smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cc1cc(CNC(=O)COc2ccc(C(N)=O)cc2)c(C)o1 | {
"ESOL (logS)": -6.8234862,
"LogP": 1.6905399999999997,
"Molecular Weight": 302.33000000000004,
"QED": 0.8486100743162461
} | C16H18N2O4 | ['[16*]c1cc(C)oc1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[6*]C(N)=O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cc(C)oc1C', ['8', '16']]] |
CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4CCC(N(C)C)CC4)cn3)nc2n1C1CCCC1 | {
"ESOL (logS)": -9.053151800000004,
"LogP": 3.5530000000000017,
"Molecular Weight": 504.6390000000004,
"QED": 0.5480003057617512
} | C27H36N8O2 | ['[5*]N(C)C', '[1*]C([6*])=O', '[9*]n1c([14*])cc2cnc([14*])nc21', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[5*]N(C)C', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N[5*]', '[9*]n1c([14*])cc2cnc([14*])nc21', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[5*]N(C)C', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[9*]n1c([14*])cc2cnc([14*])nc21', ['... |
Cc1cc(C)n(-c2cncc(N3CCOC(C)(C)C3)n2)n1 | {
"ESOL (logS)": -3.8991096000000005,
"LogP": 1.89434,
"Molecular Weight": 287.367,
"QED": 0.8440453333305729
} | C15H21N5O | ['[9*]n1nc(C)cc1C', '[14*]c1cncc([14*])n1', '[5*]N1CCOC(C)(C)C1'] | [['[5*]N1CCOC(C)(C)C1', '[14*]c1cncc([14*])n1', ['5', '14']], ['[9*]n1nc(C)cc1C', '[14*]c1cncc([14*])n1', ['9', '14']]] |
CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O | {
"ESOL (logS)": -17.871132099999997,
"LogP": 0.4567699999999947,
"Molecular Weight": 1088.2849999999999,
"QED": 0.03432667483272557
} | C55H73N15O9 | ['[1*]C(=O)[C@H]([4*])CCCC', '[5*]N[5*]', '[1*]C(C)=O', '[5*]N[5*]', '[13*][C@@H]1CCCCNC(=O)C[C@H]([15*])C(=O)N[C@@H]([13*])C(=O)N[C@H]([13*])C(=O)N[C@@H]([13*])C(=O)N(C)[C@@H]([13*])C(=O)N1', '[6*]C(N)=O', '[8*]C[8*]', '[16*]c1c[nH]c2ccccc12', '[4*]CCC[8*]', '[5*]NC(=N)N', '[8*]C[8*]', '[16*]c1ccc2ccccc2c1', '[8*]C[8*... | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])CCCC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])CCCC', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[8*]', '[5*]NC(=N)N', ['4', '5']], ['[5*]N[5*]', '[13*][C@@H]1CCCCNC(=O)C[C@H]([15*])C(=O)N[C@@H]([13*])C(=O)N[C@H]([13*])C(=O)N[C@@H]([13*])C(=O)N(C)[C@@H]([1... |
N#Cc1c(O)nc(SCc2cccc(F)c2F)nc1-c1ccc(Cl)cc1 | {
"ESOL (logS)": -7.9360582000000015,
"LogP": 4.9447800000000015,
"Molecular Weight": 389.8140000000001,
"QED": 0.5049567482851869
} | C18H10ClF2N3OS | ['[14*]c1nc([14*])c(C#N)c(O)n1', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1cccc(F)c1F', '[16*]c1ccc(Cl)cc1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1cccc(F)c1F', ['8', '16']], ['[11*]S[11*]', '[14*]c1nc([14*])c(C#N)c(O)n1', ['11', '14']], ['[14*]c1nc([14*])c(C#N)c(O)n1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
CCC(C)[C@@H]1NC(=O)N(CCCN2CCCC2=O)C1=O | {
"ESOL (logS)": -6.368609199999999,
"LogP": 0.9653999999999998,
"Molecular Weight": 281.35599999999994,
"QED": 0.737400961395938
} | C14H23N3O3 | ['[8*]C(C)CC', '[10*]N1C(=O)N[C@@H]([13*])C1=O', '[8*]CCC[8*]', '[10*]N1CCCC1=O'] | [['[8*]CCC[8*]', '[10*]N1C(=O)N[C@@H]([13*])C1=O', ['8', '10']], ['[8*]CCC[8*]', '[10*]N1CCCC1=O', ['8', '10']], ['[8*]C(C)CC', '[10*]N1C(=O)N[C@@H]([13*])C1=O', ['8', '13']]] |
C[C@H](NC(=O)[C@@H](CS)Cc1ccccc1Cl)C(=O)N1CCC[C@@H]1C(=O)O | {
"ESOL (logS)": -8.2967984,
"LogP": 2.0088,
"Molecular Weight": 398.91200000000026,
"QED": 0.6130340328222665
} | C18H23ClN2O4S | ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@H](C[8*])CS', '[16*]c1ccccc1Cl', '[5*]N1CCC[C@@H]1[13*]', '[6*]C(=O)O'] | [['[1*]C(=O)[C@H](C[8*])CS', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N1CCC[C@@H]1[13*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['4', '5']], ['[6*]C(=O)O', '[5*]N1CCC[C@@H]1[13*]', ['6', '13']], ['[1*]C(=O)[C@H](C[8*])CS', '[16*]c1ccccc1Cl', ['8', '16']]] |
CCOc1cc(NC(=O)CCn2cncn2)ccc1OC | {
"ESOL (logS)": -7.4379486,
"LogP": 1.7142,
"Molecular Weight": 290.32300000000004,
"QED": 0.8396064313894781
} | C14H18N4O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[9*]n1cncn1', '[3*]OC'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C(=O)CC[8*]', '[9*]n1cncn1', ['8', '9']]] |
COc1ccnc(C(=O)Nc2cc(F)c(OC)cc2OC)c1 | {
"ESOL (logS)": -6.617260600000001,
"LogP": 2.4988,
"Molecular Weight": 306.29300000000006,
"QED": 0.91881758950819
} | C15H15FN2O4 | ['[3*]OC', '[14*]c1cc([16*])ccn1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cc([16*])c(F)cc1[16*]', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cc([16*])ccn1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(F)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(F)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc([16*])c(F)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', ['6', '14'... |
Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)cc1 | {
"ESOL (logS)": -7.251536400000001,
"LogP": 2.44322,
"Molecular Weight": 467.4690000000001,
"QED": 0.4958350859458373
} | C21H20F3N3O4S | ['[16*]c1ccc(C)cc1', '[11*]S[11*]', '[13*][C@@H]1O[C@H]([13*])[C@H](O)[C@H]([15*])[C@H]1O', '[8*]CO', '[9*]n1cc([14*])nn1', '[16*]c1cc(F)c(F)c(F)c1'] | [['[8*]CO', '[13*][C@@H]1O[C@H]([13*])[C@H](O)[C@H]([15*])[C@H]1O', ['8', '13']], ['[9*]n1cc([14*])nn1', '[13*][C@@H]1O[C@H]([13*])[C@H](O)[C@H]([15*])[C@H]1O', ['9', '15']], ['[11*]S[11*]', '[13*][C@@H]1O[C@H]([13*])[C@H](O)[C@H]([15*])[C@H]1O', ['11', '13']], ['[11*]S[11*]', '[16*]c1ccc(C)cc1', ['11', '16']], ['[9*]n... |
C=CC(=O)N1C[C@H](Nc2ncnc3[nH]ccc23)CC[C@@H]1C | {
"ESOL (logS)": -4.652415199999999,
"LogP": 1.9352999999999994,
"Molecular Weight": 285.35100000000006,
"QED": 0.8451673485107614
} | C15H19N5O | ['[1*]C(=O)C=C', '[5*]N1C[C@H]([15*])CC[C@@H]1C', '[5*]N[5*]', '[14*]c1ncnc2[nH]ccc12'] | [['[1*]C(=O)C=C', '[5*]N1C[C@H]([15*])CC[C@@H]1C', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncnc2[nH]ccc12', ['5', '14']], ['[5*]N[5*]', '[5*]N1C[C@H]([15*])CC[C@@H]1C', ['5', '15']]] |
CCN(C)c1ccc(C(=O)NCCC(=O)NC)cc1 | {
"ESOL (logS)": -6.218132199999999,
"LogP": 1.0086,
"Molecular Weight": 263.34099999999995,
