smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cn1c(SSc2c(C(=O)Nc3ccncc3)c3ccccc3n2C)c(C(=O)Nc2ccncc2)c2ccccc21 | {
"ESOL (logS)": -12.122435200000004,
"LogP": 6.764000000000005,
"Molecular Weight": 564.6960000000003,
"QED": 0.20808592095756487
} | C30H24N6O2S2 | ['[14*]c1c([16*])c2ccccc2n1C', '[11*]SS[11*]', '[14*]c1c([16*])c2ccccc2n1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccncc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccncc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccncc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1c([16*])c2ccccc2n1C', ['6', '16']], ['[1*]C([6*])=O', '[14*]c1c([16*])c2ccccc2n1C', ['6', '16']], ['[11*]SS[11*]', ... |
CCOc1ccc(C(=O)Nc2ccccc2NC(=O)c2cccc(C(=N)N)c2)cc1 | {
"ESOL (logS)": -9.4278159,
"LogP": 3.873970000000001,
"Molecular Weight": 402.4540000000001,
"QED": 0.3543292321553856
} | C23H22N4O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(C(=N)N)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ... |
Nc1nnc2c3ccccc3c(Oc3ccc(Br)cc3)nn12 | {
"ESOL (logS)": -5.217469600000001,
"LogP": 3.414500000000001,
"Molecular Weight": 356.183,
"QED": 0.5955144936532543
} | C15H10BrN5O | ['[14*]c1nn2c(N)nnc2c2ccccc12', '[3*]O[3*]', '[16*]c1ccc(Br)cc1'] | [['[3*]O[3*]', '[14*]c1nn2c(N)nnc2c2ccccc12', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc(Br)cc1', ['3', '16']]] |
Cc1cc(C(N)=O)nc2c(Cl)ccc(Cl)c12 | {
"ESOL (logS)": -3.821464400000001,
"LogP": 2.948920000000001,
"Molecular Weight": 255.104,
"QED": 0.8510956638505628
} | C11H8Cl2N2O | ['[14*]c1cc(C)c2c(Cl)ccc(Cl)c2n1', '[6*]C(N)=O'] | [['[6*]C(N)=O', '[14*]c1cc(C)c2c(Cl)ccc(Cl)c2n1', ['6', '14']]] |
O=CC=O | {
"ESOL (logS)": -0.41986919999999994,
"LogP": -0.6158000000000001,
"Molecular Weight": 58.036,
"QED": 0.2973400778709586
} | C2H2O2 | ['O=CC=O'] | [] |
CC1=C(CC(=O)NCc2cc(Cl)ccc2CNC(=O)OC(C)(C)C)C(=O)N(NCc2cccc(C(=O)O)c2)CC1 | {
"ESOL (logS)": -12.844022800000005,
"LogP": 4.322800000000003,
"Molecular Weight": 571.0740000000003,
"QED": 0.3336479704587928
} | C29H35ClN4O6 | ['[1*]C(=O)CC1=C(C)CCN(NC[8*])C1=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[16*]c1cccc([16*])c1', '[6*]C(=O)O'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CC1=C(C)CCN(NC[8*])C1=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[6*]C(=O)O', '[16*]c1cccc([16*])c1', ['6', ... |
CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CNC(=S)NCC(=O)NCC(=O)NCC(=O)OC)cc1 | {
"ESOL (logS)": -13.4994424,
"LogP": 1.9271000000000018,
"Molecular Weight": 604.7370000000002,
"QED": 0.1124675480410162
} | C30H36N8O4S | ['[8*]CCCC', '[9*]n1c([14*])nc2c(N)nc3ccccc3c21', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]NC(=S)N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]NC(=S)N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]NC(=S)N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ... |
N#Cc1c(O)nsc1NCCCN1CCOCC1 | {
"ESOL (logS)": -5.1481058,
"LogP": 0.8545799999999999,
