smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cc1ccc(-c2cn(-c3ccc(O)c(C(=O)Nc4cccc(C(F)(F)F)c4)c3)nn2)cc1 | {
"ESOL (logS)": -8.344370400000003,
"LogP": 5.219420000000003,
"Molecular Weight": 438.40900000000005,
"QED": 0.45793754050548
} | C23H17F3N4O2 | ['[16*]c1ccc(C)cc1', '[9*]n1cc([14*])nn1', '[16*]c1ccc(O)c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(O)c([16*])c1', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']], ['[9*]n1cc([14*])nn1', '[16*]c1ccc(O)c([16*])c1', ['9', '16']], ['[9*]n1cc([14*])nn1', '[16*]c1ccc(C)cc1', ['... |
CCN(Cc1ccccc1)CC(O)COC(c1ccc(OC)cc1)c1ccc(OC)cc1 | {
"ESOL (logS)": -13.980960800000002,
"LogP": 4.6928000000000045,
"Molecular Weight": 435.56400000000014,
"QED": 0.44719658096890263
} | C27H33NO4 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[4*]CC(O)C[4*]', '[3*]O[3*]', '[4*]C([8*])[8*]', '[16*]c1ccc([16*])cc1', '[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C([8*])[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(O)C[4*]', '[5*]N([5*])[5*]', ['4... |
O=S(=O)(Nc1ccccc1N1CCOCC1)c1cccc(F)c1 | {
"ESOL (logS)": -6.1073586,
"LogP": 2.4631000000000007,
"Molecular Weight": 336.388,
"QED": 0.9317444564936956
} | C16H17FN2O3S | ['[12*]S(=O)(=O)c1cccc(F)c1', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[5*]N1CCOCC1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc(F)c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N1CCOCC1', '[16*]c1ccccc1[16*]', ['5', '16']]] |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)... | {
"ESOL (logS)": -104.83121839999978,
"LogP": -16.222100000000257,
"Molecular Weight": 4311.7969999999905,
"QED": 0.009560253167303174
} | C196H289N55O56 | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[14*]c1c[nH]cn1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCN=C(N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@... | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCN=C(N)N', '[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', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CO', '[5*... |
C=C(CO)[C@@H]1CC[C@]2(C)[C@@H](OS(=O)(=O)O)C[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OS(=O)(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 | {
"ESOL (logS)": -10.998887000000003,
"LogP": 5.622200000000006,
"Molecular Weight": 618.8550000000001,
"QED": 0.25472462534840773
} | C30H50O9S2 | ['[15*][C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(=C)CO)CC[C@]5(C)[C@@H]([15*])C[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C', '[3*]OS(=O)(=O)O', '[3*]OS(=O)(=O)O'] | [['[3*]OS(=O)(=O)O', '[15*][C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(=C)CO)CC[C@]5(C)[C@@H]([15*])C[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C', ['3', '15']], ['[3*]OS(=O)(=O)O', '[15*][C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(=C)CO)CC[C@]5(C)[C@@H]([15*])C[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C', ['3', '15']]] |
CCCc1c(OCCCCc2nnn(CCCCc3nnn[nH]3)n2)ccc(C(C)=O)c1O | {
"ESOL (logS)": -13.7086938,
"LogP": 2.4715000000000003,
"Molecular Weight": 442.5240000000001,
"QED": 0.2839076520655127
} | C21H30N8O3 | ['[8*]CCC', '[16*]c1ccc([16*])c(O)c1[16*]', '[3*]O[3*]', '[4*]CCCC[8*]', '[9*]n1nnc([14*])n1', '[8*]CCCC[8*]', '[14*]c1nnn[nH]1', '[6*]C(C)=O'] | [['[3*]O[3*]', '[4*]CCCC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(O)c1[16*]', ['3', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])c(O)c1[16*]', ['6', '16']], ['[8*]CCCC[8*]', '[9*]n1nnc([14*])n1', ['8', '9']], ['[4*]CCCC[8*]', '[9*]n1nnc([14*])n1', ['8', '14']], ['[8*]CCCC[8*]', '[14*]c1nnn[nH]1', ['8', '14']], ... |
COc1cc2c(cc1OCCN1CCOCC1)Cc1c-2n[nH]c1-c1ccc(-c2ccc(O)cc2)cc1 | {
"ESOL (logS)": -10.476384600000003,
"LogP": 4.740100000000004,
"Molecular Weight": 483.5680000000001,
"QED": 0.3481559448457005
} | C29H29N3O4 | ['[3*]OC', '[14*]c1[nH]nc2c1Cc1cc([16*])c([16*])cc1-2', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCOCC1', '[16*]c1ccc([16*])cc1', '[16*]c1ccc(O)cc1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[14*]c1[nH]nc2c1Cc1cc([16*])c([16*])cc1-2', ['3', '16']], ['[3*]O[3*]', '[14*]c1[nH]nc2c1Cc1cc([16*])c([16*])cc1-2', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[14*]c1[nH]nc2c1Cc1cc([16*])c([16*])cc1-2', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[16*... |
Cc1ccc2ncc(C(=O)Oc3ccc(N(C)C(N)=O)cc3)n2c1 | {
"ESOL (logS)": -5.1723046,
"LogP": 2.3768200000000004,
"Molecular Weight": 324.34000000000003,
"QED": 0.5914155609262021
} | C17H16N4O3 | ['[14*]c1cnc2ccc(C)cn12', '[1*]C([6*])=O', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N([5*])C', '[1*]C(N)=O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(N)=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N([5*])C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cnc2ccc(C)cn12', ['6', '14']]] |
Nc1oc2c(-c3ccnc(C(F)(F)F)c3)nccc2c1Nc1ccc(F)c(Cl)c1 | {
"ESOL (logS)": -8.0161148,
"LogP": 6.026900000000001,
"Molecular Weight": 422.7690000000001,
"QED": 0.394255815018042
} | C19H11ClF4N4O | ['[14*]c1nccc2c([16*])c(N)oc12', '[14*]c1cc([16*])ccn1', '[8*]C(F)(F)F', '[5*]N[5*]', '[16*]c1ccc(F)c(Cl)c1'] | [['[5*]N[5*]', '[14*]c1nccc2c([16*])c(N)oc12', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)c(Cl)c1', ['5', '16']], ['[8*]C(F)(F)F', '[14*]c1cc([16*])ccn1', ['8', '14']], ['[14*]c1nccc2c([16*])c(N)oc12', '[14*]c1cc([16*])ccn1', ['14', '16']]] |
CCOc1ccccc1Oc1ccc(CNC(=O)NC(C)C)cn1 | {
"ESOL (logS)": -8.858806000000001,
"LogP": 3.4802000000000017,
"Molecular Weight": 329.4,
"QED": 0.8155341749870297
} | C18H23N3O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[14*]c1ccc([16*])cn1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['... |
COc1ccc(C)cc1NCC(=O)NCC(C)C | {
"ESOL (logS)": -6.880383999999999,