"QED": 0.8049267659293572
} | C14H21N3O2 | ['[4*]CC', '[5*]N([5*])C', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]NC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]NC', ['1', '5']], ['[4*]CC', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
O=C(O)CN(C(=O)c1ccc(SCc2ccccc2B(O)O)nc1)c1ccc(F)cc1 | {
"ESOL (logS)": -9.1078642,
"LogP": 1.9241999999999997,
"Molecular Weight": 440.2610000000001,
"QED": 0.36269771350981184
} | C21H18BFN2O5S | ['[4*]CC(=O)O', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccccc1B(O)O', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC(=O)O', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[5*]N([5*])[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1B(O)O', ['8', '16']], ['[11*]S[11*]', '[... |
CCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)=O)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1 | {
"ESOL (logS)": -6.785689000000001,
"LogP": 2.3959,
"Molecular Weight": 484.5600000000003,
"QED": 0.5656830254434071
} | C27H28N6O3 | ['[8*]CC', '[14*]c1ncnc([14*])c1C#Cc1ccc(N)nc1', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[1*]C(C)=O', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[8*]CC', '[14*]c1ncnc([14*])c1C#Cc1ccc(N)nc1', ['8', '14']], ['[14*]c1ncnc([14*])c1C#Cc1ccc(N)n... |
Cc1ccc(NC(=O)Cc2noc3ccc(C)cc23)nc1 | {
"ESOL (logS)": -5.377282200000001,
"LogP": 3.0208400000000015,
"Molecular Weight": 281.315,
"QED": 0.8009097476836242
} | C16H15N3O2 | ['[14*]c1ccc(C)cn1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1noc2ccc(C)cc12'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc(C)cn1', ['5', '14']], ['[1*]C(=O)C[8*]', '[14*]c1noc2ccc(C)cc12', ['8', '14']]] |
O=C(CC1CCCC1)Nc1ccc(N2CCCC2)cn1 | {
"ESOL (logS)": -6.247334,
"LogP": 3.2006000000000014,
"Molecular Weight": 273.38,
"QED": 0.9159446412646676
} | C16H23N3O | ['[1*]C(=O)C[8*]', '[15*]C1CCCC1', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[5*]N1CCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[5*]N1CCCC1', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[1*]C(=O)C[8*]', '[15*]C1CCCC1', ['8', '15']]] |
Nc1cc(F)c(F)cc1NC(=O)c1ccccc1F | {
"ESOL (logS)": -4.5577684000000005,
"LogP": 2.9384000000000015,
"Molecular Weight": 266.22200000000004,
"QED": 0.8209739635739689
} | C13H9F3N2O | ['[16*]c1cc(F)c(F)cc1N', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(F)c(F)cc1N', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1F', ['6', '16']]] |
CN1C(=O)Cc2cc(-c3csc(-c4cnccn4)n3)ccc21 | {
"ESOL (logS)": -4.657049200000001,
"LogP": 2.7860000000000005,
"Molecular Weight": 308.36600000000004,
"QED": 0.7302032926760236
} | C16H12N4OS | ['[16*]c1ccc2c(c1)CC(=O)N2C', '[14*]c1csc([14*])n1', '[14*]c1cnccn1'] | [['[14*]c1csc([14*])n1', '[14*]c1cnccn1', ['14', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccc2c(c1)CC(=O)N2C', ['14', '16']]] |
CC(C)N(C(=O)CCc1cccc(F)c1F)C1CCOCC1 | {
"ESOL (logS)": -7.425948400000003,
"LogP": 3.3134000000000023,
"Molecular Weight": 311.3720000000001,
"QED": 0.834720190099323
} | C17H23F2NO2 | ['[4*]C(C)C', '[5*]N([5*])[5*]', '[1*]C(=O)CC[8*]', '[16*]c1cccc(F)c1F', '[15*]C1CCOCC1'] | [['[1*]C(=O)CC[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CCOCC1', ['5', '15']], ['[1*]C(=O)CC[8*]', '[16*]c1cccc(F)c1F', ['8', '16']]] |
Cc1cnc(NC(=O)CCOc2ccc(F)cc2Cl)s1 | {
"ESOL (logS)": -7.462088400000002,
"LogP": 3.651620000000002,
"Molecular Weight": 314.769,
"QED": 0.9161384718111723
} | C13H12ClFN2O2S | ['[14*]c1ncc(C)s1', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[3*]O[3*]', '[16*]c1ccc(F)cc1Cl'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1Cl', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncc(C)s1', ['5', '14']]] |
COc1ccc(CCNC(=O)c2ccc(CN3CCOCC3)cc2)cc1 | {
"ESOL (logS)": -8.462527000000001,
"LogP": 2.4999000000000002,
"Molecular Weight": 354.45000000000016,
"QED": 0.8300379508646584
} | C21H26N2O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])c... |
N=C(N)c1ccc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)s1 | {
"ESOL (logS)": -10.275844700000002,
"LogP": 1.4285700000000001,
"Molecular Weight": 461.5880000000003,
"QED": 0.20215872926777534
} | C22H31N5O4S | ['[14*]c1ccc(C(=N)N)s1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CC=C[C@H]1[13*]', '[1*]C(=O)[C@H]([4*])C[8*]', '[15*]C1CCCCC1', '[5*]N[5*]', '[4*]CC(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N1CC=C[C@H]1[13*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CC=C[C@H]1[13*]', ['6', '13']], ['[4*]C[8*]'... |
Cc1ccccc1-c1ccc(SCC(=O)N2CCCc3ccccc32)nn1 | {
"ESOL (logS)": -7.713899000000001,
"LogP": 4.523520000000003,
"Molecular Weight": 375.49700000000007,
"QED": 0.628984635321656
} | C22H21N3OS | ['[16*]c1ccccc1C', '[14*]c1ccc([14*])nn1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N1CCCc2ccccc21'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCc2ccccc21', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1ccc([14*])nn1', ['11', '14']], ['[14*]c1ccc([14*])nn1', '[16*]c1ccccc1C', ['14', '16']]] |
O=[N+]([O-])c1ccc(C(c2c(O)ncnc2O)c2c(O)ncnc2O)cc1 | {
"ESOL (logS)": -4.832910399999999,
"LogP": 1.1773999999999993,
"Molecular Weight": 357.28200000000004,
"QED": 0.39144131189127473
} | C15H11N5O6 | ['[16*]c1ccc([N+](=O)[O-])cc1', '[8*]C([8*])[8*]', '[16*]c1c(O)ncnc1O', '[16*]c1c(O)ncnc1O'] | [['[8*]C([8*])[8*]', '[16*]c1ccc([N+](=O)[O-])cc1', ['8', '16']], ['[8*]C([8*])[8*]', '[16*]c1c(O)ncnc1O', ['8', '16']], ['[8*]C([8*])[8*]', '[16*]c1c(O)ncnc1O', ['8', '16']]] |
COc1ccc(C2CCCN2C(=O)c2cc(C)nn2C)cc1OC | {
"ESOL (logS)": -6.227782600000001,
"LogP": 2.723020000000001,
"Molecular Weight": 329.4000000000001,
"QED": 0.8653133925882414
} | C18H23N3O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[14*]c1cc(C)nn1C', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1cc(C)nn1C', ['6', '14']], ['[5*]N1CCCC1[13*]', '[16*]c1ccc([16*])c([16*])c1', ['13', '16']]] |
CN(C)C(=O)CNC(=O)CNC(=O)c1ccsc1 | {
"ESOL (logS)": -4.6136702,
"LogP": -0.3177000000000001,
"Molecular Weight": 269.32599999999996,
"QED": 0.7688798903368491