"Molecular Weight": 268.3419999999999,
"QED": 0.7706832963700173
} | C11H16N4O2S | ['[14*]c1snc(O)c1C#N', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCOCC1'] | [['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1snc(O)c1C#N', ['5', '14']]] |
Cn1cnc(CNC(=O)c2cc(-c3cccnc3)nc3ccccc23)n1 | {
"ESOL (logS)": -5.956982600000001,
"LogP": 2.3552999999999997,
"Molecular Weight": 344.3780000000001,
"QED": 0.6141129110273369
} | C19H16N6O | ['[14*]c1ncn(C)n1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])c2ccccc2n1', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c2ccccc2n1', ['6', '16']], ['[4*]C[8*]', '[14*]c1ncn(C)n1', ['8', '14']], ['[14*]c1cc([16*])c2ccccc2n1', '[16*]c1cccnc1', ['14', '16']]] |
Cc1nnsc1CN1C[C@H]2CC[C@@H]1CN(Cc1ccc(F)cc1)C2 | {
"ESOL (logS)": -6.559817600000001,
"LogP": 3.0820200000000018,
"Molecular Weight": 346.475,
"QED": 0.8515814352772411
} | C18H23FN4S | ['[14*]c1snnc1C', '[4*]C[8*]', '[5*]N1C[C@@H]2CC[C@H](C1)N([5*])C2', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[4*]C[8*]', '[5*]N1C[C@@H]2CC[C@H](C1)N([5*])C2', ['4', '5']], ['[4*]C[8*]', '[5*]N1C[C@@H]2CC[C@H](C1)N([5*])C2', ['4', '5']], ['[4*]C[8*]', '[14*]c1snnc1C', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CC1(C(=O)NCc2ccco2)Cc2ccccc2C(=O)O1 | {
"ESOL (logS)": -4.8014418,
"LogP": 2.0675999999999997,
"Molecular Weight": 285.29900000000004,
"QED": 0.8765071268467087
} | C16H15NO4 | ['[13*]C1(C)Cc2ccccc2C(=O)O1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*]C1(C)Cc2ccccc2C(=O)O1', ['6', '13']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
CC1CN(C(=O)c2cccc(-n3cccc3)c2)C(C)CO1 | {
"ESOL (logS)": -4.602846800000001,
"LogP": 2.726700000000001,
"Molecular Weight": 284.35900000000004,
"QED": 0.8495515280467479
} | C17H20N2O2 | ['[5*]N1CC(C)OCC1C', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[9*]n1cccc1'] | [['[1*]C([6*])=O', '[5*]N1CC(C)OCC1C', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[9*]n1cccc1', '[16*]c1cccc([16*])c1', ['9', '16']]] |
CCc1cccc(C)c1NC(=O)CS(=O)(=O)c1nccs1 | {
"ESOL (logS)": -6.684029000000001,
"LogP": 2.4263200000000005,
"Molecular Weight": 324.42699999999996,
"QED": 0.9162112360371379
} | C14H16N2O3S2 | ['[8*]CC', '[16*]c1cccc(C)c1[16*]', '[5*]N[5*]', '[1*]C(=O)CS(=O)(=O)c1nccs1'] | [['[1*]C(=O)CS(=O)(=O)c1nccs1', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1[16*]', ['5', '16']], ['[8*]CC', '[16*]c1cccc(C)c1[16*]', ['8', '16']]] |
Cc1ncc(CNC(=O)COc2cccc(C(N)=O)c2)s1 | {
"ESOL (logS)": -6.495966399999999,
"LogP": 1.24562,
"Molecular Weight": 305.359,
"QED": 0.8393669240083956
} | C14H15N3O3S | ['[14*]c1cnc(C)s1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[6*]C(N)=O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cnc(C)s1', ['8', '14']]] |
CCOc1cc(CNC(=O)c2cccc(C)n2)ccc1OC(F)F | {
"ESOL (logS)": -8.866971200000002,
"LogP": 3.320120000000002,
"Molecular Weight": 336.338,
"QED": 0.8425125379023587
