smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cc1cc(NC(=O)COC(=O)c2ccc(C(C)C)cc2)no1 | {
"ESOL (logS)": -6.846655600000002,
"LogP": 2.9019200000000014,
"Molecular Weight": 302.33000000000004,
"QED": 0.8587737019012144
} | C16H18N2O4 | ['[14*]c1cc(C)on1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[8*]C(C)C'] | [['[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*]c1cc(C)on1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCc1ccc(CC)c(NCC(=O)N2CCCC(C(N)=O)C2)c1 | {
"ESOL (logS)": -7.144820599999999,
"LogP": 1.9471999999999998,
"Molecular Weight": 317.43300000000005,
"QED": 0.8417976463166392
} | C18H27N3O2 | ['[8*]CC', '[16*]c1ccc([16*])c([16*])c1', '[8*]CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCCC([15*])C1', '[6*]C(N)=O'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[6*]C(N)=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[8*]CC', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[8*]CC', '[16*]c1ccc([16*])c([16*])c1', ['8', '16'... |
O=[N+]([O-])c1cccc(Cl)c1Oc1ccccc1CCO | {
"ESOL (logS)": -7.283416200000002,
"LogP": 3.5753000000000026,
"Molecular Weight": 293.7060000000001,
"QED": 0.6753558135192448
} | C14H12ClNO4 | ['[16*]c1c(Cl)cccc1[N+](=O)[O-]', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[8*]CCO'] | [['[3*]O[3*]', '[16*]c1c(Cl)cccc1[N+](=O)[O-]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[8*]CCO', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CC(=O)c1nc2ccc(F)c(F)c2n1-c1ccc(C#N)cn1 | {
"ESOL (logS)": -4.5861398000000015,
"LogP": 2.7729800000000013,
"Molecular Weight": 298.252,
"QED": 0.6819520978662513
} | C15H8F2N4O | ['[6*]C(C)=O', '[9*]n1c([14*])nc2ccc(F)c(F)c21', '[14*]c1ccc(C#N)cn1'] | [['[6*]C(C)=O', '[9*]n1c([14*])nc2ccc(F)c(F)c21', ['6', '14']], ['[9*]n1c([14*])nc2ccc(F)c(F)c21', '[14*]c1ccc(C#N)cn1', ['9', '14']]] |
O=C1C=C(c2ccsc2)CN1 | {
"ESOL (logS)": -2.2009644,
"LogP": 1.2612999999999999,
"Molecular Weight": 165.21699999999998,
"QED": 0.6665657906488864
} | C8H7NOS | ['O=C1C=C(c2ccsc2)CN1'] | [] |
COCc1cccc(S(=O)(=O)NCc2ccccc2F)c1 | {
"ESOL (logS)": -7.4779224,
"LogP": 2.4506000000000006,
"Molecular Weight": 309.36199999999997,
"QED": 0.8915308625580473
} | C15H16FNO3S | ['[3*]OC', '[4*]C[8*]', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1F'] | [['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[4*]C[8*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
C[C@@H](CNC(=O)Cc1c[nH]c2ccccc12)c1cccs1 | {
"ESOL (logS)": -7.451982200000001,
"LogP": 3.6918000000000015,
"Molecular Weight": 298.411,
"QED": 0.7410744720029042
} | C17H18N2OS | ['[4*]C[C@@H]([8*])C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1c[nH]c2ccccc12', '[14*]c1cccs1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@@H]([8*])C', '[14*]c1cccs1', ['8', '14']], ['[1*]C(=O)C[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']]] |
CCCNC(=O)C(C)Oc1ccc(F)cc1 | {
"ESOL (logS)": -6.0737266000000005,
"LogP": 2.1192,
"Molecular Weight": 225.26299999999998,
"QED": 0.8331542546505598
} | C12H16FNO2 | ['[4*]CCC', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[3*]O[3*]', '[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*]O[3*]', '[16*]c1ccc(F)cc1', ['3', '16']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']]] |
Cc1nc2c(cnn2C(C)C)cc1C(=O)NC(C)c1ccc(F)cc1 | {
"ESOL (logS)": -7.069446000000002,
"LogP": 3.950720000000003,
"Molecular Weight": 340.40200000000004,
"QED": 0.7821395356049499
} | C19H21FN4O | ['[9*]n1ncc2cc([16*])c(C)nc21', '[8*]C(C)C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1ncc2cc([16*])c(C)nc21', ['6', '16']], ['[8*]C(C)C', '[9*]n1ncc2cc([16*])c(C)nc21', ['8', '9']], ['[4*]C([8*])C', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CC(C)=CCOc1ccc(C2=C(CC(C)C)C(=O)NC2=O)cc1 | {
"ESOL (logS)": -8.156312400000001,
"LogP": 3.487700000000002,
"Molecular Weight": 313.397,
"QED": 0.6459024563122032
} | C19H23NO3 | ['[7*]=C(C)C', '[4*]CC=[7*]', '[3*]O[3*]', '[16*]c1ccc(C2=C(CC(C)C)C(=O)NC2=O)cc1'] | [['[3*]O[3*]', '[4*]CC=[7*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C2=C(CC(C)C)C(=O)NC2=O)cc1', ['3', '16']], ['[7*]=C(C)C', '[4*]CC=[7*]', ['7', '7']]] |
CC(C)CN1C(=O)C2(OCCO2)c2cc(Cl)ccc21 | {
"ESOL (logS)": -4.4703678,
"LogP": 2.5422000000000002,
"Molecular Weight": 281.739,
"QED": 0.8361513033919733
} | C14H16ClNO3 | ['CC(C)CN1C(=O)C2(OCCO2)c2cc(Cl)ccc21'] | [] |
N#Cc1ccc(-c2noc(CCC(=O)c3ccc(Cl)cc3)n2)nc1 | {
"ESOL (logS)": -7.431748200000002,
"LogP": 3.4721800000000025,
"Molecular Weight": 338.754,
"QED": 0.661133956093578
} | C17H11ClN4O2 | ['[14*]c1ccc(C#N)cn1', '[14*]c1noc([14*])n1', '[6*]C(=O)CC[8*]', '[16*]c1ccc(Cl)cc1'] | [['[6*]C(=O)CC[8*]', '[16*]c1ccc(Cl)cc1', ['6', '16']], ['[6*]C(=O)CC[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1ccc(C#N)cn1', '[14*]c1noc([14*])n1', ['14', '14']]] |
Cc1cccc(OCCNC(=O)C2CCN(S(N)(=O)=O)CC2)c1 | {
"ESOL (logS)": -6.256362200000002,
"LogP": 0.4055200000000013,
"Molecular Weight": 341.43300000000016,
"QED": 0.7315154624071933
} | C15H23N3O4S | ['[16*]c1cccc(C)c1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCN(S(N)(=O)=O)CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(C)c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCN(S(N)(=O)=O)CC1', ['6', '15']]] |
Cc1c(C[S@](C)=O)cccc1NC(=O)C=C1CCSCC1 | {
"ESOL (logS)": -6.598809200000002,
"LogP": 3.2654200000000015,
"Molecular Weight": 323.4830000000001,
"QED": 0.8651730618466817
} | C16H21NO2S2 | ['[16*]c1cccc([16*])c1C', '[8*]C[S@](C)=O', '[5*]N[5*]', '[1*]C(=O)C=[7*]', '[7*]=C1CCSCC1'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1C', ['5', '16']], ['[1*]C(=O)C=[7*]', '[7*]=C1CCSCC1', ['7', '7']], ['[8*]C[S@](C)=O', '[16*]c1cccc([16*])c1C', ['8', '16']]] |
C[C@](N)(COP(=O)(O)O)c1nc(-c2ccc(OCCc3ccc(-c4ccccc4)cc3)cc2)c[nH]1 | {
"ESOL (logS)": -12.634192000000002,
"LogP": 4.648400000000004,