} | C11H15N3O3S | ['[5*]N(C)C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccsc1'] | [['[1*]C(=O)C[4*]', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccsc1', ['6', '16']]] |
CC(=O)NCC1CCCc2c1c1cc(OC(F)(F)F)ccc1n2C | {
"ESOL (logS)": -6.194866000000001,
"LogP": 3.632900000000003,
"Molecular Weight": 340.345,
"QED": 0.9271024076729074
} | C17H19F3N2O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]CC1CCCc2c1c1cc([16*])ccc1n2C', '[3*]OC(F)(F)F'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)(F)F', '[4*]CC1CCCc2c1c1cc([16*])ccc1n2C', ['3', '16']], ['[4*]CC1CCCc2c1c1cc([16*])ccc1n2C', '[5*]N[5*]', ['4', '5']]] |
N#Cc1ccccc1COc1ccc(C(=O)N2CCC(O)CC2)cc1 | {
"ESOL (logS)": -6.278157600000001,
"LogP": 2.734180000000001,
"Molecular Weight": 336.391,
"QED": 0.9315457332284993
} | C20H20N2O3 | ['[16*]c1ccccc1C#N', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N1CCC(O)CC1'] | [['[1*]C([6*])=O', '[5*]N1CCC(O)CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1C#N', ['8', '16']]] |
COc1cc(NC(=N)c2ccccn2)ccc1-c1ccc(-c2ccccc2)o1 | {
"ESOL (logS)": -8.870870900000003,
"LogP": 5.454670000000004,
"Molecular Weight": 369.42400000000015,
"QED": 0.3621579433439836
} | C23H19N3O2 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]NC(=N)c1ccccn1', '[14*]c1ccc([14*])o1', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]NC(=N)c1ccccn1', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[14*]c1ccc([14*])o1', '[16*]c1ccc([16*])c([16*])c1', ['14', '16']], ['[14*]c1ccc([14*])o1', '[16*]c1ccccc1', ['14', '16']]] |
CC(O)CNC(=O)c1cccc(OCc2ccc3c(c2)OCCO3)c1 | {
"ESOL (logS)": -7.2998118000000005,
"LogP": 2.1474,
"Molecular Weight": 343.37900000000013,
"QED": 0.8403518030927547
} | C19H21NO5 | ['[4*]CC(C)O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC(C)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCCO2', ['8', '16']]] |
Cc1ccc(C(=O)Nc2cc(CN3CCCC3)cc(C(F)(F)F)c2)cc1Nc1ncnc2cncnc12 | {
"ESOL (logS)": -10.196017600000003,
"LogP": 5.338720000000005,
"Molecular Weight": 507.52000000000004,
"QED": 0.36378950220541356
} | C26H24F3N7O | ['[16*]c1ccc(C)c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', '[4*]C[8*]', '[5*]N1CCCC1', '[8*]C(F)(F)F', '[5*]N[5*]', '[14*]c1ncnc2cncnc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCCC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc2cncnc12', ['5', '14']], ['[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c([16*])c1', ['6', '16']], ['[4*]C[8... |
CC[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)/C=C/C(=O)O1 | {
"ESOL (logS)": -3.491299200000001,
"LogP": 2.352500000000001,
"Molecular Weight": 294.3910000000001,
"QED": 0.5752965113108056
} | C17H26O4 | ['[8*]CC', '[13*][C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)/C=C/C(=O)O1'] | [['[8*]CC', '[13*][C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)/C=C/C(=O)O1', ['8', '13']]] |
COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl | {
"ESOL (logS)": -12.797497000000007,
"LogP": 5.580480000000006,
"Molecular Weight": 544.4830000000004,
"QED": 0.34990298648928436
} | C27H31Cl2N5O3 | ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1Cl', '[5*]N[5*]', '[16*]c1cc2ncc(C#N)c([16*])c2cc1[16*]', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N1CCCN(C)CC1', '[3*]OC'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1Cl', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc2ncc(C#N)c([16*])c2cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc2ncc(C#N)c([16*])c2cc1[16*]', ['3', '16']], ['[4*]CCC[4*]', '[5*]N1CCCN(C)CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])c(Cl)cc1C... |
O=C1Nc2cc(O)c(O)cc2/C1=N/Nc1cccc(Cl)c1 | {
"ESOL (logS)": -4.196256,
"LogP": 2.5195000000000007,
"Molecular Weight": 303.70500000000004,
"QED": 0.38942879750593107
} | C14H10ClN3O3 | ['O=C1Nc2cc(O)c(O)cc2/C1=N/Nc1cccc(Cl)c1'] | [] |
CC(C)CNc1nc(NC2CCOCC2)nc(-c2cccc(C(F)(F)F)n2)n1 | {
"ESOL (logS)": -8.4188414,
"LogP": 3.611200000000002,
"Molecular Weight": 396.417,
"QED": 0.7715041485341513
} | C18H23F3N6O | ['[4*]CC(C)C', '[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', '[5*]N[5*]', '[15*]C1CCOCC1', '[14*]c1cccc([14*])n1', '[8*]C(F)(F)F'] | [['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CCOCC1', ['5', '15']], ['[8*]C(F)(F)F', '[14*]c1cccc([14*])n1', ['8', '14']], ['[14*]c1nc([14*])nc([14*])n1', '[14*]c1cccc([14*])n1', ['14... |
Nc1ccc(F)c(F)c1NCCN1CCOCC1 | {
"ESOL (logS)": -4.8125538,
"LogP": 1.2911,
"Molecular Weight": 257.284,
"QED": 0.7980777187999548
} | C12H17F2N3O | ['[16*]c1c(N)ccc(F)c1F', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCOCC1'] | [['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1c(N)ccc(F)c1F', ['5', '16']]] |
CC(C)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](N)CSSC[C@H](C(N)=O)NC1=O | {
"ESOL (logS)": -6.299305999999991,
"LogP": -6.339800000000014,
"Molecular Weight": 779.8999999999999,
"QED": 0.042430687235372445
} | C28H49N11O11S2 | ['[8*]C(C)C', '[13*][C@@H]1NC(=O)[C@@H]([13*])NC(=O)[C@H](N)CSSC[C@H]([13*])NC(=O)[C@@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@@H]([13*])NC1=O', '[8*][C@@H](C)O', '[8*]CC(=O)O', '[8*]CO', '[8*]CCCN=C(N)N', '[6*]C(N)=O'] | [['[6*]C(N)=O', '[13*][C@@H]1NC(=O)[C@@H]([13*])NC(=O)[C@H](N)CSSC[C@H]([13*])NC(=O)[C@@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@@H]([13*])NC1=O', ['6', '13']], ['[8*]C(C)C', '[13*][C@@H]1NC(=O)[C@@H]([13*])NC(=O)[C@H](N)CSSC[C@H]([13*])NC(=O)[C@@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@@H]([13*])NC1=O', ['8', '13']], ['[8*][C@@... |
COC(=O)c1ccc(C(C)Sc2nnnn2C(C)(C)C)o1 | {
"ESOL (logS)": -5.8727798,
"LogP": 2.6610000000000005,
"Molecular Weight": 310.3790000000001,
"QED": 0.6337766426946043
} | C13H18N4O3S | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1ccc([14*])o1', '[4*]C([8*])C', '[11*]S[11*]', '[9*]n1nnnc1[14*]', '[8*]C(C)(C)C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]C([8*])C', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[8*]C(C)(C)C', '[9*]n1nnnc1[14*]', ['8', '9']], ['[4*]C([8*])C', '[14*]c1ccc([14*])o1', ['8', '14']], ['[11*]S[11*]', '[9*]n1nnnc1[14*]', ['11', '14']]] |
