smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(C)(C)O2)C(=O)Cc1ccccc1)[C@@H](C)OCc1ccccc1 | {
"ESOL (logS)": -27.5017433,
"LogP": 7.401530000000009,
"Molecular Weight": 1015.2869999999996,
"QED": 0.02047278678932028
} | C57H70N6O9S | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@H]([4*])C', '[5*]N[5*]', '[4*]CCCC[C@H]([4*])C(=O)C[8*]', '[5*]NC(=N)N[5*]', '[12*]S(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(C)(C)O2', '[16*]c1ccccc1', '[3*]O[3*]', '[4... | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)[C@@H]([4*])[C@H]([4*])C', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]',... |
NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)O | {
"ESOL (logS)": -9.494847000000005,
"LogP": -2.1311999999999935,
"Molecular Weight": 490.5650000000002,
"QED": 0.07321523059534504
} | C22H34N8O5 | ['[1*]C(=O)CN', '[5*]N1CCC[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCN=C(N)N', '[5*]N[5*]', '[4*][C@@H](C[8*])C(=O)O', '[16*]c1ccc(N)cc1'] | [['[1*]C(=O)CN', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCN=C(N)N', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCN=C(N)N', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H](C[8*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', ['... |
Cc1ccc(S(=O)(=O)N2C[C@H]3C(=O)C[C@@H]4C(=O)N(c5ccccc5)C(=O)[C@@H]4[C@@H]3C[C@H]2c2cccc(Cl)c2)cc1 | {
"ESOL (logS)": -8.981990600000003,
"LogP": 4.795120000000004,
"Molecular Weight": 563.0750000000002,
"QED": 0.4261739388696841
} | C30H27ClN2O5S | ['[12*]S(=O)(=O)c1ccc(C)cc1', '[5*]N1C[C@H]2C(=O)C[C@@H]3C(=O)N([10*])C(=O)[C@@H]3[C@@H]2C[C@H]1[13*]', '[16*]c1ccccc1', '[16*]c1cccc(Cl)c1'] | [['[5*]N1C[C@H]2C(=O)C[C@@H]3C(=O)N([10*])C(=O)[C@@H]3[C@@H]2C[C@H]1[13*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[5*]N1C[C@H]2C(=O)C[C@@H]3C(=O)N([10*])C(=O)[C@@H]3[C@@H]2C[C@H]1[13*]', '[16*]c1ccccc1', ['10', '16']], ['[5*]N1C[C@H]2C(=O)C[C@@H]3C(=O)N([10*])C(=O)[C@@H]3[C@@H]2C[C@H]1[13*]', '[16*]c1cccc(Cl)c1'... |
COc1ccc(C(O)CNc2ccccc2F)cc1N | {
"ESOL (logS)": -6.4051882,
"LogP": 2.5619999999999994,
"Molecular Weight": 276.31100000000004,
"QED": 0.734186911646882
} | C15H17FN2O2 | ['[3*]OC', '[16*]c1ccc([16*])c(N)c1', '[4*]CC([8*])O', '[5*]N[5*]', '[16*]c1ccccc1F'] | [['[3*]OC', '[16*]c1ccc([16*])c(N)c1', ['3', '16']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1F', ['5', '16']], ['[4*]CC([8*])O', '[16*]c1ccc([16*])c(N)c1', ['8', '16']]] |
CCOc1ncccc1C(=O)Nc1cccc(OC)c1 | {
"ESOL (logS)": -6.625240800000001,
"LogP": 2.741200000000001,
"Molecular Weight": 272.30400000000003,
"QED": 0.908774601142361
} | C15H16N2O3 | ['[4*]CC', '[3*]O[3*]', '[14*]c1ncccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']]] |
COc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3cccc4ccccc34)C2)cc1 | {
"ESOL (logS)": -9.037286000000003,
"LogP": 4.851500000000004,
"Molecular Weight": 457.5550000000002,
"QED": 0.46418478769785815
} | C26H23N3O3S | ['[3*]OC', '[13*]C1CC(c2ccc([16*])cc2)=NN1c1ccc(S(N)(=O)=O)cc1', '[16*]c1cccc2ccccc12'] | [['[3*]OC', '[13*]C1CC(c2ccc([16*])cc2)=NN1c1ccc(S(N)(=O)=O)cc1', ['3', '16']], ['[13*]C1CC(c2ccc([16*])cc2)=NN1c1ccc(S(N)(=O)=O)cc1', '[16*]c1cccc2ccccc12', ['13', '16']]] |
N#Cc1ccc(OCc2csc(-c3ccccn3)n2)cc1 | {
"ESOL (logS)": -6.591917600000001,
"LogP": 3.6557800000000027,
"Molecular Weight": 293.351,
"QED": 0.7363170203056143
} | C16H11N3OS | ['[16*]c1ccc(C#N)cc1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1csc([14*])n1', '[14*]c1ccccn1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1', ['3', '16']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[14*]c1ccccn1', ['14', '14']]] |
COC(=O)Cn1cnc(-c2ccc(OC)c(OC)c2)n1 | {
"ESOL (logS)": -5.512375,
"LogP": 1.1353,
"Molecular Weight": 277.28,
"QED": 0.7626907662950156
} | C13H15N3O4 | ['[3*]OC', '[1*]C(=O)C[8*]', '[9*]n1cnc([14*])n1', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[3*]OC', ['1', '3']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cnc([14*])n1', ['8', '9']], ['[9*]n1cnc([14*])n1', '[16*]c1ccc([16*])c([16*])c1', ['14', '16']]] |
CC1CCC(n2c([C@@H](C)Cl)nc3cnccc32)CC1 | {
"ESOL (logS)": -5.668202800000001,
"LogP": 4.482300000000003,
"Molecular Weight": 277.7990000000001,
"QED": 0.7577803498252708
} | C15H20ClN3 | ['[15*]C1CCC(C)CC1', '[9*]n1c([14*])nc2cnccc21', '[8*][C@@H](C)Cl'] | [['[8*][C@@H](C)Cl', '[9*]n1c([14*])nc2cnccc21', ['8', '14']], ['[9*]n1c([14*])nc2cnccc21', '[15*]C1CCC(C)CC1', ['9', '15']]] |
Cn1c2nc3ccccc3c-2c(N2CCN(CCO)CC2)c2cc(C(F)(F)F)ccc21 | {
"ESOL (logS)": -6.818011600000002,
"LogP": 3.964400000000003,
"Molecular Weight": 428.4580000000001,
"QED": 0.5365718556879228
} | C23H23F3N4O | ['[16*]c1ccc2c(c1)c([16*])c1c3ccccc3nc-1n2C', '[5*]N1CCN([5*])CC1', '[4*]CCO', '[8*]C(F)(F)F'] | [['[4*]CCO', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc2c(c1)c([16*])c1c3ccccc3nc-1n2C', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc2c(c1)c([16*])c1c3ccccc3nc-1n2C', ['8', '16']]] |
NCCNCCCn1c(=O)c2cc([N+](=O)[O-])ccc2c2cnc3cc4c(cc3c21)OCO4 | {
"ESOL (logS)": -8.428994000000001,
"LogP": 2.2782,
"Molecular Weight": 435.4400000000003,
"QED": 0.19537749678024635
} | C22H21N5O5 | ['[4*]CCN', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1c(=O)c2cc([N+](=O)[O-])ccc2c2cnc3cc4c(cc3c21)OCO4'] | [['[4*]CCN', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[8*]', '[9*]n1c(=O)c2cc([N+](=O)[O-])ccc2c2cnc3cc4c(cc3c21)OCO4', ['8', '9']]] |
C[C@@H]1CCCCN1C(=O)NC1CC[NH+](Cc2ccccc2)CC1 | {
"ESOL (logS)": -4.9693848,
"LogP": 1.8179000000000003,
"Molecular Weight": 316.4690000000001,
"QED": 0.8767624499689967
} | C19H30N3O+ | ['[5*]N1CCCC[C@H]1C', '[1*]C([1*])=O', '[5*]N[5*]', '[5*][NH+]1CCC([15*])CC1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N1CCCC[C@H]1C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*][NH+]1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[5*][NH+]1CCC([15*])CC1', ['5', '15']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(=O)OC1c2ccccc2-c2ccc(-c3nn(-c4cccc(C(F)(F)F)c4)cc3CC(=O)N(C)C)cc21 | {
