(F)c1', ['6', '16']]] |
CCCCNc1nc(Nc2ccccc2)nc(Nc2ccc(Nc3c4ccc(Cl)cc4nc4ccc(OC)cc34)cc2)n1 | {
"ESOL (logS)": -16.253951800000003,
"LogP": 8.677800000000001,
"Molecular Weight": 591.1190000000001,
"QED": 0.08695847619816943
} | C33H31ClN8O | ['[4*]CCCC', '[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', '[5*]N[5*]', '[16*]c1ccccc1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[16*]c1ccc2nc3cc(Cl)ccc3c([16*])c2c1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc2nc3cc(Cl)ccc3c([16*])c2c1', ['3', '16']], ['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '... |
Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)CCC4=O)sc23)c1CN1CCNC[C@@H]1C | {
"ESOL (logS)": -8.824556000000005,
"LogP": 4.367820000000004,
"Molecular Weight": 483.0370000000004,
"QED": 0.5469467771937125
} | C25H27ClN4O2S | ['[16*]c1cc(Cl)cc(C)c1[16*]', '[14*]c1cc2nccc([16*])c2s1', '[8*]C[8*]', '[10*]N1C(=O)CCC1=O', '[4*]C[8*]', '[5*]N1CCNC[C@@H]1C'] | [['[4*]C[8*]', '[5*]N1CCNC[C@@H]1C', ['4', '5']], ['[8*]C[8*]', '[10*]N1C(=O)CCC1=O', ['8', '10']], ['[8*]C[8*]', '[14*]c1cc2nccc([16*])c2s1', ['8', '14']], ['[4*]C[8*]', '[16*]c1cc(Cl)cc(C)c1[16*]', ['8', '16']], ['[16*]c1cc(Cl)cc(C)c1[16*]', '[14*]c1cc2nccc([16*])c2s1', ['16', '16']]] |
CC(=O)c1cccc(NC(=O)c2ccc(OCc3c(C)noc3C)cc2)c1 | {
"ESOL (logS)": -8.8682504,
"LogP": 4.325340000000003,
"Molecular Weight": 364.40100000000007,
"QED": 0.6586715809364297
} | C21H20N2O4 | ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1c(C)noc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1... |
CCCN(CCC)CC(O)COc1cc2oc3cc(OCC(O)CN(CCC)CCC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C | {
"ESOL (logS)": -25.159632000000006,
"LogP": 7.401200000000011,
"Molecular Weight": 724.9800000000001,
"QED": 0.06732723906185235
} | C42H64N2O8 | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]CCC', '[4*]CC(O)C[4*]', '[3*]O[3*]', '[16*]c1cc2oc3cc([16*])c([16*])c(O)c3c(=O)c2c([16*])c1[16*]', '[3*]O[3*]', '[4*]CC(O)C[4*]', '[5*]N([5*])[5*]', '[4*]CCC', '[4*]CCC', '[3*]OC', '[7*]=CC[8*]', '[7*]=C(C)C', '[7*]=CC[8*]', '[7*]=C(C)C'] | [['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc2oc3cc([16*])c([16*])c(O)c3c(=O)c2c([16*])c1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc2oc3cc([16*])c([16*])c(O)c3c(=O)c2c([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc2oc3cc([16*])c([16*])c(O)c3c... |
Cc1cccc(CN2CCN(C(=O)CCn3cnnn3)CC2)c1 | {
"ESOL (logS)": -5.544329200000001,
"LogP": 0.7160199999999997,
"Molecular Weight": 314.3930000000001,
"QED": 0.8132128079989087
} | C16H22N6O | ['[16*]c1cccc(C)c1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[1*]C(=O)CC[8*]', '[9*]n1cnnn1'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C(=O)CC[8*]', '[9*]n1cnnn1', ['8', '9']], ['[4*]C[8*]', '[16*]c1cccc(C)c1', ['8', '16']]] |
COCCC(=O)N1CC(S(=O)(=O)c2ccc(F)cc2)C1 | {
"ESOL (logS)": -5.677722800000001,
"LogP": 0.8467,
"Molecular Weight": 301.33900000000006,
"QED": 0.7563393769660735
} | C13H16FNO4S | ['[3*]OC', '[1*]C(=O)CC[4*]', '[5*]N1CC(S(=O)(=O)c2ccc(F)cc2)C1'] | [['[1*]C(=O)CC[4*]', '[5*]N1CC(S(=O)(=O)c2ccc(F)cc2)C1', ['1', '5']], ['[3*]OC', '[1*]C(=O)CC[4*]', ['3', '4']]] |
