smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
O=C(C[C@H]1CCOc2ccccc21)OC[C@H]1CC(=O)N(C2CC2)C1 | {
"ESOL (logS)": -6.891302200000002,
"LogP": 2.496900000000001,
"Molecular Weight": 329.39600000000013,
"QED": 0.7789912904313675
} | C19H23NO4 | ['[1*]C(=O)C[C@H]1CCOc2ccccc21', '[3*]O[3*]', '[4*]C[8*]', '[10*]N1C[C@@H]([15*])CC1=O', '[15*]C1CC1'] | [['[1*]C(=O)C[C@H]1CCOc2ccccc21', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[10*]N1C[C@@H]([15*])CC1=O', ['8', '15']], ['[10*]N1C[C@@H]([15*])CC1=O', '[15*]C1CC1', ['10', '15']]] |
CN(C)C(=O)CNC(=O)c1c[nH]c2cc(F)ccc12 | {
"ESOL (logS)": -4.1370363999999995,
"LogP": 1.125,
"Molecular Weight": 263.272,
"QED": 0.8713270286246877
} | C13H14FN3O2 | ['[5*]N(C)C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c[nH]c2cc(F)ccc12'] | [['[1*]C(=O)C[4*]', '[5*]N(C)C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c[nH]c2cc(F)ccc12', ['6', '16']]] |
COc1ccc2c(C)c(-c3ccncc3)cnc2c1 | {
"ESOL (logS)": -4.9505728000000015,
"LogP": 3.6138200000000023,
"Molecular Weight": 250.30100000000002,
"QED": 0.6964936406930278
} | C16H14N2O | ['[3*]OC', '[16*]c1ccc2c(C)c([16*])cnc2c1', '[16*]c1ccncc1'] | [['[3*]OC', '[16*]c1ccc2c(C)c([16*])cnc2c1', ['3', '16']], ['[16*]c1ccc2c(C)c([16*])cnc2c1', '[16*]c1ccncc1', ['16', '16']]] |
CNS(=O)(=O)c1cc(NC(=O)c2cccc(COC)c2)ccc1C | {
"ESOL (logS)": -7.4943754,
"LogP": 2.30182,
"Molecular Weight": 348.4240000000001,
"QED": 0.8388370707414329
} | C17H20N2O4S | ['[5*]NC', '[12*]S(=O)(=O)c1cc([16*])ccc1C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[5*]NC', '[12*]S(=O)(=O)c1cc([16*])ccc1C', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc([16*])ccc1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
NS(=O)(=O)c1ccc(NC(=O)CNCC(=O)O)c(F)c1 | {
"ESOL (logS)": -5.002833399999999,
"LogP": -0.9141999999999995,
"Molecular Weight": 305.287,
"QED": 0.5362031617471325
} | C10H12FN3O5S | ['[16*]c1ccc(S(N)(=O)=O)cc1F', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC(=O)O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC(=O)O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(S(N)(=O)=O)cc1F', ['5', '16']]] |
Nc1cc(Br)cc2c1CCN(CCO)C2 | {
"ESOL (logS)": -3.5416505999999996,
"LogP": 1.3816999999999997,
"Molecular Weight": 271.158,
"QED": 0.7989271723288348
} | C11H15BrN2O | ['[5*]N1CCc2c(N)cc(Br)cc2C1', '[4*]CCO'] | [['[4*]CCO', '[5*]N1CCc2c(N)cc(Br)cc2C1', ['4', '5']]] |
CCn1c(C2CCN(Cc3cc(C)n(NC(C)=O)c3C)CC2)n[nH]c1=O | {
"ESOL (logS)": -6.178785600000001,
"LogP": 1.4792399999999997,
"Molecular Weight": 360.46200000000016,
"QED": 0.8453434272256868
} | C18H28N6O2 | ['[8*]CC', '[9*]n1c([14*])n[nH]c1=O', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[16*]c1cc(C)n(NC(C)=O)c1C'] | [['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[8*]CC', '[9*]n1c([14*])n[nH]c1=O', ['8', '9']], ['[4*]C[8*]', '[16*]c1cc(C)n(NC(C)=O)c1C', ['8', '16']], ['[9*]n1c([14*])n[nH]c1=O', '[5*]N1CCC([15*])CC1', ['14', '15']]] |
CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(C)=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O... | {
"ESOL (logS)": -59.54183340000006,
"LogP": -5.986859999999896,
"Molecular Weight": 2380.8959999999997,
"QED": 0.01665274737419473
} | C111H178N30O26S | ['[11*]SC', '[1*]C(=O)[C@@H]([4*])CC[4*]', '[5*]N[5*]', '[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*])[C@@H](C)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', '[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([... | [['[1*]C([6*])=O', '[5*]N[5*]', ['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*])[C@@H](C)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N1CCC[C@H]1[13*]', ['... |
CC1OCCN(C(=O)NC2CCCN(Cc3ccccc3)C2=O)C1C | {
"ESOL (logS)": -5.1954785999999995,
"LogP": 1.996399999999999,
"Molecular Weight": 345.44300000000004,
"QED": 0.9113391544607802
} | C19H27N3O3 | ['[5*]N1CCOC(C)C1C', '[1*]C([1*])=O', '[5*]N[5*]', '[10*]N1CCCC([15*])C1=O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N1CCOC(C)C1C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[10*]N1CCCC([15*])C1=O', ['5', '15']], ['[8*]C[8*]', '[10*]N1CCCC([15*])C1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1ccc(N(CCC#N)C(=O)c2ccc(C#N)cc2)cc1C | {
"ESOL (logS)": -6.836291000000001,
"LogP": 3.7356000000000025,
"Molecular Weight": 303.36500000000007,
"QED": 0.8637481063772167
} | C19H17N3O | ['[16*]c1ccc(C)c(C)c1', '[5*]N([5*])[5*]', '[4*]CCC#N', '[1*]C([6*])=O', '[16*]c1ccc(C#N)cc1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCC#N', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc(C)c(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C#N)cc1', ['6', '16']]] |
CCN(CC)S(=O)(=O)NCc1c(C)nn(-c2ccccc2)c1C | {
"ESOL (logS)": -8.140222399999999,
"LogP": 2.1653399999999996,
"Molecular Weight": 336.46100000000007,
"QED": 0.8424228059837326
} | C16H24N4O2S | ['[4*]CC', '[5*]NS(=O)(=O)N([5*])[5*]', '[4*]CC', '[4*]C[8*]', '[9*]n1nc(C)c([16*])c1C', '[16*]c1ccccc1'] | [['[4*]CC', '[5*]NS(=O)(=O)N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]NS(=O)(=O)N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]NS(=O)(=O)N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[9*]n1nc(C)c([16*])c1C', ['8', '16']], ['[9*]n1nc(C)c([16*])c1C', '[16*]c1ccccc1', ['9', '16']]] |
Cc1c(-c2ccnn2C)nnc(N2CCC(NC(=O)c3ccc(F)cc3C(F)(F)F)CC2)c1C | {
"ESOL (logS)": -7.844066800000003,
"LogP": 4.050640000000003,
"Molecular Weight": 476.4780000000002,
"QED": 0.5753713727242988
} | C23H24F4N6O | ['[14*]c1nnc([14*])c(C)c1C', '[14*]c1ccnn1C', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1[16*]', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCC([15*])CC1', '[14*]c1nnc([14*])c(C)c1C', ['5', '14']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1[16*]', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc(F)cc1[16*]', ['8', '16']], ['[14*]c1nnc([14*])c(C)c1C', '[14*]c1ccnn1C',... |
N#Cc1ccc(C(=O)N2CCCC2c2cccnc2)cc1 | {
"ESOL (logS)": -4.687692800000001,
"LogP": 2.9305800000000017,