"Molecular Weight": 493.5000000000002,
"QED": 0.23663305879034766
} | C26H28N3O5P | ['[4*]C[C@]([8*])(C)N', '[3*]OP(=O)(O)O', '[14*]c1c[nH]c([14*])n1', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1'] | [['[3*]OP(=O)(O)O', '[4*]C[C@]([8*])(C)N', ['3', '4']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[C@]([8*])(C)N', '[14*]c1c[nH]c([14*])n1', ['8', '14']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1c[nH]c([14*])n1', '[16*]c1ccc([16*])cc1', ['1... |
O=C(NC1CC1)C(NCCN1CCOCC1)c1ccccc1 | {
"ESOL (logS)": -7.089820199999999,
"LogP": 0.9281000000000004,
"Molecular Weight": 303.40599999999995,
"QED": 0.7866712555208168
} | C17H25N3O2 | ['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', '[15*]C1CC1', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCOCC1', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C(=O)C([4*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1cc(-c2cc(OC)c(O)c3c2C[C@H]2[C@H]4C[C@@H](OC)[C@H](NS(C)(=O)=O)C[C@@]34CCN2C)c2c(c1O)[C@@]13CCN(C)[C@@H](C2)[C@H]1C[C@@H](OC)[C@H](NS(C)(=O)=O)C3 | {
"ESOL (logS)": -12.074215200000001,
"LogP": 2.463600000000003,
"Molecular Weight": 819.0559999999999,
"QED": 0.291593614640116
} | C40H58N4O10S2 | ['[3*]OC', '[15*][C@@H]1C[C@@H]2[C@@H]3Cc4c([16*])cc([16*])c(O)c4[C@]2(CCN3C)C[C@H]1[15*]', '[15*][C@@H]1C[C@@H]2[C@@H]3Cc4c([16*])cc([16*])c(O)c4[C@]2(CCN3C)C[C@H]1[15*]', '[3*]OC', '[3*]OC', '[5*]N[5*]', '[12*]S(C)(=O)=O', '[3*]OC', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[3*]OC', '[15*][C@@H]1C[C@@H]2[C@@H]3Cc4c([16*])cc([16*])c(O)c4[C@]2(CCN3C)C[C@H]1[15*]', ['3', '15']], ['[3*]OC', '[15*][C@@H]1C[C@@H]2[C@@H]3Cc4c([16*])cc([16*])c(O)c4[C@]2(CCN3C)C[C@H]1[15*]', ['3', '15']], ['[3*]OC', '[15*][C@@H]1C[C@@H]2[C@@H]3Cc4c([16*])cc([16*])c(O)c4[C@]2(CCN3C)C[C@H]1[15*]', ['3', '16']], [... |
O=C(CCc1ccccc1)/N=C1\SC2CS(=O)(=O)CC2N1c1cccc(F)c1 | {
"ESOL (logS)": -7.058530000000002,
"LogP": 3.0599000000000016,
"Molecular Weight": 418.51500000000016,
"QED": 0.7635314213222941
} | C20H19FN2O3S2 | ['[5*]N1/C(=N/C(=O)CC[8*])SC2CS(=O)(=O)CC21', '[16*]c1ccccc1', '[16*]c1cccc(F)c1'] | [['[5*]N1/C(=N/C(=O)CC[8*])SC2CS(=O)(=O)CC21', '[16*]c1cccc(F)c1', ['5', '16']], ['[5*]N1/C(=N/C(=O)CC[8*])SC2CS(=O)(=O)CC21', '[16*]c1ccccc1', ['8', '16']]] |
Cc1nc(C(C)N(C)C(=O)Cc2cn3ccsc3n2)c(C)s1 | {
"ESOL (logS)": -6.5133952000000015,
"LogP": 3.2312400000000023,
"Molecular Weight": 334.4700000000001,
"QED": 0.7358776866908772
} | C15H18N4OS2 | ['[14*]c1nc(C)sc1C', '[4*]C([8*])C', '[5*]N([5*])C', '[1*]C(=O)C[8*]', '[14*]c1cn2ccsc2n1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C([8*])C', '[5*]N([5*])C', ['4', '5']], ['[4*]C([8*])C', '[14*]c1nc(C)sc1C', ['8', '14']], ['[1*]C(=O)C[8*]', '[14*]c1cn2ccsc2n1', ['8', '14']]] |
COc1cccc2cc(-c3nnc(NC(=O)c4ccccc4)o3)oc12 | {
"ESOL (logS)": -6.775508800000002,
"LogP": 3.7437000000000022,
"Molecular Weight": 335.3190000000001,
"QED": 0.6107326421777216
} | C18H13N3O4 | ['[3*]OC', '[14*]c1cc2cccc([16*])c2o1', '[14*]c1nnc([14*])o1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cc2cccc([16*])c2o1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[14*]c1cc2cccc([16*])c2o1', '[14*]c1nnc([14*])o1', ['14', '14']]] |
C[C@H](Cc1cccs1)N(C)C(=O)[C@@H]1C[C@@H]1c1ccc(F)cc1 | {
"ESOL (logS)": -7.946648800000002,
"LogP": 4.080300000000003,
"Molecular Weight": 317.429,
"QED": 0.8134911391112737
} | C18H20FNOS | ['[4*][C@H](C)C[8*]', '[14*]c1cccs1', '[5*]N([5*])C', '[1*]C([6*])=O', '[15*][C@@H]1C[C@@H]1[15*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*][C@H](C)C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[15*][C@@H]1C[C@@H]1[15*]', ['6', '15']], ['[4*][C@H](C)C[8*]', '[14*]c1cccs1', ['8', '14']], ['[15*][C@@H]1C[C@@H]1[15*]', '[16*]c1ccc(F)cc1', ['15', '16']]] |
CS(=O)(=O)c1ccc(CNC(=O)Nc2ccccn2)cc1 | {
"ESOL (logS)": -5.4355098,
"LogP": 1.8068,
"Molecular Weight": 305.35900000000004,
"QED": 0.9013556602967192
} | C14H15N3O3S | ['[16*]c1ccc(S(C)(=O)=O)cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1ccccn1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccccn1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc(S(C)(=O)=O)cc1', ['8', '16']]] |
O=c1c2ccccc2nc(NCCO)n1Cc1ccccc1 | {
"ESOL (logS)": -6.0739904,
"LogP": 1.8489999999999998,
"Molecular Weight": 295.342,
"QED": 0.7536148011115563
} | C17H17N3O2 | ['[9*]n1c([14*])nc2ccccc2c1=O', '[5*]N[5*]', '[4*]CCO', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1c([14*])nc2ccccc2c1=O', ['5', '14']], ['[8*]C[8*]', '[9*]n1c([14*])nc2ccccc2c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(Sc1n[nH]c(N)n1)c1ccc(Cl)cc1Cl | {
"ESOL (logS)": -5.691594200000001,
"LogP": 3.5470000000000015,
"Molecular Weight": 289.19100000000003,
"QED": 0.847881908681038
} | C10H10Cl2N4S | ['[4*]C([8*])C', '[11*]S[11*]', '[14*]c1n[nH]c(N)n1', '[16*]c1ccc(Cl)cc1Cl'] | [['[4*]C([8*])C', '[11*]S[11*]', ['4', '11']], ['[4*]C([8*])C', '[16*]c1ccc(Cl)cc1Cl', ['8', '16']], ['[11*]S[11*]', '[14*]c1n[nH]c(N)n1', ['11', '14']]] |
CCN(Cc1ccccc1NC(=O)Cc1ccc(F)c(F)c1)C(C)=O | {
"ESOL (logS)": -8.443609400000001,
"LogP": 3.514400000000002,
"Molecular Weight": 346.37700000000007,
"QED": 0.8700585076894226
} | C19H20F2N2O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc(F)c(F)c1', '[1*]C(C)=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(F)c(F)c... |
CC(C)(CON)C(=O)OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O.Cl | {
"ESOL (logS)": -5.4538074000000005,
"LogP": -0.7943999999999989,
"Molecular Weight": 397.7870000000001,
"QED": 0.41766205005052714
} | C14H21ClFN3O7 | ['[1*]C(=O)C(C)(C)C[4*]', '[3*]ON', '[3*]O[3*]', '[4*]C[8*]', '[13*][C@H]1C[C@H](O)[C@@H]([13*])O1', '[9*]n1cc(F)c(=O)[nH]c1=O', 'Cl'] | [['[1*]C(=O)C(C)(C)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]ON', '[1*]C(=O)C(C)(C)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[13*][C@H]1C[C@H](O)[C@@H]([13*])O1', ['8', '13']], ['[9*]n1cc(F)c(=O)[nH]c1=O', '[13*][C@H]1C[C@H](O)[C@@H]([13*])O1', ['9', '13']]] |
