smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
C[C@](O)(CO)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O | {
"ESOL (logS)": -7.677800800000003,
"LogP": -3.2004999999999986,
"Molecular Weight": 521.3090000000002,
"QED": 0.13311361600130922
} | C14H25N3O14P2 | ['[4*]C[C@@H](O)[C@@](C)(O)CO', '[3*]OP(=O)(O)OP(=O)(O)O[3*]', '[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', '[9*]n1ccc(N)nc1=O'] | [['[3*]OP(=O)(O)OP(=O)(O)O[3*]', '[4*]C[C@@H](O)[C@@](C)(O)CO', ['3', '4']], ['[3*]OP(=O)(O)OP(=O)(O)O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['8', '13']], ['[9*]n1ccc(N)nc1=O', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['9', '13']]] |
N#CCCn1nnc(-c2ccc(OCc3ccccc3)cc2)n1 | {
"ESOL (logS)": -7.5617656,
"LogP": 2.8327800000000005,
"Molecular Weight": 305.341,
"QED": 0.6995807233294971
} | C17H15N5O | ['[8*]CCC#N', '[9*]n1nnc([14*])n1', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]CCC#N', '[9*]n1nnc([14*])n1', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1nnc([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
COc1ccc(NC(=O)Cc2nnc(-c3sccc3C)o2)cc1 | {
"ESOL (logS)": -7.196843800000002,
"LogP": 3.2963200000000015,
"Molecular Weight": 329.3810000000001,
"QED": 0.7769478112086479
} | C16H15N3O3S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1nnc([14*])o1', '[14*]c1sccc1C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[14*]c1nnc([14*])o1', '[14*]c1sccc1C', ['14', '14']]] |
CCOc1ccccc1-c1cccc2c1N1CCNCCC1C2 | {
"ESOL (logS)": -5.898556000000001,
"LogP": 3.476700000000001,
"Molecular Weight": 308.42500000000007,
"QED": 0.9393540394949753
} | C20H24N2O | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[16*]c1cccc2c1N1CCNCCC1C2'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[16*]c1ccccc1[16*]', '[16*]c1cccc2c1N1CCNCCC1C2', ['16', '16']]] |
O=C(NCCc1cccc2cccnc12)c1ccc2[nH]nnc2c1 | {
"ESOL (logS)": -5.933100400000001,
"LogP": 2.4786,
"Molecular Weight": 317.35200000000003,
"QED": 0.6054978787594776
} | C18H15N5O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1cccc2cccnc12', '[16*]c1ccc2[nH]nnc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2[nH]nnc2c1', ['6', '16']], ['[4*]CC[8*]', '[16*]c1cccc2cccnc12', ['8', '16']]] |
CCC1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(C)C)[C@H]12 | {
"ESOL (logS)": -13.275890000000008,
"LogP": -1.7552999999999872,
"Molecular Weight": 714.7950000000001,
"QED": 0.12653075085302162
} | C30H46N6O12S | ['[8*]CC', '[5*]N1CC[C@H]2[C@H]1C([15*])C(=O)N2S(C)(=O)=O', '[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C([6*])=O', '[5*]N1CC[C@H]2[C@H]1C([15*])C(=O)N2S(C)(=O)=O', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)... |
Nc1nc(Nc2cn[nH]c2)nc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)n1 | {
"ESOL (logS)": -8.568121000000003,
"LogP": 3.4004000000000025,
"Molecular Weight": 484.49500000000035,
"QED": 0.28665688443490406
} | C25H21FN8O2 | ['[14*]c1nc([14*])nc(N)n1', '[5*]N[5*]', '[16*]c1cn[nH]c1', '[16*]c1cccc([16*])c1[16*]', '[9*]n1ccc2cc([16*])cc(F)c2c1=O', '[15*]C1CC1', '[8*]CO'] | [['[5*]N[5*]', '[14*]c1nc([14*])nc(N)n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cn[nH]c1', ['5', '16']], ['[8*]CO', '[16*]c1cccc([16*])c1[16*]', ['8', '16']], ['[9*]n1ccc2cc([16*])cc(F)c2c1=O', '[16*]c1cccc([16*])c1[16*]', ['9', '16']], ['[14*]c1nc([14*])nc(N)n1', '[16*]c1cccc([16*])c1[16*]', ['14', '16']], ['[15*]C1CC1'... |
CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@@H]2[C@@H](/C=C/[C@@H]3O[C@H](CC(=O)NC4CCCCC4)C[C@H](O)[C@H]3O)[C@@H]2C)CC=C1C | {
"ESOL (logS)": -13.809062000000006,
"LogP": 5.795400000000008,
"Molecular Weight": 555.8000000000003,
"QED": 0.29687802760546805
} | C34H53NO5 | ['[8*]CC', '[7*]=C(C)[C@H]1CC=C(C)[C@@H]([13*])O1', '[7*]=CC(C)C=[7*]', '[7*]=C[C@H]1C(C)[C@@H]1C=[7*]', '[7*]=C[C@@H]1O[C@H]([13*])C[C@H](O)[C@H]1O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[7*]=C(C)[C@H]1CC=C(C)[C@@H]([13*])O1', '[7*]=CC(C)C=[7*]', ['7', '7']], ['[7*]=CC(C)C=[7*]', '[7*]=C[C@H]1C(C)[C@@H]1C=[7*]', ['7', '7']], ['[7*]=C[C@H]1C(C)[C@@H]1C=[7*]', '[7*]=C[C@@H]1O[C@H]([13*])C[C@H](O)[C@H]1O', ['7', '... |
O=C(C1CCCCC1)N1CC2C3C=CC(C4C=CC43)C2C1 | {
"ESOL (logS)": -4.324532000000002,
"LogP": 3.2593000000000023,
"Molecular Weight": 283.4150000000001,
"QED": 0.6764444486566493
} | C19H25NO | ['[1*]C([6*])=O', '[15*]C1CCCCC1', '[5*]N1CC2C3C=CC(C4C=CC43)C2C1'] | [['[1*]C([6*])=O', '[5*]N1CC2C3C=CC(C4C=CC43)C2C1', ['1', '5']], ['[1*]C([6*])=O', '[15*]C1CCCCC1', ['6', '15']]] |
Cc1ccc(CCC(=O)NC(c2nnc3n2CCC3)C(C)C)c(C)c1 | {
"ESOL (logS)": -8.131881400000001,
"LogP": 3.2872400000000015,
"Molecular Weight": 340.4710000000001,
"QED": 0.8776657297084556
} | C20H28N4O | ['[16*]c1ccc(C)cc1C', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[4*]C([8*])C(C)C', '[14*]c1nnc2n1CCC2'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C(C)C', '[14*]c1nnc2n1CCC2', ['8', '14']], ['[1*]C(=O)CC[8*]', '[16*]c1ccc(C)cc1C', ['8', '16']]] |
CCOc1cc(NC(=O)c2ccc(F)cc2)ccc1OC | {
"ESOL (logS)": -7.265436200000002,
"LogP": 3.4853000000000014,
"Molecular Weight": 289.30600000000004,
"QED": 0.9162725652772888
} | C16H16FNO3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1', '[3*]OC'] | [['[1*]C([6*])=O', '[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([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']]] |
COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC | {
"ESOL (logS)": -6.463155200000001,
"LogP": 2.0407,
"Molecular Weight": 317.34100000000007,
"QED": 0.7776601204486693
} | C17H19NO5 | ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', '[1*]C(=O)C=[7*]', '[10*]N1CCC=CC1=O', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)C=[7*]', '[10*]N1CCC=CC1=O', ['1', '10']], ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[7*]=Cc1cc([16*])c([16*])c([16*])c1', '[1*]C(=O)C=[7*]', ['7', '7']]] |