"Molecular Weight": 277.327,
"QED": 0.8476613881847685
} | C17H15N3O | ['[16*]c1ccc(C#N)cc1', '[1*]C([6*])=O', '[5*]N1CCCC1[13*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C#N)cc1', ['6', '16']], ['[5*]N1CCCC1[13*]', '[16*]c1cccnc1', ['13', '16']]] |
NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2OCCCCc2cn(CCCCO[C@@H]3[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](N)[C@H]4O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)C[C@H]3N)nn2)[C@H](N)C[C@@H]1O | {
"ESOL (logS)": -14.877280200000007,
"LogP": -10.134799999999986,
"Molecular Weight": 1112.2910000000002,
"QED": 0.04274937547119032
} | C46H89N13O18 | ['[8*]CN', '[13*][C@H]1O[C@H]([13*])[C@@H](O)C[C@H]1N', '[3*]O[3*]', '[15*][C@@H]1[C@@H]([15*])[C@H](N)C[C@H](N)[C@H]1[15*]', '[3*]O[3*]', '[13*][C@H]1O[C@H]([13*])[C@@H](O)[C@H](N)[C@H]1O', '[8*]CO', '[3*]O[3*]', '[4*]CCCC[8*]', '[9*]n1cc([14*])nn1', '[4*]CCCC[8*]', '[3*]O[3*]', '[15*][C@@H]1[C@@H]([15*])[C@H](N)C[C@H... | [['[3*]O[3*]', '[4*]CCCC[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCCC[8*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@H]1O[C@H]([13*])[C@@H](O)C[C@H]1N', ['3', '13']], ['[3*]O[3*]', '[13*][C@H]1O[C@H]([13*])[C@@H](O)[C@H](N)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[13*][C@H]1O[C@H]([13*])[C@@H](O)[C@H](N)[C@H]1O', ['3', '13']], ... |
N#CC1(NC(=O)CNC(=O)Cc2nc3ccc(-c4ccccc4)cc3s2)CC1 | {
"ESOL (logS)": -7.999361,
"LogP": 2.794380000000001,
"Molecular Weight": 390.46800000000013,
"QED": 0.6765696008822268
} | C21H18N4O2S | ['[15*]C1(C#N)CC1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1nc2ccc([16*])cc2s1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[15*]C1(C#N)CC1', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[14*]c1nc2ccc([16*])cc2s1', ['8', '14']], ['[14*]c1nc2ccc([16*])cc2s1', '[16*]c1ccccc1', ['16', '16']]] |
COc1cc(NC(=O)NCc2ccncc2)ccc1Br | {
"ESOL (logS)": -6.554243800000001,
"LogP": 3.174400000000001,
"Molecular Weight": 336.189,
"QED": 0.9014194557799613
} | C14H14BrN3O2 | ['[3*]OC', '[16*]c1ccc(Br)c([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccncc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(Br)c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Br)c([16*])c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']]] |
O=C(NCc1ccccn1)c1cccc(Br)c1 | {
"ESOL (logS)": -5.414800600000001,
"LogP": 2.7741000000000016,
"Molecular Weight": 291.14799999999997,
"QED": 0.9444708320305271
} | C13H11BrN2O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccccn1', '[16*]c1cccc(Br)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(Br)c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
CN(Cc1nccn1Cc1ccccc1)C(=O)[C@@H]1C[C@@H]1c1cccc(F)c1 | {
"ESOL (logS)": -8.7498412,
"LogP": 3.832600000000003,
"Molecular Weight": 363.43600000000004,
"QED": 0.6674939727257323
} | C22H22FN3O | ['[5*]N([5*])C', '[4*]C[8*]', '[9*]n1ccnc1[14*]', '[8*]C[8*]', '[16*]c1ccccc1', '[1*]C([6*])=O', '[15*][C@@H]1C[C@@H]1[15*]', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[15*][C@@H]1C[C@@H]1[15*]', ['6', '15']], ['[8*]C[8*]', '[9*]n1ccnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1ccnc1[14*]', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[15*][C@@H]1C[C@@H]1[15*]'... |
O=C(OCCn1cncn1)c1cccc(-c2ccoc2)c1 | {
"ESOL (logS)": -6.409292400000001,
"LogP": 2.3951000000000002,
"Molecular Weight": 283.28700000000003,
"QED": 0.6723373052305515
} | C15H13N3O3 | ['[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC[8*]', '[9*]n1cncn1', '[16*]c1cccc([16*])c1', '[16*]c1ccoc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]CC[8*]', '[9*]n1cncn1', ['8', '9']], ['[16*]c1cccc([16*])c1', '[16*]c1ccoc1', ['16', '16']]] |
CCc1nnc(NC(=O)c2ccc3nc(CC)c(CC)nc3c2)s1 | {
"ESOL (logS)": -7.3500320000000015,
"LogP": 3.4208000000000025,
"Molecular Weight": 341.44,
"QED": 0.7688588297609419
} | C17H19N5OS | ['[8*]CC', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nc2ccc([16*])cc2nc1[14*]', '[8*]CC', '[8*]CC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1nc2ccc([16*])cc2nc1[14*]', ['6', '16']], ['[8*]CC', '[14*]c1nnc([14*])s1', ['8', '14']], ['[8*]CC', '[14*]c1nc2ccc([16*])cc2nc1[14*]', ['8', '14']], ['[8*]CC', '[14*]c1nc2ccc([16*])cc2nc1[14*]', ['8... |
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(... | {
"ESOL (logS)": -129.09090379999978,
"LogP": -14.442300000000321,
"Molecular Weight": 4614.443999999997,
"QED": 0.016356877359037843
} | C207H347N55O61S | ['[4*][C@H](C(=O)O)[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCN=C(N)N', '[5*]N[5*]', '... | [['[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(=O)O', '[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*])CC(C)C', '[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... |
CC(c1ccc(S(C)(=O)=O)cc1)N(C)C(=O)c1cnccn1 | {
"ESOL (logS)": -5.5295722,
"LogP": 1.7133,
"Molecular Weight": 319.38599999999997,
"QED": 0.8568531069486572
} | C15H17N3O3S | ['[4*]C([8*])C', '[16*]c1ccc(S(C)(=O)=O)cc1', '[5*]N([5*])C', '[1*]C([6*])=O', '[14*]c1cnccn1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C([8*])C', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cnccn1', ['6', '14']], ['[4*]C([8*])C', '[16*]c1ccc(S(C)(=O)=O)cc1', ['8', '16']]] |
CCOc1ccc(OCC(=O)N2CC(C)OCC2C)cc1 | {
"ESOL (logS)": -6.4177876000000005,
"LogP": 2.0999,
"Molecular Weight": 293.363,
"QED": 0.8339293111732262
} | C16H23NO4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CC(C)OCC1C'] | [['[1*]C(=O)C[4*]', '[5*]N1CC(C)OCC1C', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']]] |
CCCC(=O)Nc1cccc(NC(=O)Cc2csc(C)n2)c1 | {
"ESOL (logS)": -7.975898400000001,
"LogP": 3.3713200000000016,
"Molecular Weight": 317.41400000000004,
"QED": 0.8578063699747369
} | C16H19N3O2S | ['[1*]C(=O)CCC', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1csc(C)n1'] | [['[1*]C(=O)CCC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[14*]c1csc(C)n1', ['8', '14']]] |
CC(C)N(Cc1c[nH]cn1)c1cccc(F)c1 | {