"ESOL (logS)": -10.098713600000004,
"LogP": 5.821700000000005,
"Molecular Weight": 519.5230000000001,
"QED": 0.31182686599009946
} | C29H24F3N3O3 | ['[1*]C(C)=O', '[3*]OC1c2ccccc2-c2ccc([16*])cc21', '[9*]n1cc([16*])c([14*])n1', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F', '[1*]C(=O)C[8*]', '[5*]N(C)C'] | [['[1*]C(C)=O', '[3*]OC1c2ccccc2-c2ccc([16*])cc21', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N(C)C', ['1', '5']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cc([16*])c([14*])n1', ['8', '16']], ['[9*]n1cc([16*])c([14*])n1', '[16*]c1cccc([16*])c1', ['9', '16']], ['[9*]n1cc([16*])c([14*])... |
CC(C)C(NC(=O)c1cccs1)c1nnc(SCC(=O)Nc2nccs2)n1C | {
"ESOL (logS)": -9.751175600000002,
"LogP": 3.1910000000000016,
"Molecular Weight": 436.58800000000014,
"QED": 0.5259758925755528
} | C17H20N6O2S3 | ['[4*]C([8*])C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccs1', '[14*]c1nnc([14*])n1C', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1nccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[4*]C([8*])C(C)C', '[14*]c1nnc([14*])n1C'... |
O=C(NCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1 | {
"ESOL (logS)": -7.5578008000000025,
"LogP": 3.1925000000000017,
"Molecular Weight": 376.85900000000015,
"QED": 0.8422083802305674
} | C20H22ClFN2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCC([15*])(O)CC1', '[16*]c1ccc(Cl)cc1', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCC([15*])(O)CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']], ['[5*]N1CCC([15*])(O)CC1', '[16*]c1ccc(Cl)cc1', ['15', '16']]] |
O=C(NC1CCCC1)c1ccn2c(-c3ccccc3)nnc2c1 | {
"ESOL (logS)": -5.5627688000000015,
"LogP": 3.0687000000000015,
"Molecular Weight": 306.3690000000001,
"QED": 0.8087490979700286
} | C18H18N4O | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCC1', '[14*]c1nnc2cc([16*])ccn12', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1nnc2cc([16*])ccn12', ['6', '16']], ['[14*]c1nnc2cc([16*])ccn12', '[16*]c1ccccc1', ['14', '16']]] |
COc1ccnc(N2CCN(C(=O)CC(C)C3CC3)CC2)n1 | {
"ESOL (logS)": -6.086342800000001,
"LogP": 1.5699999999999998,
"Molecular Weight": 304.3940000000001,
"QED": 0.8262252096808727
} | C16H24N4O2 | ['[3*]OC', '[14*]c1ccnc([14*])n1', '[5*]N1CCN([5*])CC1', '[1*]C(=O)CC([8*])C', '[15*]C1CC1'] | [['[1*]C(=O)CC([8*])C', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[14*]c1ccnc([14*])n1', ['3', '14']], ['[5*]N1CCN([5*])CC1', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[1*]C(=O)CC([8*])C', '[15*]C1CC1', ['8', '15']]] |
Cc1cc2c(o1)CC(C)(C)CC2NS(C)(=O)=O | {
"ESOL (logS)": -4.0065546,
"LogP": 2.1507199999999997,
"Molecular Weight": 257.355,
"QED": 0.8827962517086967
} | C12H19NO3S | ['[5*]NC1CC(C)(C)Cc2oc(C)cc21', '[12*]S(C)(=O)=O'] | [['[5*]NC1CC(C)(C)Cc2oc(C)cc21', '[12*]S(C)(=O)=O', ['5', '12']]] |
CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(CS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O | {
"ESOL (logS)": -62.756513999999996,
"LogP": 2.7389999999999795,
"Molecular Weight": 1821.1200000000017,
"QED": 0.02231168588772544
} | C87H129N13O27S | ['[1*]C(=O)[C@@H]([4*])CCCC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc([16*])cc1', '[8*]CS(=O)(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', '[1... | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']]... |
O=C(Nc1ccc(Oc2ccccc2)cc1)N(CCN1CCCC1)Cc1ccc(-c2ccc(CN3CCNCC3)cc2)cc1 | {
"ESOL (logS)": -15.383690800000007,
"LogP": 6.681000000000007,
"Molecular Weight": 589.7840000000003,
"QED": 0.20442575888744738
} | C37H43N5O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccccc1', '[5*]N([5*])[5*]', '[4*]CC[4*]', '[5*]N1CCCC1', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N1CCNCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCCC1', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4',... |
Cc1ccsc1C(=O)OCC(=O)Nc1cccc(F)c1 | {
"ESOL (logS)": -6.172983400000001,
"LogP": 2.9911200000000004,
"Molecular Weight": 293.319,
"QED": 0.8816649553924589
} | C14H12FNO3S | ['[14*]c1sccc1C', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc(F)c1'] | [['[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*]', '[16*]c1cccc(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1sccc1C', ['6', '14']]] |
O=C(O)CCNC(=O)c1ccc(CN(C(=O)c2csc3ccc(Cl)cc23)C(c2ccccc2)c2ccccc2)cc1 | {
"ESOL (logS)": -14.989731800000005,
"LogP": 7.1912000000000065,
"Molecular Weight": 583.1090000000003,
"QED": 0.18237603250159914
} | C33H27ClN2O4S | ['[4*]CCC(=O)O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[16*]c1csc2ccc(Cl)cc12', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCC(=O)O', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C([8*])[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cs... |
CN1C(=O)N(CC(COc2cccc(-c3ccc(C#N)cc3)c2)N(O)C=O)C(=O)C1(C)C | {
"ESOL (logS)": -9.574616000000002,
"LogP": 2.4928800000000004,
"Molecular Weight": 436.4680000000002,
"QED": 0.29432494708954643
} | C23H24N4O5 | ['[10*]N1C(=O)N(C)C(C)(C)C1=O', '[4*]CC(C[8*])N(O)C=O', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[16*]c1ccc(C#N)cc1'] | [['[3*]O[3*]', '[4*]CC(C[8*])N(O)C=O', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC(C[8*])N(O)C=O', '[10*]N1C(=O)N(C)C(C)(C)C1=O', ['8', '10']], ['[16*]c1cccc([16*])c1', '[16*]c1ccc(C#N)cc1', ['16', '16']]] |
Cc1ccc([C@@H]2CN(C(=O)[C@@H]3CCC[C@@H](N)C3)C[C@H]2c2ccc(C#N)cc2)cc1 | {
"ESOL (logS)": -6.777761400000001,
"LogP": 4.0938000000000025,
"Molecular Weight": 387.52700000000004,
"QED": 0.8620931687214768