CCCOC(=O)c1cccc(-n2cc(C(=O)c3ccccc3N)nn2)c1 | {
"ESOL (logS)": -7.592142599999999,
"LogP": 2.6472999999999995,
"Molecular Weight": 350.37800000000004,
"QED": 0.41664151287737444
} | C19H18N4O3 | ['[4*]CCC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[9*]n1cc([14*])nn1', '[6*]C([6*])=O', '[16*]c1ccccc1N'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[6*]C([6*])=O', '[9*]n1cc([14*])nn1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccccc1N', ['6', '16']], ['[9*]n1cc([14*])nn1', '[16*]c1cccc([16*])c1', ['9', '16']]] |
C=C(C)c1cccc(C(C)(C)NC(=O)N2CCN(c3nc(C(F)(F)F)c(C(=O)OCC)cc3C#N)CC2)c1 | {
"ESOL (logS)": -10.219022000000004,
"LogP": 4.948780000000005,
"Molecular Weight": 529.5630000000002,
"QED": 0.5321049912929627
} | C27H30F3N5O3 | ['[16*]c1cccc(C(=C)C)c1', '[4*]C([8*])(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[14*]c1nc([14*])c(C#N)cc1[16*]', '[8*]C(F)(F)F', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[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']], ['[4*]C([8*])(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1nc([14*])c(C#N)cc1[16*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]... |
Cc1cc(N[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2)nc(NCCN2CCCC2)n1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -12.867740600000005,
"LogP": 4.587920000000003,
"Molecular Weight": 558.6050000000005,
"QED": 0.2854517069905556
} | C28H33F3N6O3 | ['[14*]c1cc(C)nc([14*])n1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCCC1', 'O=C(O)C(F)(F)F'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCCC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc(C)nc([14*])n1', ['5', '14']], ['[5*]N[5*]... |
O=C(C1CCCN1C(=O)c1ccc(F)c(F)c1)N1CCCC1 | {
"ESOL (logS)": -4.480467600000001,
"LogP": 2.1918000000000006,
"Molecular Weight": 308.32800000000015,
"QED": 0.8401396303171866
} | C16H18F2N2O2 | ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[16*]c1ccc(F)c(F)c1', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['6', '13']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c(F)c1', ['6', '16']]] |
CCN(CC)S(=O)(=O)c1cccc(C(=O)NC(Cc2c[nH]c3ccccc23)c2nnc3n2CCCCC3)c1 | {
"ESOL (logS)": -11.952016200000006,
"LogP": 4.230100000000004,
"Molecular Weight": 534.6860000000004,
"QED": 0.3337032197012313
} | C28H34N6O3S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[12*]S(=O)(=O)c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[14*]c1nnc2n1CCCCC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C([8*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', ['6', '16']], ['[4*]C([8... |
CC(C)(C)c1nc(CN2CCN(C(=O)c3ccc[nH]c3=O)CC2)no1 | {
"ESOL (logS)": -4.3779406000000005,
"LogP": 1.0134,
"Molecular Weight": 345.40300000000013,
"QED": 0.8920466142309915
} | C17H23N5O3 | ['[8*]C(C)(C)C', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccc[nH]c1=O'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc[nH]c1=O', ['6', '16']], ['[8*]C(C)(C)C', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']]] |
C=CCN(Cc1cccc(C#N)c1)C(=O)Nc1ccc2nc(C)oc2c1 | {
"ESOL (logS)": -8.021258000000003,
"LogP": 4.228000000000002,
"Molecular Weight": 346.3900000000001,
"QED": 0.700993975698011
} | C20H18N4O2 | ['[4*]CC=C', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cccc(C#N)c1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc2nc(C)oc2c1'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC=C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2nc(C)oc2c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1cccc(C#N)c1', ['8', '16']]] |
Cc1nccn1-c1ccc(CNC(=O)c2cc(C(N)=O)cs2)cn1 | {
"ESOL (logS)": -6.1783108,
"LogP": 1.66612,
"Molecular Weight": 341.396,
"QED": 0.736471241259858
} | C16H15N5O2S | ['[9*]n1ccnc1C', '[14*]c1ccc([16*])cn1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])cs1', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])cs1', ['6', '14']], ['[6*]C(N)=O', '[14*]c1cc([16*])cs1', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccc([16*])cn1', ['8', '16']], ['[9*]n1ccnc1C', '[14*]c1ccc([16*])cn1', ['9', '14']]] |
CC1CCCC(C)N1C(=O)COc1cccc(C#N)c1 | {
"ESOL (logS)": -5.268303,
"LogP": 2.726580000000001,
"Molecular Weight": 272.34799999999996,
"QED": 0.849780941780064
} | C16H20N2O2 | ['[5*]N1C(C)CCCC1C', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1cccc(C#N)c1'] | [['[1*]C(=O)C[4*]', '[5*]N1C(C)CCCC1C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(C#N)c1', ['3', '16']]] |
CCN(CC(C)C#N)C(=O)CNc1cc(C)ccc1NC(C)=O | {
"ESOL (logS)": -8.081016,
"LogP": 2.3735,
"Molecular Weight": 316.4050000000001,
"QED": 0.8084870423200773
} | C17H24N4O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC(C)C#N', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(C)C#N', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]'... |
N=C(N)c1ccc(C[C@@H](NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCC2)cc1 | {
"ESOL (logS)": -10.822484100000004,
"LogP": 2.5322700000000014,
"Molecular Weight": 535.6700000000004,
"QED": 0.24574214856262794
} | C28H33N5O4S | ['[16*]c1ccc(C(=N)N)cc1', '[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2ccccc2c1', '[5*]N1CCCCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N1CCCCCC1', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2ccccc2c1', ['5', '12']], ['[1*]C(=O)[C@H]([4*])C[8*]', '[16*]c1ccc(C(=N)N)cc1'... |
COc1ccc(CN(C)C(=O)c2ccc(C)cc2)cc1OC(F)F | {
"ESOL (logS)": -8.6038186,
"LogP": 3.877220000000003,
"Molecular Weight": 335.35,
"QED": 0.8041204451306455
} | C18H19F2NO3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccc(C)cc1', '[3*]OC(F)F'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC(F)F', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
Cc1ccc(S(=O)(=O)Nc2ccc(O)c(S(=O)(=O)c3ccc(C)cc3)c2)cc1 | {