"LogP": 2.1877199999999997,
"Molecular Weight": 250.34199999999996,
"QED": 0.8133816456013192
} | C14H22N2O2 | ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', ['5', '16']]] |
O=C(NCCC12CC3CC(CC(C3)C1)C2)c1cccnc1 | {
"ESOL (logS)": -6.518575600000002,
"LogP": 3.417900000000002,
"Molecular Weight": 284.40299999999996,
"QED": 0.9202140143257311
} | C18H24N2O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[15*]C12CC3CC(CC(C3)C1)C2', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccnc1', ['6', '16']], ['[4*]CC[8*]', '[15*]C12CC3CC(CC(C3)C1)C2', ['8', '15']]] |
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](c5nc(-c6ccc(Br)cc6)no5)[C@@]4(C)CC[C@@H]32)C1 | {
"ESOL (logS)": -9.785622800000006,
"LogP": 7.477200000000007,
"Molecular Weight": 539.5140000000001,
"QED": 0.2989857377197371
} | C29H35BrN2O3 | ['[1*]C(C)=O', '[3*]O[3*]', '[15*][C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([15*])[C@@]4(C)CC[C@@H]32)C1', '[14*]c1noc([14*])n1', '[16*]c1ccc(Br)cc1'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([15*])[C@@]4(C)CC[C@@H]32)C1', ['3', '15']], ['[14*]c1noc([14*])n1', '[15*][C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([15*])[C@@]4(C)CC[C@@H]32)C1', ['14', '15']], ['[14*]c1noc([14*])n1', '[16*]c1ccc(Br)cc1', ['14',... |
O=C(Nc1nc2ccc(Br)cc2s1)c1cnccn1 | {
"ESOL (logS)": -4.955846200000002,
"LogP": 3.1011000000000015,
"Molecular Weight": 335.18600000000004,
"QED": 0.7813775630802872
} | C12H7BrN4OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc2ccc(Br)cc2s1', '[14*]c1cnccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2ccc(Br)cc2s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cnccn1', ['6', '14']]] |
COCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 | {
"ESOL (logS)": -5.7833760000000005,
"LogP": 2.1269,
"Molecular Weight": 318.29500000000013,
"QED": 0.9238783082440077
} | C14H17F3N2O3 | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', '[8*]C(F)(F)F', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N1CCOCC1', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
CCC(=O)N(C)c1nnc(-c2ccc(OC)cc2)s1 | {
"ESOL (logS)": -5.8190588000000005,
"LogP": 2.586500000000001,
"Molecular Weight": 277.349,
"QED": 0.8616158295440123
} | C13H15N3O2S | ['[1*]C(=O)CC', '[5*]N([5*])C', '[14*]c1nnc([14*])s1', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C(=O)CC', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N([5*])C', '[14*]c1nnc([14*])s1', ['5', '14']], ['[14*]c1nnc([14*])s1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
COc1cc(-c2nnc(SCC(=O)Nc3ccc(C(C)C)cc3)n2N)cc(OC)c1OC | {
"ESOL (logS)": -10.840354200000004,
"LogP": 3.5389000000000017,
"Molecular Weight": 457.55600000000027,
"QED": 0.37050609813922303
} | C22H27N5O4S | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[14*]c1nnc([14*])n1N', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]C(C)C', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1',... |
Cc1cccc(Cn2nnc3c(-c4ccco4)nc(N)nc32)c1 | {
"ESOL (logS)": -4.955978399999999,
"LogP": 2.4202199999999996,
"Molecular Weight": 306.32900000000006,
"QED": 0.6242089956396133
} | C16H14N6O | ['[16*]c1cccc(C)c1', '[8*]C[8*]', '[9*]n1nnc2c([14*])nc(N)nc21', '[14*]c1ccco1'] | [['[8*]C[8*]', '[9*]n1nnc2c([14*])nc(N)nc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1cccc(C)c1', ['8', '16']], ['[9*]n1nnc2c([14*])nc(N)nc21', '[14*]c1ccco1', ['14', '14']]] |
O=S(=O)(NCc1ccoc1)c1ccc2c(c1)OCCO2 | {
"ESOL (logS)": -5.198418200000001,
"LogP": 1.5292999999999999,
"Molecular Weight": 295.3160000000001,
"QED": 0.9251932537102887
} | C13H13NO5S | ['[12*]S(=O)(=O)c1ccc2c(c1)OCCO2', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccoc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c(c1)OCCO2', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccoc1', ['8', '16']]] |
C[C@H](O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1Cn1cncn1)c1csc(N)n1)C(=O)O | {
"ESOL (logS)": -6.963272800000003,
"LogP": -2.2907999999999964,
"Molecular Weight": 488.46400000000017,
"QED": 0.12633748009856777
} | C14H16N8O8S2 | ['[4*][C@@H](C)C(=O)O', '[1*]C(=O)/C(=N\\O[3*])c1csc(N)n1', '[5*]N[5*]', '[13*][C@@H]1[C@H]([15*])C(=O)N1S(=O)(=O)O', '[8*]C[8*]', '[9*]n1cncn1'] | [['[1*]C(=O)/C(=N\\O[3*])c1csc(N)n1', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)/C(=N\\O[3*])c1csc(N)n1', '[4*][C@@H](C)C(=O)O', ['3', '4']], ['[5*]N[5*]', '[13*][C@@H]1[C@H]([15*])C(=O)N1S(=O)(=O)O', ['5', '15']], ['[8*]C[8*]', '[9*]n1cncn1', ['8', '9']], ['[8*]C[8*]', '[13*][C@@H]1[C@H]([15*])C(=O)N1S(=O)(=O)O', ['8', '13... |
CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)OCC#N)cc1 | {
"ESOL (logS)": -6.757474000000001,
"LogP": 2.3201800000000006,
"Molecular Weight": 336.41300000000007,
"QED": 0.7700950244727411
} | C16H20N2O4S | ['[5*]N([5*])C', '[15*]C1CCCCC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC#N'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC#N', ['3', '4']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N([5*])C', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['6', '16']]] |
CC(C)CNC(=O)CN1C(=O)c2ccccc2Oc2ncccc21 | {
"ESOL (logS)": -6.129250600000001,
"LogP": 2.6063,
"Molecular Weight": 325.36800000000005,
"QED": 0.9377593726489946
} | C18H19N3O3 | ['[4*]CC(C)C', '[5*]N[5*]', '[1*]C(=O)CN1C(=O)c2ccccc2Oc2ncccc21'] | [['[1*]C(=O)CN1C(=O)c2ccccc2Oc2ncccc21', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']]] |
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@]34OC(=O)CC/C=C/COc3ccccc3[C@H](NC(=O)c3ccccc3)[C@@H](O)C(=O)O[C@H]3C[C@@](O)([C@@H](OC(=O)c5ccccc5)[C@@H]24)C(C)(C)C1=C3C | {
"ESOL (logS)": -10.802454600000004,
"LogP": 4.444600000000004,
"Molecular Weight": 921.9930000000002,
"QED": 0.15751079504777094