O=S(=O)(NCc1nnnn1-c1ccccc1)c1ccccc1Cl | {
"ESOL (logS)": -6.3771246,
"LogP": 1.7941999999999998,
"Molecular Weight": 349.8030000000001,
"QED": 0.7581152008015465
} | C14H12ClN5O2S | ['[12*]S(=O)(=O)c1ccccc1Cl', '[5*]N[5*]', '[4*]C[8*]', '[9*]n1nnnc1[14*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1Cl', ['5', '12']], ['[4*]C[8*]', '[9*]n1nnnc1[14*]', ['8', '14']], ['[9*]n1nnnc1[14*]', '[16*]c1ccccc1', ['9', '16']]] |
CCCCC#Cc1nc(NC2CC2)c2ncn([C@H]3[C@H](O)[C@H](O)[C@@H]4C[C@@H]43)c2n1 | {
"ESOL (logS)": -6.3267956000000005,
"LogP": 1.8548999999999998,
"Molecular Weight": 367.4530000000001,
"QED": 0.5513688486585547
} | C20H25N5O2 | ['[9*]n1cnc2c([14*])nc(C#CCCCC)nc21', '[5*]N[5*]', '[15*]C1CC1', '[15*][C@H]1[C@H](O)[C@H](O)[C@@H]2C[C@H]12'] | [['[5*]N[5*]', '[9*]n1cnc2c([14*])nc(C#CCCCC)nc21', ['5', '14']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[9*]n1cnc2c([14*])nc(C#CCCCC)nc21', '[15*][C@H]1[C@H](O)[C@H](O)[C@@H]2C[C@H]12', ['9', '15']]] |
O=c1c2ccccc2nc(SCc2cn3ccsc3n2)n1-c1ccc(F)cc1 | {
"ESOL (logS)": -7.722163600000003,
"LogP": 4.526300000000003,
"Molecular Weight": 408.48300000000006,
"QED": 0.3239489372620039
} | C20H13FN4OS2 | ['[9*]n1c([14*])nc2ccccc2c1=O', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1cn2ccsc2n1', '[16*]c1ccc(F)cc1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1cn2ccsc2n1', ['8', '14']], ['[9*]n1c([14*])nc2ccccc2c1=O', '[16*]c1ccc(F)cc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nc2ccccc2c1=O', ['11', '14']]] |
COc1ccc(C[C@@H]2NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H]3Cc4ccc(OC)c(c4)Oc4ccc(cc4)C[C@@H](C(=O)N3C)N(C)C(=O)[C@H](C)NC2=O)cc1 | {
"ESOL (logS)": -7.581970400000002,
"LogP": 1.5039000000000045,
"Molecular Weight": 756.8570000000001,
"QED": 0.3065981843460813
} | C40H48N6O9 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[13*][C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H]2Cc3ccc([16*])c(c3)Oc3ccc(cc3)C[C@@H](C(=O)N2C)N(C)C(=O)[C@H](C)NC1=O', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[13*][C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H]2Cc3ccc([16*])c(c3)Oc3ccc(cc3)C[C@@H](C(=O)N2C)N(C)C(=O)[C@H](C)NC1=O', ['3', '16']], ['[8*]C[8*]', '[13*][C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H]2Cc3ccc([16*])c(c3)Oc3ccc(cc3)C[C@@H](C(=O)N2C)N(C)... |
COc1ccc2cc(C(=O)N3CCC(c4ccsc4)CC3)[nH]c2c1 | {
"ESOL (logS)": -6.589191600000001,
"LogP": 4.257800000000003,
"Molecular Weight": 340.4480000000001,
"QED": 0.7742376528548024
} | C19H20N2O2S | ['[3*]OC', '[14*]c1cc2ccc([16*])cc2[nH]1', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[16*]c1ccsc1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]OC', '[14*]c1cc2ccc([16*])cc2[nH]1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1cc2ccc([16*])cc2[nH]1', ['6', '14']], ['[5*]N1CCC([15*])CC1', '[16*]c1ccsc1', ['15', '16']]] |
CCOc1cc(Nc2ncc(-c3ccccc3)o2)ccc1-c1cnco1 | {
"ESOL (logS)": -9.209225800000002,
"LogP": 5.138900000000003,
"Molecular Weight": 347.3740000000001,
"QED": 0.5205275034578182
} | C20H17N3O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[14*]c1cnc([14*])o1', '[16*]c1ccccc1', '[14*]c1cnco1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cnc([14*])o1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[14*]c1cnc([14*])o1', '[16*]c1ccccc1', ['14', '16']], ['[14*]c1cnco1', '[16*]c1ccc([16*])c([16*])c1', ['14', '1... |
CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCNC(=N)N)[C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C... | {
"ESOL (logS)": -89.22866630000007,
"LogP": 0.3586100000001401,
"Molecular Weight": 3071.409999999997,
"QED": 0.013896472565116851
} | C145H210Cl4N40O24S | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C(... | [['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H](N)CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4... |
Cc1cccc(-n2nnc(CO)c2-c2ccco2)c1C | {
"ESOL (logS)": -4.994642000000001,
"LogP": 2.6364400000000012,
"Molecular Weight": 269.30400000000003,
"QED": 0.7935247966874364
} | C15H15N3O2 | ['[16*]c1cccc(C)c1C', '[9*]n1nnc([14*])c1[14*]', '[8*]CO', '[14*]c1ccco1'] | [['[8*]CO', '[9*]n1nnc([14*])c1[14*]', ['8', '14']], ['[9*]n1nnc([14*])c1[14*]', '[16*]c1cccc(C)c1C', ['9', '16']], ['[9*]n1nnc([14*])c1[14*]', '[14*]c1ccco1', ['14', '14']]] |
CC[C@@H](CO)N1C(=O)[C@H](CC(=O)O)O[C@@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1 | {
"ESOL (logS)": -10.105214800000002,
"LogP": 4.248800000000003,
"Molecular Weight": 452.33400000000006,
"QED": 0.6562141470722779
} | C22H23Cl2NO5 | ['[8*][C@@H](CC)CO', '[10*]N1C(=O)[C@H]([13*])O[C@@H]([13*])[C@H]1[13*]', '[8*]CC(=O)O', '[16*]c1cccc(Cl)c1', '[16*]c1ccc(Cl)cc1'] | [['[8*][C@@H](CC)CO', '[10*]N1C(=O)[C@H]([13*])O[C@@H]([13*])[C@H]1[13*]', ['8', '10']], ['[8*]CC(=O)O', '[10*]N1C(=O)[C@H]([13*])O[C@@H]([13*])[C@H]1[13*]', ['8', '13']], ['[10*]N1C(=O)[C@H]([13*])O[C@@H]([13*])[C@H]1[13*]', '[16*]c1cccc(Cl)c1', ['13', '16']], ['[10*]N1C(=O)[C@H]([13*])O[C@@H]([13*])[C@H]1[13*]', '[16... |
CNC(=O)CSc1nnc2c(C)cc3cc(C)c(C)cc3n12 | {
"ESOL (logS)": -5.280258600000001,
"LogP": 2.6458600000000008,
"Molecular Weight": 314.41400000000004,
"QED": 0.7551222762354394
} | C16H18N4OS | ['[5*]NC', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc2c(C)cc3cc(C)c(C)cc3n12'] | [['[1*]C(=O)C[4*]', '[5*]NC', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nnc2c(C)cc3cc(C)c(C)cc3n12', ['11', '14']]] |
COC(=O)c1ccc(C2C(C(=O)c3ccc4c(c3)CC(C)O4)=C(O)C(=O)N2CCN2CCOCC2)cc1 | {
"ESOL (logS)": -9.272114000000002,
"LogP": 2.7071000000000005,
"Molecular Weight": 506.5550000000004,
"QED": 0.4515505952755948
} | C28H30N2O7 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[6*]C(=O)C1=C(O)C(=O)N([10*])C1[13*]', '[16*]c1ccc2c(c1)CC(C)O2', '[4*]CC[8*]', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]CC[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C(=O)C1=C(O)C(=O)N([10*])C1[13*]', '[16*]c1ccc2c(c1)CC(C)O2', ['6', '16']], ['[4*]CC[8*]', '[6*]C(=O)C1=C(O)C(=O)N([10*])C1[13*]', ['8', '10']], ['[6*]C(=O)C1=C(O)C(=O)N([1... |