"ESOL (logS)": -7.961412800000002,
"LogP": 3.642640000000002,
"Molecular Weight": 417.50800000000015,
"QED": 0.6174398550731214
} | C20H19NO5S2 | ['[12*]S(=O)(=O)c1ccc(C)cc1', '[5*]N[5*]', '[16*]c1ccc(O)c(S(=O)(=O)c2ccc(C)cc2)c1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(O)c(S(=O)(=O)c2ccc(C)cc2)c1', ['5', '16']]] |
CC(=O)CCN1CC2CN=NC2(C#N)C1 | {
"ESOL (logS)": -3.4027961999999996,
"LogP": 0.62548,
"Molecular Weight": 206.249,
"QED": 0.67951887518564
} | C10H14N4O | ['[4*]CCC(C)=O', '[5*]N1CC2CN=NC2(C#N)C1'] | [['[4*]CCC(C)=O', '[5*]N1CC2CN=NC2(C#N)C1', ['4', '5']]] |
CCCOc1cc(C)ccc1NC(=O)N(CC(F)F)C1CC1 | {
"ESOL (logS)": -9.307120600000001,
"LogP": 4.045220000000003,
"Molecular Weight": 312.36000000000007,
"QED": 0.8251524988881217
} | C16H22F2N2O2 | ['[4*]CCC', '[3*]O[3*]', '[16*]c1ccc(C)cc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])[5*]', '[4*]CC(F)F', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[4*]CC(F)F', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', ['5', '16']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ... |
Cc1cc(CNC(=O)c2cc([C@@H]3CCNC[C@H]3COc3ccc4c(c3)OCO4)ccc2F)n[nH]1 | {
"ESOL (logS)": -9.389833200000002,
"LogP": 3.2880200000000013,
"Molecular Weight": 466.5130000000002,
"QED": 0.4945266594549692
} | C25H27FN4O4 | ['[14*]c1cc(C)[nH]n1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)c([16*])c1', '[15*][C@@H]1CCNC[C@H]1[15*]', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)OCO2', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c([16*])c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cc(C)[nH]n1', ['8', '14']], ['[4*]C[8*]', '[15*][C@@H]1CCNC[C@... |
O=C(Nc1cccc2cn[nH]c12)C1CC1c1ccccc1 | {
"ESOL (logS)": -5.5976404,
"LogP": 3.3051000000000013,
"Molecular Weight": 277.327,
"QED": 0.7713491455575658
} | C17H15N3O | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc2cn[nH]c12', '[15*]C1CC1[15*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc2cn[nH]c12', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC1[15*]', ['6', '15']], ['[15*]C1CC1[15*]', '[16*]c1ccccc1', ['15', '16']]] |
COc1cc2c(c(OC)c1O)C(c1ncccn1)NCC2 | {
"ESOL (logS)": -4.217112800000001,
"LogP": 1.4344999999999999,
"Molecular Weight": 287.3190000000001,
"QED": 0.8892068461546805
} | C15H17N3O3 | ['[3*]OC', '[16*]c1cc2c(c([16*])c1O)C(c1ncccn1)NCC2', '[3*]OC'] | [['[3*]OC', '[16*]c1cc2c(c([16*])c1O)C(c1ncccn1)NCC2', ['3', '16']], ['[3*]OC', '[16*]c1cc2c(c([16*])c1O)C(c1ncccn1)NCC2', ['3', '16']]] |
Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCCCNC(=O)c4ccccc4C(=O)O)C(=O)O)cc3)cnc2n1 | {
"ESOL (logS)": -12.9721154,
"LogP": 1.6777999999999995,
"Molecular Weight": 587.5970000000003,
"QED": 0.11010547549698556
} | C28H29N9O6 | ['[14*]c1cnc2nc(N)nc(N)c2n1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCCCC([4*])C(=O)O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[6*]C(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCCC([4*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[4*]CCCCC([4*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*]... |
C[C@@H]1C[C@H]2OC(=O)C3(CO3)[C@H]2[C@H](O)[C@]2(C)C(=O)C3OC3[C@@H]12 | {
"ESOL (logS)": -0.9949675999999995,
"LogP": -0.3297000000000003,
"Molecular Weight": 294.303,
"QED": 0.48599428898309993
} | C15H18O6 | ['C[C@@H]1C[C@H]2OC(=O)C3(CO3)[C@H]2[C@H](O)[C@]2(C)C(=O)C3OC3[C@@H]12'] | [] |
CC(NS(=O)(=O)c1cn[nH]c1)c1ccccn1 | {
"ESOL (logS)": -4.5000998,
"LogP": 0.8442,
"Molecular Weight": 252.29900000000004,
"QED": 0.843803109362121
} | C10H12N4O2S | ['[4*]C([8*])C', '[5*]N[5*]', '[12*]S(=O)(=O)c1cn[nH]c1', '[14*]c1ccccn1'] | [['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cn[nH]c1', ['5', '12']], ['[4*]C([8*])C', '[14*]c1ccccn1', ['8', '14']]] |
CN1CC(=O)N=C1Nc1ccc(N2CCCC2)nc1 | {
"ESOL (logS)": -3.112411599999999,
"LogP": 0.9216999999999995,
"Molecular Weight": 259.31299999999993,
"QED": 0.8555439132793654
} | C13H17N5O | ['[5*]NC1=NC(=O)CN1C', '[14*]c1ccc([16*])cn1', '[5*]N1CCCC1'] | [['[5*]N1CCCC1', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[5*]NC1=NC(=O)CN1C', '[14*]c1ccc([16*])cn1', ['5', '16']]] |
OC1CCCN(Cc2ccc(-c3ccc(-c4nc5cc(F)ccc5[nH]4)cc3)cc2)C1 | {
"ESOL (logS)": -8.104608000000002,
"LogP": 4.992700000000005,
"Molecular Weight": 401.48500000000007,
"QED": 0.5063788229756927
} | C25H24FN3O | ['[5*]N1CCCC(O)C1', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', '[14*]c1nc2cc(F)ccc2[nH]1'] | [['[4*]C[8*]', '[5*]N1CCCC(O)C1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1nc2cc(F)ccc2[nH]1', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
CCCCC[C@H](O)/C=C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC | {
"ESOL (logS)": -17.479177800000006,
"LogP": 6.056100000000006,
"Molecular Weight": 362.5540000000002,
"QED": 0.1571342130880622
} | C23H38O3 | ['[7*]=C[C@@H](O)CCCCC', '[7*]=CC=[7*]', '[7*]=CCC=[7*]', '[7*]=CCC=[7*]', '[1*]C(=O)CCCCCC=[7*]', '[3*]OC'] | [['[1*]C(=O)CCCCCC=[7*]', '[3*]OC', ['1', '3']], ['[7*]=C[C@@H](O)CCCCC', '[7*]=CC=[7*]', ['7', '7']], ['[7*]=CC=[7*]', '[7*]=CCC=[7*]', ['7', '7']], ['[7*]=CCC=[7*]', '[7*]=CCC=[7*]', ['7', '7']], ['[7*]=CCC=[7*]', '[1*]C(=O)CCCCCC=[7*]', ['7', '7']]] |
CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](S(=O)(=O)CC(N)=O)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O | {
"ESOL (logS)": -11.84128480000001,
"LogP": -2.493799999999987,
"Molecular Weight": 741.6740000000003,
"QED": 0.14218157957767402
} | C28H39NO20S | ['[1*]C(C)=O', '[3*]O[3*]', '[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H]([15*])[C@H]1[15*]', '[3*]O[3*]', '[13*][C@H]1O[C@@H](S(=O)(=O)CC(N)=O)[C@H]([15*])[C@@H]([15*])[C@@H]1[15*]', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O', '[4*]C[8*]', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O', '[3... | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3',... |
COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccccc2)CC1.O=C(O)C(=O)O | {
"ESOL (logS)": -10.531141000000002,
"LogP": 2.5826,
"Molecular Weight": 483.56500000000017,
"QED": 0.282904943155411
} | C26H33N3O6 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N1CCN([5*])CC1', '[4*]CCCC[4*]', '[5*]N[5*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccccc1', 'O=C(O)C(=O)O'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CCCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccccc1', ['7', '7']]] |
Cn1cc(S(=O)(=O)NCCCOC2CCCc3ccccc32)cn1 | {
"ESOL (logS)": -8.1657282,
"LogP": 2.1826999999999996,
"Molecular Weight": 349.456,
"QED": 0.7777920777901579
} | C17H23N3O3S | ['[12*]S(=O)(=O)c1cnn(C)c1', '[5*]N[5*]', '[4*]CCC[4*]', '[3*]OC1CCCc2ccccc21'] | [['[3*]OC1CCCc2ccccc21', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cnn(C)c1', ['5', '12']]] |
O=C(NCc1cc(-c2ccccc2F)on1)c1ccncc1 | {
"ESOL (logS)": -6.080782800000001,
"LogP": 2.8057000000000007,
"Molecular Weight": 297.289,
"QED": 0.8037342505315161
} | C16H12FN3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc([14*])on1', '[16*]c1ccccc1F', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccncc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cc([14*])on1', ['8', '14']], ['[14*]c1cc([14*])on1', '[16*]c1ccccc1F', ['14', '16']]] |
CC(C)N(C)C(=O)NC1CCCN(Cc2ccccc2)C1=O | {
"ESOL (logS)": -5.8863792,
"LogP": 2.2274000000000003,
"Molecular Weight": 303.406,
"QED": 0.9271002193802854
} | C17H25N3O2 | ['[4*]C(C)C', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[10*]N1CCCC([15*])C1=O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[10*]N1CCCC([15*])C1=O', ['5', '15']], ['[8*]C[8*]', '[10*]N1CCCC([15*])C1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP3(=O)OCC(F)(F)CO3)O2)cc1F | {
"ESOL (logS)": -4.6502186000000005,
"LogP": 0.13089999999999957,
"Molecular Weight": 402.21800000000013,
"QED": 0.6804659674483106
} | C12H14F3N2O8P | ['[9*]n1cc(F)c(=O)[nH]c1=O', '[13*][C@H]1C[C@H](O)[C@@H]([13*])O1', '[4*]C[8*]', '[3*]OP1(=O)OCC(F)(F)CO1'] | [['[3*]OP1(=O)OCC(F)(F)CO1', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[13*][C@H]1C[C@H](O)[C@@H]([13*])O1', ['8', '13']], ['[9*]n1cc(F)c(=O)[nH]c1=O', '[13*][C@H]1C[C@H](O)[C@@H]([13*])O1', ['9', '13']]] |
OC1CCCc2nc3ccccc3c(NCc3cccc(C(F)(F)F)c3)c21 | {
"ESOL (logS)": -7.337120000000001,
"LogP": 5.235400000000003,
"Molecular Weight": 372.39000000000004,
"QED": 0.6612494828868022
} | C21H19F3N2O | ['[16*]c1c2c(nc3ccccc13)CCCC2O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c2c(nc3ccccc13)CCCC2O', ['5', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2c(F)c(F)c(F)c(F)c2F)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O | {
"ESOL (logS)": -22.559664399999992,
"LogP": 0.05779999999998636,
"Molecular Weight": 1341.4919999999997,
"QED": 0.02737863735937339
} | C64H89F5N14O12 | ['[8*]CC(C)C', '[13*][C@@H]1NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC1=O', '[8*]CCCN', '[8*]C(C)C', '[8*]C[8*]', '[16*]c1ccc(O)cc1', '[8*]CCCCN', '[8*]CC(N)=O', '[8*]CCCCN', '[8*]C[8*]', '[16*]c1c... | [['[8*]CC(C)C', '[13*][C@@H]1NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC1=O', ['8', '13']], ['[8*]CCCN', '[13*][C@@H]1NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@@H]([13*])NC(=O)[... |
COc1ccc(NC(=O)CSc2nnc(C3CC3)n2N)cc1 | {
"ESOL (logS)": -6.679698999999999,
"LogP": 1.6086999999999998,
"Molecular Weight": 319.39000000000004,
"QED": 0.6202507804233995
} | C14H17N5O2S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc([14*])n1N', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1N', ['11', '14']], ['[14*]c1nnc([14*])n1N', '[15*]C1CC1', ['14', '15']]] |
CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CCN(C)C4)cc2)CC1.Cl | {
"ESOL (logS)": -8.038775000000005,
"LogP": 2.929600000000002,
"Molecular Weight": 513.0850000000004,
"QED": 0.6391629692129102
} | C22H29ClN4O4S2 | ['[5*]N1CCC(C)CC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1sc2c(c1[16*])CCN(C)C2', '[6*]C(N)=O', 'Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCC(C)CC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[14*]c1sc2c(c1[16*])CCN(C)C2', ['5', '14']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['6', '16']], ['[6*]C(N)=O', '[14*]c1sc2c(c1[16*])CCN(C)C2', ['6', '16']]] |
CCC(C)(C)C1CCc2n[nH]c(C(=O)NCCN3CCOCC3)c2C1 | {
"ESOL (logS)": -7.312708200000001,
"LogP": 2.0128,
"Molecular Weight": 348.4910000000002,
"QED": 0.8250220680570433
} | C19H32N4O2 | ['[8*]C(C)(C)CC', '[14*]c1[nH]nc2c1CC([15*])CC2', '[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*]c1[nH]nc2c1CC([15*])CC2', ['6', '14']], ['[8*]C(C)(C)CC', '[14*]c1[nH]nc2c1CC([15*])CC2', ['8', '15']]] |
O=C(CNc1ccccc1SC(F)F)N1CCCCC1 | {
"ESOL (logS)": -7.296509800000003,
"LogP": 3.4257000000000017,
"Molecular Weight": 300.37400000000014,
"QED": 0.8456637269501369
} | C14H18F2N2OS | ['[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[11*]SC(F)F', '[5*]N1CCCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCCC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[11*]SC(F)F', '[16*]c1ccccc1[16*]', ['11', '16']]] |
CC1CCCCN1C(=O)Cc1ccc(OCc2nnnn2C)cc1 | {
"ESOL (logS)": -6.2778428,
"LogP": 1.7325999999999997,
"Molecular Weight": 329.404,
"QED": 0.8351458110175767
} | C17H23N5O2 | ['[5*]N1CCCCC1C', '[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1nnnn1C'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCCC1C', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[14*]c1nnnn1C', ['8', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(Oc3ccc(Cl)cc3O)s2)CC1 | {
"ESOL (logS)": -7.212533600000003,
"LogP": 4.592300000000005,
"Molecular Weight": 438.9330000000001,
"QED": 0.7575164410970008