"ESOL (logS)": -5.915592,
"LogP": 2.963800000000001,
"Molecular Weight": 233.29,
"QED": 0.8800128245190899
} | C13H16FN3 | ['[4*]C(C)C', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1c[nH]cn1', '[16*]c1cccc(F)c1'] | [['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1cccc(F)c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1c[nH]cn1', ['8', '14']]] |
CCOc1cc(C)c(C(O)C(=O)OC)cc1Cl | {
"ESOL (logS)": -5.4936638,
"LogP": 2.25352,
"Molecular Weight": 258.70099999999996,
"QED": 0.8419549598487798
} | C12H15ClO4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1cc(Cl)c([16*])cc1C', '[1*]C(=O)C([8*])O', '[3*]OC'] | [['[1*]C(=O)C([8*])O', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(Cl)c([16*])cc1C', ['3', '16']], ['[1*]C(=O)C([8*])O', '[16*]c1cc(Cl)c([16*])cc1C', ['8', '16']]] |
COc1ccc(OC(C)C(=O)OCC2CCCO2)cc1 | {
"ESOL (logS)": -7.064344999999999,
"LogP": 2.1847000000000003,
"Molecular Weight": 280.31999999999994,
"QED": 0.7475815191089641
} | C15H20O5 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C([4*])C', '[3*]O[3*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C(=O)C([4*])C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']]] |
CC(C)(C)c1cc([C@@H]([NH3+])CO)c(O)c([N+](=O)[O-])c1 | {
"ESOL (logS)": -3.7309387999999997,
"LogP": 0.8732000000000002,
"Molecular Weight": 255.29399999999998,
"QED": 0.549302009110247
} | C12H19N2O4+ | ['[8*]C(C)(C)C', '[16*]c1cc([16*])c(O)c([N+](=O)[O-])c1', '[8*][C@@H]([NH3+])CO'] | [['[8*]C(C)(C)C', '[16*]c1cc([16*])c(O)c([N+](=O)[O-])c1', ['8', '16']], ['[8*][C@@H]([NH3+])CO', '[16*]c1cc([16*])c(O)c([N+](=O)[O-])c1', ['8', '16']]] |
CC(C)COC1CCN(C(=O)c2cccc3[nH]cnc23)CC1 | {
"ESOL (logS)": -6.193881000000001,
"LogP": 2.8401000000000005,
"Molecular Weight": 301.3900000000001,
"QED": 0.9444092256768022
} | C17H23N3O2 | ['[4*]CC(C)C', '[3*]O[3*]', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[16*]c1cccc2[nH]cnc12'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC(C)C', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[1*]C([6*])=O', '[16*]c1cccc2[nH]cnc12', ['6', '16']]] |
Nc1ccn([C@@H]2O[C@H](COC(=O)CCCc3ccc(N(CCCl)CCCl)cc3)[C@@H](O)[C@@H]2O)c(=O)n1 | {
"ESOL (logS)": -11.960134199999999,
"LogP": 1.2947999999999997,
"Molecular Weight": 529.421,
"QED": 0.27416891756121353
} | C23H30Cl2N4O6 | ['[9*]n1ccc(N)nc1=O', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@@H]1O', '[4*]C[8*]', '[3*]O[3*]', '[1*]C(=O)CCC[8*]', '[16*]c1ccc([16*])cc1', '[5*]N([5*])[5*]', '[4*]CCCl', '[4*]CCCl'] | [['[1*]C(=O)CCC[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]CCCl', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCl', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@@H]1O', ['8', '13']], ['[1*]C(=O... |
CC(C)[C@H](CO)NCc1nc(-c2ccc(F)c(F)c2F)ccc1F | {
"ESOL (logS)": -8.221728200000001,
"LogP": 3.411500000000002,
"Molecular Weight": 342.336,
"QED": 0.6246204259114961
} | C17H18F4N2O | ['[4*][C@@H](CO)C(C)C', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccc(F)c([14*])n1', '[16*]c1ccc(F)c(F)c1F'] | [['[4*][C@@H](CO)C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccc(F)c([14*])n1', ['8', '14']], ['[14*]c1ccc(F)c([14*])n1', '[16*]c1ccc(F)c(F)c1F', ['14', '16']]] |
Cc1cncc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cnc2N2CC[C@@H](O)C2)c1 | {
"ESOL (logS)": -8.483897600000002,
"LogP": 4.1739200000000025,
"Molecular Weight": 458.44000000000017,
"QED": 0.5968045760721359
} | C23H21F3N4O3 | ['[16*]c1cncc(C)c1', '[14*]c1ncc([16*])cc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]OC(F)(F)F', '[5*]N1CC[C@@H](O)C1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CC[C@@H](O)C1', '[14*]c1ncc([16*])cc1[16*]', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])cc1[16*]', ['6', '16']], ['[16*]c1cncc(C)c1', '[14*]c1ncc([16*])... |
COc1cc(/C=C/C(=O)OCC(=O)NCCc2ccccc2)ccc1OC(F)F | {
"ESOL (logS)": -11.3809584,
"LogP": 3.2119000000000018,
"Molecular Weight": 405.397,
"QED": 0.48543610245974117
} | C21H21F2NO5 | ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', '[1*]C(=O)C=[7*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1', '[3*]OC(F)F'] | [['[1*]C(=O)C=[7*]', '[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']], ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC(F)F', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[7*]=Cc1ccc([16*])c([1... |
Fc1ccc(NCc2cc(F)c(F)cc2F)nc1 | {
"ESOL (logS)": -5.4980154,
"LogP": 3.2501000000000015,
"Molecular Weight": 256.20199999999994,
"QED": 0.6731747969520058
} | C12H8F4N2 | ['[14*]c1ccc(F)cn1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cc(F)c(F)cc1F'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc(F)cn1', ['5', '14']], ['[4*]C[8*]', '[16*]c1cc(F)c(F)cc1F', ['8', '16']]] |
Cc1nnc(C2CCC3C(CCN3Cc3ccc(C)s3)O2)o1 | {
"ESOL (logS)": -5.687266200000002,
"LogP": 3.2425400000000018,
"Molecular Weight": 319.43,
"QED": 0.8690575053975222
} | C16H21N3O2S | ['[14*]c1nnc(C)o1', '[5*]N1CCC2OC([13*])CCC21', '[4*]C[8*]', '[14*]c1ccc(C)s1'] | [['[4*]C[8*]', '[5*]N1CCC2OC([13*])CCC21', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccc(C)s1', ['8', '14']], ['[5*]N1CCC2OC([13*])CCC21', '[14*]c1nnc(C)o1', ['13', '14']]] |
Cc1cc(-n2c(=O)[nH]c3ccsc3c2=O)ccc1F | {
"ESOL (logS)": -3.341463,
"LogP": 2.18802,
"Molecular Weight": 276.29200000000003,
"QED": 0.7403956996295726
} | C13H9FN2O2S | ['[16*]c1ccc(F)c(C)c1', '[9*]n1c(=O)[nH]c2ccsc2c1=O'] | [['[9*]n1c(=O)[nH]c2ccsc2c1=O', '[16*]c1ccc(F)c(C)c1', ['9', '16']]] |
CN1CC(c2cc(OCc3ccc(F)cc3)ncn2)=C(O)C1=O | {
"ESOL (logS)": -5.578438800000001,
"LogP": 1.9358,
"Molecular Weight": 315.3040000000001,
"QED": 0.9329030060823829
} | C16H14FN3O3 | ['[14*]c1cc(C2=C(O)C(=O)N(C)C2)ncn1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc(C2=C(O)C(=O)N(C)C2)ncn1', ['3', '14']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CC(C)(C)NC(=O)Cc1cc(-c2cc3ccccc3o2)on1 | {
"ESOL (logS)": -5.813070400000001,
"LogP": 3.5450000000000017,