} | C51H55NO15 | ['[1*]C(C)=O', '[3*]O[3*]', '[5*]N[C@H]1c2ccccc2OC/C=C/CCC(=O)O[C@@]23CO[C@@H]2C[C@H](O)[C@@]2(C)C(=O)[C@H]([15*])C4=C(C)[C@H](C[C@@](O)([C@@H]([15*])[C@H]32)C4(C)C)OC(=O)[C@@H]1O', '[1*]C([6*])=O', '[16*]c1ccccc1', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[C@H]1c2ccccc2OC/C=C/CCC(=O)O[C@@]23CO[C@@H]2C[C@H](O)[C@@]2(C)C(=O)[C@H]([15*])C4=C(C)[C@H](C[C@@](O)([C@@H]([15*])[C@H]32)C4(C)C)OC(=O)[C@@H]1O', ['1', '5']], ['[3*]O[3*]', '[5*]N[C@H]1c2ccccc2OC/C=C/CCC(=O)O... |
CCOc1ccnc(N(C)Cc2noc(CC)n2)n1 | {
"ESOL (logS)": -6.368439199999999,
"LogP": 1.4570999999999998,
"Molecular Weight": 263.30099999999993,
"QED": 0.7802347970787267
} | C12H17N5O2 | ['[4*]CC', '[3*]O[3*]', '[14*]c1ccnc([14*])n1', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[8*]CC'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccnc([14*])n1', ['3', '14']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]CC', '[14*]c1noc([14*])n1', ['8', '14']]] |
c1cc(CNc2ccc3nc(N4CCOCC4)oc3c2)ccn1 | {
"ESOL (logS)": -5.9452584,
"LogP": 2.671500000000001,
"Molecular Weight": 310.3569999999999,
"QED": 0.7991284259327756
} | C17H18N4O2 | ['[16*]c1ccncc1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2o1', '[5*]N1CCOCC1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCOCC1', '[14*]c1nc2ccc([16*])cc2o1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2o1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']]] |
COc1ccc(CNS(=O)(=O)c2cccc(O)c2)cc1 | {
"ESOL (logS)": -6.1466918,
"LogP": 1.8793,
"Molecular Weight": 293.344,
"QED": 0.8822825223725574
} | C14H15NO4S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc(O)c1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc(O)c1', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
NC(=O)c1ccccc1NCc1ccccc1 | {
"ESOL (logS)": -5.4494178,
"LogP": 2.3976000000000006,
"Molecular Weight": 226.27899999999997,
"QED": 0.8406474168259302
} | C14H14N2O | ['[6*]C(N)=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(C[C@@H]1C/C=C\C[C@@H](Cc2ccc(F)cc2)C(=O)OC[C@@H]2CCCN2C1=O)NCCO | {
"ESOL (logS)": -7.835959800000001,
"LogP": 1.9834,
"Molecular Weight": 446.51900000000035,
"QED": 0.5147186092567348
} | C24H31FN2O5 | ['[1*]C(=O)C[8*]', '[15*][C@@H]1C/C=C\\C[C@@H]([15*])C(=O)N2CCC[C@H]2COC1=O', '[8*]C[8*]', '[16*]c1ccc(F)cc1', '[5*]N[5*]', '[4*]CCO'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[15*][C@@H]1C/C=C\\C[C@@H]([15*])C(=O)N2CCC[C@H]2COC1=O', ['8', '15']], ['[8*]C[8*]', '[15*][C@@H]1C/C=C\\C[C@@H]([15*])C(=O)N2CCC[C@H]2COC1=O', ['8', '15']], ['[8*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
C=C1CO[C@H]2/C=C(\C)CC[C@@H](O)[C@@](C)(O)C/C=C/[C@@](C)(O)CC[C@@]12O | {
"ESOL (logS)": -2.6925802,
"LogP": 2.0020000000000002,
"Molecular Weight": 352.4710000000001,
"QED": 0.5008059509001119
} | C20H32O5 | ['C=C1CO[C@H]2/C=C(\\C)CC[C@@H](O)[C@@](C)(O)C/C=C/[C@@](C)(O)CC[C@@]12O'] | [] |
CCCn1c(CCCc2ccc(OC(C)(C)C(=O)O)cc2)nn(Cc2ccc(C)cc2)c1=O | {
"ESOL (logS)": -12.981872000000005,
"LogP": 4.228820000000003,
"Molecular Weight": 451.5670000000002,
"QED": 0.4715011875521322
} | C26H33N3O4 | ['[8*]CCC', '[9*]n1nc([14*])n([9*])c1=O', '[8*]CCC[8*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C(C)(C)C(=O)O', '[8*]C[8*]', '[16*]c1ccc(C)cc1'] | [['[3*]O[3*]', '[4*]C(C)(C)C(=O)O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]CCC', '[9*]n1nc([14*])n([9*])c1=O', ['8', '9']], ['[8*]C[8*]', '[9*]n1nc([14*])n([9*])c1=O', ['8', '9']], ['[8*]CCC[8*]', '[9*]n1nc([14*])n([9*])c1=O', ['8', '14']], ['[8*]CCC[8*]', '[16*]c1ccc([16*])cc1', ['8', '... |
COC(=O)Cc1ccc(-n2c(=O)[nH]c3ccccc32)cc1 | {
"ESOL (logS)": -4.7618628,
"LogP": 2.0343,
"Molecular Weight": 282.29900000000004,
"QED": 0.7475788015435296
} | C16H14N2O3 | ['[3*]OC', '[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', '[9*]n1c(=O)[nH]c2ccccc21'] | [['[1*]C(=O)C[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1c(=O)[nH]c2ccccc21', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1Nc1cncc(CCN2CCCC2)c1 | {
"ESOL (logS)": -12.068008600000006,
"LogP": 6.893700000000007,
"Molecular Weight": 521.4480000000003,
"QED": 0.2579397096448833
} | C28H26Cl2N4O2 | ['[6*]C(C)=O', '[16*]c1ccc2ncc([16*])c([16*])c2c1', '[16*]c1cc(Cl)c(O)c(Cl)c1', '[5*]N[5*]', '[16*]c1cncc([16*])c1', '[4*]CC[8*]', '[5*]N1CCCC1'] | [['[4*]CC[8*]', '[5*]N1CCCC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2ncc([16*])c([16*])c2c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cncc([16*])c1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1ccc2ncc([16*])c([16*])c2c1', ['6', '16']], ['[4*]CC[8*]', '[16*]c1cncc([16*])c1', ['8', '16']], ['[16*]c1ccc2ncc([16*])c([16*])c2c1', '[... |
Cc1c(Cc2ccc(=O)n(Cc3cccc(F)c3F)c2)c2cc(F)ccc2n1CC(=O)O | {
"ESOL (logS)": -9.359634800000002,
"LogP": 4.252420000000003,
"Molecular Weight": 440.42100000000016,
"QED": 0.48760334934324057
} | C24H19F3N2O3 | ['[9*]n1c(C)c([16*])c2cc(F)ccc21', '[8*]C[8*]', '[9*]n1cc([16*])ccc1=O', '[8*]C[8*]', '[16*]c1cccc(F)c1F', '[8*]CC(=O)O'] | [['[8*]C[8*]', '[9*]n1cc([16*])ccc1=O', ['8', '9']], ['[8*]CC(=O)O', '[9*]n1c(C)c([16*])c2cc(F)ccc21', ['8', '9']], ['[8*]C[8*]', '[9*]n1c(C)c([16*])c2cc(F)ccc21', ['8', '16']], ['[8*]C[8*]', '[9*]n1cc([16*])ccc1=O', ['8', '16']], ['[8*]C[8*]', '[16*]c1cccc(F)c1F', ['8', '16']]] |
COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4cc(C)[nH]n4)ccc3s1)CCNC2 | {
"ESOL (logS)": -11.265485000000004,
"LogP": 3.933620000000002,
"Molecular Weight": 496.66200000000026,
"QED": 0.2618652291241533
} | C24H28N6O2S2 | ['[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', '[14*]c1cc(C)[nH]n1'] | [['[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*]c1cc(C)[nH... |
COc1ccc(NC(=O)CSc2nc(C)cs2)c([N+](=O)[O-])c1 | {