} | C17H18F2N2O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccc(C)n1', '[3*]OC(F)F'] | [['[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(F)F', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cccc(C)n1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc([... |
C=C1/C=C(\C)[C@@H](C)C[C@H](O)CC(=O)[C@H](O)[C@@H](O)[C@H](C)C[C@H](C)OC(=O)[C@@H](C)[C@@H](O)CCCC[C@@H]2O[C@H]2C[C@H](C)C1 | {
"ESOL (logS)": -5.251859200000004,
"LogP": 4.269600000000003,
"Molecular Weight": 566.7760000000003,
"QED": 0.25208541444320026
} | C32H54O8 | ['C=C1/C=C(\\C)[C@@H](C)C[C@H](O)CC(=O)[C@H](O)[C@@H](O)[C@H](C)C[C@H](C)OC(=O)[C@@H](C)[C@@H](O)CCCC[C@@H]2O[C@H]2C[C@H](C)C1'] | [] |
CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1ccc(C)s1 | {
"ESOL (logS)": -5.4989524,
"LogP": 2.910820000000001,
"Molecular Weight": 333.409,
"QED": 0.8605531802886983
} | C17H19NO4S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C1=C(N)OC2=C(C(=O)CCC2)C1[15*]', '[14*]c1ccc(C)s1'] | [['[1*]C(=O)C1=C(N)OC2=C(C(=O)CCC2)C1[15*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[14*]c1ccc(C)s1', '[1*]C(=O)C1=C(N)OC2=C(C(=O)CCC2)C1[15*]', ['14', '15']]] |
CCN1C(=O)C(CC(=O)Nc2ccc(OC)cc2)N(Cc2ccco2)C1=S | {
"ESOL (logS)": -8.686056200000001,
"LogP": 2.6346000000000007,
"Molecular Weight": 387.4610000000001,
"QED": 0.736452426239571
} | C19H21N3O4S | ['[8*]CC', '[5*]N1C(=S)N([10*])C(=O)C1[13*]', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]OC', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N1C(=S)N([10*])C(=O)C1[13*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]CC', '[5*]N1C(=S)N([10*])C(=O)C1[13*]', ['8', '10']], ['[1*]C(=O)C[8*]', '[5*]N1C(=S)N([10*])C(=O)C1[13*]... |
CCOC(=O)c1c(C)n(Cc2ccccc2)c(=O)c2ccccc2c(=O)c2c(=O)ccc(=O)c1=2 | {
"ESOL (logS)": -6.636278200000001,
"LogP": 2.3403,
"Molecular Weight": 455.46600000000024,
"QED": 0.43820308179239964
} | C27H21NO6 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1c(C)c([16*])c2c(=O)ccc(=O)c=2c(=O)c2ccccc2c1=O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[9*]n1c(C)c([16*])c2c(=O)ccc(=O)c=2c(=O)c2ccccc2c1=O', ['6', '16']], ['[8*]C[8*]', '[9*]n1c(C)c([16*])c2c(=O)ccc(=O)c=2c(=O)c2ccccc2c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1cc(CNC(=O)CCNNC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)Cc2cccc(Oc3ccccc3)c2)cc(OC)c1OC | {
"ESOL (logS)": -20.994691400000004,
"LogP": 4.554300000000005,
"Molecular Weight": 721.8520000000003,
"QED": 0.08226633527317183
} | C38H51N5O9 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)CCNNC(=O)C([4*])CCCC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[16*]c1ccccc1', '[3*]OC', '[3*]OC'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CCNNC(=O)C([4*])CCCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[... |
O=C(Cc1cccnc1)Nc1cc(CCc2ccccc2)n[nH]1 | {
"ESOL (logS)": -7.595280799999999,
"LogP": 2.7711000000000006,
"Molecular Weight": 306.36899999999997,
"QED": 0.7354039234715889