"Molecular Weight": 298.34200000000004,
"QED": 0.8026330386666612
} | C17H18N2O3 | ['[4*]C(C)(C)C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1cc([14*])on1', '[14*]c1cc2ccccc2o1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[14*]c1cc([14*])on1', ['8', '14']], ['[14*]c1cc([14*])on1', '[14*]c1cc2ccccc2o1', ['14', '14']]] |
Cn1c(CN2C(=O)CSc3ccc(C(F)(F)F)cc32)nnc1SCc1ccc(Cl)cc1 | {
"ESOL (logS)": -9.564382200000004,
"LogP": 5.418500000000004,
"Molecular Weight": 484.95600000000013,
"QED": 0.4526011656199165
} | C20H16ClF3N4OS2 | ['[14*]c1nnc([14*])n1C', '[8*]CN1C(=O)CSc2ccc([16*])cc21', '[8*]C(F)(F)F', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[8*]CN1C(=O)CSc2ccc([16*])cc21', '[14*]c1nnc([14*])n1C', ['8', '14']], ['[8*]C(F)(F)F', '[8*]CN1C(=O)CSc2ccc([16*])cc21', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1C', ['11', '14']]] |
COCCC(=O)OC(c1ccc(F)c(C)c1)C1CC1 | {
"ESOL (logS)": -7.7270340000000015,
"LogP": 3.164920000000002,
"Molecular Weight": 266.312,
"QED": 0.7418561043535015
} | C15H19FO3 | ['[3*]OC', '[1*]C(=O)CC[4*]', '[3*]O[3*]', '[4*]C([8*])[8*]', '[16*]c1ccc(F)c(C)c1', '[15*]C1CC1'] | [['[1*]C(=O)CC[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[1*]C(=O)CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C([8*])[8*]', ['3', '4']], ['[4*]C([8*])[8*]', '[15*]C1CC1', ['8', '15']], ['[4*]C([8*])[8*]', '[16*]c1ccc(F)c(C)c1', ['8', '16']]] |
O=C(C1Cc2ccccc2CN1S(=O)(=O)c1ccccc1[N+](=O)[O-])N1CCOCC1 | {
"ESOL (logS)": -6.067710000000002,
"LogP": 1.5692000000000002,
"Molecular Weight": 431.47000000000025,
"QED": 0.5368455074733436
} | C20H21N3O6S | ['[1*]C([6*])=O', '[5*]N1Cc2ccccc2CC1[13*]', '[12*]S(=O)(=O)c1ccccc1[N+](=O)[O-]', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[5*]N1Cc2ccccc2CC1[13*]', '[12*]S(=O)(=O)c1ccccc1[N+](=O)[O-]', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1Cc2ccccc2CC1[13*]', ['6', '13']]] |
Cc1cc(C)c2nc(NC(=O)c3cnccn3)sc2c1 | {
"ESOL (logS)": -4.548860000000001,
"LogP": 2.955440000000001,
"Molecular Weight": 284.34400000000005,
"QED": 0.7852641554243245
} | C14H12N4OS | ['[14*]c1nc2c(C)cc(C)cc2s1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2c(C)cc(C)cc2s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cnccn1', ['6', '14']]] |
COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@](C)(CC(C)C)NC(=O)[C@H](CCS)NC=O | {
"ESOL (logS)": -12.3825638,
"LogP": 1.2424000000000004,
"Molecular Weight": 451.58900000000017,
"QED": 0.20475400617838316
} | C22H33N3O5S | ['[3*]OC', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@]([4*])(C)CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCS', '[5*]NC=O'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)[C@]([4*])(C)CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCS', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@]([4*])(C)CC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])CCS', '[5*]N... |
CCCCn1nnnc1NCc1ccc(OC)c(OC)c1 | {
"ESOL (logS)": -8.362976,
"LogP": 2.1025,
"Molecular Weight": 291.355,
"QED": 0.8025928994210305
} | C14H21N5O2 | ['[8*]CCCC', '[9*]n1nnnc1[14*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1nnnc1[14*]', ['5', '14']], ['[8*]CCCC', '[9*]n1nnnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
O=c1c2cccc(O)c2[nH]c2cc(O)cc(O)c12 | {
"ESOL (logS)": -1.9527545999999998,
"LogP": 1.7980999999999994,
"Molecular Weight": 243.218,
"QED": 0.4527467061806114
} | C13H9NO4 | ['O=c1c2cccc(O)c2[nH]c2cc(O)cc(O)c12'] | [] |
COc1ccc(C[C@H](C)[C@H](C)Cc2ccc(OC)c(OC)c2)cc1OC | {
"ESOL (logS)": -11.468955600000005,
"LogP": 4.778400000000005,
"Molecular Weight": 358.4780000000001,
"QED": 0.6464241528908464
} | C22H30O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[8*]C[C@@H](C)[C@@H](C)C[8*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[8*]C[C@@H](C)[C@@H](C)C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[8*]C[C@@H](C)[... |
N#Cc1c(O)nsc1Nc1ccc(I)cc1 | {
"ESOL (logS)": -4.9187292000000005,
"LogP": 3.0685800000000008,
"Molecular Weight": 343.149,
"QED": 0.8226701559733542
} | C10H6IN3OS | ['[14*]c1snc(O)c1C#N', '[5*]N[5*]', '[16*]c1ccc(I)cc1'] | [['[5*]N[5*]', '[14*]c1snc(O)c1C#N', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(I)cc1', ['5', '16']]] |
CC(NC(=O)CCc1ccc2c(c1)OCO2)c1ccncc1 | {
"ESOL (logS)": -6.710509400000001,
"LogP": 2.620300000000001,
"Molecular Weight": 298.342,
"QED": 0.9215123160394136
} | C17H18N2O3 | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[16*]c1ccc2c(c1)OCO2', '[16*]c1ccncc1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[16*]c1ccncc1', ['8', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(C)C)cc2)c2cccc(OC)c2)C[C@H]1C | {
"ESOL (logS)": -9.932037000000003,
"LogP": 4.067000000000004,
"Molecular Weight": 421.58500000000015,
"QED": 0.631752288621308
} | C26H35N3O2 | ['[4*]CC=C', '[5*]N1C[C@H](C)N([5*])C[C@H]1C', '[4*]C([8*])[8*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N(C)C', '[16*]c1cccc([16*])c1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC=C', '[5*]N1C[C@H](C)N([5*])C[C@H]1C', ['4', '5']], ['[4*]C([8*])[8*]', '[5*]N1C[C@H](C)N([5*])C[C@H]1C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C([8*])[8*]', '[16*]c1ccc([16*])cc1',... |
NCCN[C@@H](c1ccc(Cl)cc1)[C@@H](O)c1ccccc1 | {
"ESOL (logS)": -7.3646128,
"LogP": 2.6630000000000003,
"Molecular Weight": 290.794,
"QED": 0.7664830151564611
} | C16H19ClN2O | ['[4*]CCN', '[5*]N[5*]', '[4*][C@@H]([8*])[C@H]([8*])O', '[16*]c1ccc(Cl)cc1', '[16*]c1ccccc1'] | [['[4*]CCN', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H]([8*])[C@H]([8*])O', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H]([8*])[C@H]([8*])O', '[16*]c1ccc(Cl)cc1', ['8', '16']], ['[4*][C@@H]([8*])[C@H]([8*])O', '[16*]c1ccccc1', ['8', '16']]] |
Cc1noc(NC(=O)c2nc(N3CCCC3)ncc2Cl)n1 | {
"ESOL (logS)": -4.5006894,
"LogP": 1.67392,
"Molecular Weight": 308.729,
"QED": 0.9207016022493378