"ESOL (logS)": -7.808713200000001,
"LogP": 3.099120000000001,
"Molecular Weight": 339.3980000000001,
"QED": 0.493556554251125
} | C13H13N3O4S2 | ['[3*]OC', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nc(C)cs1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', ['5', '16']], ['[11*]S[11*]', '[14*]c1nc(C)cs1', ['11', '14']]] |
Cc1ccccc1CNC(=O)CS(=O)(=O)c1ccc(F)c(F)c1 | {
"ESOL (logS)": -6.868942200000001,
"LogP": 2.3633200000000008,
"Molecular Weight": 339.363,
"QED": 0.8508329896626169
} | C16H15F2NO3S | ['[16*]c1ccccc1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)CS(=O)(=O)c1ccc(F)c(F)c1'] | [['[1*]C(=O)CS(=O)(=O)c1ccc(F)c(F)c1', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1C', ['8', '16']]] |
O=C(Nc1ccc(NC(=O)N2CCOCC2C2CC2)cc1)C1CC1 | {
"ESOL (logS)": -6.199294000000001,
"LogP": 2.6778000000000013,
"Molecular Weight": 329.4000000000001,
"QED": 0.8920321621769614
} | C18H23N3O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCOCC1[13*]', '[15*]C1CC1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCOCC1[13*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[5*]N1CCOCC1[13*]', '[15*]C... |
Cc1csc(NC(=O)COC(=O)c2cc(O)nc3ccccc23)n1 | {
"ESOL (logS)": -5.910373400000001,
"LogP": 2.500820000000001,
"Molecular Weight": 343.36400000000003,
"QED": 0.7058932114972308
} | C16H13N3O4S | ['[14*]c1nc(C)cs1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cc(O)nc2ccccc12'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N[5*]', '[14*]c1nc(C)cs1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cc(O)nc2ccccc12', ['6', '16']]] |
Cc1cccc(OC(F)F)c1NC(=O)c1cc(F)c(F)cc1[N+](=O)[O-] | {
"ESOL (logS)": -7.973257000000001,
"LogP": 4.035120000000002,
"Molecular Weight": 358.24700000000007,
"QED": 0.4969372284029064
} | C15H10F4N2O4 | ['[16*]c1cccc(C)c1[16*]', '[3*]OC(F)F', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(F)c(F)cc1[N+](=O)[O-]'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)F', '[16*]c1cccc(C)c1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc(C)c1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc(F)c(F)cc1[N+](=O)[O-]', ['6', '16']]] |
CN1C[NH+](C)CC2=C1NCNS2(=O)=O | {
"ESOL (logS)": 1.118885999999998,
"LogP": -2.946799999999997,
"Molecular Weight": 219.29,
"QED": 0.4075675597565933
} | C7H15N4O2S+ | ['CN1C[NH+](C)CC2=C1NCNS2(=O)=O'] | [] |
CCOCCCNC(=O)N1CCN(c2ncccc2C#N)CC1 | {
"ESOL (logS)": -6.615069,
"LogP": 1.2114799999999997,
"Molecular Weight": 317.39300000000014,
"QED": 0.7976785243386673
} | C16H23N5O2 | ['[4*]CC', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[14*]c1ncccc1C#N'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncccc1C#N', ['5', '14']]] |
Cc1cnc(C(=O)NC2CC2)cc1-c1cc2cnnc(-c3ccccc3Cl)c2n(C)c1=O | {
"ESOL (logS)": -7.566899600000004,
"LogP": 3.911520000000003,
"Molecular Weight": 445.9100000000002,
"QED": 0.5139995053639654
} | C24H20ClN5O2 | ['[14*]c1cc([16*])c(C)cn1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1', '[14*]c1nncc2cc([16*])c(=O)n(C)c12', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c(C)cn1', ['6', '14']], ['[14*]c1nncc2cc([16*])c(=O)n(C)c12', '[16*]c1ccccc1Cl', ['14', '16']], ['[14*]c1cc([16*])c(C)cn1', '[14*]c1nncc2cc([16*])c(=O)n(C)c12', ['16', '16']]] |
CC(C)(C)OC(=O)N[C@@H](CCCOC(=O)C1CCCCC1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)OC(C)(C)C | {
"ESOL (logS)": -18.586547400000004,
"LogP": 5.706600000000004,
"Molecular Weight": 661.8370000000003,
"QED": 0.11468443658959665
} | C35H55N3O9 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[15*]C1CCCCC1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@@H]([4*])CCCC[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N... |
CCCCCCCCCCc1c(C)cc(C)nc1C | {
"ESOL (logS)": -11.639746400000003,
"LogP": 5.690060000000006,
"Molecular Weight": 261.453,
"QED": 0.5202830154534273
} | C18H31N | ['[8*]CCCCCCCCCC', '[16*]c1c(C)cc(C)nc1C'] | [['[8*]CCCCCCCCCC', '[16*]c1c(C)cc(C)nc1C', ['8', '16']]] |
O=C(C/C(=N\NC(=O)C[n+]1ccccc1)C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O.[Cl-] | {
"ESOL (logS)": -13.31255,
"LogP": 1.6003,
"Molecular Weight": 727.1550000000003,
"QED": 0.05514451880775934
} | C35H27ClN6O8S | ['[1*]C(=O)/C(CC(=O)CC([8*])[8*])=N/NC(=O)C[n+]1ccccc1', '[5*]N[5*]', '[14*]c1nc2ccc([N+](=O)[O-])cc2s1', '[16*]c1ccccc1', '[16*]c1c(O)c2ccccc2oc1=O', '[Cl-]'] | [['[1*]C(=O)/C(CC(=O)CC([8*])[8*])=N/NC(=O)C[n+]1ccccc1', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2ccc([N+](=O)[O-])cc2s1', ['5', '14']], ['[1*]C(=O)/C(CC(=O)CC([8*])[8*])=N/NC(=O)C[n+]1ccccc1', '[16*]c1ccccc1', ['8', '16']], ['[1*]C(=O)/C(CC(=O)CC([8*])[8*])=N/NC(=O)C[n+]1ccccc1', '[16*]c1c(O)c2ccccc2oc1=O',... |
CCOc1cncc(N(C)CCCc2n[nH]c(N)c2C#N)n1 | {
"ESOL (logS)": -7.0008012,
"LogP": 1.1212799999999998,
"Molecular Weight": 301.354,
"QED": 0.7865354482875887
} | C14H19N7O | ['[4*]CC', '[3*]O[3*]', '[14*]c1cncc([14*])n1', '[5*]N([5*])C', '[4*]CCC[8*]', '[14*]c1n[nH]c(N)c1C#N'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1cncc([14*])n1', ['3', '14']], ['[4*]CCC[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[14*]c1cncc([14*])n1', ['5', '14']], ['[4*]CCC[8*]', '[14*]c1n[nH]c(N)c1C#N', ['8', '14']]] |
CN(C)c1ccc(Cn2cnc3c(-c4ccco4)ncnc32)cc1 | {
"ESOL (logS)": -6.400459600000001,
"LogP": 3.2006000000000014,
"Molecular Weight": 319.36800000000005,
"QED": 0.5779222129301467
} | C18H17N5O | ['[5*]N(C)C', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[9*]n1cnc2c([14*])ncnc21', '[14*]c1ccco1'] | [['[5*]N(C)C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]C[8*]', '[9*]n1cnc2c([14*])ncnc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cnc2c([14*])ncnc21', '[14*]c1ccco1', ['14', '14']]] |
CN(CC(=O)c1ccco1)C1CCN(C(=O)OC(C)(C)C)C1 | {
"ESOL (logS)": -5.8961486,