} | C25H29N3O | ['[16*]c1ccc(C)cc1', '[5*]N1C[C@@H]([15*])[C@H]([15*])C1', '[1*]C([6*])=O', '[15*][C@@H]1CCC[C@@H](N)C1', '[16*]c1ccc(C#N)cc1'] | [['[1*]C([6*])=O', '[5*]N1C[C@@H]([15*])[C@H]([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[15*][C@@H]1CCC[C@@H](N)C1', ['6', '15']], ['[5*]N1C[C@@H]([15*])[C@H]([15*])C1', '[16*]c1ccc(C)cc1', ['15', '16']], ['[5*]N1C[C@@H]([15*])[C@H]([15*])C1', '[16*]c1ccc(C#N)cc1', ['15', '16']]] |
Cc1ccc(C)c(CN2CCN(c3nc4cnccc4nc3NC3CC3)CC2)c1 | {
"ESOL (logS)": -7.7158460000000035,
"LogP": 3.538140000000002,
"Molecular Weight": 388.51900000000023,
"QED": 0.7215199866970512
} | C23H28N6 | ['[16*]c1cc(C)ccc1C', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[14*]c1nc2ccncc2nc1[14*]', '[5*]N[5*]', '[15*]C1CC1'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1nc2ccncc2nc1[14*]', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc2ccncc2nc1[14*]', ['5', '14']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[4*]C[8*]', '[16*]c1cc(C)ccc1C', ['8', '16']]] |
CC(=O)Nc1ccc(OC(=O)COc2ccccc2Cl)cc1 | {
"ESOL (logS)": -7.260576800000002,
"LogP": 3.2828000000000017,
"Molecular Weight": 319.744,
"QED": 0.6782272786772827
} | C16H14ClNO4 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1Cl', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
CC[N+]1(Cc2ccccc2[N+](=O)[O-])CCCCCn2c(C)c3c(=O)n(c2=O)CCCCC[N+](CC)(Cc2ccccc2[N+](=O)[O-])CCCCCn2c(C)c(c(=O)n(c2=O)CCCCC1)C3 | {
"ESOL (logS)": -15.040684600000002,
"LogP": 7.139640000000008,
"Molecular Weight": 899.1469999999995,
"QED": 0.10195911977455606
} | C49H70N8O8+2 | ['[4*]CC', '[5*][N+]1([5*])CCCCCn2c(C)c3c(=O)n(c2=O)CCCCC[N+]([5*])([5*])CCCCCn2c(C)c(c(=O)n(c2=O)CCCCC1)C3', '[4*]C[8*]', '[16*]c1ccccc1[N+](=O)[O-]', '[4*]CC', '[4*]C[8*]', '[16*]c1ccccc1[N+](=O)[O-]'] | [['[4*]CC', '[5*][N+]1([5*])CCCCCn2c(C)c3c(=O)n(c2=O)CCCCC[N+]([5*])([5*])CCCCCn2c(C)c(c(=O)n(c2=O)CCCCC1)C3', ['4', '5']], ['[4*]C[8*]', '[5*][N+]1([5*])CCCCCn2c(C)c3c(=O)n(c2=O)CCCCC[N+]([5*])([5*])CCCCCn2c(C)c(c(=O)n(c2=O)CCCCC1)C3', ['4', '5']], ['[4*]CC', '[5*][N+]1([5*])CCCCCn2c(C)c3c(=O)n(c2=O)CCCCC[N+]([5*])([5... |
Cc1ccc(-c2ncc(CN(C)C(CCO)c3ccccc3)s2)o1 | {
"ESOL (logS)": -9.435499400000001,
"LogP": 4.267020000000004,
"Molecular Weight": 342.464,
"QED": 0.6965968269785738
} | C19H22N2O2S | ['[14*]c1ccc(C)o1', '[14*]c1cnc([14*])s1', '[4*]C[8*]', '[5*]N([5*])C', '[4*]C([8*])CCO', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C([8*])CCO', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[14*]c1cnc([14*])s1', ['8', '14']], ['[4*]C([8*])CCO', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1ccc(C)o1', '[14*]c1cnc([14*])s1', ['14', '14']]] |
COCC1(COC)Oc2ccc([N+](=O)[O-])cc2[C@@H](Nc2ccc(=O)n(C)n2)[C@@H]1O | {
"ESOL (logS)": -7.142407,
"LogP": 0.6265999999999998,
"Molecular Weight": 406.3950000000001,
"QED": 0.5005282624247918
} | C18H22N4O7 | ['[3*]OC', '[4*]C[8*]', '[5*]N[C@@H]1c2cc([N+](=O)[O-])ccc2OC([13*])([13*])[C@H]1O', '[4*]C[8*]', '[3*]OC', '[14*]c1ccc(=O)n(C)n1'] | [['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[5*]N[C@@H]1c2cc([N+](=O)[O-])ccc2OC([13*])([13*])[C@H]1O', '[14*]c1ccc(=O)n(C)n1', ['5', '14']], ['[4*]C[8*]', '[5*]N[C@@H]1c2cc([N+](=O)[O-])ccc2OC([13*])([13*])[C@H]1O', ['8', '13']], ['[4*]C[8*]', '[5*]N[C@@H]1c2cc([N+](=O)[O-])ccc2OC([13*... |
COc1cc(C(=O)c2cc3cc(Cl)ccc3o2)cc(OC)c1OC | {
"ESOL (logS)": -8.096039200000003,
"LogP": 4.3430000000000035,
"Molecular Weight": 346.76600000000013,
"QED": 0.6429597985512825
} | C18H15ClO5 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[6*]C([6*])=O', '[14*]c1cc2cc(Cl)ccc2o1', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[6*]C([6*])=O', '[14*]c1cc2cc(Cl)ccc2o1', ['6', '14']], ['[6*]C([6*])=O', '[16*]c1cc([16*])c([16*])c([16*])c1', ['6', '16']]] |
O=C(Nc1ccccc1)c1cnn(Cc2ccccc2)c1 | {
"ESOL (logS)": -6.261158400000001,
"LogP": 3.1837000000000018,
"Molecular Weight": 277.327,
"QED": 0.7958017387279639
} | C17H15N3O | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1', '[9*]n1cc([16*])cn1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1cc([16*])cn1', ['6', '16']], ['[8*]C[8*]', '[9*]n1cc([16*])cn1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(C)(C)N1CC(C(=O)c2ccccc2)C1c1ccccc1 | {
"ESOL (logS)": -6.481909000000003,
"LogP": 4.340900000000004,
"Molecular Weight": 293.41,
"QED": 0.784558158955482
} | C20H23NO | ['[4*]C(C)(C)C', '[5*]N1CC([15*])C1[13*]', '[6*]C([6*])=O', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[4*]C(C)(C)C', '[5*]N1CC([15*])C1[13*]', ['4', '5']], ['[6*]C([6*])=O', '[5*]N1CC([15*])C1[13*]', ['6', '15']], ['[6*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[5*]N1CC([15*])C1[13*]', '[16*]c1ccccc1', ['13', '16']]] |
CS(=O)(=O)c1ccc(C(=O)O)cc1 | {
"ESOL (logS)": -2.7939620000000005,
"LogP": 0.7883000000000002,
"Molecular Weight": 200.215,
"QED": 0.7656022027829336
} | C8H8O4S | ['[16*]c1ccc(S(C)(=O)=O)cc1', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[16*]c1ccc(S(C)(=O)=O)cc1', ['6', '16']]] |
CC(C)(CC(O)C(=O)Nc1ccc2c(c1)COC2=O)c1ccccc1 | {
"ESOL (logS)": -7.153533200000001,
"LogP": 3.024300000000001,
"Molecular Weight": 339.391,
"QED": 0.8212147401043981
} | C20H21NO4 | ['[1*]C(=O)C(O)CC([8*])(C)C', '[5*]N[5*]', '[16*]c1ccc2c(c1)COC2=O', '[16*]c1ccccc1'] | [['[1*]C(=O)C(O)CC([8*])(C)C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)COC2=O', ['5', '16']], ['[1*]C(=O)C(O)CC([8*])(C)C', '[16*]c1ccccc1', ['8', '16']]] |
C=C1CCO[C@@]2([C@@H](O)[C@@](C)(O)CO)NC(=O)[C@]1(O)NC2=O | {
"ESOL (logS)": -0.9958946000000009,
"LogP": -3.301999999999998,
"Molecular Weight": 302.283,
"QED": 0.2990401504798345
} | C12H18N2O7 | ['[13*][C@]12NC(=O)[C@](O)(NC1=O)C(=C)CCO2', '[8*][C@@H](O)[C@@](C)(O)CO'] | [['[8*][C@@H](O)[C@@](C)(O)CO', '[13*][C@]12NC(=O)[C@](O)(NC1=O)C(=C)CCO2', ['8', '13']]] |
Cc1ccc(C[C@@H](C)N(C)C(=O)c2cc(F)ccc2O)cc1 | {
"ESOL (logS)": -6.702477800000002,
"LogP": 3.5429200000000023,
"Molecular Weight": 301.36100000000005,
"QED": 0.9380178239032949