} | C20H23ClN2O5S | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1ccc([14*])s1', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1O'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc([14*])s1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1O', ['3', '16']], ['[1*]C([6*])=O', '[14*]c... |
CC(C)Cc1nc2cc(N)cnc2n1-c1ccccc1 | {
"ESOL (logS)": -5.3981136,
"LogP": 3.201200000000001,
"Molecular Weight": 266.348,
"QED": 0.7916406758914332
} | C16H18N4 | ['[8*]CC(C)C', '[9*]n1c([14*])nc2cc(N)cnc21', '[16*]c1ccccc1'] | [['[8*]CC(C)C', '[9*]n1c([14*])nc2cc(N)cnc21', ['8', '14']], ['[9*]n1c([14*])nc2cc(N)cnc21', '[16*]c1ccccc1', ['9', '16']]] |
Cc1nccn1-c1cccc(C2CCCN2C(=O)c2cc[nH]n2)n1 | {
"ESOL (logS)": -5.096661999999999,
"LogP": 2.27612,
"Molecular Weight": 322.37199999999996,
"QED": 0.8020371807432969
} | C17H18N6O | ['[9*]n1ccnc1C', '[14*]c1cccc([14*])n1', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[14*]c1cc[nH]n1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc[nH]n1', ['6', '14']], ['[9*]n1ccnc1C', '[14*]c1cccc([14*])n1', ['9', '14']], ['[5*]N1CCCC1[13*]', '[14*]c1cccc([14*])n1', ['13', '14']]] |
CC(C)[C@@H](OCc1ccccc1)[C@H](C)/C=N/OC[C@@H](O)COCc1ccco1 | {
"ESOL (logS)": -13.956160400000002,
"LogP": 4.0370000000000035,
"Molecular Weight": 389.4920000000002,
"QED": 0.41343456991651306
} | C22H31NO5 | ['[3*]O/N=C/[C@@H](C)[C@H]([4*])C(C)C', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[4*]CC(O)C[4*]', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[3*]O[3*]', '[3*]O/N=C/[C@@H](C)[C@H]([4*])C(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O/N=C/[C@@H](C)[C@H]([4*])C(C)C', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[4*]C[8*]',... |
Cc1cccc(C(=O)NCC(O)c2ccc(F)cc2)c1O | {
"ESOL (logS)": -5.648662800000001,
"LogP": 2.303120000000001,
"Molecular Weight": 289.30600000000004,
"QED": 0.8086300595272659
} | C16H16FNO3 | ['[16*]c1cccc(C)c1O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC([8*])O', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(C)c1O', ['6', '16']], ['[4*]CC([8*])O', '[16*]c1ccc(F)cc1', ['8', '16']]] |
Cc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCCCCC4)nn3)c2)cc1C | {
"ESOL (logS)": -8.964035400000004,
"LogP": 4.941640000000004,
"Molecular Weight": 436.58100000000036,
"QED": 0.6129794924638337
} | C24H28N4O2S | ['[12*]S(=O)(=O)c1ccc(C)c(C)c1', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[14*]c1ccc([14*])nn1', '[5*]N1CCCCCC1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)c(C)c1', ['5', '12']], ['[5*]N1CCCCCC1', '[14*]c1ccc([14*])nn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[14*]c1ccc([14*])nn1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
N#Cc1cnn(-c2ccccc2)c1NC(=O)c1ccccc1 | {
"ESOL (logS)": -5.4051784000000005,
"LogP": 2.9962800000000005,
"Molecular Weight": 288.31,
"QED": 0.8049927292402096
} | C17H12N4O | ['[9*]n1ncc(C#N)c1[14*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1ncc(C#N)c1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[9*]n1ncc(C#N)c1[14*]', '[16*]c1ccccc1', ['9', '16']]] |
O=C(N[C@@H](c1ccc(Cl)c(Cl)c1)C1CCN(Cc2ccccc2)CC1)c1ccc2cnccc2c1 | {
"ESOL (logS)": -11.506345200000005,
"LogP": 6.924900000000006,
"Molecular Weight": 504.46100000000024,
"QED": 0.30996192161604585
} | C29H27Cl2N3O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])[8*]', '[16*]c1ccc(Cl)c(Cl)c1', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[16*]c1ccccc1', '[16*]c1ccc2cnccc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2cnccc2c1', ['6', '16']], ['[4*]C([8*])[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[4*]C([8*])[8*]', '[16*]c1ccc(Cl)c(Cl)c1', ['8', '16']], ['[4*]C[... |
Cc1nc(C)c(CCNC(=O)N2CCCCC2c2cn[nH]c2)s1 | {
"ESOL (logS)": -6.3377324,
"LogP": 2.962340000000001,
"Molecular Weight": 333.46099999999996,
"QED": 0.9031803160896374
} | C16H23N5OS | ['[14*]c1sc(C)nc1C', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCCC1[13*]', '[16*]c1cn[nH]c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCCC1[13*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[14*]c1sc(C)nc1C', ['8', '14']], ['[5*]N1CCCCC1[13*]', '[16*]c1cn[nH]c1', ['13', '16']]] |
N=C(N)NCCCCC(=O)N1CCC[C@@H]1C(=O)N1C[C@@H](O)C[C@@H]1C(=O)NCC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N(CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C1CCCCC1 | {
"ESOL (logS)": -22.941338799999993,
"LogP": -2.0776600000000034,
"Molecular Weight": 1121.3329999999996,
"QED": 0.027323374309379627
} | C52H76N14O12S | ['[5*]NC(=N)N', '[1*]C(=O)CCCC[4*]', '[5*]N1CCC[C@@H]1[13*]', '[1*]C([6*])=O', '[5*]N1C[C@@H](O)C[C@@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[14*]c1cccs1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CO', '[5*]N1Cc2ccccc2C[C@@H]1[13*]', '[1*]C([6*])=O', '[5*]N([5*])... | [['[1*]C(=O)CCCC[4*]', '[5*]N1CCC[C@@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1C[C@@H](O)C[C@@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CO', '[5*]N1Cc2ccccc2C[C@@... |
NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c3c2-c2ccccc2OC3)cc1 | {
"ESOL (logS)": -5.326921400000002,
"LogP": 3.097900000000002,
"Molecular Weight": 395.3620000000001,
"QED": 0.7224096467235365
} | C17H12F3N3O3S | ['[16*]c1ccc(S(N)(=O)=O)cc1', '[9*]n1nc([14*])c2c1-c1ccccc1OC2', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[9*]n1nc([14*])c2c1-c1ccccc1OC2', ['8', '14']], ['[9*]n1nc([14*])c2c1-c1ccccc1OC2', '[16*]c1ccc(S(N)(=O)=O)cc1', ['9', '16']]] |
Cc1ccc(S(=O)(=O)CCC(=O)NC2CCC(C)CC2)cc1 | {
"ESOL (logS)": -7.079283200000001,
"LogP": 2.853720000000001,
"Molecular Weight": 323.4580000000001,
"QED": 0.9060385453835482
} | C17H25NO3S | ['[1*]C(=O)CCS(=O)(=O)c1ccc(C)cc1', '[5*]N[5*]', '[15*]C1CCC(C)CC1'] | [['[1*]C(=O)CCS(=O)(=O)c1ccc(C)cc1', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCC(C)CC1', ['5', '15']]] |
N#C/C(=C(/O)COC(=O)CSc1ccc(Cl)cc1)c1nc2ccccc2[nH]1 | {
"ESOL (logS)": -8.968148200000002,
"LogP": 4.344480000000003,