"LogP": 2.4035,
"Molecular Weight": 308.37800000000004,
"QED": 0.7992936794708811
} | C16H24N2O4 | ['[5*]N([5*])C', '[4*]CC([6*])=O', '[14*]c1ccco1', '[5*]N1CCC([15*])C1', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]CC([6*])=O', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[5*]N1CCC([15*])C1', ['5', '15']], ['[4*]CC([6*])=O', '[14*]c1ccco1', ['6', '14']]] |
Fc1ccc(N2CCN(CC#Cc3cncnc3)CC2)cc1 | {
"ESOL (logS)": -4.020685800000001,
"LogP": 1.7894,
"Molecular Weight": 296.3490000000001,
"QED": 0.7910192065645868
} | C17H17FN4 | ['[16*]c1ccc(F)cc1', '[5*]N1CCN([5*])CC1', '[4*]CC#Cc1cncnc1'] | [['[4*]CC#Cc1cncnc1', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc(F)cc1', ['5', '16']]] |
CCCCc1nc(Cl)c(/C=C2/C(=O)N(c3ccccc3)N=C2C)[nH]1 | {
"ESOL (logS)": -8.054980000000002,
"LogP": 4.211800000000003,
"Molecular Weight": 342.83000000000004,
"QED": 0.8271096728235443
} | C18H19ClN4O | ['[8*]CCCC', '[7*]=Cc1[nH]c([14*])nc1Cl', '[7*]=C1C(=O)N([10*])N=C1C', '[16*]c1ccccc1'] | [['[7*]=Cc1[nH]c([14*])nc1Cl', '[7*]=C1C(=O)N([10*])N=C1C', ['7', '7']], ['[8*]CCCC', '[7*]=Cc1[nH]c([14*])nc1Cl', ['8', '14']], ['[7*]=C1C(=O)N([10*])N=C1C', '[16*]c1ccccc1', ['10', '16']]] |
CC(C)(C)OC(=O)Nc1cccc(C#CCCCCC(=O)c2ncc(-c3ccccn3)o2)c1 | {
"ESOL (logS)": -11.023609800000004,
"LogP": 5.878400000000006,
"Molecular Weight": 445.5190000000002,
"QED": 0.2772705820814256
} | C26H27N3O4 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[6*]C(=O)CCCCC#Cc1cccc([16*])c1', '[14*]c1cnc([14*])o1', '[14*]c1ccccn1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[5*]N[5*]', '[6*]C(=O)CCCCC#Cc1cccc([16*])c1', ['5', '16']], ['[6*]C(=O)CCCCC#Cc1cccc([16*])c1', '[14*]c1cnc([14*])o1', ['6', '14']], ['[14*]c1cnc([14*])o1', '[14*]c1ccccn1', ['14', '14'... |
CCNC(=O)C(C)Sc1nnnn1-c1ccccc1 | {
"ESOL (logS)": -5.6033586,
"LogP": 1.2789999999999997,
"Molecular Weight": 277.353,
"QED": 0.8334441044027507
} | C12H15N5OS | ['[4*]CC', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[11*]S[11*]', '[9*]n1nnnc1[14*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[9*]n1nnnc1[14*]', '[16*]c1ccccc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1nnnc1[14*]', ['11', '14']]] |
CCCNC(=O)CNC(=O)CSc1ccc(Br)cc1 | {
"ESOL (logS)": -8.206292399999999,
"LogP": 2.1835999999999993,
"Molecular Weight": 345.262,
"QED": 0.7450853355351822
} | C13H17BrN2O2S | ['[4*]CCC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[16*]c1ccc(Br)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[16*]c1ccc(Br)cc1', ['11', '16']]] |
O=C(O)c1ccc(N2C(=O)S/C(=C\c3ccc(F)cc3)C2=O)cc1 | {
"ESOL (logS)": -6.230501000000001,
"LogP": 3.764800000000002,
"Molecular Weight": 343.3350000000001,
"QED": 0.8589483577842746
} | C17H10FNO4S | ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', '[7*]=C1SC(=O)N([10*])C1=O', '[7*]=Cc1ccc(F)cc1'] | [['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[7*]=C1SC(=O)N([10*])C1=O', '[7*]=Cc1ccc(F)cc1', ['7', '7']], ['[7*]=C1SC(=O)N([10*])C1=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
NC1=N[C@@](c2cc(Nc3nccn4c(Br)cnc34)ccc2F)(C(F)F)COC1 | {
"ESOL (logS)": -7.058524600000003,
"LogP": 3.2223000000000015,
"Molecular Weight": 455.23800000000017,
"QED": 0.6309913845365572
} | C17H14BrF3N6O | ['[13*]C1([13*])COCC(N)=N1', '[16*]c1ccc(F)c([16*])c1', '[5*]N[5*]', '[14*]c1nccn2c(Br)cnc12', '[8*]C(F)F'] | [['[5*]N[5*]', '[14*]c1nccn2c(Br)cnc12', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[8*]C(F)F', '[13*]C1([13*])COCC(N)=N1', ['8', '13']], ['[13*]C1([13*])COCC(N)=N1', '[16*]c1ccc(F)c([16*])c1', ['13', '16']]] |
O=C1CCN(c2ccc(Br)cc2F)CC1 | {
"ESOL (logS)": -3.8723504,
"LogP": 2.757500000000001,
"Molecular Weight": 272.117,
"QED": 0.783086515213906
} | C11H11BrFNO | ['[5*]N1CCC(=O)CC1', '[16*]c1ccc(Br)cc1F'] | [['[5*]N1CCC(=O)CC1', '[16*]c1ccc(Br)cc1F', ['5', '16']]] |
COc1ccc(C2=Nn3c(nnc3-c3ccc(Br)cc3)SC2)cc1 | {
"ESOL (logS)": -6.718800800000002,
"LogP": 4.074300000000003,
"Molecular Weight": 401.2890000000001,
"QED": 0.6640320170042164
} | C17H13BrN4OS | ['[3*]OC', '[14*]c1nnc2n1N=C(c1ccc([16*])cc1)CS2', '[16*]c1ccc(Br)cc1'] | [['[3*]OC', '[14*]c1nnc2n1N=C(c1ccc([16*])cc1)CS2', ['3', '16']], ['[14*]c1nnc2n1N=C(c1ccc([16*])cc1)CS2', '[16*]c1ccc(Br)cc1', ['14', '16']]] |
O=C(c1cccn2c(=O)c3ccc(Cl)cc3nc12)N1CCC2(CC1)OCCO2 | {
"ESOL (logS)": -4.225496800000003,
"LogP": 2.480200000000001,
"Molecular Weight": 399.83400000000034,
"QED": 0.5876659901439343
} | C20H18ClN3O4 | ['[1*]C([6*])=O', '[16*]c1cccn2c(=O)c3ccc(Cl)cc3nc12', '[5*]N1CCC2(CC1)OCCO2'] | [['[1*]C([6*])=O', '[5*]N1CCC2(CC1)OCCO2', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cccn2c(=O)c3ccc(Cl)cc3nc12', ['6', '16']]] |
C(=C/c1n[nH]c2cc(-c3ccncc3)ccc12)\c1ccc2c(c1)OCO2 | {
"ESOL (logS)": -6.696614000000002,
"LogP": 4.524000000000003,
"Molecular Weight": 341.3700000000001,
"QED": 0.5948841469929249
} | C21H15N3O2 | ['[7*]=Cc1ccc2c(c1)OCO2', '[7*]=Cc1n[nH]c2cc([16*])ccc12', '[16*]c1ccncc1'] | [['[16*]c1ccncc1', '[7*]=Cc1n[nH]c2cc([16*])ccc12', ['7', '7']], ['[7*]=Cc1n[nH]c2cc([16*])ccc12', '[16*]c1ccncc1', ['16', '16']]] |
CC(C)N(C(=O)Cc1c[nH]c2ccc(F)cc12)C1CCC1 | {
"ESOL (logS)": -6.748439200000002,
"LogP": 3.639000000000002,
"Molecular Weight": 288.3660000000001,
"QED": 0.9157985898232377
} | C17H21FN2O | ['[4*]C(C)C', '[5*]N([5*])[5*]', '[1*]C(=O)C[8*]', '[16*]c1c[nH]c2ccc(F)cc12', '[15*]C1CCC1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CCC1', ['5', '15']], ['[1*]C(=O)C[8*]', '[16*]c1c[nH]c2ccc(F)cc12', ['8', '16']]] |
[H]N=c1c(C#N)c2c(nn1-c1ccccc1)C(=O)c1ccccc1-2 | {
"ESOL (logS)": -3.567446500000001,
"LogP": 2.434850000000001,
"Molecular Weight": 298.30500000000006,
"QED": 0.5856050276846426