} | C18H20FNO2 | ['[16*]c1ccc(C)cc1', '[4*][C@H](C)C[8*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1cc(F)ccc1O'] | [['[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', '[16*]c1cc(F)ccc1O', ['6', '16']], ['[4*][C@H](C)C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
Cc1nc2c(OCc3cccs3)cccn2c1N | {
"ESOL (logS)": -5.0770854,
"LogP": 2.8654200000000003,
"Molecular Weight": 259.334,
"QED": 0.7865379935441249
} | C13H13N3OS | ['[16*]c1cccn2c(N)c(C)nc12', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1cccs1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccn2c(N)c(C)nc12', ['3', '16']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
COc1ccc(OC)c(C2=NOC(C(=O)Nc3cc(C)on3)C2)c1 | {
"ESOL (logS)": -6.4093432,
"LogP": 2.13192,
"Molecular Weight": 331.3280000000001,
"QED": 0.9016156536942733
} | C16H17N3O5 | ['[3*]OC', '[13*]C1CC(c2cc([16*])ccc2[16*])=NO1', '[3*]OC', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cc(C)on1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[13*]C1CC(c2cc([16*])ccc2[16*])=NO1', ['3', '16']], ['[3*]OC', '[13*]C1CC(c2cc([16*])ccc2[16*])=NO1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']], ['[1*]C([6*])=O', '[13*]C1CC(c2cc([16*])ccc2[16*])=NO1', ['6', '13']]] |
CC1(C)c2[nH]c3ccccc3c2C[C@@]23CN4CCC[C@]4(C[C@@H]12)C(=O)N3 | {
"ESOL (logS)": -3.3723572,
"LogP": 2.7247000000000003,
"Molecular Weight": 335.451,
"QED": 0.7776179305820323
} | C21H25N3O | ['CC1(C)c2[nH]c3ccccc3c2C[C@@]23CN4CCC[C@]4(C[C@@H]12)C(=O)N3'] | [] |
COCCCN=C(S)N1CCN(C)CC1 | {
"ESOL (logS)": -4.320805999999999,
"LogP": 0.5560999999999998,
"Molecular Weight": 231.36499999999998,
"QED": 0.3315028391638787
} | C10H21N3OS | ['[3*]OC', '[4*]CCCN=C(S)N1CCN(C)CC1'] | [['[3*]OC', '[4*]CCCN=C(S)N1CCN(C)CC1', ['3', '4']]] |
COc1ccc(-c2ccc(SCC(=O)N3CCOCC3)nn2)cc1OC | {
"ESOL (logS)": -7.476160999999999,
"LogP": 2.1117,
"Molecular Weight": 375.4500000000001,
"QED": 0.716062319082132
} | C18H21N3O4S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[14*]c1ccc([14*])nn1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N1CCOCC1', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N1CCOCC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1ccc([14*])nn1', ['11', '14']], ['[14*]c1ccc([14*])nn1', '[16*]c1ccc([16*])c([16*])c1', ... |
NS(=O)(=O)c1ccc(CNC(=O)CCC2CCCC2)cc1 | {
"ESOL (logS)": -7.084575799999999,
"LogP": 1.9205999999999988,
"Molecular Weight": 310.41900000000004,
"QED": 0.8409146016285444
} | C15H22N2O3S | ['[16*]c1ccc(S(N)(=O)=O)cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[15*]C1CCCC1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[15*]C1CCCC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['8', '16']]] |
CC(=O)C1CCCN(C)C1 | {
"ESOL (logS)": -1.9013628,
"LogP": 0.9172,
"Molecular Weight": 141.214,
"QED": 0.540864985320675
} | C8H15NO | ['[6*]C(C)=O', '[15*]C1CCCN(C)C1'] | [['[6*]C(C)=O', '[15*]C1CCCN(C)C1', ['6', '15']]] |
NC(=O)c1ccccc1C[C@H](C(=O)O)N1C(=O)c2ccc(C(=O)O)cc2C1=O | {
"ESOL (logS)": -6.611061599999999,
"LogP": 0.7755999999999997,
"Molecular Weight": 382.3280000000001,
"QED": 0.6233167909554328
} | C19H14N2O7 | ['[6*]C(N)=O', '[16*]c1ccccc1[16*]', '[8*]C[C@@H]([8*])C(=O)O', '[10*]N1C(=O)c2ccc([16*])cc2C1=O', '[6*]C(=O)O'] | [['[6*]C(N)=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[6*]C(=O)O', '[10*]N1C(=O)c2ccc([16*])cc2C1=O', ['6', '16']], ['[8*]C[C@@H]([8*])C(=O)O', '[10*]N1C(=O)c2ccc([16*])cc2C1=O', ['8', '10']], ['[8*]C[C@@H]([8*])C(=O)O', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CCOC(=O)C1=C(C)Nc2nnnn2C1c1cccnc1 | {
"ESOL (logS)": -3.8206919999999998,
"LogP": 0.9200999999999999,
"Molecular Weight": 286.295,
"QED": 0.8381098236155899
} | C13H14N6O2 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C1=C(C)Nc2nnnn2C1c1cccnc1'] | [['[1*]C(=O)C1=C(C)Nc2nnnn2C1c1cccnc1', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']]] |
CCN(CC)C(=O)N1CCN(Cc2cn3cc(Cl)ccc3n2)CC1 | {
"ESOL (logS)": -6.322442200000001,
"LogP": 2.567100000000001,
"Molecular Weight": 349.8660000000001,
"QED": 0.8517410373580409
} | C17H24ClN5O | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1cn2cc(Cl)ccc2n1'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1cn2cc(Cl)ccc2n1', ['8', '14']]] |
NC(=O)C1CCN(C(=O)CCC2CCCCC2)C1 | {
"ESOL (logS)": -5.225460599999998,
"LogP": 1.680699999999999,
"Molecular Weight": 252.35799999999992,
"QED": 0.8270586897027116
} | C14H24N2O2 | ['[6*]C(N)=O', '[5*]N1CCC([15*])C1', '[1*]C(=O)CC[8*]', '[15*]C1CCCCC1'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCC([15*])C1', ['1', '5']], ['[6*]C(N)=O', '[5*]N1CCC([15*])C1', ['6', '15']], ['[1*]C(=O)CC[8*]', '[15*]C1CCCCC1', ['8', '15']]] |
COc1ccc(NC(=O)c2cccc(N3C(=O)C4CC=C(C)CC4C3=O)c2)c(OC)c1 | {
"ESOL (logS)": -8.146017000000004,
"LogP": 3.8018000000000027,
"Molecular Weight": 420.46500000000026,
"QED": 0.5874782285118935
} | C24H24N2O5 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[10*]N1C(=O)C2CC=C(C)CC2C1=O', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[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([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[10*]N1C(=O)C2CC=C(C)CC2C1=O', '[16*]c1cccc([1... |
C=C(C)Cn1nnc(CO)c1-c1ccccc1Br | {
"ESOL (logS)": -6.129589800000001,
"LogP": 2.7760000000000016,
"Molecular Weight": 308.179,
"QED": 0.8837177940703235
} | C13H14BrN3O | ['[8*]CC(=C)C', '[9*]n1nnc([14*])c1[14*]', '[8*]CO', '[16*]c1ccccc1Br'] | [['[8*]CC(=C)C', '[9*]n1nnc([14*])c1[14*]', ['8', '9']], ['[8*]CO', '[9*]n1nnc([14*])c1[14*]', ['8', '14']], ['[9*]n1nnc([14*])c1[14*]', '[16*]c1ccccc1Br', ['14', '16']]] |
CC(=O)O[C@@]12C=C[C@@]3(OC(C)=O)c4ccccc4[C@H]3[C@@H]1c1ccccc12 | {
"ESOL (logS)": -5.514282400000001,
"LogP": 3.6678000000000024,
"Molecular Weight": 346.38200000000006,
"QED": 0.6149674219379907