} | C12H13ClN6O2 | ['[14*]c1nc(C)no1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ncc(Cl)c([14*])n1', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc(C)no1', ['5', '14']], ['[5*]N1CCCC1', '[14*]c1ncc(Cl)c([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ncc(Cl)c([14*])n1', ['6', '14']]] |
c1cc2c(cc1-c1nnn[nH]1)OCO2 | {
"ESOL (logS)": -1.7381063999999993,
"LogP": 0.5953999999999996,
"Molecular Weight": 190.16199999999998,
"QED": 0.7121496151689547
} | C8H6N4O2 | ['[16*]c1ccc2c(c1)OCO2', '[14*]c1nnn[nH]1'] | [['[14*]c1nnn[nH]1', '[16*]c1ccc2c(c1)OCO2', ['14', '16']]] |
COC(C)C(=O)N(C1CC1)C(C)c1cccc(C(F)(F)F)c1 | {
"ESOL (logS)": -7.752226000000001,
"LogP": 3.7923000000000027,
"Molecular Weight": 315.335,
"QED": 0.8271142911126221
} | C16H20F3NO2 | ['[3*]OC', '[1*]C(=O)C([4*])C', '[5*]N([5*])[5*]', '[15*]C1CC1', '[4*]C([8*])C', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C(=O)C([4*])C', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)C([4*])C', ['3', '4']], ['[4*]C([8*])C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[4*]C([8*])C', '[16*]c1cccc([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']]] |
Nc1occ(-c2cccc(F)c2)c1C(=O)c1ccncc1 | {
"ESOL (logS)": -5.5552558,
"LogP": 3.2939000000000016,
"Molecular Weight": 282.27399999999994,
"QED": 0.7482635326693827
} | C16H11FN2O2 | ['[16*]c1coc(N)c1[16*]', '[16*]c1cccc(F)c1', '[6*]C([6*])=O', '[16*]c1ccncc1'] | [['[6*]C([6*])=O', '[16*]c1coc(N)c1[16*]', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccncc1', ['6', '16']], ['[16*]c1coc(N)c1[16*]', '[16*]c1cccc(F)c1', ['16', '16']]] |
CC1(C)Oc2ccc(C#N)cc2C(NC(=O)c2ccccn2)[C@@H]1O | {
"ESOL (logS)": -4.095238800000001,
"LogP": 1.95628,
"Molecular Weight": 323.35200000000003,
"QED": 0.8806065701915851
} | C18H17N3O3 | ['[5*]NC1c2cc(C#N)ccc2OC(C)(C)[C@H]1O', '[1*]C([6*])=O', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]NC1c2cc(C#N)ccc2OC(C)(C)[C@H]1O', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ccccn1', ['6', '14']]] |
COc1cc(F)ccc1-c1ccnc2[nH]c(C3CCCNC3)cc12 | {
"ESOL (logS)": -6.169497400000003,
"LogP": 3.8446000000000016,
"Molecular Weight": 325.3870000000001,
"QED": 0.7689812745812088
} | C19H20FN3O | ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', '[14*]c1cc2c([16*])ccnc2[nH]1', '[15*]C1CCCNC1'] | [['[3*]OC', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[14*]c1cc2c([16*])ccnc2[nH]1', '[15*]C1CCCNC1', ['14', '15']], ['[16*]c1ccc(F)cc1[16*]', '[14*]c1cc2c([16*])ccnc2[nH]1', ['16', '16']]] |
CCc1[nH]c(=NS(=O)(=O)c2cnn(C)c2)sc1C | {
"ESOL (logS)": -4.050744,
"LogP": 0.9701199999999999,
"Molecular Weight": 286.38200000000006,
"QED": 0.9126596868118929
} | C10H14N4O2S2 | ['[8*]CC', '[14*]c1[nH]c(=NS(=O)(=O)c2cnn(C)c2)sc1C'] | [['[8*]CC', '[14*]c1[nH]c(=NS(=O)(=O)c2cnn(C)c2)sc1C', ['8', '14']]] |
CC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN[C@H]1C[C@]2(C[C@H](C)C2)Oc2ncc(CC(C)(C)C)cc21 | {
"ESOL (logS)": -11.152146000000005,
"LogP": 4.499500000000004,
"Molecular Weight": 497.6550000000004,
"QED": 0.5002756274148598
} | C29H40FN3O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]C[C@@H](O)[C@@H]([4*])C[8*]', '[16*]c1ccc(F)cc1', '[5*]N[C@H]1C[C@]2(C[C@H](C)C2)Oc2ncc([16*])cc21', '[8*]CC(C)(C)C'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[C@@H](O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@@H](O)[C@@H]([4*])C[8*]', '[5*]N[C@H]1C[C@]2(C[C@H](C)C2)Oc2ncc([16*])cc21', ['4', '5']], ['[4*]C[C@@H](O)[C@@H]([4*])C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[8*]CC(C)(C)C', '[5*]N[C@H]1C[C@]2(C[C@H](C)... |
C[N+](C)(C)[C@H](COCCCCCCCCOc1ccc(OCc2ccccc2)cc1)Cc1ccccc1 | {
"ESOL (logS)": -20.702390000000005,
"LogP": 7.319100000000009,
"Molecular Weight": 504.7350000000001,
"QED": 0.1341611869113677
} | C33H46NO3+ | ['[5*][N+](C)(C)C', '[4*]C[C@@H]([4*])C[8*]', '[3*]O[3*]', '[4*]CCCCCCCC[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[C@@H]([4*])C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCCCCCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCCCCCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[C@@H]([4*])C[8*]', '... |
Cc1cnc(C(C)NC(=O)c2ccc(-n3ccnn3)cc2)s1 | {
"ESOL (logS)": -5.8706218,
"LogP": 2.5232200000000002,
"Molecular Weight": 313.386,
"QED": 0.80307209090232
} | C15H15N5OS | ['[14*]c1ncc(C)s1', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[9*]n1ccnn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C([8*])C', '[14*]c1ncc(C)s1', ['8', '14']], ['[9*]n1ccnn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CCc1nc(N2C3CCCC2CC(=O)C3)sc1C | {
"ESOL (logS)": -4.650964400000001,
"LogP": 3.104320000000002,
"Molecular Weight": 264.39399999999995,
"QED": 0.8226491696629029
} | C14H20N2OS | ['[8*]CC', '[14*]c1nc([14*])c(C)s1', '[5*]N1C2CCCC1CC(=O)C2'] | [['[5*]N1C2CCCC1CC(=O)C2', '[14*]c1nc([14*])c(C)s1', ['5', '14']], ['[8*]CC', '[14*]c1nc([14*])c(C)s1', ['8', '14']]] |
CCOC(=O)c1[nH]c(C)c(C(=O)Nc2ccc(F)c(F)c2)c1C | {
"ESOL (logS)": -6.5717344,
"LogP": 3.3387400000000014,
"Molecular Weight": 322.31100000000004,
"QED": 0.8481816101973388
} | C16H16F2N2O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1[nH]c(C)c([16*])c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(F)c(F)c1'] | [['[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(F)c(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1[nH]c(C)c([16*])c1C', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1[nH]c(C)c([16*])c1C', ['6', '16']]] |
COc1cnc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3SSc3ccccc3C(=O)Nc3ccc(S(=O)(=O)Nc4ncc(OC)cn4)cc3)cc2)nc1 | {
"ESOL (logS)": -18.8032244,
"LogP": 6.189400000000005,
"Molecular Weight": 830.952,
"QED": 0.08486239833709613
} | C36H30N8O8S4 | ['[3*]OC', '[14*]c1ncc([16*])cn1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[11*]SS[11*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1ncc([16*])cn1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1ncc([16*])cn1', ['3', '16']], ['[3*]OC', '[14*]c1ncc([16*])cn1', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]... |