} | C18H10N4O | ['[9*]n1nc2c(c(C#N)c1=N)-c1ccccc1C2=O', '[16*]c1ccccc1'] | [['[9*]n1nc2c(c(C#N)c1=N)-c1ccccc1C2=O', '[16*]c1ccccc1', ['9', '16']]] |
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1F | {
"ESOL (logS)": -7.305414200000001,
"LogP": 3.186700000000002,
"Molecular Weight": 347.386,
"QED": 0.8289479299979068
} | C19H22FNO4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C1=C(C)NC(C)=C(C([1*])=O)C1[15*]', '[3*]O[3*]', '[4*]CC', '[16*]c1ccccc1F'] | [['[1*]C(=O)C1=C(C)NC(C)=C(C([1*])=O)C1[15*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C1=C(C)NC(C)=C(C([1*])=O)C1[15*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C1=C(C)NC(C)=C(C([1*])=O)C1[15*]', '[16*]c1ccccc1F', ['15', '16']]] |
COc1cc2ncnc(Nc3cc(NC(=O)c4ccccc4)ccc3C)c2cc1OC | {
"ESOL (logS)": -9.441014600000003,
"LogP": 4.951320000000004,
"Molecular Weight": 414.4650000000002,
"QED": 0.46426628868225533
} | C24H22N4O3 | ['[3*]OC', '[14*]c1ncnc2cc([16*])c([16*])cc12', '[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['3', '16']], ['[3*]OC', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)c([... |
CC[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+] | {
"ESOL (logS)": -8.4594354,
"LogP": 2.1676,
"Molecular Weight": 496.42700000000013,
"QED": 0.4547203682751631
} | C23H23F6N2NaO2 | ['[4*][C@@H]([8*])CC', '[14*]c1ccc([16*])cn1', '[8*]C(F)(F)F', '[5*]N1CC[C@@H]([15*])C[C@H]1[13*]', '[8*]CC(=O)[O-]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F', '[Na+]'] | [['[4*][C@@H]([8*])CC', '[5*]N1CC[C@@H]([15*])C[C@H]1[13*]', ['4', '5']], ['[8*]C(F)(F)F', '[14*]c1ccc([16*])cn1', ['8', '14']], ['[8*]CC(=O)[O-]', '[5*]N1CC[C@@H]([15*])C[C@H]1[13*]', ['8', '15']], ['[4*][C@@H]([8*])CC', '[14*]c1ccc([16*])cn1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[5*... |
CCCCCCNc1ncnc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O | {
"ESOL (logS)": -7.351623399999999,
"LogP": 0.42999999999999955,
"Molecular Weight": 351.4070000000001,
"QED": 0.5046058302464679
} | C16H25N5O4 | ['[4*]CCCCCC', '[5*]N[5*]', '[9*]n1cnc2c([14*])ncnc21', '[13*]C1O[C@H]([13*])[C@@H](O)[C@H]1O', '[8*]CO'] | [['[4*]CCCCCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cnc2c([14*])ncnc21', ['5', '14']], ['[8*]CO', '[13*]C1O[C@H]([13*])[C@@H](O)[C@H]1O', ['8', '13']], ['[9*]n1cnc2c([14*])ncnc21', '[13*]C1O[C@H]([13*])[C@@H](O)[C@H]1O', ['9', '13']]] |
CCOc1cccc(CNc2cc(C(N)=O)c(F)cc2F)n1 | {
"ESOL (logS)": -7.345044999999999,
"LogP": 2.4695,
"Molecular Weight": 307.29999999999995,
"QED": 0.8592065192117042
} | C15H15F2N3O2 | ['[4*]CC', '[3*]O[3*]', '[14*]c1cccc([14*])n1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1cc([16*])c(F)cc1F', '[6*]C(N)=O'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1cccc([14*])n1', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])c(F)cc1F', ['5', '16']], ['[6*]C(N)=O', '[16*]c1cc([16*])c(F)cc1F', ['6', '16']], ['[4*]C[8*]', '[14*]c1cccc([14*])n1', ['8', '14']]] |
COc1ccccc1CNC(=O)CN(C)CC(=O)Nc1cccc(F)c1 | {
"ESOL (logS)": -8.865516199999998,
"LogP": 2.0209999999999995,
"Molecular Weight": 359.40099999999995,
"QED": 0.7565601284762163
} | C19H22FN3O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(F)c1', ['5', '16']]... |
COc1ccccc1-n1c2nc(=O)n(C)c(=O)c-2cc2ccccc21 | {
"ESOL (logS)": -4.3753654,
"LogP": 2.1978,
"Molecular Weight": 333.34700000000004,
"QED": 0.5275670044269803
} | C19H15N3O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[9*]n1c2nc(=O)n(C)c(=O)c-2cc2ccccc21'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[9*]n1c2nc(=O)n(C)c(=O)c-2cc2ccccc21', '[16*]c1ccccc1[16*]', ['9', '16']]] |
CC(C)NC(=O)CC1CCN(C(=O)[C@H]2C=c3cc(Cl)ccc3=[NH+]2)CC1 | {
"ESOL (logS)": -4.3802682000000015,
"LogP": -0.6437999999999975,
"Molecular Weight": 362.8810000000001,
"QED": 0.7478654979520862
} | C19H25ClN3O2+ | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[13*][C@H]1C=c2cc(Cl)ccc2=[NH+]1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*][C@H]1C=c2cc(Cl)ccc2=[NH+]1', ['6', '13']], ['[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
CCCCON1C[C@H](O)[C@H](O)[C@H](O)C1 | {
"ESOL (logS)": -2.9879067999999998,
"LogP": -0.8836000000000004,
"Molecular Weight": 205.25400000000002,
"QED": 0.5195794531466709
} | C9H19NO4 | ['[4*]CCCC', '[3*]ON1C[C@@H](O)[C@@H](O)[C@@H](O)C1'] | [['[3*]ON1C[C@@H](O)[C@@H](O)[C@@H](O)C1', '[4*]CCCC', ['3', '4']]] |
Cc1nc(SCC(=O)N(C)Cc2cnn(C)c2)oc1C | {
"ESOL (logS)": -6.087809200000001,
"LogP": 1.77564,
"Molecular Weight": 294.38000000000005,
"QED": 0.7864725962061889
} | C13H18N4O2S | ['[14*]c1nc(C)c(C)o1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cnn(C)c1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1cnn(C)c1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nc(C)c(C)o1', ['11', '14']]] |
CN1CCN(Cc2ccc3c(ccn3S(=O)(=O)c3ccccc3)c2)CC1 | {
"ESOL (logS)": -6.415029000000001,
"LogP": 2.625700000000001,
"Molecular Weight": 369.4900000000001,
"QED": 0.7092444978961349
} | C20H23N3O2S | ['[5*]N1CCN(C)CC1', '[4*]C[8*]', '[16*]c1ccc2c(ccn2S(=O)(=O)c2ccccc2)c1'] | [['[4*]C[8*]', '[5*]N1CCN(C)CC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc2c(ccn2S(=O)(=O)c2ccccc2)c1', ['8', '16']]] |
CC(C(=O)O)N1CCc2onc(-c3ccc(F)c(F)c3)c2C1 | {
"ESOL (logS)": -5.1854908,
"LogP": 2.4510000000000005,
"Molecular Weight": 308.28400000000005,
"QED": 0.9431683983339266
} | C15H14F2N2O3 | ['[4*]C(C)C(=O)O', '[5*]N1CCc2onc([14*])c2C1', '[16*]c1ccc(F)c(F)c1'] | [['[4*]C(C)C(=O)O', '[5*]N1CCc2onc([14*])c2C1', ['4', '5']], ['[5*]N1CCc2onc([14*])c2C1', '[16*]c1ccc(F)c(F)c1', ['14', '16']]] |
CCC(CC)[C@H](NC(C)=O)[C@@H]1C=C(P(=O)(O)O)C[C@H]1NC(=N)N | {
"ESOL (logS)": -7.1155777,
"LogP": 0.8604700000000001,
"Molecular Weight": 346.36800000000005,
"QED": 0.22870229087468683