CCCCCCCCCC[C@H](O)COCCOC[C@@H](O)Cc1cn(CCCCCCCCCC2=C[C@H](C)OC2=O)nn1 | {
"ESOL (logS)": -27.358177000000005,
"LogP": 6.098900000000007,
"Molecular Weight": 593.8500000000004,
"QED": 0.0884719869754539
} | C33H59N3O6 | ['[4*]C[C@@H](O)CCCCCCCCCC', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]C[C@@H](O)C[8*]', '[9*]n1cc([14*])nn1', '[8*]CCCCCCCCCC1=C[C@H](C)OC1=O'] | [['[3*]O[3*]', '[4*]C[C@@H](O)CCCCCCCCCC', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[C@@H](O)C[8*]', ['3', '4']], ['[8*]CCCCCCCCCC1=C[C@H](C)OC1=O', '[9*]n1cc([14*])nn1', ['8', '9']], ['[4*]C[C@@H](O)C[8*]', '[9*]n1cc([14*])nn1', ['8', '14']]] |
CCCN1CCC(N2CCCC(C(=O)O)C2)CC1.Cl | {
"ESOL (logS)": -5.649073,
"LogP": 2.0791999999999997,
"Molecular Weight": 290.8349999999999,
"QED": 0.8608813018135143
} | C14H27ClN2O2 | ['[4*]CCC', '[5*]N1CCC([15*])CC1', '[5*]N1CCCC([15*])C1', '[6*]C(=O)O', 'Cl'] | [['[4*]CCC', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N1CCCC([15*])C1', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[6*]C(=O)O', '[5*]N1CCCC([15*])C1', ['6', '15']]] |
O=C(Cc1cc2ccccc2[nH]1)N/N=C/c1c[nH]c2ccccc12 | {
"ESOL (logS)": -6.536916800000001,
"LogP": 3.3420000000000014,
"Molecular Weight": 316.36400000000003,
"QED": 0.39195393695223074
} | C19H16N4O | ['[8*]CC(=O)N/N=C/c1c[nH]c2ccccc12', '[14*]c1cc2ccccc2[nH]1'] | [['[8*]CC(=O)N/N=C/c1c[nH]c2ccccc12', '[14*]c1cc2ccccc2[nH]1', ['8', '14']]] |
O=C(N/N=C/c1cc(Cl)ccc1O)C(=O)Nc1ccccc1OC(F)(F)C(F)F | {
"ESOL (logS)": -8.565012,
"LogP": 3.3711,
"Molecular Weight": 433.745,
"QED": 0.28130705700963426
} | C17H12ClF4N3O4 | ['[1*]C(=O)C(=O)N/N=C/c1cc(Cl)ccc1O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]C(F)(F)C(F)F'] | [['[1*]C(=O)C(=O)N/N=C/c1cc(Cl)ccc1O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(F)(F)C(F)F', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']]] |
CN(C)S(=O)(=O)CC(=O)NCCc1ccc(-c2ccccc2)cc1 | {
"ESOL (logS)": -8.1033334,
"LogP": 1.9037000000000004,
"Molecular Weight": 346.452,
"QED": 0.832644947548022
} | C18H22N2O3S | ['[5*]N(C)C', '[1*]C(=O)CS([12*])(=O)=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1'] | [['[1*]C(=O)CS([12*])(=O)=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N(C)C', '[1*]C(=O)CS([12*])(=O)=O', ['5', '12']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', ['16', '16']]] |
NC1CC1c1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1 | {
"ESOL (logS)": -7.357088000000003,
"LogP": 4.420500000000003,
"Molecular Weight": 328.415,
"QED": 0.7446418219709614
} | C22H20N2O | ['[15*]C1CC1N', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[15*]C1CC1N', '[16*]c1ccc([16*])cc1', ['15', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', ['16', '16']]] |
COC(=O)CSc1nnc(N2CCCC2)n1C1CC1 | {
"ESOL (logS)": -5.7600168,
"LogP": 1.4782999999999997,
"Molecular Weight": 282.369,
"QED": 0.6019970516928995
} | C12H18N4O2S | ['[3*]OC', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', '[5*]N1CCCC1', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N1CCCC1', '[9*]n1c([14*])nnc1[14*]', ['5', '14']], ['[9*]n1c([14*])nnc1[14*]', '[15*]C1CC1', ['9', '15']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']]] |
CCC1Oc2ccc(C)cc2N(CC(=O)N2CCNCC2)C1=O | {
"ESOL (logS)": -4.2842284,
"LogP": 0.93082,
"Molecular Weight": 317.38900000000007,
"QED": 0.9008365285593066
} | C17H23N3O3 | ['[8*]CC', '[1*]C(=O)CN1C(=O)C([13*])Oc2ccc(C)cc21', '[5*]N1CCNCC1'] | [['[1*]C(=O)CN1C(=O)C([13*])Oc2ccc(C)cc21', '[5*]N1CCNCC1', ['1', '5']], ['[8*]CC', '[1*]C(=O)CN1C(=O)C([13*])Oc2ccc(C)cc21', ['8', '13']]] |
C[C@@H]1OCC[C@@H]1C(=O)Nc1ccccc1SC1CCCC1 | {
"ESOL (logS)": -7.0031706000000025,
"LogP": 4.084800000000003,
"Molecular Weight": 305.44300000000015,
"QED": 0.9104434361303153
} | C17H23NO2S | ['[15*][C@H]1CCO[C@H]1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[11*]S[11*]', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[15*][C@H]1CCO[C@H]1C', ['6', '15']], ['[11*]S[11*]', '[15*]C1CCCC1', ['11', '15']], ['[11*]S[11*]', '[16*]c1ccccc1[16*]', ['11', '16']]] |
CC(C)CCNC(=O)c1cc(Br)cn1C(C)C | {
"ESOL (logS)": -7.482275600000001,
"LogP": 3.607400000000002,
"Molecular Weight": 301.22800000000007,
"QED": 0.88545438643766
} | C13H21BrN2O | ['[4*]CCC(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1cc(Br)cc1[14*]', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cc(Br)cc1[14*]', ['6', '14']], ['[8*]C(C)C', '[9*]n1cc(Br)cc1[14*]', ['8', '9']]] |
Cc1ccc(CN2CCN(C(=O)CSc3ccccc3)CC2)cc1 | {
"ESOL (logS)": -7.614908000000003,
"LogP": 3.4315200000000026,
"Molecular Weight": 340.49200000000013,
"QED": 0.7792654349284368
} | C20H24N2OS | ['[16*]c1ccc(C)cc1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']], ['[11*]S[11*]', '[16*]c1ccccc1', ['11', '16']]] |
CC(=O)c1cc(Cl)c2c(c1)N(C)C(=O)CCO2 | {
"ESOL (logS)": -3.396224,
"LogP": 2.2879000000000005,
"Molecular Weight": 253.68499999999995,
"QED": 0.7216929172756923
} | C12H12ClNO3 | ['[6*]C(C)=O', '[16*]c1cc(Cl)c2c(c1)N(C)C(=O)CCO2'] | [['[6*]C(C)=O', '[16*]c1cc(Cl)c2c(c1)N(C)C(=O)CCO2', ['6', '16']]] |
Cc1ccc(C(=O)N2CCN(C(=O)c3n[nH]c4ccccc34)CC2)cn1 | {
"ESOL (logS)": -4.330890400000001,
"LogP": 1.86452,
"Molecular Weight": 349.3940000000001,
"QED": 0.7655704761596595
} | C19H19N5O2 | ['[16*]c1ccc(C)nc1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1n[nH]c2ccccc12'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1n[nH]c2ccccc12', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(C)nc1', ['6', '16']]] |
Cc1nnc(SCC(=O)Nc2ccc(C#N)cc2)n(N)c1=O | {
"ESOL (logS)": -4.2670352000000005,
"LogP": 0.263,
"Molecular Weight": 316.3460000000001,
"QED": 0.6116328861241889
} | C13H12N6O2S | ['[14*]c1nnc(C)c(=O)n1N', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(C#N)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#N)cc1', ['5', '16']], ['[11*]S[11*]', '[14*]c1nnc(C)c(=O)n1N', ['11', '14']]] |
N#Cc1ccccc1NS(=O)(=O)c1ccccc1C(F)(F)F | {
"ESOL (logS)": -5.9471182,
"LogP": 3.377880000000001,
"Molecular Weight": 326.299,
"QED": 0.9398276088099566