} | C22H18O4 | ['[1*]C(C)=O', '[3*]O[3*]', '[15*][C@@]12C=C[C@@]3([15*])c4ccccc4[C@H]3[C@@H]1c1ccccc12', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@@]12C=C[C@@]3([15*])c4ccccc4[C@H]3[C@@H]1c1ccccc12', ['3', '15']], ['[3*]O[3*]', '[15*][C@@]12C=C[C@@]3([15*])c4ccccc4[C@H]3[C@@H]1c1ccccc12', ['3', '15']]] |
CC1CCC(NC(=O)CN(C)C(=O)c2ccccc2)CC1 | {
"ESOL (logS)": -5.935729200000001,
"LogP": 2.4535,
"Molecular Weight": 288.3910000000001,
"QED": 0.9249166871820496
} | C17H24N2O2 | ['[15*]C1CCC(C)CC1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCC(C)CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
O=C(Nc1cc(Cl)cc(C(=O)c2ccccc2)c1Cl)c1cc(Br)cc(Br)c1O | {
"ESOL (logS)": -10.0685602,
"LogP": 6.707300000000003,
"Molecular Weight": 544.0260000000001,
"QED": 0.3595063206546054
} | C20H11Br2Cl2NO3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cc(Cl)cc([16*])c1Cl', '[6*]C([6*])=O', '[16*]c1ccccc1', '[16*]c1cc(Br)cc(Br)c1O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(Cl)cc([16*])c1Cl', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc(Br)cc(Br)c1O', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1cc(Cl)cc([16*])c1Cl', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
O=C(NOCCO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F | {
"ESOL (logS)": -8.578108,
"LogP": 3.1058000000000012,
"Molecular Weight": 452.17,
"QED": 0.35821665875890885
} | C15H12F3IN2O3 | ['[3*]ONC([6*])=O', '[4*]CCO', '[16*]c1ccc(F)c(F)c1[16*]', '[5*]N[5*]', '[16*]c1ccc(I)cc1F'] | [['[3*]ONC([6*])=O', '[4*]CCO', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc(F)c(F)c1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(I)cc1F', ['5', '16']], ['[3*]ONC([6*])=O', '[16*]c1ccc(F)c(F)c1[16*]', ['6', '16']]] |
Cc1ccc(C(=O)C(C#N)c2cccs2)cc1F | {
"ESOL (logS)": -5.791682000000001,
"LogP": 3.6857000000000015,
"Molecular Weight": 259.305,
"QED": 0.7887074453521604
} | C14H10FNOS | ['[16*]c1ccc(C)c(F)c1', '[6*]C(=O)C([8*])C#N', '[14*]c1cccs1'] | [['[6*]C(=O)C([8*])C#N', '[16*]c1ccc(C)c(F)c1', ['6', '16']], ['[6*]C(=O)C([8*])C#N', '[14*]c1cccs1', ['8', '14']]] |
COc1ccc(Cl)c2sc(NC(=O)c3ccc(Cl)cc3Cl)nc12 | {
"ESOL (logS)": -7.609547000000001,
"LogP": 5.517400000000001,
"Molecular Weight": 387.67500000000007,
"QED": 0.6437298815888494
} | C15H9Cl3N2O2S | ['[3*]OC', '[14*]c1nc2c([16*])ccc(Cl)c2s1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1nc2c([16*])ccc(Cl)c2s1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nc2c([16*])ccc(Cl)c2s1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1Cl', ['6', '16']]] |
CC1CC=CCC1COC(=O)CCNC(=O)C(C)(C)C | {
"ESOL (logS)": -6.711764200000001,
"LogP": 2.6843000000000004,
"Molecular Weight": 281.396,
"QED": 0.6224304860288136
} | C16H27NO3 | ['[15*]C1CC=CCC1C', '[4*]C[8*]', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C(=O)C(C)(C)C'] | [['[1*]C(=O)CC[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[15*]C1CC=CCC1C', ['8', '15']]] |
COc1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1C(F)(F)F | {
"ESOL (logS)": -3.8717837999999993,
"LogP": 1.7575999999999998,
"Molecular Weight": 286.20899999999995,
"QED": 0.8829260484688647
} | C12H9F3N2O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[16*]c1c[nH]c(=O)[nH]c1=O', '[8*]C(F)(F)F'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[16*]c1ccc([16*])c([16*])c1', '[16*]c1c[nH]c(=O)[nH]c1=O', ['16', '16']]] |
Cc1cc(Br)cnc1N(C)CCNS(C)(=O)=O | {
"ESOL (logS)": -5.924703200000001,
"LogP": 1.1379199999999996,
"Molecular Weight": 322.22800000000007,
"QED": 0.8829629897476116
} | C10H16BrN3O2S | ['[14*]c1ncc(Br)cc1C', '[5*]N([5*])C', '[4*]CC[4*]', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N([5*])C', '[14*]c1ncc(Br)cc1C', ['5', '14']]] |
COC(=O)[C@H](CCCCNS(C)(=O)=O)N(C/C=C/c1cccc(Oc2ccccc2)c1)C/C=C/c1cccc(Oc2ccccc2)c1 | {
"ESOL (logS)": -21.45530680000001,
"LogP": 7.560900000000009,
"Molecular Weight": 654.8290000000003,
"QED": 0.0874285025105166
} | C38H42N2O6S | ['[3*]OC', '[1*]C(=O)[C@@H]([4*])CCCC[4*]', '[5*]N[5*]', '[12*]S(C)(=O)=O', '[5*]N([5*])[5*]', '[4*]CC=[7*]', '[7*]=Cc1cccc([16*])c1', '[3*]O[3*]', '[16*]c1ccccc1', '[4*]CC=[7*]', '[7*]=Cc1cccc([16*])c1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@@H]([4*])CCCC[4*]', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[7*]=Cc1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[3*]O[3*]', '[7*]=Cc1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[1*]C(=O)[C@@H]([4*])CCCC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ... |
C=C1C(=O)[C@@]23[C@@H]([C@@H](O)C[C@@H]1[C@H]2OC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)[C@]1(COC(C)=O)CCCC(C)(C)[C@H]1C[C@H]3OC | {
"ESOL (logS)": -9.278403600000004,
"LogP": 4.214500000000003,
"Molecular Weight": 603.7530000000003,
"QED": 0.27908994036856843
} | C33H49NO9 | ['[15*][C@@H]1C[C@@H]2C(C)(C)CCC[C@@]2([15*])[C@@H]2[C@@H](O)C[C@H]3C(=C)C(=O)[C@@]12[C@@H]3[15*]', '[3*]O[3*]', '[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[4*]C[8*]', '[3*]O[3*]', '[1*]C(C)=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[15*][C@@H]1C[C@@H]2C(C)(C)CCC[C@@]2(... |
CCN(CC)CCNC(=O)c1cc(Cl)c(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)cc1OC | {
"ESOL (logS)": -13.663808000000005,
"LogP": 4.8697000000000035,
"Molecular Weight": 496.4350000000003,
"QED": 0.464241179057537
} | C24H31Cl2N3O4 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc([16*])c(Cl)cc1[16*]', '[5*]N[5*]', '[1*]C(=O)C([4*])(C)C', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])... |
CCNC(=O)c1ccc(CN(c2ccccc2)S(C)(=O)=O)cc1 | {
"ESOL (logS)": -7.590610000000001,
"LogP": 2.4025000000000007,
"Molecular Weight": 332.42500000000007,
"QED": 0.8831739980210593
} | C17H20N2O3S | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[16*]c1ccccc1', '[12*]S(C)(=O)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])... |
Cn1nc2n(c1=O)CCN(CC(O)c1ccc(F)c(F)c1)C2 | {
"ESOL (logS)": -3.7796808,
"LogP": 0.4092000000000003,