Cc1c(NC(=O)N2CCCCC2c2cn[nH]c2)cnn1CCC(C)C | {
"ESOL (logS)": -7.623157200000003,
"LogP": 3.719820000000003,
"Molecular Weight": 344.46300000000014,
"QED": 0.8674186507819271
} | C18H28N6O | ['[9*]n1ncc([16*])c1C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCCC1[13*]', '[16*]c1cn[nH]c1', '[8*]CCC(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCCC1[13*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1ncc([16*])c1C', ['5', '16']], ['[8*]CCC(C)C', '[9*]n1ncc([16*])c1C', ['8', '9']], ['[5*]N1CCCCC1[13*]', '[16*]c1cn[nH]c1', ['13', '16']]] |
CC(O)C(NC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)N1CCN(Cc2ccccc2)CC1 | {
"ESOL (logS)": -9.202314400000002,
"LogP": 2.8029,
"Molecular Weight": 453.62700000000024,
"QED": 0.6659886956687587
} | C27H39N3O3 | ['[1*]C(=O)C([4*])C(C)O', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[15*]C12CC3CC(CC(C3)C1)C2', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C(C)O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C([4*])C(C)O', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C(=O)C[8*]', '[15*]C12CC3CC(CC(C3)C1)C2', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cn1ncc(C(=O)NCc2ccco2)c1C(=O)NCc1ccco1 | {
"ESOL (logS)": -6.7112766,
"LogP": 1.4660999999999997,
"Molecular Weight": 328.3280000000001,
"QED": 0.7131167734715324
} | C16H16N4O4 | ['[14*]c1c([16*])cnn1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1c([16*])cnn1C', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1c([16*])cnn1C', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14... |
COC(=O)C(C)NC(=O)Nc1ccc(Cl)c(Cl)c1 | {
"ESOL (logS)": -5.2211628,
"LogP": 2.6764,
"Molecular Weight": 291.134,
"QED": 0.8412709093361637
} | C11H12Cl2N2O3 | ['[3*]OC', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[1*]C(=O)C([4*])C', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c(Cl)c1', ['5', '16']]] |
O=C(NCCC1CC2CCC1C2)Nc1nccs1 | {
"ESOL (logS)": -6.0626354000000005,
"LogP": 3.0909000000000013,
"Molecular Weight": 265.382,
"QED": 0.8786352338439437
} | C13H19N3OS | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[15*]C1CC2CCC1C2', '[5*]N[5*]', '[14*]c1nccs1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']], ['[4*]CC[8*]', '[15*]C1CC2CCC1C2', ['8', '15']]] |
O=C(CN1CCN(C(=O)Nc2ccc(F)cc2)CC1)c1cccs1 | {
"ESOL (logS)": -6.463321000000001,
"LogP": 2.919600000000001,
"Molecular Weight": 347.4150000000001,
"QED": 0.8654740588600847
} | C17H18FN3O2S | ['[4*]CC([6*])=O', '[5*]N1CCN([5*])CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1', '[14*]c1cccs1'] | [['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([6*])=O', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[4*]CC([6*])=O', '[14*]c1cccs1', ['6', '14']]] |
Cc1noc(C)c1Cn1cc(N2C(=O)CN(Cc3ccccc3F)C2=O)cn1 | {
"ESOL (logS)": -7.186782800000001,
"LogP": 2.644140000000001,
"Molecular Weight": 383.38300000000004,
"QED": 0.6326185658292707
} | C19H18FN5O3 | ['[16*]c1c(C)noc1C', '[8*]C[8*]', '[9*]n1cc([16*])cn1', '[10*]N1CC(=O)N([10*])C1=O', '[8*]C[8*]', '[16*]c1ccccc1F'] | [['[8*]C[8*]', '[9*]n1cc([16*])cn1', ['8', '9']], ['[8*]C[8*]', '[10*]N1CC(=O)N([10*])C1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1c(C)noc1C', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1F', ['8', '16']], ['[10*]N1CC(=O)N([10*])C1=O', '[9*]n1cc([16*])cn1', ['10', '16']]] |
CCc1ccc2ccc(Cc3cccc(/C=C/[C@@H](O)[C@]4(C)CCC(=O)O4)c3)cc2c1 | {
"ESOL (logS)": -9.940775600000002,
"LogP": 5.462800000000005,
"Molecular Weight": 400.5180000000002,
"QED": 0.5587963210357103
} | C27H28O3 | ['[8*]CC', '[16*]c1ccc2ccc([16*])cc2c1', '[8*]C[8*]', '[7*]=Cc1cccc([16*])c1', '[7*]=C[C@H]([8*])O', '[13*][C@]1(C)CCC(=O)O1'] | [['[7*]=Cc1cccc([16*])c1', '[7*]=C[C@H]([8*])O', ['7', '7']], ['[7*]=C[C@H]([8*])O', '[13*][C@]1(C)CCC(=O)O1', ['8', '13']], ['[8*]CC', '[16*]c1ccc2ccc([16*])cc2c1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc2ccc([16*])cc2c1', ['8', '16']], ['[8*]C[8*]', '[7*]=Cc1cccc([16*])c1', ['8', '16']]] |
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2ccc(O)cc2)[C@@H](C)O)CSC(=O)[C@H](CSC)NC1=O | {
"ESOL (logS)": -14.352676800000005,
"LogP": -2.0261999999999922,
"Molecular Weight": 903.0939999999999,
"QED": 0.08671287536591755
} | C41H58N8O11S2 | ['[8*][C@@H](C)CC', '[13*][C@@H]1NC(=O)[C@H]([13*])NC(=O)[C@H](C)NC(=O)[C@@H]([15*])CSC(=O)[C@H]([13*])NC1=O', '[8*]C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)C[8*]', '[16*]c1ccc(O)cc1', '[4*]C[8*]', '[11*]SC'] | [['[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H](N)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[11*]SC', ['4', '1... |
Cc1noc(C)c1-c1nc2sc3c(c2c(=O)[nH]1)CCN(CCCC(=O)NO)C3 | {
"ESOL (logS)": -6.512565000000002,
"LogP": 1.9001400000000002,
"Molecular Weight": 403.4640000000003,
"QED": 0.4388736832617006
} | C18H21N5O4S | ['[16*]c1c(C)noc1C', '[5*]N1CCc2c(sc3nc([14*])[nH]c(=O)c23)C1', '[4*]CCCC(=O)NO'] | [['[4*]CCCC(=O)NO', '[5*]N1CCc2c(sc3nc([14*])[nH]c(=O)c23)C1', ['4', '5']], ['[5*]N1CCc2c(sc3nc([14*])[nH]c(=O)c23)C1', '[16*]c1c(C)noc1C', ['14', '16']]] |
CC(CCSCCC(N)C(=O)O)CC(=O)O | {
"ESOL (logS)": -8.2280334,
"LogP": 1.0224999999999997,
"Molecular Weight": 249.332,
"QED": 0.5274397302271803
} | C10H19NO4S | ['[4*]CCC(C)CC(=O)O', '[11*]S[11*]', '[4*]CCC(N)C(=O)O'] | [['[4*]CCC(C)CC(=O)O', '[11*]S[11*]', ['4', '11']], ['[4*]CCC(N)C(=O)O', '[11*]S[11*]', ['4', '11']]] |
COc1ccccc1CNC(=O)c1cn(C)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2c1=O | {
"ESOL (logS)": -9.804314400000003,
"LogP": 3.4303000000000017,
"Molecular Weight": 497.61700000000036,
"QED": 0.5394223252565344
} | C26H31N3O5S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc2c(c1)c(=O)c([16*])cn2C', '[5*]N([5*])C', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc2c(c1)c(=O)c([16*])cn2C', ['5', '12']], ['[5*]N([5*])C', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc2c(c1)c(=O)c([16*])cn2C',... |
CC(Nc1ccc2c(c1)CCC(=O)N2)C(=O)N1CCCC1 | {
"ESOL (logS)": -4.7679336,