} | C18H18N4O | ['[1*]C(=O)C[8*]', '[16*]c1cccnc1', '[5*]N[5*]', '[14*]c1cc([14*])[nH]n1', '[8*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])[nH]n1', ['5', '14']], ['[8*]CC[8*]', '[14*]c1cc([14*])[nH]n1', ['8', '14']], ['[1*]C(=O)C[8*]', '[16*]c1cccnc1', ['8', '16']], ['[8*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC1(c2ccc(NS(C)(=O)=O)cc2)NC(=O)N(CC(=O)c2ccc(F)cc2F)C1=O | {
"ESOL (logS)": -7.7813348,
"LogP": 1.9862000000000002,
"Molecular Weight": 437.4240000000002,
"QED": 0.5302077187411826
} | C19H17F2N3O5S | ['[10*]N1C(=O)NC([13*])(C)C1=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[12*]S(C)(=O)=O', '[6*]C(=O)C[8*]', '[16*]c1ccc(F)cc1F'] | [['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(=O)C[8*]', '[16*]c1ccc(F)cc1F', ['6', '16']], ['[6*]C(=O)C[8*]', '[10*]N1C(=O)NC([13*])(C)C1=O', ['8', '10']], ['[10*]N1C(=O)NC([13*])(C)C1=O', '[16*]c1ccc([16*])cc1', ['13', '16']]] |
CCOC(=O)c1sc2c(c1N)c1c(c3nncn32)CCCC1 | {
"ESOL (logS)": -4.380064200000001,
"LogP": 2.5817000000000005,
"Molecular Weight": 316.38600000000014,
"QED": 0.734774454185699
} | C15H16N4O2S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1sc2c(c1N)c1c(c3nncn32)CCCC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1sc2c(c1N)c1c(c3nncn32)CCCC1', ['6', '14']]] |
CC(NC(=O)c1ccc(CS(=O)(=O)Cc2ccccc2F)o1)c1ccc2c(c1)OCCO2 | {
"ESOL (logS)": -9.798286000000003,
"LogP": 3.795900000000003,
"Molecular Weight": 459.49500000000023,
"QED": 0.5776654551466516
} | C23H22FNO6S | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([14*])o1', '[8*]CS(=O)(=O)C[8*]', '[16*]c1ccccc1F', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[8*]CS(=O)(=O)C[8*]', '[14*]c1ccc([14*])o1', ['8', '14']], ['[4*]C([8*])C', '[16*]c1ccc2c(c1)OCCO2', ['8', '16']], ['[8*]CS(=O)(=O)C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
CCNC(=O)C1CN(c2ncnc3c2nnn3CC)C1 | {
"ESOL (logS)": -3.8614642000000003,
"LogP": -0.1865000000000001,
"Molecular Weight": 275.31600000000003,
"QED": 0.8319208133561966
} | C12H17N7O | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CC([15*])C1', '[9*]n1nnc2c([14*])ncnc21', '[8*]CC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N1CC([15*])C1', '[9*]n1nnc2c([14*])ncnc21', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CC([15*])C1', ['6', '15']], ['[8*]CC', '[9*]n1nnc2c([14*])ncnc21', ['8', '9']]] |
CCc1onc(C)c1NC(=O)COc1cccc(OC)c1 | {
"ESOL (logS)": -7.3040354,
"LogP": 2.5715200000000005,
"Molecular Weight": 290.319,
"QED": 0.8847456901650519
} | C15H18N2O4 | ['[8*]CC', '[14*]c1onc(C)c1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1onc(C)c1[16*]', ['5', '16']], ['[8*]CC', '[14*]c1onc(C)c1[16*]', ['8', '14']]] |
N#CC1(C(=O)NCC2(C(N)=O)CCOCC2)CCCCC1 | {
"ESOL (logS)": -4.763906799999999,
"LogP": 0.858779999999999,
"Molecular Weight": 293.367,
"QED": 0.8014402110612575
} | C15H23N3O3 | ['[15*]C1(C#N)CCCCC1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1([15*])CCOCC1', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1(C#N)CCCCC1', ['6', '15']], ['[6*]C(N)=O', '[15*]C1([15*])CCOCC1', ['6', '15']], ['[4*]C[8*]', '[15*]C1([15*])CCOCC1', ['8', '15']]] |