} | C14H27N4O4P | ['[4*][C@H]([8*])C(CC)CC', '[5*]N[5*]', '[1*]C(C)=O', '[15*][C@@H]1C=C(P(=O)(O)O)C[C@H]1[15*]', '[5*]NC(=N)N'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@H]([8*])C(CC)CC', '[5*]N[5*]', ['4', '5']], ['[5*]NC(=N)N', '[15*][C@@H]1C=C(P(=O)(O)O)C[C@H]1[15*]', ['5', '15']], ['[4*][C@H]([8*])C(CC)CC', '[15*][C@@H]1C=C(P(=O)(O)O)C[C@H]1[15*]', ['8', '15']]] |
Nc1nc2c(c(NCc3cnc4c(c3)CCC4)n1)CCNC2 | {
"ESOL (logS)": -4.059732599999999,
"LogP": 1.2002999999999995,
"Molecular Weight": 296.378,
"QED": 0.7885164657817442
} | C16H20N6 | ['[14*]c1nc(N)nc2c1CCNC2', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cnc2c(c1)CCC2'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc(N)nc2c1CCNC2', ['5', '14']], ['[4*]C[8*]', '[16*]c1cnc2c(c1)CCC2', ['8', '16']]] |
O=C(c1cccs1)N(C(=S)N1CCN(c2ccccn2)CC1)C1CCCCC1 | {
"ESOL (logS)": -6.836333000000004,
"LogP": 4.025100000000004,
"Molecular Weight": 414.6000000000003,
"QED": 0.7095056427692065
} | C21H26N4OS2 | ['[1*]C([6*])=O', '[14*]c1cccs1', '[5*]N1CCN(C(=S)N([5*])[5*])CC1', '[14*]c1ccccn1', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCN(C(=S)N([5*])[5*])CC1', ['1', '5']], ['[5*]N1CCN(C(=S)N([5*])[5*])CC1', '[14*]c1ccccn1', ['5', '14']], ['[5*]N1CCN(C(=S)N([5*])[5*])CC1', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']]] |
O=C(Nc1cncc(-c2cc(-c3cccnc3)cs2)c1)c1ccccc1C(F)(F)F | {
"ESOL (logS)": -8.977913000000001,
"LogP": 6.143200000000003,
"Molecular Weight": 425.43500000000006,
"QED": 0.4271000404469364
} | C22H14F3N3OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cncc([16*])c1', '[14*]c1cc([16*])cs1', '[16*]c1cccnc1', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cncc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']], ['[14*]c1cc([16*])cs1', '[16*]c1cncc([16*])c1', ['14', '16']], ['[14*]c1cc([16*])cs1', '[16*]c1cccnc1', ['16', '16']... |
COC(C)(C)c1noc(-c2cccc(-c3nnc(C)o3)c2)n1 | {
"ESOL (logS)": -6.075179200000001,
"LogP": 2.9765200000000016,
"Molecular Weight": 300.31800000000004,
"QED": 0.7315021662007634
} | C15H16N4O3 | ['[3*]OC', '[4*]C([8*])(C)C', '[14*]c1noc([14*])n1', '[16*]c1cccc([16*])c1', '[14*]c1nnc(C)o1'] | [['[3*]OC', '[4*]C([8*])(C)C', ['3', '4']], ['[4*]C([8*])(C)C', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1cccc([16*])c1', ['14', '16']], ['[14*]c1nnc(C)o1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
O=C1c2ccccc2NC(c2csnn2)N1Cc1ccco1 | {
"ESOL (logS)": -5.3602088000000006,
"LogP": 2.897800000000001,
"Molecular Weight": 312.35400000000004,
"QED": 0.8049132560644199
} | C15H12N4O2S | ['[10*]N1C(=O)c2ccccc2NC1[13*]', '[14*]c1csnn1', '[8*]C[8*]', '[14*]c1ccco1'] | [['[8*]C[8*]', '[10*]N1C(=O)c2ccccc2NC1[13*]', ['8', '10']], ['[8*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[10*]N1C(=O)c2ccccc2NC1[13*]', '[14*]c1csnn1', ['13', '14']]] |
CC1CN(CCCNC(=O)Cc2cccc(F)c2F)CC(C)O1 | {
"ESOL (logS)": -7.3769634,
"LogP": 2.1228000000000002,
"Molecular Weight": 326.38700000000006,
"QED": 0.8144183034982214
} | C17H24F2N2O2 | ['[5*]N1CC(C)OC(C)C1', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1cccc(F)c1F'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N1CC(C)OC(C)C1', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1cccc(F)c1F', ['8', '16']]] |
Cc1cc(NC(=O)NCC(O)C(F)(F)F)no1 | {
"ESOL (logS)": -3.8151795999999996,
"LogP": 1.0277199999999997,
"Molecular Weight": 253.17999999999998,
"QED": 0.7502867021475229
} | C8H10F3N3O3 | ['[14*]c1cc(C)on1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC(O)C(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(O)C(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']]] |
CCCS(=O)(=O)N1CC(C(=O)NCCOC)CCC1C | {
"ESOL (logS)": -6.961112600000001,
"LogP": 0.5893000000000006,
"Molecular Weight": 306.42800000000005,
"QED": 0.6985387690969799
} | C13H26N2O4S | ['[12*]S(=O)(=O)CCC', '[5*]N1CC([15*])CCC1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CC([15*])CCC1C', '[12*]S(=O)(=O)CCC', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CC([15*])CCC1C', ['6', '15']]] |
COc1ccc(Cl)cc1NC(=O)Cc1ccsc1 | {
"ESOL (logS)": -6.545455800000001,
"LogP": 3.591300000000002,
"Molecular Weight": 281.764,
"QED": 0.9299485978364532
} | C13H12ClNO2S | ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccsc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccsc1', ['8', '16']]] |
CNc1snc(C)c1C(=O)Nc1nnc(Cc2ccccc2)s1 | {
"ESOL (logS)": -7.096135200000001,
"LogP": 3.187820000000001,
"Molecular Weight": 345.45300000000003,
"QED": 0.7422306376591292
} | C15H15N5OS2 | ['[5*]NC', '[14*]c1snc(C)c1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]NC', '[14*]c1snc(C)c1[16*]', ['5', '14']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1snc(C)c1[16*]', ['6', '16']], ['[8*]C[8*]', '[14*]c1nnc([14*])s1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cc(-c2ccc(C)c(S(=O)(=O)Nc3ncccc3C)c2)on1 | {
"ESOL (logS)": -6.714605400000001,
"LogP": 3.4626600000000014,
"Molecular Weight": 343.4080000000001,
"QED": 0.7838971888941977
} | C17H17N3O3S | ['[14*]c1cc(C)no1', '[12*]S(=O)(=O)c1cc([16*])ccc1C', '[5*]N[5*]', '[14*]c1ncccc1C'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1cc([16*])ccc1C', ['5', '12']], ['[5*]N[5*]', '[14*]c1ncccc1C', ['5', '14']], ['[14*]c1cc(C)no1', '[12*]S(=O)(=O)c1cc([16*])ccc1C', ['14', '16']]] |
CCNC(=O)N(Cc1ccccc1)Cc1ccc(OC)c(OC)c1 | {
"ESOL (logS)": -8.956519400000003,
"LogP": 3.435500000000003,
"Molecular Weight": 328.4120000000001,
"QED": 0.846944071215532
} | C19H24N2O3 | ['[4*]CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]... |
COCCCNC(=O)c1ccc2c(c1)nnn2Cc1ccc(F)cc1 | {
"ESOL (logS)": -8.2492688,
"LogP": 2.385,
"Molecular Weight": 342.3740000000001,
"QED": 0.6695310121908582