"Molecular Weight": 310.30400000000003,
"QED": 0.8917735444000158
} | C14H16F2N4O2 | ['[5*]N1CCn2c(nn(C)c2=O)C1', '[4*]CC([8*])O', '[16*]c1ccc(F)c(F)c1'] | [['[4*]CC([8*])O', '[5*]N1CCn2c(nn(C)c2=O)C1', ['4', '5']], ['[4*]CC([8*])O', '[16*]c1ccc(F)c(F)c1', ['8', '16']]] |
CCCNC(=O)c1sc(CC(=O)NCc2ccccc2)nc1C | {
"ESOL (logS)": -8.2225728,
"LogP": 2.4502200000000007,
"Molecular Weight": 331.44100000000003,
"QED": 0.8185058949493104
} | C17H21N3O2S | ['[4*]CCC', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nc(C)c([14*])s1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc(C)c([14*])s1', ['6', '14']], ['[1*]C(=O)C[8*]', '[14*]c1nc(C)c([14*])s1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8'... |
CC(C)(Oc1ccc(F)cc1Cl)C(=O)N[C@H]1C2CC3CC1C[C@](S(=O)(=O)CCCN1CCOCC1)(C3)C2 | {
"ESOL (logS)": -11.909566600000003,
"LogP": 3.837100000000003,
"Molecular Weight": 557.1280000000003,
"QED": 0.4974127501667244
} | C27H38ClFN2O5S | ['[1*]C(=O)C([4*])(C)C', '[3*]O[3*]', '[16*]c1ccc(F)cc1Cl', '[5*]N[5*]', '[4*]CCCS(=O)(=O)[C@]12CC3CC(C1)[C@@H]([15*])C(C3)C2', '[5*]N1CCOCC1'] | [['[1*]C(=O)C([4*])(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1Cl', ['3', '16']], ['[4*]CCCS(=O)(=O)[C@]12CC3CC(C1)[C@@H]([15*])C(C3)C2', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[4*]CCCS(=O)(=O)[C@]12CC3CC(C1)[C@@H]([15*])C(C3)C2', ['5', '15']]] |
Cc1cn([C@H]2C[C@H](NC(=O)c3cccc4ccccc34)[C@@H](CO)O2)c(=O)[nH]c1=O | {
"ESOL (logS)": -5.3358436000000005,
"LogP": 1.0766199999999997,
"Molecular Weight": 395.4150000000002,
"QED": 0.6117443939898991
} | C21H21N3O5 | ['[9*]n1cc(C)c(=O)[nH]c1=O', '[13*][C@H]1C[C@H]([15*])[C@@H]([13*])O1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc2ccccc12', '[8*]CO'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[13*][C@H]1C[C@H]([15*])[C@@H]([13*])O1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cccc2ccccc12', ['6', '16']], ['[8*]CO', '[13*][C@H]1C[C@H]([15*])[C@@H]([13*])O1', ['8', '13']], ['[9*]n1cc(C)c(=O)[nH]c1=O', '[13*][C@H]1C[C@H]([15*])[C@@H]([13*])O1', ['9', '13... |
CCCC(=O)Nc1nnc(S(=O)(=O)Nc2ccccc2)s1 | {
"ESOL (logS)": -7.084523599999999,
"LogP": 2.0774999999999997,
"Molecular Weight": 326.403,
"QED": 0.7914587066956617
} | C12H14N4O3S2 | ['[1*]C(=O)CCC', '[5*]N[5*]', '[12*]S(=O)(=O)c1nnc([14*])s1', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CCC', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1nnc([14*])s1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1nnc([14*])s1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']]] |
C[C@@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2c(-n3cncn3)nccc12 | {
"ESOL (logS)": -6.1290184000000005,
"LogP": 1.6788,
"Molecular Weight": 451.5120000000001,
"QED": 0.5045305402990305
} | C21H21N7O3S | ['[5*]N1CCN([5*])[C@H](C)C1', '[1*]C([6*])=O', '[16*]c1ccccc1', '[12*]S(=O)(=O)c1c[nH]c2c([14*])nccc12', '[9*]n1cncn1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])[C@H](C)C1', ['1', '5']], ['[5*]N1CCN([5*])[C@H](C)C1', '[12*]S(=O)(=O)c1c[nH]c2c([14*])nccc12', ['5', '12']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[9*]n1cncn1', '[12*]S(=O)(=O)c1c[nH]c2c([14*])nccc12', ['9', '14']]] |
CCNc1ncc(Br)cc1C(=O)N(C)C(CC)CC | {
"ESOL (logS)": -8.279169800000002,
"LogP": 3.536500000000002,
"Molecular Weight": 328.25400000000013,
"QED": 0.8687193722742409
} | C14H22BrN3O | ['[4*]CC', '[5*]N[5*]', '[14*]c1ncc(Br)cc1[16*]', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C(CC)CC'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[4*]C(CC)CC', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc(Br)cc1[16*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ncc(Br)cc1[16*]', ['6', '16']]] |
O=C(Nc1nc(-c2ccc3c(c2)CCC3)cs1)c1ccccn1 | {
"ESOL (logS)": -6.208754000000001,
"LogP": 3.946100000000003,
"Molecular Weight": 321.405,
"QED": 0.7945642530232562
} | C18H15N3OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[16*]c1ccc2c(c1)CCC2', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccccn1', ['6', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccc2c(c1)CCC2', ['14', '16']]] |
CCCCNC(=O)CN(C)c1ncc(CC)cn1 | {
"ESOL (logS)": -7.118790199999999,
"LogP": 1.3914999999999993,
"Molecular Weight": 250.34599999999998,
"QED": 0.7429909371548606
} | C13H22N4O | ['[4*]CCCC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[14*]c1ncc([16*])cn1', '[8*]CC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[14*]c1ncc([16*])cn1', ['5', '14']], ['[8*]CC', '[14*]c1ncc([16*])cn1', ['8', '16']]] |
CC[C@]12CCCn3c(C=O)cc(c31)-c1ccccc1NC(=O)CC2 | {
"ESOL (logS)": -5.664074600000001,
"LogP": 4.141500000000002,
"Molecular Weight": 322.40800000000013,
"QED": 0.8448080034011427
} | C20H22N2O2 | ['[8*]CC', '[15*][C@]12CCCn3c(C=O)cc(c31)-c1ccccc1NC(=O)CC2'] | [['[8*]CC', '[15*][C@]12CCCn3c(C=O)cc(c31)-c1ccccc1NC(=O)CC2', ['8', '15']]] |
Cc1ccc(C(=O)NC2CCS(=O)(=O)c3ccccc32)n1C | {
"ESOL (logS)": -4.212740200000001,
"LogP": 1.9820200000000001,
"Molecular Weight": 318.398,
"QED": 0.9204273742628278
} | C16H18N2O3S | ['[14*]c1ccc(C)n1C', '[1*]C([6*])=O', '[5*]NC1CCS(=O)(=O)c2ccccc21'] | [['[1*]C([6*])=O', '[5*]NC1CCS(=O)(=O)c2ccccc21', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ccc(C)n1C', ['6', '14']]] |
Nc1ccccc1C(=O)/C=C/c1c(O)ccc2ccccc12 | {
"ESOL (logS)": -6.058801800000001,
"LogP": 4.023700000000002,
"Molecular Weight": 289.33400000000006,
"QED": 0.4345861274176102
} | C19H15NO2 | ['[16*]c1ccccc1N', '[6*]C(=O)C=[7*]', '[7*]=Cc1c(O)ccc2ccccc12'] | [['[6*]C(=O)C=[7*]', '[16*]c1ccccc1N', ['6', '16']], ['[6*]C(=O)C=[7*]', '[7*]=Cc1c(O)ccc2ccccc12', ['7', '7']]] |
O=C(NCC(=O)N1CCC2(CC1)NCCc1[nH]cnc12)c1ccc(Br)cc1 | {
"ESOL (logS)": -5.2647244,
"LogP": 1.5656,
"Molecular Weight": 432.32200000000006,
"QED": 0.6871285218876745