CCOC(=O)c1nsc(C(=O)Nc2ccc(C)cc2)c1N | {
"ESOL (logS)": -5.7167394,
"LogP": 2.46272,
"Molecular Weight": 305.35900000000004,
"QED": 0.8461450175333033
} | C14H15N3O3S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1nsc([14*])c1N', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(C)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nsc([14*])c1N', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1nsc([14*])c1N', ['6', '14']]] |
CCC(NC(=O)NCc1ccnc(OC2CCC2)c1)c1nccs1 | {
"ESOL (logS)": -8.860564200000002,
"LogP": 3.419900000000002,
"Molecular Weight": 346.456,
"QED": 0.8052807455332084
} | C17H22N4O2S | ['[4*]C([8*])CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc([16*])ccn1', '[3*]O[3*]', '[15*]C1CCC1', '[14*]c1nccs1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1cc([16*])ccn1', ['3', '14']], ['[3*]O[3*]', '[15*]C1CCC1', ['3', '15']], ['[4*]C([8*])CC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])CC', '[14*]c1nccs1', ['8', '14']], ['[4... |
O=C(C1CCCCC1)N1CCC(c2nnc(Cc3ccccc3)o2)C1 | {
"ESOL (logS)": -6.881179800000002,
"LogP": 3.556600000000002,
"Molecular Weight": 339.4390000000001,
"QED": 0.8544673693085448
} | C20H25N3O2 | ['[1*]C([6*])=O', '[15*]C1CCCCC1', '[5*]N1CCC([15*])C1', '[14*]c1nnc([14*])o1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[15*]C1CCCCC1', ['6', '15']], ['[8*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1nnc([14*])o1', '[5*]N1CCC([15*])C1', ['14', '15']]] |
CCC(C)N(CC(=O)Nc1nccs1)C(=O)c1cccc(OC)c1 | {
"ESOL (logS)": -8.687721000000002,
"LogP": 3.0311000000000012,
"Molecular Weight": 347.4400000000001,
"QED": 0.8355517016108088
} | C17H21N3O3S | ['[4*]C(C)CC', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1nccs1', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C(C)CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cccc([1... |
CCCCNC(=O)c1cn([C@@H]2[C@@H](O)[C@H](S[C@@H]3O[C@H](CO)[C@H](O)[C@H](n4cc(C(=O)NCCCC)nn4)[C@H]3O)O[C@H](CO)[C@@H]2O)nn1 | {
"ESOL (logS)": -10.947647000000005,
"LogP": -2.676999999999994,
"Molecular Weight": 658.7350000000004,
"QED": 0.09624535184150598
} | C26H42N8O10S | ['[4*]CCCC', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1cc([14*])nn1', '[13*][C@@H]1O[C@H]([13*])[C@H](O)[C@H]([15*])[C@H]1O', '[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', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCCC', '[8*]CO'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cc([14*])nn1', ['6', '14']], ['[1*]C([6*])=O', '[9*]n1cc([14*])nn1', ['6', '14']], ['[8*]CO', '[13*][C@@H]1O[C@H]([13*])[C@H](O)... |
CCOC(=O)Cc1[nH]c2ccccc2c1C(=O)OCC | {
"ESOL (logS)": -6.460510800000001,
"LogP": 2.4502000000000006,
"Molecular Weight": 275.30400000000003,
"QED": 0.8509534283972086
} | C15H17NO4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[14*]c1[nH]c2ccccc2c1[16*]', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1[nH]c2ccccc2c1[16*]', ['6', '16']], ['[1*]C(=O)C[8*]', '[14*]c1[nH]c2ccccc2c1[16*]', ['8', '14']]] |
CSCC[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[... | {
"ESOL (logS)": -69.00641130000002,
"LogP": -9.681229999999932,
"Molecular Weight": 2500.900999999998,
"QED": 0.011086530390369923
} | C109H170N34O30S2 | ['[11*]SC', '[1*]C(=O)[C@@H]([4*])CC[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)CCC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C... | [['[1*]C(=O)[C@@H](N)CCC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]... |
CC(C)CCNC(=O)Nc1ccc(OCC(N)=O)cc1 | {
"ESOL (logS)": -7.4384369999999995,
"LogP": 1.7182999999999997,
"Molecular Weight": 279.34,
"QED": 0.7090332096615796
} | C14H21N3O3 | ['[4*]CCC(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC(N)=O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(N)=O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCC(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
CCc1ccc(-c2nc3ccccc3n2Cc2ccccc2)nc1 | {
"ESOL (logS)": -7.511774800000002,
"LogP": 4.709000000000004,
"Molecular Weight": 313.404,
"QED": 0.5461165617257301
} | C21H19N3 | ['[8*]CC', '[14*]c1ccc([16*])cn1', '[9*]n1c([14*])nc2ccccc21', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[8*]CC', '[14*]c1ccc([16*])cn1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1ccc([16*])cn1', '[9*]n1c([14*])nc2ccccc21', ['14', '14']]] |
CC(=O)Nc1cc(S(=O)(=O)N(C)CC2CC2)ccc1F | {
"ESOL (logS)": -6.281399,
"LogP": 1.8146,
"Molecular Weight": 300.35499999999996,
"QED": 0.9016439780453515
} | C13H17FN2O3S | ['[1*]C(C)=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)c([16*])c1', '[5*]N([5*])C', '[4*]C[8*]', '[15*]C1CC1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc(F)c([16*])c1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)c([16*])c1', ['5', '16']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
Cc1c(CNCCCNc2nc3ccncc3[nH]2)sc(Br)c1Br.Cl | {
"ESOL (logS)": -10.631011,
"LogP": 4.866420000000003,
"Molecular Weight": 495.6720000000001,
"QED": 0.4095174450013405
} | C15H18Br2ClN5S | ['[14*]c1sc(Br)c(Br)c1C', '[4*]C[8*]', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N[5*]', '[14*]c1nc2ccncc2[nH]1', 'Cl'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2ccncc2[nH]1', ['5', '14']], ['[4*]C[8*]', '[14*]c1sc(Br)c(Br)c1C', ['8', '14']]] |
COc1ccc(NC(=O)NC2CCCCNC2=O)cn1 | {
"ESOL (logS)": -3.878186399999999,
"LogP": 0.8803999999999994,
"Molecular Weight": 278.31199999999995,
"QED": 0.764976784154508
} | C13H18N4O3 | ['[3*]OC', '[14*]c1ccc([16*])cn1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCCCNC1=O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCCNC1=O', ['5', '15']]] |
CCn1cc(C(=O)OCN(C)C(=O)OC)c(=O)c2ccc(C)nc21 | {