"Molecular Weight": 399.85900000000004,
"QED": 0.27657534883717655
} | C19H14ClN3O3S | ['[7*]=C(C#N)c1nc2ccccc2[nH]1', '[4*]CC(=[7*])O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC(=[7*])O', ['3', '4']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[7*]=C(C#N)c1nc2ccccc2[nH]1', '[4*]CC(=[7*])O', ['7', '7']], ['[11*]S[11*]', '[16*]c1ccc(Cl)cc1', ['11', '16']]] |
C=CCOc1ccc2c(c1)c(S(=O)(=O)c1ccc(C)cc1)cn2COC | {
"ESOL (logS)": -9.482308200000002,
"LogP": 3.951220000000003,
"Molecular Weight": 371.45800000000014,
"QED": 0.5902133412012751
} | C20H21NO4S | ['[4*]CC=C', '[3*]O[3*]', '[9*]n1cc(S(=O)(=O)c2ccc(C)cc2)c2cc([16*])ccc21', '[8*]COC'] | [['[3*]O[3*]', '[4*]CC=C', ['3', '4']], ['[3*]O[3*]', '[9*]n1cc(S(=O)(=O)c2ccc(C)cc2)c2cc([16*])ccc21', ['3', '16']], ['[8*]COC', '[9*]n1cc(S(=O)(=O)c2ccc(C)cc2)c2cc([16*])ccc21', ['8', '9']]] |
COc1ccc(C2CC(c3ccc(NC(=O)c4cc(Cl)ccc4OC)cc3)=NN2)cc1 | {
"ESOL (logS)": -9.701014200000003,
"LogP": 5.048200000000005,
"Molecular Weight": 435.9110000000001,
"QED": 0.568058550024394
} | C24H22ClN3O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[13*]C1CC(c2ccc([16*])cc2)=NN1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1[16*]', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[13*]C1CC(c2ccc([16*])cc2)=NN1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1[16*]', ['6', '16']], ['[13*]C1CC(c2ccc([16*])cc2)=NN1', '[16*]c1ccc([16*])cc... |
CN(C)c1nc(-c2cccc(NS(C)(=O)=O)c2)nc2ccccc12 | {
"ESOL (logS)": -6.249637800000001,
"LogP": 2.734300000000001,
"Molecular Weight": 342.42400000000004,
"QED": 0.7889126382073467
} | C17H18N4O2S | ['[5*]N(C)C', '[14*]c1nc([14*])c2ccccc2n1', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N(C)C', '[14*]c1nc([14*])c2ccccc2n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[14*]c1nc([14*])c2ccccc2n1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
Cc1cccc(Nc2nc(-c3ccc(Br)cc3)c(C)s2)n1 | {
"ESOL (logS)": -7.320401200000002,
"LogP": 5.328040000000002,
"Molecular Weight": 360.2800000000001,
"QED": 0.6862097073064272
} | C16H14BrN3S | ['[14*]c1cccc(C)n1', '[5*]N[5*]', '[14*]c1nc([14*])c(C)s1', '[16*]c1ccc(Br)cc1'] | [['[5*]N[5*]', '[14*]c1cccc(C)n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc([14*])c(C)s1', ['5', '14']], ['[14*]c1nc([14*])c(C)s1', '[16*]c1ccc(Br)cc1', ['14', '16']]] |
Cc1cccc(Nc2nc(N[C@@H]3CCCNC3)ncc2C(N)=O)c1 | {
"ESOL (logS)": -6.0322994,
"LogP": 1.7914199999999996,
"Molecular Weight": 326.4040000000001,
"QED": 0.667561399475863
} | C17H22N6O | ['[16*]c1cccc(C)c1', '[5*]N[5*]', '[14*]c1ncc([16*])c([14*])n1', '[5*]N[5*]', '[15*][C@@H]1CCCNC1', '[6*]C(N)=O'] | [['[5*]N[5*]', '[14*]c1ncc([16*])c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncc([16*])c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']], ['[5*]N[5*]', '[15*][C@@H]1CCCNC1', ['5', '15']], ['[6*]C(N)=O', '[14*]c1ncc([16*])c([14*])n1', ['6', '16']]] |
CC(OC(=O)c1ccsc1)c1ccc2c(c1)OCCO2 | {
"ESOL (logS)": -5.695607000000001,
"LogP": 3.4373000000000014,
"Molecular Weight": 290.3400000000001,
"QED": 0.8123079594729464
} | C15H14O4S | ['[4*]C([8*])C', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccsc1', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C([8*])C', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccsc1', ['6', '16']], ['[4*]C([8*])C', '[16*]c1ccc2c(c1)OCCO2', ['8', '16']]] |
COc1ccc(NC(=O)CCn2ncc3cc(OC)ccc32)cc1 | {
"ESOL (logS)": -7.8431306,
"LogP": 3.082300000000001,
"Molecular Weight": 325.36800000000005,
"QED": 0.7562199912985864
} | C18H19N3O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[9*]n1ncc2cc([16*])ccc21', '[3*]OC'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[9*]n1ncc2cc([16*])ccc21', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)CC[8*]', '[9*]n1ncc2cc([16*])ccc21', ['8', '9']]] |
CCOc1cc(C#N)ccc1OS(=O)(=O)c1ccc(C#N)cc1 | {
"ESOL (logS)": -6.815470600000001,
"LogP": 2.5963600000000007,
"Molecular Weight": 328.34900000000005,
"QED": 0.782038445120682
} | C16H12N2O4S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc(C#N)cc1[16*]', '[3*]OS(=O)(=O)c1ccc(C#N)cc1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1[16*]', ['3', '16']], ['[3*]OS(=O)(=O)c1ccc(C#N)cc1', '[16*]c1ccc(C#N)cc1[16*]', ['3', '16']]] |
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ccccc1C#N | {
"ESOL (logS)": -5.8432144,
"LogP": 2.3064,
"Molecular Weight": 320.35200000000003,
"QED": 0.9002511261196258
} | C18H16N4O2 | ['[16*]c1c(C)[nH]c(=O)c(C#N)c1C', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[16*]c1ccccc1C#N'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1C#N', ['5', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1c(C)[nH]c(=O)c(C#N)c1C', ['8', '16']]] |
COc1ccc(N2CCN(C(=O)CCCCCn3c(=O)[nH]c4ccsc4c3=O)CC2)cc1 | {
"ESOL (logS)": -9.744254600000001,
"LogP": 2.6691000000000003,
"Molecular Weight": 456.56800000000015,
"QED": 0.5268026855309862
} | C23H28N4O4S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N1CCN([5*])CC1', '[1*]C(=O)CCCCC[8*]', '[9*]n1c(=O)[nH]c2ccsc2c1=O'] | [['[1*]C(=O)CCCCC[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)CCCCC[8*]', '[9*]n1c(=O)[nH]c2ccsc2c1=O', ['8', '9']]] |
CC(O)(c1ccc(F)cc1)c1ccnc(Nc2ccc(C#N)cc2)n1 | {
"ESOL (logS)": -6.607666200000001,
"LogP": 3.4867800000000013,
"Molecular Weight": 334.3540000000001,
"QED": 0.7631271705810744
} | C19H15FN4O | ['[8*]C([8*])(C)O', '[16*]c1ccc(F)cc1', '[14*]c1ccnc([14*])n1', '[5*]N[5*]', '[16*]c1ccc(C#N)cc1'] | [['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(C#N)cc1', ['5', '16']], ['[8*]C([8*])(C)O', '[14*]c1ccnc([14*])n1', ['8', '14']], ['[8*]C([8*])(C)O', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CS(=O)(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1 | {
"ESOL (logS)": -4.8507142000000005,
"LogP": 2.043,
"Molecular Weight": 306.3910000000001,
"QED": 0.9411548593903708