"LogP": 1.9940999999999998,
"Molecular Weight": 287.36300000000006,
"QED": 0.8935214887915217
} | C16H21N3O2 | ['[1*]C(=O)C([4*])C', '[5*]N[5*]', '[16*]c1ccc2c(c1)CCC(=O)N2', '[5*]N1CCCC1'] | [['[1*]C(=O)C([4*])C', '[5*]N1CCCC1', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)CCC(=O)N2', ['5', '16']]] |
COC(=O)CCS(=O)(=O)N(CCC(F)(F)F)c1sc2ccccc2c1C | {
"ESOL (logS)": -9.661290800000003,
"LogP": 3.8614200000000034,
"Molecular Weight": 409.45100000000014,
"QED": 0.6517076759685511
} | C16H18F3NO4S2 | ['[3*]OC', '[1*]C(=O)CCS([12*])(=O)=O', '[5*]N([5*])[5*]', '[4*]CCC(F)(F)F', '[14*]c1sc2ccccc2c1C'] | [['[1*]C(=O)CCS([12*])(=O)=O', '[3*]OC', ['1', '3']], ['[4*]CCC(F)(F)F', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[1*]C(=O)CCS([12*])(=O)=O', ['5', '12']], ['[5*]N([5*])[5*]', '[14*]c1sc2ccccc2c1C', ['5', '14']]] |
CCOc1ccc(CNC(=O)CNC(=O)NC)cc1C | {
"ESOL (logS)": -6.2074276,
"LogP": 0.9389200000000001,
"Molecular Weight": 279.34000000000003,
"QED": 0.7247757325627259
} | C14H21N3O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c(C)c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]NC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]NC', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]'... |
O=C(COc1ccc(Cl)cc1)Nc1cc(-c2ccncc2)n[nH]1 | {
"ESOL (logS)": -7.1621438,
"LogP": 3.1426,
"Molecular Weight": 328.759,
"QED": 0.7536964546517054
} | C16H13ClN4O2 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1', '[5*]N[5*]', '[14*]c1cc([14*])[nH]n1', '[16*]c1ccncc1'] | [['[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(Cl)cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc([14*])[nH]n1', ['5', '14']], ['[14*]c1cc([14*])[nH]n1', '[16*]c1ccncc1', ['14', '16']]] |
COc1ccccc1C(=O)Nc1onc2c1CCCC2 | {
"ESOL (logS)": -5.1912938,
"LogP": 2.814300000000001,
"Molecular Weight": 272.30400000000003,
"QED": 0.9327310590501326
} | C15H16N2O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1onc2c1CCCC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[14*]c1onc2c1CCCC2', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
O=c1c2cc(Br)ccc2ncn1Cc1ccccc1 | {
"ESOL (logS)": -5.096653000000001,
"LogP": 3.207300000000001,
"Molecular Weight": 315.17,
"QED": 0.7277265959339951
} | C15H11BrN2O | ['[9*]n1cnc2ccc(Br)cc2c1=O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[9*]n1cnc2ccc(Br)cc2c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C1c2ccccc2S(=O)(=O)N1Cc1cc(-c2cccnc2)no1 | {
"ESOL (logS)": -5.0915766,
"LogP": 2.0812999999999997,
"Molecular Weight": 341.348,
"QED": 0.7239181966318416
} | C16H11N3O4S | ['[10*]N1C(=O)c2ccccc2S1(=O)=O', '[8*]C[8*]', '[14*]c1cc([14*])on1', '[16*]c1cccnc1'] | [['[8*]C[8*]', '[10*]N1C(=O)c2ccccc2S1(=O)=O', ['8', '10']], ['[8*]C[8*]', '[14*]c1cc([14*])on1', ['8', '14']], ['[14*]c1cc([14*])on1', '[16*]c1cccnc1', ['14', '16']]] |
COC(=O)c1cccc(-c2ccc(NCc3cncn3Cc3ccc(C#N)cc3)cc2-c2ccccc2)c1 | {
"ESOL (logS)": -12.506774600000004,
"LogP": 6.535780000000005,
"Molecular Weight": 498.58600000000024,
"QED": 0.24592515239518653
} | C32H26N4O2 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[4*]C[8*]', '[9*]n1cncc1[14*]', '[8*]C[8*]', '[16*]c1ccc(C#N)cc1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]C[8*]', '[9*]n1cncc1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1cncc1[14*]', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc(C#... |
NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)CC2c2c[nH]c3cc(F)ccc23)cc1 | {
"ESOL (logS)": -6.716832000000002,
"LogP": 3.8241000000000023,
"Molecular Weight": 426.39500000000004,
"QED": 0.6239735217235415
} | C18H14F4N4O2S | ['[13*]C1CC(C(F)(F)F)=NN1c1ccc(S(N)(=O)=O)cc1', '[16*]c1c[nH]c2cc(F)ccc12'] | [['[13*]C1CC(C(F)(F)F)=NN1c1ccc(S(N)(=O)=O)cc1', '[16*]c1c[nH]c2cc(F)ccc12', ['13', '16']]] |
Cc1csc(NC(=O)CCN2Cc3ccccc3C2=O)n1 | {
"ESOL (logS)": -5.873255800000001,
"LogP": 2.4361200000000007,
"Molecular Weight": 301.37100000000004,
"QED": 0.9431571779092551
} | C15H15N3O2S | ['[14*]c1nc(C)cs1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[10*]N1Cc2ccccc2C1=O'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc(C)cs1', ['5', '14']], ['[1*]C(=O)CC[8*]', '[10*]N1Cc2ccccc2C1=O', ['8', '10']]] |
O=[N+]([O-])c1ccc(C(c2nnnn2C2CCCCC2)N2CCc3c([nH]c4ccccc34)C2)cc1 | {
"ESOL (logS)": -8.819500600000005,
"LogP": 4.715500000000004,
"Molecular Weight": 457.53800000000024,
"QED": 0.3434658598347992
} | C25H27N7O2 | ['[16*]c1ccc([N+](=O)[O-])cc1', '[4*]C([8*])[8*]', '[9*]n1nnnc1[14*]', '[15*]C1CCCCC1', '[5*]N1CCc2c([nH]c3ccccc23)C1'] | [['[4*]C([8*])[8*]', '[5*]N1CCc2c([nH]c3ccccc23)C1', ['4', '5']], ['[4*]C([8*])[8*]', '[9*]n1nnnc1[14*]', ['8', '14']], ['[4*]C([8*])[8*]', '[16*]c1ccc([N+](=O)[O-])cc1', ['8', '16']], ['[9*]n1nnnc1[14*]', '[15*]C1CCCCC1', ['9', '15']]] |
COc1ccnc(OC)c1C(=O)c1ccc2c(ccn2C)c1 | {
"ESOL (logS)": -6.084766200000001,
"LogP": 2.8215000000000012,
"Molecular Weight": 296.326,
"QED": 0.6947031838821034
} | C17H16N2O3 | ['[3*]OC', '[14*]c1nccc([16*])c1[16*]', '[3*]OC', '[6*]C([6*])=O', '[16*]c1ccc2c(ccn2C)c1'] | [['[3*]OC', '[14*]c1nccc([16*])c1[16*]', ['3', '14']], ['[3*]OC', '[14*]c1nccc([16*])c1[16*]', ['3', '16']], ['[6*]C([6*])=O', '[14*]c1nccc([16*])c1[16*]', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccc2c(ccn2C)c1', ['6', '16']]] |
CN(C)C(=O)c1nnc2sc(-c3cccc(Cl)c3)nn12 | {
"ESOL (logS)": -4.2231892,
"LogP": 2.2079999999999993,
"Molecular Weight": 307.766,
"QED": 0.7279402052207327
} | C12H10ClN5OS | ['[5*]N(C)C', '[1*]C([6*])=O', '[14*]c1nn2c([14*])nnc2s1', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1nn2c([14*])nnc2s1', ['6', '14']], ['[14*]c1nn2c([14*])nnc2s1', '[16*]c1cccc(Cl)c1', ['14', '16']]] |
CCOC(=O)C1C(=O)C=C(Nc2ccc(F)cc2)CC1c1ccccc1 | {
"ESOL (logS)": -7.957198600000003,
"LogP": 4.057400000000003,
"Molecular Weight": 353.3930000000001,
"QED": 0.6505899490576869