"ESOL (logS)": -5.3732444,
"LogP": 1.5373200000000002,
"Molecular Weight": 333.34400000000005,
"QED": 0.6224929400585499
} | C16H19N3O5 | ['[8*]CC', '[9*]n1cc([16*])c(=O)c2ccc(C)nc21', '[1*]C([6*])=O', '[3*]OCN([5*])C', '[1*]C([1*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OCN([5*])C', ['1', '3']], ['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[3*]OCN([5*])C', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c(=O)c2ccc(C)nc21', ['6', '16']], ['[8*]CC', '[9*]n1cc([16*])c(=O)c2ccc(C)nc21', ['8', '9']]] |
CCCNC(=O)CN1CCN(c2ccccc2F)CC1 | {
"ESOL (logS)": -5.9365828,
"LogP": 1.4738999999999995,
"Molecular Weight": 279.35900000000004,
"QED": 0.8864544412035137
} | C15H22FN3O | ['[4*]CCC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1F'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1F', ['5', '16']]] |
COC(=O)C12OCC34C(CC5C(C)=C(O)C(=O)CC5(C)C3C(O)C1O)OC(=O)C(OC(=O)/C=C(\C)C(C)C)C24 | {
"ESOL (logS)": -6.003680000000001,
"LogP": 1.1531000000000005,
"Molecular Weight": 548.5850000000002,
"QED": 0.26204099268583647
} | C28H36O11 | ['[3*]OC', '[1*]C([6*])=O', '[15*]C1C(=O)OC2CC3C(C)=C(O)C(=O)CC3(C)C3C(O)C(O)C4([15*])OCC23C14', '[3*]O[3*]', '[1*]C(=O)C=[7*]', '[7*]=C(C)C(C)C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*]C1C(=O)OC2CC3C(C)=C(O)C(=O)CC3(C)C3C(O)C(O)C4([15*])OCC23C14', ['3', '15']], ['[1*]C([6*])=O', '[15*]C1C(=O)OC2CC3C(C)=C(O)C(=O)CC3(C)C3C(O)C(O)C4([15*])OCC23C14', ['6', '13']], ['[1*]C(=O)C=[7*]', '[7*]=C(C)C(C)... |
CCCCN1Cc2sc(NC(=O)Nc3ccccc3)nc2C1=O | {
"ESOL (logS)": -7.424650600000001,
"LogP": 3.543000000000001,
"Molecular Weight": 330.41300000000007,
"QED": 0.8802905850005938
} | C16H18N4O2S | ['[8*]CCCC', '[10*]N1Cc2sc([14*])nc2C1=O', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[10*]N1Cc2sc([14*])nc2C1=O', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[8*]CCCC', '[10*]N1Cc2sc([14*])nc2C1=O', ['8', '10']]] |
COCCN1CC(C(=O)Nc2ccc(OC)c(Cl)c2)CC1=O | {
"ESOL (logS)": -7.098696,
"LogP": 1.782,
"Molecular Weight": 326.7800000000001,
"QED": 0.8649996743827467
} | C15H19ClN2O4 | ['[3*]OC', '[4*]CC[8*]', '[10*]N1CC([15*])CC1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[4*]CC[8*]', '[10*]N1CC([15*])CC1=O', ['8', '10']]] |
CCCc1c(-c2ccccc2SC)sc(C#N)c1N | {
"ESOL (logS)": -7.120663600000001,
"LogP": 4.543380000000003,
"Molecular Weight": 288.44100000000003,
"QED": 0.8400099202885101
} | C15H16N2S2 | ['[8*]CCC', '[14*]c1sc(C#N)c(N)c1[16*]', '[16*]c1ccccc1[16*]', '[11*]SC'] | [['[8*]CCC', '[14*]c1sc(C#N)c(N)c1[16*]', ['8', '16']], ['[11*]SC', '[16*]c1ccccc1[16*]', ['11', '16']], ['[14*]c1sc(C#N)c(N)c1[16*]', '[16*]c1ccccc1[16*]', ['14', '16']]] |
Cc1cc(=O)[nH]c2nnc(SCc3ccccc3Cl)n12 | {
"ESOL (logS)": -5.249207200000001,
"LogP": 2.6717200000000005,
"Molecular Weight": 306.7780000000001,
"QED": 0.7556969496618425
} | C13H11ClN4OS | ['[14*]c1nnc2[nH]c(=O)cc(C)n12', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccccc1Cl'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnc2[nH]c(=O)cc(C)n12', ['11', '14']]] |
CCc1nnc2c(NC(=O)COc3ccc(F)cc3)cccn12 | {
"ESOL (logS)": -6.635213,
"LogP": 2.4483000000000006,
"Molecular Weight": 314.32,
"QED": 0.7852174594308255
} | C16H15FN4O2 | ['[8*]CC', '[14*]c1nnc2c([16*])cccn12', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(F)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*]c1ccc(F)cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nnc2c([16*])cccn12', ['5', '16']], ['[8*]CC', '[14*]c1nnc2c([16*])cccn12', ['8', '14']]] |
Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3Cl)CC2)nc1 | {
"ESOL (logS)": -7.6834792000000025,
"LogP": 2.9910200000000016,
"Molecular Weight": 438.8930000000002,
"QED": 0.5650693648106228
} | C18H19ClN4O5S | ['[14*]c1ccc(C)cn1', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl', ['5', '12']], ['[5*]N[5*]', '[14*]c1ccc(C)cn1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
CC1=CSC(O)(c2ccc(Cl)cc2)c2noc(=O)n21 | {
"ESOL (logS)": -3.374123,
"LogP": 2.2481999999999998,
"Molecular Weight": 296.735,
"QED": 0.8739369663450782
} | C12H9ClN2O3S | ['CC1=CSC(O)(c2ccc(Cl)cc2)c2noc(=O)n21'] | [] |
Cn1cccc1C(=O)Nc1nc(-c2ccc3c(c2)CCO3)cs1 | {
"ESOL (logS)": -5.782990600000001,
"LogP": 3.3358000000000017,
"Molecular Weight": 325.39300000000003,
"QED": 0.8033853812884079
} | C17H15N3O2S | ['[14*]c1cccn1C', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[16*]c1ccc2c(c1)CCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cccn1C', ['6', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccc2c(c1)CCO2', ['14', '16']]] |
Cn1ccsc1=NC(=O)CCNC(=O)c1ccc2ccccc2c1 | {
"ESOL (logS)": -6.1413400000000005,
"LogP": 2.4872000000000005,
"Molecular Weight": 339.4200000000001,
"QED": 0.7936168985200472
} | C18H17N3O2S | ['[4*]CCC(=O)N=c1sccn1C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2ccccc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC(=O)N=c1sccn1C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2ccccc2c1', ['6', '16']]] |
CC(=O)Nc1ccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)cc1 | {
"ESOL (logS)": -5.984061000000003,
"LogP": 3.3165000000000022,
"Molecular Weight": 370.43000000000023,
"QED": 0.7657601974944561
} | C19H18N2O4S | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[14*]c1cc(=O)c2scc([16*])c2o1', '[5*]N1CCOCC1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCOCC1', '[14*]c1cc(=O)c2scc([16*])c2o1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[16*]c1ccc([16*])cc1', '[14*]c1cc(=O)c2scc([16*])c2o1', ['16', '16']]] |
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C | {
"ESOL (logS)": -9.808526000000008,
"LogP": 7.410700000000009,
"Molecular Weight": 398.67500000000024,
"QED": 0.4887077933692893