CN1C(=O)CCC(C(=O)NCC2CCCO2)C1c1ccccc1 | {
"ESOL (logS)": -5.6892052,
"LogP": 1.8912999999999993,
"Molecular Weight": 316.40099999999995,
"QED": 0.9226852939819985
} | C18H24N2O3 | ['[13*]C1C([15*])CCC(=O)N1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*]C1C([15*])CCC(=O)N1C', ['6', '15']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[13*]C1C([15*])CCC(=O)N1C', '[16*]c1ccccc1', ['13', '16']]] |
CCOC(=O)/C=C(C)/C=C/CC(C)CCC(SCC)C(C)C | {
"ESOL (logS)": -13.357328200000005,
"LogP": 5.636100000000006,
"Molecular Weight": 326.54600000000005,
"QED": 0.2792415249542355
} | C19H34O2S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C=[7*]', '[7*]=CC(=[7*])C', '[4*]C(CCC(C)CC=[7*])C(C)C', '[11*]S[11*]', '[4*]CC'] | [['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]C(CCC(C)CC=[7*])C(C)C', '[11*]S[11*]', ['4', '11']], ['[4*]CC', '[11*]S[11*]', ['4', '11']], ['[1*]C(=O)C=[7*]', '[7*]=CC(=[7*])C', ['7', '7']], ['[7*]=CC(=[7*])C', '[4*]C(CCC(C)CC=[7*])C(C)C', ['7', '7']]] |
CCOC(=O)c1nn(C)c2c1-c1[nH]nc(O)c1CC2 | {
"ESOL (logS)": -2.9164608,
"LogP": 0.7910999999999999,
"Molecular Weight": 262.269,
"QED": 0.7804317432324044
} | C12H14N4O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1nn(C)c2c1-c1[nH]nc(O)c1CC2'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1nn(C)c2c1-c1[nH]nc(O)c1CC2', ['6', '14']]] |
CCOC(=O)c1cn2c(c1O)C(=O)N(Cc1cccc(F)c1)CC2 | {
"ESOL (logS)": -5.8287172,
"LogP": 2.1654999999999998,
"Molecular Weight": 332.3310000000001,
"QED": 0.8711711024346468
} | C17H17FN2O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[10*]N1CCn2cc([16*])c(O)c2C1=O', '[8*]C[8*]', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[10*]N1CCn2cc([16*])c(O)c2C1=O', ['6', '16']], ['[8*]C[8*]', '[10*]N1CCn2cc([16*])c(O)c2C1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
Cc1c(C#N)nnn1-c1ccc(OCC(C)C)cc1 | {
"ESOL (logS)": -5.6229018,
"LogP": 2.4822000000000006,
"Molecular Weight": 256.309,
"QED": 0.8426210691712964
} | C14H16N4O | ['[9*]n1nnc(C#N)c1C', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC(C)C'] | [['[3*]O[3*]', '[4*]CC(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[9*]n1nnc(C#N)c1C', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CCn1nnc2c1CCN(S(C)(=O)=O)C2COCc1ccccc1 | {
"ESOL (logS)": -6.9221208,
"LogP": 1.3735999999999995,
"Molecular Weight": 350.4440000000001,
"QED": 0.7863598697726416
} | C16H22N4O3S | ['[8*]CC', '[4*]CC1c2nnn([9*])c2CCN1[5*]', '[12*]S(C)(=O)=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC1c2nnn([9*])c2CCN1[5*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]CC1c2nnn([9*])c2CCN1[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[8*]CC', '[4*]CC1c2nnn([9*])c2CCN1[5*]', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
NS(=O)(=O)c1cccc(C(=O)NCC(O)CN2CCc3ccccc3C2)c1 | {
"ESOL (logS)": -6.471047400000001,
"LogP": 0.4830000000000003,
"Molecular Weight": 389.47700000000015,
"QED": 0.665287362284662