} | C19H22BrN5O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCC2(CC1)NCCc1[nH]cnc12', '[16*]c1ccc(Br)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCC2(CC1)NCCc1[nH]cnc12', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Br)cc1', ['6', '16']]] |
CC1CC1CNS(=O)(=O)c1cccc(OC(F)(F)F)c1 | {
"ESOL (logS)": -6.781000800000001,
"LogP": 2.5195000000000007,
"Molecular Weight": 309.30899999999997,
"QED": 0.9090794796151237
} | C12H14F3NO3S | ['[15*]C1CC1C', '[4*]C[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', '[3*]OC(F)(F)F'] | [['[3*]OC(F)(F)F', '[12*]S(=O)(=O)c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[4*]C[8*]', '[15*]C1CC1C', ['8', '15']]] |
CCOC(=O)c1cc(/C=C/c2ccccc2)on1 | {
"ESOL (logS)": -5.9478954,
"LogP": 3.021700000000001,
"Molecular Weight": 243.262,
"QED": 0.7743707395376284
} | C14H13NO3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[7*]=Cc1cc([14*])no1', '[7*]=Cc1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[7*]=Cc1cc([14*])no1', ['6', '14']], ['[7*]=Cc1cc([14*])no1', '[7*]=Cc1ccccc1', ['7', '7']]] |
C[C@H](CO)[C@@H](C)CC[C@@H](COS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4[C@H](O)[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C | {
"ESOL (logS)": -13.674330400000002,
"LogP": 4.284400000000003,
"Molecular Weight": 610.832,
"QED": 0.2478322648031345
} | C28H50O10S2 | ['[4*]C[C@@H]([8*])CC[C@H](C)[C@H](C)CO', '[3*]OS(=O)(=O)O', '[15*][C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([15*])CC[C@@H]32)[C@@H]1O', '[3*]OS(=O)(=O)O'] | [['[3*]OS(=O)(=O)O', '[4*]C[C@@H]([8*])CC[C@H](C)[C@H](C)CO', ['3', '4']], ['[3*]OS(=O)(=O)O', '[15*][C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([15*])CC[C@@H]32)[C@@H]1O', ['3', '15']], ['[4*]C[C@@H]([8*])CC[C@H](C)[C@H](C)CO', '[15*][C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([15*])CC[C@@H]3... |
CCNC(=O)NC1(C(=O)NC[C@@H](C)N2CCOCC2)CCCC1 | {
"ESOL (logS)": -6.128710200000001,
"LogP": 0.4552000000000014,
"Molecular Weight": 326.44100000000014,
"QED": 0.6619812728604901
} | C16H30N4O3 | ['[4*]CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1([15*])CCCC1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[C@H]([4*])C', '[5*]N1CCOCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[15*]C1([15*])CCCC1', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@H]([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@H]([4*])C', '[5*]N1CCOCC1', ['4', '5']], [... |
CCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1 | {
"ESOL (logS)": -9.527396600000003,
"LogP": 4.905400000000004,
"Molecular Weight": 390.48300000000006,
"QED": 0.7621360053743981
} | C24H26N2O3 | ['[10*]N1C(=O)C2(CCCC2)N=C1CCC', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1[16*]', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[8*]C[8*]', '[10*]N1C(=O)C2(CCCC2)N=C1CCC', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1[16*]', ['16', '16']]] |
CCOC(=O)c1csc(N(C(=O)c2cccc(C)c2F)C2CC2)n1 | {
"ESOL (logS)": -7.623281400000002,
"LogP": 3.576520000000002,
"Molecular Weight": 348.3990000000001,
"QED": 0.7751526192838145
} | C17H17FN2O3S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1csc([14*])n1', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[16*]c1cccc(C)c1F', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N([5*])[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1cc... |
CCOc1cc(F)ccc1NC(=O)CCc1cccnc1 | {
"ESOL (logS)": -7.813737400000001,
"LogP": 3.1907000000000014,
"Molecular Weight": 288.32199999999995,
"QED": 0.8877836180922871
} | C16H17FN2O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc(F)cc1[16*]', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[16*]c1cccnc1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', ['5', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1cccnc1', ['8', '16']]] |
CC(C)c1cc(C(=O)NCC(=O)N(C)Cc2ccncc2)n(C)n1 | {
"ESOL (logS)": -6.7622518,
"LogP": 1.3268999999999997,
"Molecular Weight": 329.404,
"QED": 0.8668005574797687
} | C17H23N5O2 | ['[8*]C(C)C', '[14*]c1cc([14*])n(C)n1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])n(C)n1', ['6', '14']], ['[8*]C(C)C', '[14*]c1cc([14*])n(C)n1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccncc... |
COc1ccccc1-c1c(CO)nnn1-c1cccc(F)c1 | {
"ESOL (logS)": -5.881500000000001,
"LogP": 2.574300000000001,
"Molecular Weight": 299.305,
"QED": 0.804115773402719
} | C16H14FN3O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[9*]n1nnc([14*])c1[14*]', '[8*]CO', '[16*]c1cccc(F)c1'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[8*]CO', '[9*]n1nnc([14*])c1[14*]', ['8', '14']], ['[9*]n1nnc([14*])c1[14*]', '[16*]c1cccc(F)c1', ['9', '16']], ['[9*]n1nnc([14*])c1[14*]', '[16*]c1ccccc1[16*]', ['14', '16']]] |
Cc1occc1COC(=O)C1(c2ccccc2)CC1 | {
"ESOL (logS)": -6.309768800000001,
"LogP": 3.3630200000000023,
"Molecular Weight": 256.301,
"QED": 0.7872939114491406
} | C16H16O3 | ['[16*]c1ccoc1C', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[15*]C1([15*])CC1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[15*]C1([15*])CC1', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccoc1C', ['8', '16']], ['[15*]C1([15*])CC1', '[16*]c1ccccc1', ['15', '16']]] |
COc1ccc(N2CCN(C(=O)COC(=O)CCS(=O)(=O)c3ccc(C)cc3)CC2)cc1 | {
"ESOL (logS)": -9.450857000000001,
"LogP": 2.059419999999999,
"Molecular Weight": 460.5520000000002,
"QED": 0.556854394963934
} | C23H28N2O6S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C(=O)CCS(=O)(=O)c1ccc(C)cc1'] | [['[1*]C(=O)CCS(=O)(=O)c1ccc(C)cc1', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
COc1cccc(C(C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc(NC(C)=O)cc2)c1OC | {
"ESOL (logS)": -12.068863200000004,
"LogP": 4.702100000000004,
"Molecular Weight": 505.5710000000002,
"QED": 0.4361824577944548