} | C28H46O | ['[7*]=C[C@H](C)C(C)C', '[7*]=C[C@H]([8*])C', '[15*][C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C'] | [['[7*]=C[C@H](C)C(C)C', '[7*]=C[C@H]([8*])C', ['7', '7']], ['[7*]=C[C@H]([8*])C', '[15*][C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C', ['8', '15']]] |
N#Cc1cn(-c2nc3ccc(S(N)(=O)=O)cc3s2)nc1-c1ccc([N+](=O)[O-])cc1 | {
"ESOL (logS)": -6.406978200000001,
"LogP": 2.5762800000000006,
"Molecular Weight": 426.43900000000014,
"QED": 0.38771455830235657
} | C17H10N6O4S2 | ['[9*]n1cc(C#N)c([14*])n1', '[14*]c1nc2ccc(S(N)(=O)=O)cc2s1', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[9*]n1cc(C#N)c([14*])n1', '[14*]c1nc2ccc(S(N)(=O)=O)cc2s1', ['9', '14']], ['[9*]n1cc(C#N)c([14*])n1', '[16*]c1ccc([N+](=O)[O-])cc1', ['14', '16']]] |
O=C1C2CCCCN2C(=O)N1CN1CCN(c2cccc(C(F)(F)F)c2)CC1 | {
"ESOL (logS)": -5.892768600000001,
"LogP": 2.6016000000000004,
"Molecular Weight": 396.4130000000001,
"QED": 0.7373285001447494
} | C19H23F3N4O2 | ['[10*]N1C(=O)C2CCCCN2C1=O', '[5*]N1CCN(C[8*])CC1', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[5*]N1CCN(C[8*])CC1', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N1CCN(C[8*])CC1', '[10*]N1C(=O)C2CCCCN2C1=O', ['8', '10']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CN(Cc1cc(Cl)cn1C)C(=O)NCC(C)(C)c1ccncc1 | {
"ESOL (logS)": -7.363477200000002,
"LogP": 3.192700000000002,
"Molecular Weight": 334.851,
"QED": 0.9125188365831716
} | C17H23ClN4O | ['[5*]N([5*])C', '[4*]C[8*]', '[14*]c1cc(Cl)cn1C', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC([8*])(C)C', '[16*]c1ccncc1'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC([8*])(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc(Cl)cn1C', ['8', '14']], ['[4*]CC([8*])(C)C', '[16*]c1ccncc1', ['8', '16']]] |
C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(CC2CCCCC2)CCCN(S(=O)(=O)c2ccc(OCCCN3C(=O)c4ccccc4C3=O)cc2)C1 | {
"ESOL (logS)": -16.033169000000004,
"LogP": 5.974020000000007,
"Molecular Weight": 777.022,
"QED": 0.13260814198346535
} | C41H52N4O7S2 | ['[5*]N1CCCN([5*])CC(=C)CN([5*])CCC1', '[12*]S(=O)(=O)c1ccc(C)cc1', '[4*]C[8*]', '[15*]C1CCCCC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CCC[8*]', '[10*]N1C(=O)c2ccccc2C1=O'] | [['[3*]O[3*]', '[4*]CCC[8*]', ['3', '4']], ['[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCCN([5*])CC(=C)CN([5*])CCC1', ['4', '5']], ['[5*]N1CCCN([5*])CC(=C)CN([5*])CCC1', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[5*]N1CCCN([5*])CC(=C)CN([5*])CCC1', '[12*]S(=O)(=O)c1ccc([16*])cc1... |
Cc1ccc(C(=O)N[C@@H](Cc2ccccc2Br)C(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c2ccc(N)cc2)cc1O | {
"ESOL (logS)": -18.010793600000003,
"LogP": 4.380720000000004,
"Molecular Weight": 703.7000000000003,
"QED": 0.10931265508924337
} | C33H43BrN4O6S | ['[16*]c1ccc(C)c(O)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1Br', '[5*]N[5*]', '[4*]CCCC[C@H]([4*])CO', '[5*]N([5*])[5*]', '[4*]CC(C)C', '[12*]S(=O)(=O)c1ccc(N)cc1'] | [['[1*]C([6*])=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[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[C@H]([4*])CO', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[C@H]([4*])CO', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[5... |
COc1ccc(-c2nnc(SCC(=O)N3CCCc4ccccc43)o2)cc1OC | {
"ESOL (logS)": -8.779133600000002,
"LogP": 3.825300000000003,
"Molecular Weight": 411.4830000000002,
"QED": 0.5706428978183639
} | C21H21N3O4S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[14*]c1nnc([14*])o1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N1CCCc2ccccc21', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCc2ccccc21', ['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*]c1nnc([14*])o1', ['11', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1ccc([16*])c([16*])c... |
Cc1cc(C)c(C#N)c(N2CCOCC(CO)C2)n1 | {
"ESOL (logS)": -3.1838035999999996,
"LogP": 1.01522,
"Molecular Weight": 261.32499999999993,
"QED": 0.8602843212728046
} | C14H19N3O2 | ['[14*]c1nc(C)cc(C)c1C#N', '[5*]N1CCOCC([15*])C1', '[8*]CO'] | [['[5*]N1CCOCC([15*])C1', '[14*]c1nc(C)cc(C)c1C#N', ['5', '14']], ['[8*]CO', '[5*]N1CCOCC([15*])C1', ['8', '15']]] |
CSc1ccc(OCC(=O)NC(C)c2ccccc2)cc1 | {
"ESOL (logS)": -8.193509200000001,
"LogP": 3.6647000000000025,
"Molecular Weight": 301.411,
"QED": 0.8274578655099053
} | C17H19NO2S | ['[11*]SC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccccc1'] | [['[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*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[16*]c1ccccc1', ['8', '16']], ['[11*]SC', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
Cc1cc(C)nc(-n2nc3nccc(-c4ccccc4)c3c2O)n1 | {
"ESOL (logS)": -4.841544600000002,
"LogP": 3.199940000000002,
"Molecular Weight": 317.3520000000001,
"QED": 0.6141448731501765
} | C18H15N5O | ['[14*]c1nc(C)cc(C)n1', '[9*]n1nc2nccc([16*])c2c1O', '[16*]c1ccccc1'] | [['[9*]n1nc2nccc([16*])c2c1O', '[14*]c1nc(C)cc(C)n1', ['9', '14']], ['[9*]n1nc2nccc([16*])c2c1O', '[16*]c1ccccc1', ['16', '16']]] |
CCCc1noc(CNc2cc(C(F)(F)F)ccc2NC(C)=O)n1 | {
"ESOL (logS)": -8.2155722,
"LogP": 3.6114000000000015,
"Molecular Weight": 342.321,
"QED": 0.8381551259032476
} | C15H17F3N4O2 | ['[8*]CCC', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', '[8*]C(F)(F)F', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[8*]CCC', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C(F)(F)F', '[1... |
Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)Nc1ccc2c(c1)OCO2 | {
"ESOL (logS)": -7.349478000000001,
"LogP": 3.0133400000000012,
"Molecular Weight": 393.3990000000001,
"QED": 0.6702528905709488
} | C21H19N3O5 | ['[9*]n1nc(C)c([16*])c1C', '[16*]c1ccccc1', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2'] | [['[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*]c1ccc2c(c1)OCO2', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1nc(C)c([16*])c1C', ['6', '16']], ['[9*]n1nc(C)c([16*])c1C', '[16*]c1ccccc1', ['9', '16']]] |