} | C19H23N3O4S | ['[16*]c1cccc(S(N)(=O)=O)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(O)C[4*]', '[5*]N1CCc2ccccc2C1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC(O)C[4*]', '[5*]N1CCc2ccccc2C1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(S(N)(=O)=O)c1', ['6', '16']]] |
Cc1ccc(N2CCC3(CC2)CNC(=O)CO3)nn1 | {
"ESOL (logS)": -1.9807051999999996,
"LogP": 0.27041999999999994,
"Molecular Weight": 262.313,
"QED": 0.7866276455386432
} | C13H18N4O2 | ['[14*]c1ccc(C)nn1', '[5*]N1CCC2(CC1)CNC(=O)CO2'] | [['[5*]N1CCC2(CC1)CNC(=O)CO2', '[14*]c1ccc(C)nn1', ['5', '14']]] |
CC(C)NCCC(=O)Nc1sc2c(c1-c1nc3c(-c4ccncc4)cccc3s1)CCNC2 | {
"ESOL (logS)": -10.508718800000002,
"LogP": 5.0591000000000035,
"Molecular Weight": 477.6590000000002,
"QED": 0.3467868235423995
} | C25H27N5OS2 | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[14*]c1sc2c(c1[16*])CCNC2', '[14*]c1nc2c([16*])cccc2s1', '[16*]c1ccncc1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1sc2c(c1[16*])CCNC2', ['5', '14']], ['[14*]c1nc2c([16*])cccc2s1', '[14*]c1sc2c(c1[16*])CCNC2', ['14', '16']], ['[14*]c1nc2c([16*])cccc2s1', '[16*]c1ccncc1', ['16', '1... |
CCN(CCO)C(=O)c1nc(N2CCCC2)ncc1Cl | {
"ESOL (logS)": -5.7426968,
"LogP": 1.1845999999999994,
"Molecular Weight": 298.774,
"QED": 0.8839505960958378
} | C13H19ClN4O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CCO', '[1*]C([6*])=O', '[14*]c1ncc(Cl)c([14*])n1', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N1CCCC1', '[14*]c1ncc(Cl)c([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ncc(Cl)c([14*])n1', ['6', '14']]] |
Cc1ccc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)Nc2ccc(Br)cc2)cc1C | {
"ESOL (logS)": -12.703746200000003,
"LogP": 6.3278400000000055,
"Molecular Weight": 551.4850000000001,
"QED": 0.3058058486859493
} | C28H31BrN4O3 | ['[16*]c1ccc(C)c(C)c1', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCCC1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(Br)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc(C)c(C)c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCCC1', ['4', ... |
O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](Cc1ccccc1)C[C@H](O)CNS(=O)(=O)c1ccccc1C(F)(F)F | {
"ESOL (logS)": -12.256085000000002,
"LogP": 3.368100000000002,
"Molecular Weight": 562.6100000000004,
"QED": 0.3025902393004545
} | C28H29F3N2O5S | ['[1*]C(=O)[C@H](C[8*])C[C@H](O)C[4*]', '[5*]N[C@H]1c2ccccc2C[C@H]1O', '[16*]c1ccccc1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1[16*]', '[8*]C(F)(F)F'] | [['[1*]C(=O)[C@H](C[8*])C[C@H](O)C[4*]', '[5*]N[C@H]1c2ccccc2C[C@H]1O', ['1', '5']], ['[1*]C(=O)[C@H](C[8*])C[C@H](O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1[16*]', ['5', '12']], ['[1*]C(=O)[C@H](C[8*])C[C@H](O)C[4*]', '[16*]c1ccccc1', ['8', '16']], ['[8*]C(F)(F)F', '[12*]S(=O)(=O)c1ccccc... |
CCO[C@@H]1C[C@@H](N(C)c2ccc(C(=O)NC)n[nH+]2)C1(CC)CC | {
"ESOL (logS)": -7.738398,
"LogP": 1.6752999999999993,
"Molecular Weight": 321.44500000000016,
"QED": 0.8293819862040008