} | C14H9F3N2O2S | ['[16*]c1ccccc1C#N', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1[16*]', '[8*]C(F)(F)F'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1[16*]', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccccc1C#N', ['5', '16']], ['[8*]C(F)(F)F', '[12*]S(=O)(=O)c1ccccc1[16*]', ['8', '16']]] |
O=C(Nc1ccc2[nH]ncc2c1)c1cccc(NC(=O)c2ccc(Br)cn2)c1 | {
"ESOL (logS)": -7.704617800000001,
"LogP": 4.225000000000002,
"Molecular Weight": 436.2690000000001,
"QED": 0.4460404125802139
} | C20H14BrN5O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2[nH]ncc2c1', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc(Br)cn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2[nH]ncc2c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc(Br)cn1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
Cc1ccc(S(=O)(=O)Oc2ccc(C[C@H](NC(=O)OCc3ccccc3)C(=O)N3CCN(C(=O)c4ccccc4)C[C@@H]3C)cc2)cc1 | {
"ESOL (logS)": -13.910984200000005,
"LogP": 4.9733200000000055,
"Molecular Weight": 655.7730000000004,
"QED": 0.2394880497514804
} | C36H37N3O7S | ['[3*]OS(=O)(=O)c1ccc(C)cc1', '[16*]c1ccc([16*])cc1', '[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N1CCN([5*])[C@@H](C)C1', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N1CCN([5*])[C@@H](C)C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])[C@@H](C)C1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OS(=O)(=O)c1ccc(C)cc1', '[16*]c1ccc([16*])cc1', ['... |
Cc1nn(CCCn2cc(N)ccc2=O)c(C)c1Cl | {
"ESOL (logS)": -5.396856,
"LogP": 1.98754,
"Molecular Weight": 280.759,
"QED": 0.9312884405858566
} | C13H17ClN4O | ['[9*]n1nc(C)c(Cl)c1C', '[8*]CCC[8*]', '[9*]n1cc(N)ccc1=O'] | [['[8*]CCC[8*]', '[9*]n1nc(C)c(Cl)c1C', ['8', '9']], ['[8*]CCC[8*]', '[9*]n1cc(N)ccc1=O', ['8', '9']]] |
COc1cccc(-c2ccc(NC(=O)C3CCCN(Cc4cccc(C)n4)C3)cc2)c1 | {
"ESOL (logS)": -9.623611000000004,
"LogP": 4.916320000000004,
"Molecular Weight": 415.53700000000015,
"QED": 0.6211037325022264
} | C26H29N3O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[4*]C[8*]', '[14*]c1cccc(C)n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCCC([15*])C1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[4*]C[8*]', '[14*]c1cccc(C)n1', ['8', '14']], ['[16*]c1cccc([16*])c... |
Cc1cccnc1NC(=O)CCc1ccc2c(c1)OCO2 | {
"ESOL (logS)": -5.927465600000001,
"LogP": 2.6900200000000005,
"Molecular Weight": 284.31500000000005,
"QED": 0.9373811244159528
} | C16H16N2O3 | ['[14*]c1ncccc1C', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncccc1C', ['5', '14']], ['[1*]C(=O)CC[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
O=C(COc1ccc(-c2nnco2)cc1)NCC(F)(F)F | {
"ESOL (logS)": -6.1417458,
"LogP": 1.7938999999999998,
"Molecular Weight": 301.224,
"QED": 0.9107921057383033
} | C12H10F3N3O3 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[14*]c1nnco1', '[5*]N[5*]', '[4*]CC(F)(F)F'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[14*]c1nnco1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CN(Cc1cccnc1)c1cc(-c2ccccc2)nc2ccnn12 | {
"ESOL (logS)": -6.584807000000001,
"LogP": 3.4277000000000015,
"Molecular Weight": 315.38000000000005,
"QED": 0.5786963405957849
} | C19H17N5 | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cccnc1', '[14*]c1cc([14*])n2nccc2n1', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[14*]c1cc([14*])n2nccc2n1', ['5', '14']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']], ['[14*]c1cc([14*])n2nccc2n1', '[16*]c1ccccc1', ['14', '16']]] |
C[C@H]1CN(c2ccccn2)C[C@@]12CCN(c1cccnc1)C2=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F | {
"ESOL (logS)": -6.400097800000003,
"LogP": 3.622600000000002,
"Molecular Weight": 536.4290000000002,
"QED": 0.5582839818320581
} | C22H22F6N4O5 | ['[5*]N1C[C@H](C)[C@]2(CCN([10*])C2=O)C1', '[14*]c1ccccn1', '[16*]c1cccnc1', 'O=C(O)C(F)(F)F', 'O=C(O)C(F)(F)F'] | [['[5*]N1C[C@H](C)[C@]2(CCN([10*])C2=O)C1', '[14*]c1ccccn1', ['5', '14']], ['[5*]N1C[C@H](C)[C@]2(CCN([10*])C2=O)C1', '[16*]c1cccnc1', ['10', '16']]] |
COc1ccccc1NC(=O)N1CCC(c2nnc(-c3ccc4ccccc4n3)o2)CC1 | {
"ESOL (logS)": -7.964863000000004,
"LogP": 4.704900000000004,
"Molecular Weight": 429.4800000000002,
"QED": 0.505191992688221
} | C24H23N5O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[14*]c1nnc([14*])o1', '[14*]c1ccc2ccccc2n1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[14*]c1nnc([14*])o1', '[14*]c1ccc2ccccc2n1', ['14', '14']], ['[14*]c1nnc([14*])o1', '[5*]N1CCC([15*])CC1', ['14', '15']]] |
C/C=C/c1ccc(O[C@H](C)[C@@H](O)c2ccccc2)c(OC)c1 | {
"ESOL (logS)": -8.530364400000002,
"LogP": 4.229200000000003,
"Molecular Weight": 298.38200000000006,
"QED": 0.8670827621428474
} | C19H22O3 | ['[7*]=CC', '[7*]=Cc1ccc([16*])c([16*])c1', '[3*]O[3*]', '[4*][C@H](C)[C@H]([8*])O', '[16*]c1ccccc1', '[3*]OC'] | [['[3*]O[3*]', '[4*][C@H](C)[C@H]([8*])O', ['3', '4']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[7*]=CC', '[7*]=Cc1ccc([16*])c([16*])c1', ['7', '7']], ['[4*][C@H](C)[C@H]([8*])O', '[16*]c1ccccc1', ['8', '16']]] |
NC(=O)CC1CCN(C(=O)c2ccc(F)cc2)CC1 | {
"ESOL (logS)": -4.479239,
"LogP": 1.5532999999999995,
"Molecular Weight": 264.3,
"QED": 0.8999522615617315
} | C14H17FN2O2 | ['[8*]CC(N)=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']], ['[8*]CC(N)=O', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
Clc1ccccc1Cn1c(Cn2cnc3c(N4CCOCC4)ncnc32)nc2ccccc21 | {
"ESOL (logS)": -8.234072200000004,
"LogP": 3.7626000000000017,
"Molecular Weight": 459.94100000000026,
"QED": 0.3981508876428179
} | C24H22ClN7O | ['[16*]c1ccccc1Cl', '[8*]C[8*]', '[9*]n1c([14*])nc2ccccc21', '[8*]C[8*]', '[9*]n1cnc2c([14*])ncnc21', '[5*]N1CCOCC1'] | [['[5*]N1CCOCC1', '[9*]n1cnc2c([14*])ncnc21', ['5', '14']], ['[8*]C[8*]', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[8*]C[8*]', '[9*]n1cnc2c([14*])ncnc21', ['8', '9']], ['[8*]C[8*]', '[9*]n1c([14*])nc2ccccc21', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']]] |
C=CCN1C(=O)NC(=O)/C(=C(/CC)NCc2ccco2)C1=O | {
"ESOL (logS)": -6.516122599999999,
"LogP": 1.2976999999999999,
"Molecular Weight": 303.31800000000004,
"QED": 0.4693317359536908