} | C14H18N4O2S | ['[12*]S(C)(=O)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[14*]c1nnc2n1CCCCC2'] | [['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[14*]c1nnc2n1CCCCC2', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CCc1onc(C)c1NC(=O)N1CCCC(Cc2noc(C)n2)C1 | {
"ESOL (logS)": -6.120797600000001,
"LogP": 2.723440000000001,
"Molecular Weight": 333.39200000000005,
"QED": 0.9236713510221358
} | C16H23N5O3 | ['[8*]CC', '[14*]c1onc(C)c1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', '[8*]C[8*]', '[14*]c1noc(C)n1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[5*]N[5*]', '[14*]c1onc(C)c1[16*]', ['5', '16']], ['[8*]CC', '[14*]c1onc(C)c1[16*]', ['8', '14']], ['[8*]C[8*]', '[14*]c1noc(C)n1', ['8', '14']], ['[8*]C[8*]', '[5*]N1CCCC([15*])C1', ['8', '15']]] |
O/N=C(\NCC1CCCCC1)c1ccnc(Oc2cccc3c2CCCC3)c1 | {
"ESOL (logS)": -8.683716800000004,
"LogP": 5.058400000000004,
"Molecular Weight": 379.5040000000002,
"QED": 0.32980774153018
} | C23H29N3O2 | ['[5*]N/C(=N\\O)c1ccnc([14*])c1', '[4*]C[8*]', '[15*]C1CCCCC1', '[3*]O[3*]', '[16*]c1cccc2c1CCCC2'] | [['[3*]O[3*]', '[5*]N/C(=N\\O)c1ccnc([14*])c1', ['3', '14']], ['[3*]O[3*]', '[16*]c1cccc2c1CCCC2', ['3', '16']], ['[4*]C[8*]', '[5*]N/C(=N\\O)c1ccnc([14*])c1', ['4', '5']], ['[4*]C[8*]', '[15*]C1CCCCC1', ['8', '15']]] |
COC(=O)C(NC(=O)c1ccc(OC(F)F)cc1)C(C)(C)C | {
"ESOL (logS)": -6.806424200000001,
"LogP": 2.605500000000001,
"Molecular Weight": 315.3160000000001,
"QED": 0.8483896827542469
} | C15H19F2NO4 | ['[3*]OC', '[1*]C(=O)C([4*])C(C)(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[3*]OC(F)F'] | [['[1*]C(=O)C([4*])C(C)(C)C', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C([4*])C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(OC[C@H]5CC[C@H](O)CC5)c(Cl)c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 | {
"ESOL (logS)": -19.322874199999998,
"LogP": 9.4965,
"Molecular Weight": 872.9159999999999,
"QED": 0.11202072002357968
} | C46H51Cl2N5O6S | ['[4*]CC1=C(c2ccc(Cl)cc2)CC(C)(C)CC1', '[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c(Cl)c1', '[3*]O[3*]', '[4*]C[8*]', '[15*][C@H]1CC[C@H](O)CC1', '[3*]O[3*]', '[16*]c1cnc2[nH]ccc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])c(Cl)c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cnc2[nH]ccc2c1', ['3', '16']], ['[4*]CC1=C(c2ccc(Cl)cc2)CC(C)(C)CC1', '[5*]N1CCN([5*])CC1... |
NS(=O)(=O)c1ccc2nc(-n3nc(C(F)(F)F)cc3-c3ccco3)sc2c1 | {
"ESOL (logS)": -6.248384000000002,
"LogP": 3.4082000000000017,
"Molecular Weight": 414.3900000000001,
"QED": 0.5532875246116067
} | C15H9F3N4O3S2 | ['[14*]c1nc2ccc(S(N)(=O)=O)cc2s1', '[9*]n1nc([14*])cc1[14*]', '[8*]C(F)(F)F', '[14*]c1ccco1'] | [['[8*]C(F)(F)F', '[9*]n1nc([14*])cc1[14*]', ['8', '14']], ['[9*]n1nc([14*])cc1[14*]', '[14*]c1nc2ccc(S(N)(=O)=O)cc2s1', ['9', '14']], ['[9*]n1nc([14*])cc1[14*]', '[14*]c1ccco1', ['14', '14']]] |
O=C(CSc1ncn[nH]1)Nc1ccc2c(c1)OCCO2 | {
"ESOL (logS)": -4.907605,
"LogP": 1.3066999999999998,
"Molecular Weight": 292.3200000000001,
"QED": 0.825845967009698
} | C12H12N4O3S | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1ncn[nH]1', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCCO2', ['5', '16']], ['[11*]S[11*]', '[14*]c1ncn[nH]1', ['11', '14']]] |
O=C(Nc1nc(-c2cccnc2)cs1)c1ccccc1C(F)(F)F | {
"ESOL (logS)": -6.7158954,
"LogP": 4.476200000000001,
"Molecular Weight": 349.33700000000005,
"QED": 0.7586333878738383
} | C16H10F3N3OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[16*]c1cccnc1', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']], ['[14*]c1csc([14*])n1', '[16*]c1cccnc1', ['14', '16']]] |
CCc1nnc(SCC(=O)Nc2ccc(C)cc2)o1 | {
"ESOL (logS)": -6.546432400000001,
"LogP": 2.671220000000001,
"Molecular Weight": 277.34900000000005,
"QED": 0.8509321741950808
} | C13H15N3O2S | ['[8*]CC', '[14*]c1nnc([14*])o1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(C)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[8*]CC', '[14*]c1nnc([14*])o1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']]] |
CCCOC(=O)N1CCC(NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)CC1 | {
"ESOL (logS)": -11.418986800000003,
"LogP": 6.548720000000006,
"Molecular Weight": 549.8860000000001,
"QED": 0.37827905828412944
} | C26H27Cl3N4O3 | ['[4*]CCC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1nc([14*])c(C)c1[14*]', '[16*]c1ccc(Cl)cc1Cl', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[9*]n1nc([14*])c(C)c1[14*]', ['6', '14']], ['[9*]n1nc([14*])c(C)c1[14... |
CC(=O)NCC(=O)Nc1ccc(Sc2ccccc2)cc1C | {
"ESOL (logS)": -7.1884586000000015,
"LogP": 3.2208200000000016,
"Molecular Weight": 314.4100000000001,
"QED": 0.8906607897267546
} | C17H18N2O2S | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', '[11*]S[11*]', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[11*]S[11*]', '[16*]c1ccc([16*])c(C)c1', ['11', '16']], ['[11*]S[11*]', '[16*]c1ccccc1', ['11', '16']]] |
CCN(CC)CCN(C(C)=O)C1c2ccccc2OCc2ncccc21 | {
"ESOL (logS)": -8.257320200000002,
"LogP": 3.253700000000002,
"Molecular Weight": 353.4660000000001,
"QED": 0.7996632924099756
} | C21H27N3O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC[4*]', '[5*]N([5*])C1c2ccccc2OCc2ncccc21', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N([5*])C1c2ccccc2OCc2ncccc21', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])C1c2ccccc2OCc2ncccc21', ['4', '5']]] |
NC(=O)NCC1CCCCN1C(=O)c1ccc(Cl)s1 | {
"ESOL (logS)": -4.901788799999999,
"LogP": 2.0645,
"Molecular Weight": 301.799,
"QED": 0.89645994904908
} | C12H16ClN3O2S | ['[1*]C(N)=O', '[5*]N[5*]', '[4*]C[8*]', '[5*]N1CCCCC1[13*]', '[1*]C([6*])=O', '[14*]c1ccc(Cl)s1'] | [['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCCC1[13*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc(Cl)s1', ['6', '14']], ['[4*]C[8*]', '[5*]N1CCCCC1[13*]', ['8', '13']]] |
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