} | C17H29N4O2+ | ['[4*]CC', '[3*]O[3*]', '[15*][C@@H]1C[C@@H]([15*])C1([15*])[15*]', '[5*]N([5*])C', '[14*]c1ccc([14*])[nH+]n1', '[1*]C([6*])=O', '[5*]NC', '[8*]CC', '[8*]CC'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[15*][C@@H]1C[C@@H]([15*])C1([15*])[15*]', ['3', '15']], ['[5*]N([5*])C', '[14*]c1ccc([14*])[nH+]n1', ['5', '14']], ['[5*]N([5*])C', '[15*][C@@H]1C[C@@H]([15*])C1([15*])[15*]', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1ccc([14*]... |
COc1ccc(-c2nnn(Cc3ccccc3F)n2)cc1 | {
"ESOL (logS)": -5.8303658,
"LogP": 2.5361000000000002,
"Molecular Weight": 284.294,
"QED": 0.7384881762478825
} | C15H13FN4O | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[9*]n1nnc([14*])n1', '[8*]C[8*]', '[16*]c1ccccc1F'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]C[8*]', '[9*]n1nnc([14*])n1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1F', ['8', '16']], ['[9*]n1nnc([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cn1nc(-c2ccc(CN[C@@H]3CCc4ccc(O)cc43)cc2)c2cnc(NCCCN3CCCC3)nc21 | {
"ESOL (logS)": -11.638215400000004,
"LogP": 4.410800000000004,
"Molecular Weight": 497.6470000000004,
"QED": 0.2951390363439035
} | C29H35N7O | ['[14*]c1ncc2c([14*])nn(C)c2n1', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[C@@H]1CCc2ccc(O)cc21', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCCC1'] | [['[4*]C[8*]', '[5*]N[C@@H]1CCc2ccc(O)cc21', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCCC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc2c([14*])nn(C)c2n1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1ncc2c([14*])nn(C)c2n1', '[16*]c1ccc([16*])cc1', ['14', ... |
CCC[C@H](NC(=O)/C(C#N)=C/c1ccc(O)cc1)c1ccccc1 | {
"ESOL (logS)": -8.429201800000001,
"LogP": 3.956780000000003,
"Molecular Weight": 320.392,
"QED": 0.6248553196454253
} | C20H20N2O2 | ['[4*][C@H]([8*])CCC', '[5*]N[5*]', '[1*]C(=O)C(=[7*])C#N', '[7*]=Cc1ccc(O)cc1', '[16*]c1ccccc1'] | [['[1*]C(=O)C(=[7*])C#N', '[5*]N[5*]', ['1', '5']], ['[4*][C@H]([8*])CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C(=[7*])C#N', '[7*]=Cc1ccc(O)cc1', ['7', '7']], ['[4*][C@H]([8*])CCC', '[16*]c1ccccc1', ['8', '16']]] |
NCc1cccc(-c2cccc(C(=O)Nc3ccccc3CC(=O)O)c2)c1 | {
"ESOL (logS)": -8.4443316,
"LogP": 3.6917000000000018,
"Molecular Weight": 360.4130000000001,
"QED": 0.6249524723533132
} | C22H20N2O3 | ['[8*]CN', '[16*]c1cccc([16*])c1', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[8*]CC(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]CN', '[16*]c1cccc([16*])c1', ['8', '16']], ['[8*]CC(=O)O', '[16*]c1ccccc1[16*]', ['8', '16']], ['[16*]c1cccc([16*])c1', '[16*]c1cccc([16*])c1', ['16', '16']]] |
COC(=O)c1ccc(C[S@](=O)c2cc(C)ccc2C)nc1 | {
"ESOL (logS)": -6.1764638000000005,
"LogP": 2.792840000000001,
"Molecular Weight": 303.38300000000004,
"QED": 0.8150224817885042
} | C16H17NO3S | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', '[8*]C[S@](=O)c1cc(C)ccc1C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[8*]C[S@](=O)c1cc(C)ccc1C', '[14*]c1ccc([16*])cn1', ['8', '14']]] |
CN1CCN(C2=Nc3ccccc3Sc3ncccc32)CC1 | {
"ESOL (logS)": -3.2439382000000014,
"LogP": 2.871900000000001,
"Molecular Weight": 310.4260000000001,
"QED": 0.7487132735998258
} | C17H18N4S | ['CN1CCN(C2=Nc3ccccc3Sc3ncccc32)CC1'] | [] |
CC1(C)c2cc(OCC3CC(O)CN3)ccc2C(=O)c2c1oc1ccccc21 | {