} | C15H17N3O4 | ['[8*]CC=C', '[7*]=C1C(=O)NC(=O)N([10*])C1=O', '[5*]NC(=[7*])CC', '[4*]C[8*]', '[14*]c1ccco1'] | [['[4*]C[8*]', '[5*]NC(=[7*])CC', ['4', '5']], ['[7*]=C1C(=O)NC(=O)N([10*])C1=O', '[5*]NC(=[7*])CC', ['7', '7']], ['[8*]CC=C', '[7*]=C1C(=O)NC(=O)N([10*])C1=O', ['8', '10']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
O=C(NCc1cccs1)NC1CCN(c2ccccc2)CC1 | {
"ESOL (logS)": -6.4520094000000014,
"LogP": 3.216300000000002,
"Molecular Weight": 315.44200000000006,
"QED": 0.9097089344148286
} | C17H21N3OS | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cccs1', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[16*]c1ccccc1'] | [['[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*]N1CCC([15*])CC1', '[16*]c1ccccc1', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
CCc1ncnc(N2CCN(C3CCN(C)CC3)CC2)c1C#Cc1ccc(N)nc1 | {
"ESOL (logS)": -5.074696000000001,
"LogP": 1.6322000000000003,
"Molecular Weight": 405.5500000000002,
"QED": 0.7782077493948911
} | C23H31N7 | ['[8*]CC', '[14*]c1ncnc([14*])c1C#Cc1ccc(N)nc1', '[5*]N1CCN([5*])CC1', '[15*]C1CCN(C)CC1'] | [['[5*]N1CCN([5*])CC1', '[14*]c1ncnc([14*])c1C#Cc1ccc(N)nc1', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[15*]C1CCN(C)CC1', ['5', '15']], ['[8*]CC', '[14*]c1ncnc([14*])c1C#Cc1ccc(N)nc1', ['8', '14']]] |
CCC(=O)N1CCc2cc(S(=O)(=O)N(C)c3cccc(C)c3)ccc21 | {
"ESOL (logS)": -6.789579200000002,
"LogP": 3.119220000000002,
"Molecular Weight": 358.4630000000001,
"QED": 0.8436930342676441
} | C19H22N2O3S | ['[1*]C(=O)CC', '[5*]N1CCc2cc(S([12*])(=O)=O)ccc21', '[5*]N([5*])C', '[16*]c1cccc(C)c1'] | [['[1*]C(=O)CC', '[5*]N1CCc2cc(S([12*])(=O)=O)ccc21', ['1', '5']], ['[5*]N([5*])C', '[5*]N1CCc2cc(S([12*])(=O)=O)ccc21', ['5', '12']], ['[5*]N([5*])C', '[16*]c1cccc(C)c1', ['5', '16']]] |
CC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(CCC(=O)O)n2C1 | {
"ESOL (logS)": -9.611516800000006,
"LogP": 6.0750000000000055,
"Molecular Weight": 393.9140000000002,
"QED": 0.5707100174141406
} | C24H24ClNO2 | ['[14*]c1c([16*])c([16*])c2n1CC(C)(C)C2', '[16*]c1ccccc1', '[16*]c1ccc(Cl)cc1', '[8*]CCC(=O)O'] | [['[8*]CCC(=O)O', '[14*]c1c([16*])c([16*])c2n1CC(C)(C)C2', ['8', '14']], ['[14*]c1c([16*])c([16*])c2n1CC(C)(C)C2', '[16*]c1ccccc1', ['16', '16']], ['[14*]c1c([16*])c([16*])c2n1CC(C)(C)C2', '[16*]c1ccc(Cl)cc1', ['16', '16']]] |
O=C(c1ccc(O)cc1)N1CCN(CCc2ccccc2Cl)CC1 | {
"ESOL (logS)": -6.593063400000002,
"LogP": 3.046100000000002,
"Molecular Weight": 344.842,
"QED": 0.9267239927246241
} | C19H21ClN2O2 | ['[1*]C([6*])=O', '[16*]c1ccc(O)cc1', '[5*]N1CCN([5*])CC1', '[4*]CC[8*]', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(O)cc1', ['6', '16']], ['[4*]CC[8*]', '[16*]c1ccccc1Cl', ['8', '16']]] |
CCCCN(C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4c(Cl)ccc(Br)c4c3)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl)c1cccc(-c2ccc(Cl)cc2)c1 | {
"ESOL (logS)": -20.791303599999985,
"LogP": 11.487719999999985,
"Molecular Weight": 984.1999999999996,
"QED": 0.13775744584451455
} | C48H39BrCl3N5O5S | ['[4*]CCCC', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[9*]n1nc([14*])c(Cl)c1C', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c(Cl)ccc(Br)c2c1', '[1*]C([6*])=O', '[5*]N1CCc2ccccc2C1', '[16*]c1cccc([16*])c1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCc2ccccc2C1', ['1', '5']], ['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c(Cl)ccc(Br)c2c1', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], [... |
CC(C)(C)C(=O)OCOC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CNC[C@H]2NC(=O)c2ccc(O)cc2)cc1O | {
"ESOL (logS)": -10.686586000000002,
"LogP": 2.3707999999999996,
"Molecular Weight": 636.6100000000004,
"QED": 0.11305429068754648
} | C32H32N2O12 | ['[1*]C(=O)C(C)(C)C', '[3*]OCO[3*]', '[1*]C([6*])=O', '[16*]c1cccc(O)c1[16*]', '[6*]C([6*])=O', '[16*]c1cc(O)c([16*])c(O)c1', '[1*]C([6*])=O', '[3*]O[3*]', '[15*][C@@H]1CNC[C@H]1[15*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(O)cc1'] | [['[1*]C(=O)C(C)(C)C', '[3*]OCO[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]OCO[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*][C@@H]1CNC[C@H]1[15*]', ['3', '15']], ['[5*]N[5*]', '[15*][C@@H]1CNC[C@H]1[15*]', ['5', '15']], ['[1*]C([6*])=O', '... |
CCn1nc(-c2cccc(OCC(C)C)c2)cc(C#N)c1=O | {
"ESOL (logS)": -6.840728000000001,
"LogP": 2.836680000000001,
"Molecular Weight": 297.358,
"QED": 0.8507028970521696
} | C17H19N3O2 | ['[8*]CC', '[9*]n1nc([14*])cc(C#N)c1=O', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]CC(C)C'] | [['[3*]O[3*]', '[4*]CC(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[8*]CC', '[9*]n1nc([14*])cc(C#N)c1=O', ['8', '9']], ['[9*]n1nc([14*])cc(C#N)c1=O', '[16*]c1cccc([16*])c1', ['14', '16']]] |
Cc1cccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCN(C)CC3)ccc2Cl)c1C | {
"ESOL (logS)": -8.519828400000002,
"LogP": 2.9104400000000012,
"Molecular Weight": 451.97600000000034,
"QED": 0.730102808732395
} | C21H26ClN3O4S | ['[16*]c1cccc(C)c1C', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)c([16*])c1', '[5*]N1CCN(C)CC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(C)c1C', ['3', '16']], ['[5*]N1CCN(C)CC1', '[12*]S(=O)(=O)c1ccc(Cl)c([16*])c1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)c([16*])c1', ['5', '16']]] |
COCc1ccccc1NCC(=O)N1CCSc2ccccc21 | {
"ESOL (logS)": -7.378103400000001,
"LogP": 3.3838000000000017,
"Molecular Weight": 328.437,
"QED": 0.913439191972484
} | C18H20N2O2S | ['[3*]OC', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCSc2ccccc21'] | [['[1*]C(=O)C[4*]', '[5*]N1CCSc2ccccc21', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CNC(=O)NCC(=O)N(C)Cc1ccccc1OC(F)(F)F | {
"ESOL (logS)": -6.1172926,
"LogP": 1.4726000000000001,
"Molecular Weight": 319.28299999999996,
"QED": 0.8633357237799277
} | C13H16F3N3O3 | ['[5*]NC', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[3*]OC(F)(F)F'] | [['[1*]C([1*])=O', '[5*]NC', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[3*]OC(F)(F)F', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '1... |
CCN(C[C@H]1N[C@@](C)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)C(=O)Nc1ccccc1 | {
"ESOL (logS)": -5.9323832,