CN(C)C(=O)N1CC2CCC(C1)N(C(=O)c1sccc1Cl)C2 | {
"ESOL (logS)": -4.1518418000000015,
"LogP": 2.6195000000000013,
"Molecular Weight": 341.86400000000003,
"QED": 0.7877764343921178
} | C15H20ClN3O2S | ['[5*]N(C)C', '[1*]C([1*])=O', '[5*]N1CC2CCC(C1)N([5*])C2', '[1*]C([6*])=O', '[14*]c1sccc1Cl'] | [['[1*]C([1*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CC2CCC(C1)N([5*])C2', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CC2CCC(C1)N([5*])C2', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1sccc1Cl', ['6', '14']]] |
COCC(=O)N1CCC(Oc2ccc(C(=O)NCc3cc(C)n(C)n3)cc2)CC1 | {
"ESOL (logS)": -8.0960434,
"LogP": 1.6747199999999987,
"Molecular Weight": 400.4790000000002,
"QED": 0.7642598360891716
} | C21H28N4O4 | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc(C)n(C)n1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*]... |
COC(=O)C1=C(C)C(c2cccs2)NC(=O)N1C | {
"ESOL (logS)": -3.8326524,
"LogP": 1.8912,
"Molecular Weight": 266.32200000000006,
"QED": 0.8315818263248298
} | C12H14N2O3S | ['[3*]OC', '[1*]C(=O)C1=C(C)C([13*])NC(=O)N1C', '[14*]c1cccs1'] | [['[1*]C(=O)C1=C(C)C([13*])NC(=O)N1C', '[3*]OC', ['1', '3']], ['[1*]C(=O)C1=C(C)C([13*])NC(=O)N1C', '[14*]c1cccs1', ['13', '14']]] |
CSc1cccc(-c2nc(N)nc(N)n2)c1 | {
"ESOL (logS)": -3.1361469999999994,
"LogP": 1.4248999999999998,
"Molecular Weight": 233.29999999999995,
"QED": 0.7623122028296593
} | C10H11N5S | ['[11*]SC', '[16*]c1cccc([16*])c1', '[14*]c1nc(N)nc(N)n1'] | [['[11*]SC', '[16*]c1cccc([16*])c1', ['11', '16']], ['[14*]c1nc(N)nc(N)n1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
O=C(OCn1nnc2ccccc2c1=O)c1ccccc1C(F)(F)F | {
"ESOL (logS)": -5.483085600000001,
"LogP": 2.6248000000000014,
"Molecular Weight": 349.26800000000003,
"QED": 0.6797905240602451
} | C16H10F3N3O3 | ['[1*]C([6*])=O', '[3*]OC[8*]', '[9*]n1nnc2ccccc2c1=O', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[3*]OC[8*]', ['1', '3']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[3*]OC[8*]', '[9*]n1nnc2ccccc2c1=O', ['8', '9']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']]] |
Cc1ccc(/C(=N/O)N2CCCCCC2)c(OCc2ccccn2)n1 | {
"ESOL (logS)": -6.641414000000001,
"LogP": 3.375820000000002,
"Molecular Weight": 340.42699999999996,
"QED": 0.39979732393074535
} | C19H24N4O2 | ['[14*]c1nc(C)ccc1/C(=N/O)N1CCCCCC1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc(C)ccc1/C(=N/O)N1CCCCCC1', ['3', '14']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
CCSc1ccnc(C[S+]([O-])c2nc3ccccc3n2C(=O)OC(C)(C)C(Cl)(Cl)Cl)c1C | {
"ESOL (logS)": -11.099094200000003,
"LogP": 6.293020000000004,
"Molecular Weight": 534.9180000000001,
"QED": 0.20988298563600657
} | C21H22Cl3N3O3S2 | ['[4*]CC', '[11*]S[11*]', '[14*]c1nccc([16*])c1C', '[1*]C(=O)n1c([S+]([O-])C[8*])nc2ccccc21', '[3*]O[3*]', '[4*]C(C)(C)C(Cl)(Cl)Cl'] | [['[1*]C(=O)n1c([S+]([O-])C[8*])nc2ccccc21', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)(C)C(Cl)(Cl)Cl', ['3', '4']], ['[4*]CC', '[11*]S[11*]', ['4', '11']], ['[1*]C(=O)n1c([S+]([O-])C[8*])nc2ccccc21', '[14*]c1nccc([16*])c1C', ['8', '14']], ['[11*]S[11*]', '[14*]c1nccc([16*])c1C', ['11', '16']]] |