C=C(C(=O)[C@H](OC(C)=O)[C@@H](C)[C@H]1[C@@H](OC(C)=O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)/C(=N/OCc5ccccc5)C=C[C@@]45C[C@@]35CC[C@]12C)[C@@H](C)CO | {
"ESOL (logS)": -16.129923200000007,
"LogP": 7.24730000000001,
"Molecular Weight": 673.891,
"QED": 0.14970357932952974
} | C41H55NO7 | ['[4*][C@@H](C(=O)C(=C)[C@@H](C)CO)[C@H]([8*])C', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O/N=C1\\C=C[C@]23C[C@]24CC[C@]2(C)[C@@H]([15*])[C@@H]([15*])C[C@@]2(C)[C@@H]4CC[C@H]3[C@@H]1C', '[3*]O[3*]', '[1*]C(C)=O', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*][C@@H](C(=O)C(=C)[C@@H](C)CO)[C@H]([8*])C', ['3', '4']], ['[3*]O/N=C1\\C=C[C@]23C[C@]24CC[C@]2(C)[C@@H]([15*])[C@@H]([15*])C[C@@]2(C)[C@@H]4CC[C@H]3[C@@H]1C', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[3*]O/N=C1\\C=C[C@... |
O=C(/C=C/c1ccco1)N(Cc1ccc(Cl)cc1)C1CCS(=O)(=O)C1 | {
"ESOL (logS)": -7.623286000000002,
"LogP": 3.1621000000000024,
"Molecular Weight": 379.8650000000002,
"QED": 0.7481801464124443
} | C18H18ClNO4S | ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccco1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1', '[15*]C1CCS(=O)(=O)C1'] | [['[1*]C(=O)C=[7*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CCS(=O)(=O)C1', ['5', '15']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccco1', ['7', '7']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
CC(C)N(C(=O)COC(=O)c1cncc(Br)c1)C(C)C | {
"ESOL (logS)": -7.071139200000001,
"LogP": 2.646300000000001,
"Molecular Weight": 343.22100000000006,
"QED": 0.7715067324431788
} | C14H19BrN2O3 | ['[4*]C(C)C', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cncc(Br)c1', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cncc(Br)c1', ['6', '16']]] |
Cc1cnc(C(=O)OCc2cc(=O)oc3ccc4ccccc4c23)cn1 | {
"ESOL (logS)": -5.954341000000001,
"LogP": 3.401620000000002,
"Molecular Weight": 346.34200000000004,
"QED": 0.32115391219806744
} | C20H14N2O4 | ['[14*]c1cnc(C)cn1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cc(=O)oc2ccc3ccccc3c12'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1cnc(C)cn1', ['6', '14']], ['[4*]C[8*]', '[16*]c1cc(=O)oc2ccc3ccccc3c12', ['8', '16']]] |
Cc1[nH]nc(CCC(=O)NCc2ccc3[nH]ccc3c2)c1C | {
"ESOL (logS)": -6.784328000000001,
"LogP": 2.7568400000000013,
"Molecular Weight": 296.3740000000001,
"QED": 0.6770549148826077
} | C17H20N4O | ['[14*]c1n[nH]c(C)c1C', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2[nH]ccc2c1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[14*]c1n[nH]c(C)c1C', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc2[nH]ccc2c1', ['8', '16']]] |
Cn1cc(C(=O)c2ccccc2)cc1/C=C/C(=O)NO | {
"ESOL (logS)": -5.197846599999999,
"LogP": 1.7746999999999997,
"Molecular Weight": 270.288,
"QED": 0.38480724208997064
} | C15H14N2O3 | ['[7*]=Cc1cc([16*])cn1C', '[6*]C([6*])=O', '[16*]c1ccccc1', '[7*]=CC(=O)NO'] | [['[6*]C([6*])=O', '[7*]=Cc1cc([16*])cn1C', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[7*]=Cc1cc([16*])cn1C', '[7*]=CC(=O)NO', ['7', '7']]] |
CC(C)(C)CC(=O)Nc1ccc2c(c1)N(S(C)(=O)=O)CCC2 | {
"ESOL (logS)": -5.554870200000002,
"LogP": 2.773500000000001,
"Molecular Weight": 324.4460000000002,
"QED": 0.9294698003177005
} | C16H24N2O3S | ['[1*]C(=O)CC(C)(C)C', '[5*]N[5*]', '[5*]N1CCCc2ccc([16*])cc21', '[12*]S(C)(=O)=O'] | [['[1*]C(=O)CC(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCCc2ccc([16*])cc21', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[5*]N1CCCc2ccc([16*])cc21', ['5', '16']]] |
Cc1nn(C)c(C)c1-c1cc(C(=O)N(C)CCOc2ccccc2)[nH]n1 | {
"ESOL (logS)": -7.699406399999999,
"LogP": 2.5780399999999997,
"Molecular Weight": 353.426,
"QED": 0.7389124742835765
} | C19H23N5O2 | ['[16*]c1c(C)nn(C)c1C', '[14*]c1cc([14*])[nH]n1', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[14*]c1cc([14*])[nH]n1', '[16*]c1c(C)nn(C)c1C', ['14', '16']]] |
CCOC(=O)c1c(C)[nH]c(C(=O)/C(C#N)=C/c2cccc(F)c2)c1C | {
"ESOL (logS)": -7.674643400000002,
"LogP": 3.7372200000000024,
"Molecular Weight": 340.35400000000004,
"QED": 0.3889213796927174
} | C19H17FN2O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1[nH]c(C)c([16*])c1C', '[6*]C(=O)C(=[7*])C#N', '[7*]=Cc1cccc(F)c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[6*]C(=O)C(=[7*])C#N', '[14*]c1[nH]c(C)c([16*])c1C', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1[nH]c(C)c([16*])c1C', ['6', '16']], ['[6*]C(=O)C(=[7*])C#N', '[7*]=Cc1cccc(F)c1', ['7', '7']]] |
CCOC(=O)c1ccc(CSc2nc(-c3cccnc3)n[nH]2)o1 | {
"ESOL (logS)": -7.6453688,
"LogP": 2.9287,
"Molecular Weight": 330.36899999999997,
"QED": 0.548277860794744
} | C15H14N4O3S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1ccc([14*])o1', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1n[nH]c([14*])n1', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[4*]C[8*]', '[14*]c1ccc([14*])o1', ['8', '14']], ['[11*]S[11*]', '[14*]c1n[nH]c([14*])n1', ['11', '14']], ['[14*]c1n[nH]c([14*])n1', '[16*... |
O=C(Nc1cccc(-c2nnco2)c1)N1CCCC(C(F)(F)F)C1 | {
"ESOL (logS)": -5.331855000000001,
"LogP": 3.5428000000000024,
"Molecular Weight": 340.30499999999995,
"QED": 0.9075581110633847
} | C15H15F3N4O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[14*]c1nnco1', '[5*]N1CCCC([15*])C1', '[8*]C(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]C(F)(F)F', '[5*]N1CCCC([15*])C1', ['8', '15']], ['[14*]c1nnco1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
CCOc1ccc(-c2nn3cccnc3c2C#N)cc1 | {
"ESOL (logS)": -5.048594,
"LogP": 2.6666800000000004,
"Molecular Weight": 264.288,
"QED": 0.7292025458073361