"LogP": 0.6749000000000003,
"Molecular Weight": 402.4510000000001,
"QED": 0.5538240081630967
} | C20H26N4O5 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[13*][C@H]1N[C@]([13*])(C)[C@H]2C(=O)N(C)C(=O)[C@@H]12', '[1*]C([6*])=O', '[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[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', ['5', '16']], ['[1*]C([6*])=O', '[13*][C@H]1N[C@]([13*])(C)[C@H]... |
O=C(O)CC1COc2cc(OCc3cccc(N4CCCC4)c3)ccc21 | {
"ESOL (logS)": -8.545586600000002,
"LogP": 3.816500000000003,
"Molecular Weight": 353.4180000000002,
"QED": 0.8555249758130644
} | C21H23NO4 | ['[16*]c1ccc2c(c1)OCC2CC(=O)O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[5*]N1CCCC1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)OCC2CC(=O)O', ['3', '16']], ['[5*]N1CCCC1', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
Cn1ccnc1C(=O)C1CCCN(C(=O)c2noc3c2CCCC3)C1 | {
"ESOL (logS)": -5.060733800000001,
"LogP": 2.0220000000000002,
"Molecular Weight": 342.39900000000017,
"QED": 0.7972733462668793
} | C18H22N4O3 | ['[14*]c1nccn1C', '[6*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[14*]c1noc2c1CCCC2'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[6*]C([6*])=O', '[14*]c1nccn1C', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1noc2c1CCCC2', ['6', '14']], ['[6*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']]] |
CC(=O)Nc1cc(C(=O)N2CC3(C)CC2CC(C)(C)C3)cc2ncn(CCc3ccccn3)c12 | {
"ESOL (logS)": -8.937598800000004,
"LogP": 4.673200000000004,
"Molecular Weight": 459.59400000000016,
"QED": 0.6011152027222275
} | C27H33N5O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[9*]n1cnc2cc([16*])cc([16*])c21', '[1*]C([6*])=O', '[5*]N1CC2(C)CC1CC(C)(C)C2', '[8*]CC[8*]', '[14*]c1ccccn1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CC2(C)CC1CC(C)(C)C2', ['1', '5']], ['[5*]N[5*]', '[9*]n1cnc2cc([16*])cc([16*])c21', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1cnc2cc([16*])cc([16*])c21', ['6', '16']], ['[8*]CC[8*]', '[9*]n1cnc2cc([16*])cc([16*])c21', ['8', '9']], ['[8*]CC[8*]', '[14*]c1cc... |
C/C=C(\C)CC/C=C(\C)C(=O)OCC(C)(C)CC1=C(O)C(=O)c2ccccc2C1=O | {
"ESOL (logS)": -11.392999000000003,
"LogP": 5.529900000000006,
"Molecular Weight": 410.5100000000001,
"QED": 0.3461554603254552
} | C25H30O5 | ['[7*]=CC', '[7*]=CCCC(=[7*])C', '[1*]C(=O)C(=[7*])C', '[3*]O[3*]', '[4*]CC(C)(C)CC1=C(O)C(=O)c2ccccc2C1=O'] | [['[1*]C(=O)C(=[7*])C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC(C)(C)CC1=C(O)C(=O)c2ccccc2C1=O', ['3', '4']], ['[7*]=CC', '[7*]=CCCC(=[7*])C', ['7', '7']], ['[7*]=CCCC(=[7*])C', '[1*]C(=O)C(=[7*])C', ['7', '7']]] |
CCC[C@H]1CC[C@H](O)[C@H](Cc2cccc(O)c2)C1 | {
"ESOL (logS)": -6.288429200000001,
"LogP": 3.5120000000000022,
"Molecular Weight": 248.36599999999999,
"QED": 0.8556757097286646
} | C16H24O2 | ['[8*]CCC', '[15*][C@H]1CC[C@H](O)[C@H]([15*])C1', '[8*]C[8*]', '[16*]c1cccc(O)c1'] | [['[8*]CCC', '[15*][C@H]1CC[C@H](O)[C@H]([15*])C1', ['8', '15']], ['[8*]C[8*]', '[15*][C@H]1CC[C@H](O)[C@H]([15*])C1', ['8', '15']], ['[8*]C[8*]', '[16*]c1cccc(O)c1', ['8', '16']]] |
CC(C)(C)OC(=O)N1CCN(C(=O)Cc2ccc[nH]2)CC1 | {
"ESOL (logS)": -3.9058704000000004,
"LogP": 1.6365,
"Molecular Weight": 293.367,
"QED": 0.9011384672954352
} | C15H23N3O3 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[8*]', '[14*]c1ccc[nH]1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[1*]C(=O)C[8*]', '[14*]c1ccc[nH]1', ['8', '14']]] |
CCCC[C@H](CC(=O)NO)C(=O)N[C@H](c1nc2ccccc2[nH]1)C(C)C | {
"ESOL (logS)": -10.146042600000001,
"LogP": 3.078100000000001,
"Molecular Weight": 360.4580000000001,
"QED": 0.40703453658103345
} | C19H28N4O3 | ['[1*]C(=O)[C@H](CCCC)CC(=O)NO', '[5*]N[5*]', '[4*][C@H]([8*])C(C)C', '[14*]c1nc2ccccc2[nH]1'] | [['[1*]C(=O)[C@H](CCCC)CC(=O)NO', '[5*]N[5*]', ['1', '5']], ['[4*][C@H]([8*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*][C@H]([8*])C(C)C', '[14*]c1nc2ccccc2[nH]1', ['8', '14']]] |
CC(=O)NC(CC(=O)Nc1cccc(F)c1)c1ccc(C)cc1 | {
"ESOL (logS)": -7.329307600000002,
"LogP": 3.3401200000000015,
"Molecular Weight": 314.36000000000007,
"QED": 0.8890330670566232
} | C18H19FN2O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)CC([4*])[8*]', '[5*]N[5*]', '[16*]c1cccc(F)c1', '[16*]c1ccc(C)cc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(F)c1', ['5', '16']], ['[1*]C(=O)CC([4*])[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
CCc1ccc(C(C)NS(=O)(=O)c2ccc(=O)[nH]c2)cc1 | {
"ESOL (logS)": -6.3549834,
"LogP": 1.9768,
"Molecular Weight": 306.38699999999994,
"QED": 0.8862081732796011
} | C15H18N2O3S | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[4*]C([8*])C', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(=O)[nH]c1'] | [['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(=O)[nH]c1', ['5', '12']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C([8*])C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COc1ccc(-c2coc3c(C(=O)NCCc4ccccc4)cccc23)c(C)c1 | {
"ESOL (logS)": -9.801142200000001,
"LogP": 5.389320000000004,
"Molecular Weight": 385.4630000000001,
"QED": 0.48411876276245885
} | C25H23NO3 | ['[3*]OC', '[16*]c1ccc([16*])c(C)c1', '[16*]c1coc2c([16*])cccc12', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1coc2c([16*])cccc12', ['6', '16']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[16*]c1ccc([16*])c(C)c1', '[16*]c1coc2c([16*])cccc12', ['16', '16']]] |
CN(C)CC#Cc1ccc(-c2ccc(Cl)cc2)c(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cccc5[nH]ccc45)c3)CC2)c1 | {
"ESOL (logS)": -20.2385252,
"LogP": 8.381300000000007,
"Molecular Weight": 916.5009999999997,
"QED": 0.05469428735994326
} | C49H50ClN7O7S | ['[5*]N(C)C', '[4*]CC#Cc1ccc([16*])c([16*])c1', '[16*]c1ccc(Cl)cc1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c([N+](=O)[O-])c1', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCOCC1', '[3*]O[3*]', '[16*]c1cccc2[nH]ccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc2[nH]ccc12', ['3', '16']], ['[4*]CC#Cc1ccc([16*])c([16*])c1', '[5*]N(C)C', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]',... |
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