} | C18H19FN4O2 | ['[3*]OC', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1nnc2cc([16*])ccc21', '[8*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1nnc2cc([16*])ccc21', ['6', '16']], ['[8*]C[8*]', '[9*]n1nnc2cc([16*])ccc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
NCCN(C(=O)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1 | {
"ESOL (logS)": -7.411523200000001,
"LogP": 4.252300000000002,
"Molecular Weight": 343.64099999999996,
"QED": 0.9016626726223193
} | C15H13Cl3N2O | ['[4*]CCN', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1Cl', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCN', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1Cl', ['6', '16']]] |
Cc1nn(-c2ccccc2Br)c(C)c1CO | {
"ESOL (logS)": -4.527830800000001,
"LogP": 2.7439400000000016,
"Molecular Weight": 281.15299999999996,
"QED": 0.9187505496502295
} | C12H13BrN2O | ['[9*]n1nc(C)c([16*])c1C', '[16*]c1ccccc1Br', '[8*]CO'] | [['[8*]CO', '[9*]n1nc(C)c([16*])c1C', ['8', '16']], ['[9*]n1nc(C)c([16*])c1C', '[16*]c1ccccc1Br', ['9', '16']]] |
O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3CCO4)CC2)CC1)c1ccc(N2CCOCC2)cc1 | {
"ESOL (logS)": -10.994158800000006,
"LogP": 5.016400000000005,
"Molecular Weight": 517.7140000000005,
"QED": 0.559269054483082
} | C32H43N3O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*][C@H]1CC[C@H]([15*])CC1', '[4*]CC[8*]', '[5*]N1CCC([15*])CC1', '[16*]c1cccc2c1CCO2', '[16*]c1ccc([16*])cc1', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N1CCOCC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[15*][C@H]1CC[C@H]([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]CC[8*]', '[15*][C@H]1CC[C@H]([15*])CC1', ['8', ... |
COC(=O)c1ccc(F)c(NC(=O)NC(C)Cc2ccc(O)cc2)c1 | {
"ESOL (logS)": -7.159897600000002,
"LogP": 3.0706000000000016,
"Molecular Weight": 346.358,
"QED": 0.7262272822923628
} | C18H19FN2O4 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc(F)c([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C(C)C[8*]', '[16*]c1ccc(O)cc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c([16*])c1', ['6', '16']], ['[4*]C(C)C[8*]', '[16*]c1ccc(O)... |
CCCCC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CCN2C | {
"ESOL (logS)": -8.073041200000002,
"LogP": 5.474500000000005,
"Molecular Weight": 315.50100000000003,
"QED": 0.6861921527144088
} | C21H33NO | ['[6*]C(=O)CCCC', '[16*]c1cc([16*])c2c(c1)C(C)(C)CCN2C', '[8*]C(C)(C)C'] | [['[6*]C(=O)CCCC', '[16*]c1cc([16*])c2c(c1)C(C)(C)CCN2C', ['6', '16']], ['[8*]C(C)(C)C', '[16*]c1cc([16*])c2c(c1)C(C)(C)CCN2C', ['8', '16']]] |
O=C(Nc1ccccc1N1CCCC1)c1ccc(Cl)cc1Cl | {
"ESOL (logS)": -6.9933678000000015,
"LogP": 4.845900000000003,
"Molecular Weight": 335.2339999999999,
"QED": 0.8698995200341173
} | C17H16Cl2N2O | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[5*]N1CCCC1', '[16*]c1ccc(Cl)cc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N1CCCC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1Cl', ['6', '16']]] |
CCCO[C@@H]1CCCN(C(=O)CC(=O)Nc2ccc(C)cc2C)C1 | {
"ESOL (logS)": -7.998426000000002,
"LogP": 3.049640000000002,
"Molecular Weight": 332.44400000000013,
"QED": 0.8146673220909078
} | C19H28N2O3 | ['[4*]CCC', '[3*]O[3*]', '[5*]N1CCC[C@@H]([15*])C1', '[1*]C(=O)CC([1*])=O', '[5*]N[5*]', '[16*]c1ccc(C)cc1C'] | [['[1*]C(=O)CC([1*])=O', '[5*]N1CCC[C@@H]([15*])C1', ['1', '5']], ['[1*]C(=O)CC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCC[C@@H]([15*])C1', ['3', '15']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1C', ['5', '16']]] |
COC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1ccccn1 | {
"ESOL (logS)": -4.666898400000001,
"LogP": 2.893200000000001,
"Molecular Weight": 320.35200000000003,
"QED": 0.7353453697206198
} | C18H16N4O2 | ['[3*]OC', '[1*]C(=O)C1=C(C)Nc2nc3ccccc3n2C1c1ccccn1'] | [['[1*]C(=O)C1=C(C)Nc2nc3ccccc3n2C1c1ccccn1', '[3*]OC', ['1', '3']]] |
Cc1nccc2c1C1CCC(CC2)N1 | {
"ESOL (logS)": -2.1507704,
"LogP": 2.12932,
"Molecular Weight": 188.27399999999997,
"QED": 0.6743350273502796
} | C12H16N2 | ['Cc1nccc2c1C1CCC(CC2)N1'] | [] |
Cc1cc2cc(NC(=O)N3CCC4(CC3)CC(O)CO4)ccc2o1 | {
"ESOL (logS)": -4.052400400000001,
"LogP": 2.8889200000000015,
"Molecular Weight": 330.384,
"QED": 0.8429470328945902
} | C18H22N2O4 | ['[16*]c1ccc2oc(C)cc2c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC2(CC1)CC(O)CO2'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC2(CC1)CC(O)CO2', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2oc(C)cc2c1', ['5', '16']]] |
Fc1cnc(N2CCC3(CC2)CN(Cc2cccs2)CCO3)nc1 | {
"ESOL (logS)": -5.4299894,
"LogP": 2.5486000000000004,
"Molecular Weight": 348.44700000000006,
"QED": 0.8526627017564588
} | C17H21FN4OS | ['[14*]c1ncc(F)cn1', '[5*]N1CCC2(CC1)CN([5*])CCO2', '[4*]C[8*]', '[14*]c1cccs1'] | [['[4*]C[8*]', '[5*]N1CCC2(CC1)CN([5*])CCO2', ['4', '5']], ['[5*]N1CCC2(CC1)CN([5*])CCO2', '[14*]c1ncc(F)cn1', ['5', '14']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
Cn1nccc1NC(=O)c1cccc(-c2ccoc2)c1 | {
"ESOL (logS)": -5.234597600000001,
"LogP": 2.9324000000000012,
"Molecular Weight": 267.288,
"QED": 0.7932996344361918
} | C15H13N3O2 | ['[14*]c1ccnn1C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[16*]c1ccoc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccnn1C', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[16*]c1cccc([16*])c1', '[16*]c1ccoc1', ['16', '16']]] |
COc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N(C)CCc3ccc(OC)c(OC)c3)c2)cc1 | {
"ESOL (logS)": -12.475207800000003,
"LogP": 4.136320000000003,
"Molecular Weight": 498.6010000000003,
"QED": 0.45165994932337317
} | C26H30N2O6S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)c([16*])c1', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]CC[8*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)c([16*])c1', ['5', '12']], ['[... |
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