} | C28H31N3O6 | ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', '[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', '[15*]C1CCCC1', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[14*]c1ccco1', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(C)=O', '[3*]OC'] | [['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[1*]C(=O)C([4*])[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*]... |
N=C(N)NCCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O | {
"ESOL (logS)": -39.81389869999998,
"LogP": 1.8155099999999778,
"Molecular Weight": 1545.8269999999998,
"QED": 0.01471769378517232
} | C79H100N24O10 | ['[5*]NC(=N)N', '[1*]C(=O)[C@@H](N)CCC[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '... | [['[1*]C(=O)[C@@H](N)CCC[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*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', ... |
N#Cc1ccsc1NC(=O)CSc1ncccn1 | {
"ESOL (logS)": -5.3999106,
"LogP": 2.140579999999999,
"Molecular Weight": 276.346,
"QED": 0.6833975421880245
} | C11H8N4OS2 | ['[14*]c1sccc1C#N', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1ncccn1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1sccc1C#N', ['5', '14']], ['[11*]S[11*]', '[14*]c1ncccn1', ['11', '14']]] |
Cc1cc(NC(=O)Nc2c[nH]c(=O)[nH]c2=O)ccc1Br | {
"ESOL (logS)": -4.0809394,
"LogP": 1.7781199999999997,
"Molecular Weight": 339.14900000000006,
"QED": 0.6698334904023224
} | C12H11BrN4O3 | ['[16*]c1ccc(Br)c(C)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1c[nH]c(=O)[nH]c1=O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Br)c(C)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1c[nH]c(=O)[nH]c1=O', ['5', '16']]] |
O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCCC2CCNCC2)cc1F | {
"ESOL (logS)": -9.2524114,
"LogP": 3.538000000000001,
"Molecular Weight": 418.94700000000023,
"QED": 0.6401717950996569
} | C16H20ClFN4O2S2 | ['[12*]S(=O)(=O)c1cc(Cl)c([16*])cc1F', '[5*]N[5*]', '[14*]c1nccs1', '[5*]N[5*]', '[4*]CC[8*]', '[15*]C1CCNCC1'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(Cl)c([16*])cc1F', ['5', '12']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(Cl)c([16*])cc1F', ['5', '16']], ['[4*]CC[8*]', '[15*]C1CCNCC1', ['8', '15']]] |
O=c1cc(-c2nc(C3CCOC3)no2)[nH]c2ccccc12 | {
"ESOL (logS)": -3.9920394,
"LogP": 2.082,
"Molecular Weight": 283.28700000000003,
"QED": 0.7784041808055935
} | C15H13N3O3 | ['[14*]c1cc(=O)c2ccccc2[nH]1', '[14*]c1noc([14*])n1', '[15*]C1CCOC1'] | [['[14*]c1cc(=O)c2ccccc2[nH]1', '[14*]c1noc([14*])n1', ['14', '14']], ['[14*]c1noc([14*])n1', '[15*]C1CCOC1', ['14', '15']]] |
O=C(COCC(F)(F)F)Nc1ccc2c(c1)C(=O)CCC2 | {
"ESOL (logS)": -6.119326800000001,
"LogP": 2.7230000000000008,
"Molecular Weight": 301.2640000000002,
"QED": 0.9300327336596759
} | C14H14F3NO3 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[4*]CC(F)(F)F', '[5*]N[5*]', '[16*]c1ccc2c(c1)C(=O)CCC2'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC(F)(F)F', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)C(=O)CCC2', ['5', '16']]] |
CC1CN(C(=O)c2cc3sccc3n2C)CC(C)O1 | {
"ESOL (logS)": -3.6101334000000005,
"LogP": 2.4892000000000003,
"Molecular Weight": 278.377,
"QED": 0.8029596366618379
} | C14H18N2O2S | ['[5*]N1CC(C)OC(C)C1', '[1*]C([6*])=O', '[14*]c1cc2sccc2n1C'] | [['[1*]C([6*])=O', '[5*]N1CC(C)OC(C)C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc2sccc2n1C', ['6', '14']]] |
N#Cc1cccc(C(=O)Nc2ccc(Cl)cn2)c1 | {
"ESOL (logS)": -4.4547734000000005,
"LogP": 2.8589800000000007,
"Molecular Weight": 257.68,
"QED": 0.8995785667622013
} | C13H8ClN3O | ['[16*]c1cccc(C#N)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ccc(Cl)cn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc(Cl)cn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cccc(C#N)c1', ['6', '16']]] |
CCCc1n[nH]cc1C(=O)NCC1COc2cc(OC)ccc2C1 | {
"ESOL (logS)": -7.407977,
"LogP": 2.3519000000000005,
"Molecular Weight": 329.4000000000001,
"QED": 0.8528173172768312
} | C18H23N3O3 | ['[8*]CCC', '[14*]c1n[nH]cc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1COc2cc([16*])ccc2C1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[15*]C1COc2cc([16*])ccc2C1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1n[nH]cc1[16*]', ['6', '16']], ['[8*]CCC', '[14*]c1n[nH]cc1[16*]', ['8', '14']], ['[4*]C[8*]', '[15*]C1COc2cc([16*])ccc2C1', ['8', '15']]] |
CC(NC(=O)[C@@H](O)[C@H](N)CC1CCCCC1)c1ccc2ccccc2c1 | {
"ESOL (logS)": -8.3974908,
"LogP": 3.675600000000002,
"Molecular Weight": 354.49399999999997,
"QED": 0.7406481886358206
} | C22H30N2O2 | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H](O)[C@H](N)C[8*]', '[15*]C1CCCCC1', '[16*]c1ccc2ccccc2c1'] | [['[1*]C(=O)[C@@H](O)[C@H](N)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H](O)[C@H](N)C[8*]', '[15*]C1CCCCC1', ['8', '15']], ['[4*]C([8*])C', '[16*]c1ccc2ccccc2c1', ['8', '16']]] |
O=C(Nc1ccccc1)c1ccc(NC(=O)c2cc(Cl)c[nH]2)cc1 | {
"ESOL (logS)": -7.205449400000001,
"LogP": 4.1727000000000025,
"Molecular Weight": 339.782,
"QED": 0.6669470598683773
} | C18H14ClN3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc(Cl)c[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc(Cl)c[nH]1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCCC2)o1 | {
"ESOL (logS)": -6.104889600000002,
"LogP": 3.676720000000002,
"Molecular Weight": 321.3800000000002,
"QED": 0.7392693677346293
} | C19H19N3O2 | ['[14*]c1ccc(C)o1', '[9*]n1cc([16*])c([14*])n1', '[16*]c1ccccc1', '[1*]C([6*])=O', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c([14*])n1', ['6', '16']], ['[9*]n1cc([16*])c([14*])n1', '[16*]c1ccccc1', ['9', '16']], ['[14*]c1ccc(C)o1', '[9*]n1cc([16*])c([14*])n1', ['14', '14']]] |
O=S(=O)(NCc1ccccn1)c1ccc(F)cc1F | {
"ESOL (logS)": -5.4567084,
"LogP": 1.8383000000000003,
"Molecular Weight": 284.28700000000003,
"QED": 0.9316207493914166
} | C12H10F2N2O2S | ['[12*]S(=O)(=O)c1ccc(F)cc1F', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)cc1F', ['5', '12']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
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