} | C15H12N4O | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[14*]c1nn2cccnc2c1C#N'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[14*]c1nn2cccnc2c1C#N', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCC1CCCCC1 | {
"ESOL (logS)": -14.568108,
"LogP": 4.575500000000003,
"Molecular Weight": 584.765,
"QED": 0.13548338404060808
} | C34H44N6O3 | ['[1*]C(=O)C(C)(C)N', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[4*]C([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[15*]C1CCCCC1'] | [['[1*]C(=O)C(C)(C)N', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]',... |
O=C(CSc1nccn1-c1cccc(F)c1)Nc1ccc(O)cc1 | {
"ESOL (logS)": -7.379088600000002,
"LogP": 3.4478000000000018,
"Molecular Weight": 343.38300000000004,
"QED": 0.5499806180265611
} | C17H14FN3O2S | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1ccnc1[14*]', '[16*]c1cccc(F)c1', '[5*]N[5*]', '[16*]c1ccc(O)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(O)cc1', ['5', '16']], ['[9*]n1ccnc1[14*]', '[16*]c1cccc(F)c1', ['9', '16']], ['[11*]S[11*]', '[9*]n1ccnc1[14*]', ['11', '14']]] |
CN[C@@H]1CC[C@@H](c2ccccc2OC)c2ccccc21.Cl | {
"ESOL (logS)": -6.456780600000003,
"LogP": 4.303200000000004,
"Molecular Weight": 303.833,
"QED": 0.9123932939537063
} | C18H22ClNO | ['[16*]c1ccccc1[C@@H]1CC[C@@H](NC)c2ccccc21', '[3*]OC', 'Cl'] | [['[3*]OC', '[16*]c1ccccc1[C@@H]1CC[C@@H](NC)c2ccccc21', ['3', '16']]] |
CCCCN1C(=O)CCC1=O | {
"ESOL (logS)": -3.4795863999999996,
"LogP": 0.9355,
"Molecular Weight": 155.19699999999997,
"QED": 0.5685473210823809
} | C8H13NO2 | ['[8*]CCCC', '[10*]N1C(=O)CCC1=O'] | [['[8*]CCCC', '[10*]N1C(=O)CCC1=O', ['8', '10']]] |
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC... | {
"ESOL (logS)": -67.05435900000006,
"LogP": -6.0816599999998875,
"Molecular Weight": 2461.903999999998,
"QED": 0.009785532332596375
} | C118H177N31O27 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C... | [['[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*])CCC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*... |
Cc1cc(C)c(S(=O)(=O)N2CCCC(C(=O)N3CCCC3)C2)c(C)c1 | {
"ESOL (logS)": -5.781993000000002,
"LogP": 2.6349600000000013,
"Molecular Weight": 364.5110000000002,
"QED": 0.8283914115163344
} | C19H28N2O3S | ['[12*]S(=O)(=O)c1c(C)cc(C)cc1C', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[5*]N1CCCC([15*])C1', '[12*]S(=O)(=O)c1c(C)cc(C)cc1C', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']]] |
CCN(CC)C(=O)Nc1c(C(C)C)cccc1C(C)C | {
"ESOL (logS)": -8.150301800000005,
"LogP": 4.807100000000005,
"Molecular Weight": 276.42400000000004,
"QED": 0.8222413582056736
} | C17H28N2O | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1[16*]', '[8*]C(C)C', '[8*]C(C)C'] | [['[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*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1[16*]', ['5', '16']], ['[8*]C(C)C', '[16*]c1cccc([16*])c1[16*]', ['8', '16']], ['[8*]C(C)C', '[16*]c1ccc... |
CC(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(F)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1 | {
"ESOL (logS)": -12.786230000000003,
"LogP": 6.068800000000007,
"Molecular Weight": 548.5300000000001,
"QED": 0.4025068906211496
} | C29H36Cl2FN3O2 | ['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]CCC[4*]', '[5*]N1CCC([15*])CC1', '[8*]C[8*]', '[16*]c1ccc(F)cc1', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc(Cl)c(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[8... |
Nc1c(C(=O)NCCCCN2CCN(c3nsc4ccccc34)CC2)sc2ccccc12 | {
"ESOL (logS)": -10.101019600000004,
"LogP": 4.425400000000003,
"Molecular Weight": 465.6480000000002,
"QED": 0.3952205570494614
} | C24H27N5OS2 | ['[14*]c1sc2ccccc2c1N', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCCC[4*]', '[5*]N1CCN([5*])CC1', '[14*]c1nsc2ccccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1nsc2ccccc12', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1sc2ccccc2c1N', ['6', '14']]] |
CC(C)c1nnc2sc(-c3ccc4c(c3)OCO4)nn12 | {
"ESOL (logS)": -4.3497454,
"LogP": 2.7049000000000003,
"Molecular Weight": 288.332,
"QED": 0.7252539477649868
} | C13H12N4O2S | ['[8*]C(C)C', '[14*]c1nn2c([14*])nnc2s1', '[16*]c1ccc2c(c1)OCO2'] | [['[8*]C(C)C', '[14*]c1nn2c([14*])nnc2s1', ['8', '14']], ['[14*]c1nn2c([14*])nnc2s1', '[16*]c1ccc2c(c1)OCO2', ['14', '16']]] |
Cc1noc(CCC(=O)NC2(c3ccc(F)cc3F)CCCC2)n1 | {
"ESOL (logS)": -7.289142400000002,
"LogP": 3.174520000000002,
"Molecular Weight": 335.35400000000016,
"QED": 0.9111396260734703
} | C17H19F2N3O2 | ['[14*]c1nc(C)no1', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[15*]C1([15*])CCCC1', '[16*]c1ccc(F)cc1F'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[15*]C1([15*])CCCC1', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[14*]c1nc(C)no1', ['8', '14']], ['[15*]C1([15*])CCCC1', '[16*]c1ccc(F)cc1F', ['15', '16']]] |
Cc1sc2ncnc(NCCn3cccn3)c2c1C | {
"ESOL (logS)": -5.681409200000001,
"LogP": 2.616740000000001,
"Molecular Weight": 273.365,
"QED": 0.7936190058040108
} | C13H15N5S | ['[14*]c1ncnc2sc(C)c(C)c12', '[5*]N[5*]', '[4*]CC[8*]', '[9*]n1cccn1'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc2sc(C)c(C)c12', ['5', '14']], ['[4*]CC[8*]', '[9*]n1cccn1', ['8', '9']]] |
Cc1c(C(C)C)c(=O)on1C(=O)N1CCCCC1 | {
"ESOL (logS)": -3.3464323999999994,
"LogP": 2.32712,
"Molecular Weight": 252.3139999999999,
"QED": 0.7704116434669633
} | C13H20N2O3 | ['[1*]C(=O)n1oc(=O)c([16*])c1C', '[8*]C(C)C', '[5*]N1CCCCC1'] | [['[1*]C(=O)n1oc(=O)c([16*])c1C', '[5*]N1CCCCC1', ['1', '5']], ['[8*]C(C)C', '[1*]C(=O)n1oc(=O)c([16*])c1C', ['8', '16']]] |
CC(C)S(=O)(=O)c1nsc(C(=O)NC(C)(C)C)c1N | {
"ESOL (logS)": -4.330126,
"LogP": 1.4356999999999998,
"Molecular Weight": 305.42500000000007,
"QED": 0.8792973755725209
} | C11H19N3O3S2 | ['[14*]c1snc(S(=O)(=O)C(C)C)c1N', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1snc(S(=O)(=O)C(C)C)c1N', ['6', '14']]] |