"ESOL (logS)": -6.083089000000002,
"LogP": 3.404700000000002,
"Molecular Weight": 377.4400000000001,
"QED": 0.7319578403486142
} | C23H23NO4 | ['[16*]c1ccc2c(c1)C(C)(C)c1oc3ccccc3c1C2=O', '[3*]O[3*]', '[4*]C[8*]', '[13*]C1CC(O)CN1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)C(C)(C)c1oc3ccccc3c1C2=O', ['3', '16']], ['[4*]C[8*]', '[13*]C1CC(O)CN1', ['8', '13']]] |
CCn1ncc(C(=O)NC(C)c2cc(C)sc2C)c1C(F)(F)F | {
"ESOL (logS)": -7.188836200000002,
"LogP": 4.091140000000003,
"Molecular Weight": 345.39,
"QED": 0.9071016219255233
} | C15H18F3N3OS | ['[8*]CC', '[9*]n1ncc([16*])c1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1cc(C)sc1C', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1[14*]', ['6', '16']], ['[8*]CC', '[9*]n1ncc([16*])c1[14*]', ['8', '9']], ['[8*]C(F)(F)F', '[9*]n1ncc([16*])c1[14*]', ['8', '14']], ['[4*]C([8*])C', '[16*]c1cc(C)sc1C', ['8', '16']]] |
Cc1ccc(CC(=O)N2CCCC(n3cccn3)C2)s1 | {
"ESOL (logS)": -5.2656134,
"LogP": 2.6592200000000012,
"Molecular Weight": 289.404,
"QED": 0.8710064319446149
} | C15H19N3OS | ['[14*]c1ccc(C)s1', '[1*]C(=O)C[8*]', '[5*]N1CCCC([15*])C1', '[9*]n1cccn1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C(=O)C[8*]', '[14*]c1ccc(C)s1', ['8', '14']], ['[9*]n1cccn1', '[5*]N1CCCC([15*])C1', ['9', '15']]] |
CC(=O)c1nnc2scc(-c3ccc(C)c(Cl)c3)n12 | {
"ESOL (logS)": -5.080929200000002,
"LogP": 3.622220000000002,
"Molecular Weight": 291.763,
"QED": 0.6775353411052178
} | C13H10ClN3OS | ['[6*]C(C)=O', '[14*]c1csc2nnc([14*])n12', '[16*]c1ccc(C)c(Cl)c1'] | [['[6*]C(C)=O', '[14*]c1csc2nnc([14*])n12', ['6', '14']], ['[14*]c1csc2nnc([14*])n12', '[16*]c1ccc(C)c(Cl)c1', ['14', '16']]] |
O=C1c2ccccc2C(=O)N1CCc1ccc(OCCCc2nn[nH]n2)cc1 | {
"ESOL (logS)": -8.9294048,
"LogP": 2.05,
"Molecular Weight": 377.40400000000005,
"QED": 0.47622526724431424
} | C20H19N5O3 | ['[10*]N1C(=O)c2ccccc2C1=O', '[8*]CC[8*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CCC[8*]', '[14*]c1nn[nH]n1'] | [['[3*]O[3*]', '[4*]CCC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]CC[8*]', '[10*]N1C(=O)c2ccccc2C1=O', ['8', '10']], ['[4*]CCC[8*]', '[14*]c1nn[nH]n1', ['8', '14']], ['[8*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCN1CCc2nc(NC(=O)Cc3csc(C)n3)sc2C1 | {
"ESOL (logS)": -5.891594400000001,
"LogP": 2.46722,
"Molecular Weight": 322.45900000000006,
"QED": 0.9392919403351134
} | C14H18N4OS2 | ['[4*]CC', '[5*]N1CCc2nc([14*])sc2C1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1csc(C)n1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N1CCc2nc([14*])sc2C1', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCc2nc([14*])sc2C1', ['5', '14']], ['[1*]C(=O)C[8*]', '[14*]c1csc(C)n1', ['8', '14']]] |
CON(C)C(=O)[C@H](C)N(Cc1ccccc1)Cc1ccccc1 | {
"ESOL (logS)": -8.7101336,
"LogP": 3.097100000000001,
"Molecular Weight": 312.41299999999995,
"QED": 0.7365880773731732
} | C19H24N2O2 | ['[4*][C@@H](C)C(=O)N(C)OC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*][C@@H](C)C(=O)N(C)OC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
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