} | C21H20FNO3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[5*]NC1=CC(=O)C([15*])C([15*])C1', '[16*]c1ccc(F)cc1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]NC1=CC(=O)C([15*])C([15*])C1', '[16*]c1ccc(F)cc1', ['5', '16']], ['[1*]C([6*])=O', '[5*]NC1=CC(=O)C([15*])C([15*])C1', ['6', '15']], ['[5*]NC1=CC(=O)C([15*])C([15*])C1', '[16*]c1ccccc1', ['15', '16']]] |
Cc1c(C(=O)N2CCC(c3nc4ccccc4s3)CC2)cnn1-c1nc2ccsc2c(=O)[nH]1 | {
"ESOL (logS)": -7.009018000000004,
"LogP": 4.108220000000003,
"Molecular Weight": 476.5870000000002,
"QED": 0.422740877512917
} | C23H20N6O2S2 | ['[9*]n1ncc([16*])c1C', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[14*]c1nc2ccccc2s1', '[14*]c1nc2ccsc2c(=O)[nH]1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1C', ['6', '16']], ['[9*]n1ncc([16*])c1C', '[14*]c1nc2ccsc2c(=O)[nH]1', ['9', '14']], ['[14*]c1nc2ccccc2s1', '[5*]N1CCC([15*])CC1', ['14', '15']]] |
CC[C@@H](C)[C@H]([C@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C | {
"ESOL (logS)": -22.7916278,
"LogP": 5.190400000000006,
"Molecular Weight": 785.1089999999998,
"QED": 0.17694210199014707
} | C42H68N6O6S | ['[1*]C(=O)C[C@H]([4*])[C@H]([4*])[C@H](C)CC', '[5*]N1CCC[C@H]1[13*]', '[1*]C(=O)[C@H](C)[C@@H]([4*])[8*]', '[3*]OC', '[5*]N[5*]', '[4*][C@H]([8*])C[8*]', '[16*]c1ccccc1', '[14*]c1nccs1', '[3*]OC', '[5*]N([5*])C', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N(C)C'] | [['[1*]C(=O)C[C@H]([4*])[C@H]([4*])[C@H](C)CC', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C(=O)[C@H](C)[C@@H]([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)[C@H](C)[C@@H]([4*])[8*]', ['3', ... |
Cc1cccc(C)c1OC1CCN(C(=O)c2ccn(C)c(=O)c2)CC1 | {
"ESOL (logS)": -5.598638800000001,
"LogP": 2.685740000000001,
"Molecular Weight": 340.4230000000001,
"QED": 0.8631238607649905
} | C20H24N2O3 | ['[16*]c1c(C)cccc1C', '[3*]O[3*]', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[16*]c1ccn(C)c(=O)c1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1c(C)cccc1C', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccn(C)c(=O)c1', ['6', '16']]] |
O=C(NCCCCn1ccccc1=O)c1cc2cc(Cl)ccc2o1 | {
"ESOL (logS)": -8.2663506,
"LogP": 3.4581000000000026,
"Molecular Weight": 344.79800000000006,
"QED": 0.6963827408952311
} | C18H17ClN2O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCCC[8*]', '[9*]n1ccccc1=O', '[14*]c1cc2cc(Cl)ccc2o1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2cc(Cl)ccc2o1', ['6', '14']], ['[4*]CCCC[8*]', '[9*]n1ccccc1=O', ['8', '9']]] |
O=C(NCCc1ccccc1F)c1ccc(-c2ccsc2)cn1 | {
"ESOL (logS)": -7.770326200000001,
"LogP": 3.921700000000003,
"Molecular Weight": 326.396,
"QED": 0.7719309818747009
} | C18H15FN2OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1F', '[14*]c1ccc([16*])cn1', '[16*]c1ccsc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '14']], ['[4*]CC[8*]', '[16*]c1ccccc1F', ['8', '16']], ['[14*]c1ccc([16*])cn1', '[16*]c1ccsc1', ['16', '16']]] |
CC(=O)c1ccc(NC(=O)CN2C(=O)NC(C)(c3ccc4c(c3)OCCO4)C2=O)cc1 | {
"ESOL (logS)": -6.938878000000001,
"LogP": 2.0661,
"Molecular Weight": 423.4250000000002,
"QED": 0.5621867331477994
} | C22H21N3O6 | ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[10*]N1C(=O)NC([13*])(C)C1=O', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C(=O)C[8*]', '[10*]N1C(=O)NC([13*])(C)C1=O', ['8', '10']], ['[10*]N1C(=O)NC([13*])(C)C1=O', '[16*]c1ccc2c(c1)OCCO2', ['13', '16']]] |
CN1C(=O)C[C@@H](NC(=O)NNc2cccc(C#N)c2)[C@@H]1c1ccc(Cl)cc1 | {
"ESOL (logS)": -6.487963200000001,
"LogP": 2.809780000000001,
"Molecular Weight": 383.83900000000006,
"QED": 0.7069808186707195
} | C19H18ClN5O2 | ['[13*][C@H]1[C@H]([15*])CC(=O)N1C', '[5*]N[5*]', '[1*]C(=O)NNc1cccc(C#N)c1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)NNc1cccc(C#N)c1', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[13*][C@H]1[C@H]([15*])CC(=O)N1C', ['5', '15']], ['[13*][C@H]1[C@H]([15*])CC(=O)N1C', '[16*]c1ccc(Cl)cc1', ['13', '16']]] |
N#Cc1ccc(C[NH+]2CCCC[C@H]2C(=O)[O-])c(F)c1 | {
"ESOL (logS)": -3.0345091999999996,
"LogP": -0.6153200000000001,
"Molecular Weight": 262.28399999999993,
"QED": 0.7894664500039852
} | C14H15FN2O2 | ['[16*]c1ccc(C#N)cc1F', '[4*]C[8*]', '[5*][NH+]1CCCC[C@H]1[13*]', '[6*]C(=O)[O-]'] | [['[4*]C[8*]', '[5*][NH+]1CCCC[C@H]1[13*]', ['4', '5']], ['[6*]C(=O)[O-]', '[5*][NH+]1CCCC[C@H]1[13*]', ['6', '13']], ['[4*]C[8*]', '[16*]c1ccc(C#N)cc1F', ['8', '16']]] |
CCc1ccc(S(=O)(=O)Oc2ccc(CO[C@H]3c4cc5c(cc4[C@@H](c4cc(OC)c(OC)c(OC)c4)[C@@]4(Cl)C(=O)OC[C@H]34)OCO5)cc2)cc1 | {
"ESOL (logS)": -15.722691200000007,
"LogP": 6.325200000000008,
"Molecular Weight": 723.1960000000003,
"QED": 0.0980675358319056
} | C37H35ClO11S | ['[8*]CC', '[3*]OS(=O)(=O)c1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[3*]O[C@H]1c2cc3c(cc2[C@@H](c2cc([16*])c([16*])c([16*])c2)[C@@]2(Cl)C(=O)OC[C@H]12)OCO3', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]O[C@H]1c2cc3c(cc2[C@@H](c2cc([16*])c([16*])c([16*])c2)[C@@]2(Cl)C(=O)OC[C@H]12)OCO3', '[4*]C[8*]', ['3', '4']], ['[3*]OS(=O)(=O)c1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[3*]O[C@H]1c2cc3c(cc2[C@@H](c2cc([16*])c([16*])c([16*])c2)[C@@]2(Cl)C(=O)OC[C@H]12)OCO3', ['3', '16']], ['[3*]OC', '[... |
O=C(Nc1ccc2c(c1)OCO2)N(Cc1cccs1)C1CC1 | {
"ESOL (logS)": -6.745747400000001,
"LogP": 3.673300000000002,
"Molecular Weight": 316.38200000000006,
"QED": 0.9360145486336378
} | C16H16N2O3S | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1cccs1', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2', ['5', '16']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
Cc1cc(C)n(-c2ccc(NCC(C)(O)c3ccsc3)nn2)n1 | {
"ESOL (logS)": -6.664411,
"LogP": 2.660240000000001,
"Molecular Weight": 329.42900000000003,
"QED": 0.7524786863352526
} | C16H19N5OS | ['[9*]n1nc(C)cc1C', '[14*]c1ccc([14*])nn1', '[5*]N[5*]', '[4*]CC([8*])(C)O', '[16*]c1ccsc1'] | [['[4*]CC([8*])(C)O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc([14*])nn1', ['5', '14']], ['[4*]CC([8*])(C)O', '[16*]c1ccsc1', ['8', '16']], ['[9*]n1nc(C)cc1C', '[14*]c1ccc([14*])nn1', ['9', '14']]] |
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