CCCN1C(=O)/C(=N\OCC(=O)NCC(F)(F)F)c2ccccc21 | {
"ESOL (logS)": -7.239203,
"LogP": 1.8423999999999998,
"Molecular Weight": 343.305,
"QED": 0.8014837552760906
} | C15H16F3N3O3 | ['[3*]O/N=C1\\C(=O)N(CCC)c2ccccc21', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC(F)(F)F'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O/N=C1\\C(=O)N(CCC)c2ccccc21', '[1*]C(=O)C[4*]', ['3', '4']], ['[4*]CC(F)(F)F', '[5*]N[5*]', ['4', '5']]] |
OCCCCCCNc1nccc(NCCCNc2ccnc3cc(Cl)ccc23)n1 | {
"ESOL (logS)": -14.264448600000001,
"LogP": 4.556900000000002,
"Molecular Weight": 428.9680000000002,
"QED": 0.29631912414199185
} | C22H29ClN6O | ['[4*]CCCCCCO', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N[5*]', '[16*]c1ccnc2cc(Cl)ccc12'] | [['[4*]CCCCCCO', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccnc2cc(Cl)ccc12', ['5', '16']]] |
O=C(Nc1ccc2c(c1)COC2)c1cccc(-c2ccoc2)c1 | {
"ESOL (logS)": -6.353397600000001,
"LogP": 4.2291000000000025,
"Molecular Weight": 305.33299999999997,
"QED": 0.7875579647979637
} | C19H15NO3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)COC2', '[16*]c1cccc([16*])c1', '[16*]c1ccoc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)COC2', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[16*]c1cccc([16*])c1', '[16*]c1ccoc1', ['16', '16']]] |
CCN1/C(=C/c2cccc[n+]2C)Sc2ccccc21 | {
"ESOL (logS)": -5.026507600000001,
"LogP": 3.4417000000000026,
"Molecular Weight": 269.39300000000003,
"QED": 0.7710221165757736
} | C16H17N2S+ | ['[4*]CC', '[5*]N1/C(=C/c2cccc[n+]2C)Sc2ccccc21'] | [['[4*]CC', '[5*]N1/C(=C/c2cccc[n+]2C)Sc2ccccc21', ['4', '5']]] |
CNCCCCOc1ccc(NC(=S)NCCCn2cncc2C)cc1OC | {
"ESOL (logS)": -12.5023102,
"LogP": 2.9552200000000006,
"Molecular Weight": 405.56800000000015,
"QED": 0.3703335668128421
} | C20H31N5O2S | ['[5*]NC', '[4*]CCCC[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[5*]NC(=S)N[5*]', '[4*]CCC[8*]', '[9*]n1cncc1C', '[3*]OC'] | [['[3*]O[3*]', '[4*]CCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CCCC[4*]', '[5*]NC', ['4', '5']], ['[4*]CCC[8*]', '[5*]NC(=S)N[5*]', ['4', '5']], ['[5*]NC(=S)N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[4*]CC... |
COC(=O)CCNC(=O)Cn1ccc2cc(Br)ccc21 | {
"ESOL (logS)": -6.6253248000000005,
"LogP": 2.0831,
"Molecular Weight": 339.189,
"QED": 0.8488527811272089
} | C14H15BrN2O3 | ['[3*]OC', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1ccc2cc(Br)ccc21'] | [['[1*]C(=O)CC[4*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1ccc2cc(Br)ccc21', ['8', '9']]] |
CC1=C(C(=O)O)N2C(=O)C(NC(=O)c3nn(C)cc3[N+](=O)[O-])C2SC1 | {
"ESOL (logS)": -4.228778600000001,
"LogP": -0.2995999999999994,
"Molecular Weight": 367.34300000000013,
"QED": 0.4185989802903558
} | C13H13N5O6S | ['[15*]C1C(=O)N2C(C(=O)O)=C(C)CSC12', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nn(C)cc1[N+](=O)[O-]'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1C(=O)N2C(C(=O)O)=C(C)CSC12', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1nn(C)cc1[N+](=O)[O-]', ['6', '14']]] |
Cc1ccc(C(=O)NCc2cccc3cccnc23)c(=O)[nH]1 | {
"ESOL (logS)": -4.9103788,
"LogP": 2.16152,
"Molecular Weight": 293.3260000000001,
"QED": 0.7767833837505087
} | C17H15N3O2 | ['[16*]c1ccc(C)[nH]c1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc2cccnc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)[nH]c1=O', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc2cccnc12', ['8', '16']]] |
COc1cc(OC)c(-c2cn3ccc(O)cc3n2)cc1Cl | {
"ESOL (logS)": -5.681169600000001,
"LogP": 3.3775000000000013,
"Molecular Weight": 304.73300000000006,
"QED": 0.8057230505408047
} | C15H13ClN2O3 | ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', '[3*]OC', '[14*]c1cn2ccc(O)cc2n1'] | [['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['3', '16']], ['[14*]c1cn2ccc(O)cc2n1', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['14', '16']]] |
CCCCCCCCCCCCCC(=O)OCC(C)(C)CC1=C(O)C(=O)c2ccccc2C1=O | {
"ESOL (logS)": -18.951159000000008,
"LogP": 7.538300000000008,
"Molecular Weight": 470.6500000000002,
"QED": 0.1993120087390511
} | C29H42O5 | ['[1*]C(=O)CCCCCCCCCCCCC', '[3*]O[3*]', '[4*]CC(C)(C)CC1=C(O)C(=O)c2ccccc2C1=O'] | [['[1*]C(=O)CCCCCCCCCCCCC', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC(C)(C)CC1=C(O)C(=O)c2ccccc2C1=O', ['3', '4']]] |
CCCn1nnc2cc(-c3noc(-c4sc(C)nc4C)n3)ccc21 | {
"ESOL (logS)": -6.670487600000001,
"LogP": 3.6316400000000026,
"Molecular Weight": 340.41200000000003,
"QED": 0.563979694698567
} | C16H16N6OS | ['[8*]CCC', '[9*]n1nnc2cc([16*])ccc21', '[14*]c1noc([14*])n1', '[14*]c1sc(C)nc1C'] | [['[8*]CCC', '[9*]n1nnc2cc([16*])ccc21', ['8', '9']], ['[14*]c1noc([14*])n1', '[14*]c1sc(C)nc1C', ['14', '14']], ['[14*]c1noc([14*])n1', '[9*]n1nnc2cc([16*])ccc21', ['14', '16']]] |
COc1nn(C)c2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1C(=O)N(C)C2 | {
"ESOL (logS)": -4.453597400000001,
"LogP": 2.9376000000000015,
"Molecular Weight": 411.4370000000002,
"QED": 0.6615522551405149
} | C21H22FN5O3 | ['[3*]OC', '[14*]c1nn(C)c2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1C(=O)N(C)C2'] | [['[3*]OC', '[14*]c1nn(C)c2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1C(=O)N(C)C2', ['3', '14']]] |
CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CCCSC[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@H](C)CC)NC1=O | {
"ESOL (logS)": -10.661142000000005,
"LogP": 2.135200000000004,
"Molecular Weight": 711.9300000000002,
"QED": 0.24133917372789093
} | C36H53N7O6S | ['[8*][C@@H](C)CC', '[13*][C@@H]1NC(=O)[C@H]([13*])NC(=O)[C@@H]([13*])NC(=O)CCCSC[C@@H]2CCCN2C(=O)[C@H]([13*])NC1=O', '[8*]C[8*]', '[16*]c1c[nH]c2ccccc12', '[8*]CC(N)=O', '[8*][C@H](C)CC'] | [['[8*][C@@H](C)CC', '[13*][C@@H]1NC(=O)[C@H]([13*])NC(=O)[C@@H]([13*])NC(=O)CCCSC[C@@H]2CCCN2C(=O)[C@H]([13*])NC1=O', ['8', '13']], ['[8*]C[8*]', '[13*][C@@H]1NC(=O)[C@H]([13*])NC(=O)[C@@H]([13*])NC(=O)CCCSC[C@@H]2CCCN2C(=O)[C@H]([13*])NC1=O', ['8', '13']], ['[8*]CC(N)=O', '[13*][C@@H]1NC(=O)[C@H]([13*])NC(=O)[C@@H]([... |
CCOC(=O)C1Cc2c(oc(=O)c3cc(O)c(O)c(O)c23)C1=O | {
"ESOL (logS)": -3.1011455999999997,
"LogP": 0.8278999999999996,
"Molecular Weight": 320.25300000000004,
"QED": 0.42054687426729104
} | C15H12O8 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[15*]C1Cc2c(oc(=O)c3cc(O)c(O)c(O)c23)C1=O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[15*]C1Cc2c(oc(=O)c3cc(O)c(O)c(O)c23)C1=O', ['6', '15']]] |
Cc1nc(C2(NS(=O)(=O)c3cccc(F)c3)CCCCC2)no1 | {
"ESOL (logS)": -6.180893000000002,
"LogP": 2.6550200000000013,
"Molecular Weight": 339.39200000000017,
"QED": 0.9254354956750277
} | C15H18FN3O3S | ['[14*]c1noc(C)n1', '[15*]C1([15*])CCCCC1', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc(F)c1'] | [['[15*]C1([15*])CCCCC1', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc(F)c1', ['5', '12']], ['[14*]c1noc(C)n1', '[15*]C1([15*])CCCCC1', ['14', '15']]] |
CC[N+](C)(CC)CCOc1ccc(C(=O)N2C/C(=C\c3ccccc3)C(=O)/C(=C/c3ccccc3)C2)cc1 | {
"ESOL (logS)": -13.080611000000005,
"LogP": 5.743900000000006,
"Molecular Weight": 509.6700000000002,
"QED": 0.27284609382113717
} | C33H37N2O3+ | ['[4*]CC', '[5*][N+]([5*])([5*])C', '[4*]CC', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N1CC(=[7*])C(=O)C(=[7*])C1', '[7*]=Cc1ccccc1', '[7*]=Cc1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CC(=[7*])C(=O)C(=[7*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC', '[5*][N+]([5*])([5*])C', ['4', '5']], ['[4*]CC', '[5*][N+]([5*])([5*])C', ['4', '5']], ['[4*]CC[4*]', '[5*][N+]([5*])([5*])C', ['4', '5']], ['[1*]C([6... |
CCOc1ccccc1N1CCN(Cc2ccsc2)CC1 | {
"ESOL (logS)": -7.336616600000001,
"LogP": 3.469000000000002,
"Molecular Weight": 302.44300000000004,
"QED": 0.8409188173948569
} | C17H22N2OS | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccsc1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccsc1', ['8', '16']]] |
O=C([O-])Cn1nc(C2CC2)c2c(C(F)F)cc(-c3ccc(Cl)cc3)nc21 | {
"ESOL (logS)": -7.6354320000000016,
"LogP": 3.316600000000002,
"Molecular Weight": 376.77,
"QED": 0.6845421995036193
} | C18H13ClF2N3O2- | ['[8*]CC(=O)[O-]', '[9*]n1nc([14*])c2c([16*])cc([14*])nc21', '[15*]C1CC1', '[8*]C(F)F', '[16*]c1ccc(Cl)cc1'] | [['[8*]CC(=O)[O-]', '[9*]n1nc([14*])c2c([16*])cc([14*])nc21', ['8', '9']], ['[8*]C(F)F', '[9*]n1nc([14*])c2c([16*])cc([14*])nc21', ['8', '16']], ['[9*]n1nc([14*])c2c([16*])cc([14*])nc21', '[15*]C1CC1', ['14', '15']], ['[9*]n1nc([14*])c2c([16*])cc([14*])nc21', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
CCNC(=O)COc1cccc(NC(=O)NCC2(C)CCCC2)c1 | {
"ESOL (logS)": -8.520357400000002,
"LogP": 2.9033000000000015,
"Molecular Weight": 333.4320000000002,
"QED": 0.717644675308777
} | C18H27N3O3 | ['[4*]CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1(C)CCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]'... |
Cc1ccc2nc(N3CCOCC3)c(-c3noc(-c4ccc(Cl)cc4)n3)cc2c1 | {
"ESOL (logS)": -7.179251200000002,
"LogP": 4.750220000000004,
"Molecular Weight": 406.87300000000005,
"QED": 0.4888557193683733
} | C22H19ClN4O2 | ['[14*]c1nc2ccc(C)cc2cc1[16*]', '[5*]N1CCOCC1', '[14*]c1noc([14*])n1', '[16*]c1ccc(Cl)cc1'] | [['[5*]N1CCOCC1', '[14*]c1nc2ccc(C)cc2cc1[16*]', ['5', '14']], ['[14*]c1noc([14*])n1', '[14*]c1nc2ccc(C)cc2cc1[16*]', ['14', '16']], ['[14*]c1noc([14*])n1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
CC(C)(C)c1cc(CNc2ccc3cc[nH]c3n2)[nH]n1 | {
"ESOL (logS)": -5.3472104,
"LogP": 3.1955999999999998,
"Molecular Weight": 269.35200000000003,
"QED": 0.6835864187651107
} | C15H19N5 | ['[8*]C(C)(C)C', '[14*]c1cc([14*])[nH]n1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1ccc2cc[nH]c2n1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc2cc[nH]c2n1', ['5', '14']], ['[8*]C(C)(C)C', '[14*]c1cc([14*])[nH]n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1cc([14*])[nH]n1', ['8', '14']]] |
COCc1nc2nccc(-c3ccc(F)cc3)n2n1 | {
"ESOL (logS)": -4.639571199999999,
"LogP": 2.0767999999999995,
"Molecular Weight": 258.256,
"QED": 0.7213699702871588
} | C13H11FN4O | ['[3*]OC', '[4*]C[8*]', '[14*]c1nc2nccc([14*])n2n1', '[16*]c1ccc(F)cc1'] | [['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[14*]c1nc2nccc([14*])n2n1', ['8', '14']], ['[14*]c1nc2nccc([14*])n2n1', '[16*]c1ccc(F)cc1', ['14', '16']]] |
COc1ccc(C(C)(O)c2nc(-c3cccc(F)c3)cs2)cc1 | {
"ESOL (logS)": -7.166823200000001,
"LogP": 4.213600000000002,
"Molecular Weight": 329.396,
"QED": 0.7793537086254206
} | C18H16FNO2S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[8*]C([8*])(C)O', '[14*]c1csc([14*])n1', '[16*]c1cccc(F)c1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]C([8*])(C)O', '[14*]c1csc([14*])n1', ['8', '14']], ['[8*]C([8*])(C)O', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1csc([14*])n1', '[16*]c1cccc(F)c1', ['14', '16']]] |
CCN(CC)c1ccc(NC(=O)c2cccs2)cc1 | {
"ESOL (logS)": -7.400569800000001,
"LogP": 3.8466000000000022,
"Molecular Weight": 274.389,
"QED": 0.8979368498573365
} | C15H18N2OS | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']]] |
CNC(=O)c1ccccc1C#CCNC(=O)Nc1ccc(C)c(C)c1 | {
"ESOL (logS)": -5.596354600000001,
"LogP": 2.836240000000001,
"Molecular Weight": 335.40700000000004,
"QED": 0.7550053009211466
} | C20H21N3O2 | ['[5*]NC', '[1*]C([6*])=O', '[4*]CC#Cc1ccccc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(C)c(C)c1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC#Cc1ccccc1[16*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[4*]CC#Cc1ccccc1[16*]', ['6', '16']]] |
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