Cc1cc(CN(C)C(=O)c2ccc3ccccc3n2)no1 | {
"ESOL (logS)": -5.3063076,
"LogP": 2.803420000000001,
"Molecular Weight": 281.31500000000005,
"QED": 0.7403745846590142
} | C16H15N3O2 | ['[14*]c1cc(C)on1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[14*]c1ccc2ccccc2n1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc2ccccc2n1', ['6', '14']], ['[4*]C[8*]', '[14*]c1cc(C)on1', ['8', '14']]] |
COc1ccccc1OCc1cc(C(=O)N2CCOCC2CO)n[nH]1 | {
"ESOL (logS)": -6.4289781999999995,
"LogP": 0.8305999999999998,
"Molecular Weight": 347.37100000000004,
"QED": 0.8033969069537206
} | C17H21N3O5 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1cc([14*])[nH]n1', '[1*]C([6*])=O', '[5*]N1CCOCC1[13*]', '[8*]CO'] | [['[1*]C([6*])=O', '[5*]N1CCOCC1[13*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[8*]CO', '[5*]N1CCOCC1[13*]', ['8', '13']], ['[4*]C[8*]', '[14*]c1cc([... |
O=C(Cc1csc(-c2ccoc2)n1)N1CCSC2(CCCCC2)C1 | {
"ESOL (logS)": -6.638681000000003,
"LogP": 4.223900000000003,
"Molecular Weight": 362.52000000000027,
"QED": 0.8198794221306968
} | C18H22N2O2S2 | ['[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', '[16*]c1ccoc1', '[5*]N1CCSC2(CCCCC2)C1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCSC2(CCCCC2)C1', ['1', '5']], ['[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccoc1', ['14', '16']]] |
NCCCNCCCCNCCCNC(=O)CCC(=O)N1C/C(=C/c2ccc(O)c(O)c2)C(=O)/C(=C/c2ccc(O)c(O)c2)C1 | {
"ESOL (logS)": -16.3479162,
"LogP": 1.9820000000000013,
"Molecular Weight": 623.7510000000002,
"QED": 0.07327221070828932
} | C33H45N5O7 | ['[4*]CCCN', '[5*]N[5*]', '[4*]CCCC[4*]', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C(=O)CCC([1*])=O', '[5*]N1CC(=[7*])C(=O)C(=[7*])C1', '[7*]=Cc1ccc(O)c(O)c1', '[7*]=Cc1ccc(O)c(O)c1'] | [['[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC([1*])=O', '[5*]N1CC(=[7*])C(=O)C(=[7*])C1', ['1', '5']], ['[4*]CCCN', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ... |
CCOC(=O)CCCN1CCc2ccc(Cl)cc2C1 | {
"ESOL (logS)": -7.005136600000001,
"LogP": 3.041400000000001,
"Molecular Weight": 281.783,
"QED": 0.7771555335389304
} | C15H20ClNO2 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)CCC[4*]', '[5*]N1CCc2ccc(Cl)cc2C1'] | [['[1*]C(=O)CCC[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)CCC[4*]', '[5*]N1CCc2ccc(Cl)cc2C1', ['4', '5']]] |
Cn1cc(CC2CCN(C(=O)Nc3ccc4c(c3)COC4)C2)cn1 | {
"ESOL (logS)": -5.358164000000001,
"LogP": 2.546800000000001,
"Molecular Weight": 326.4000000000001,
"QED": 0.9428246245299738
} | C18H22N4O2 | ['[16*]c1cnn(C)c1', '[8*]C[8*]', '[5*]N1CCC([15*])C1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)COC2'] | [['[1*]C([1*])=O', '[5*]N1CCC([15*])C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)COC2', ['5', '16']], ['[8*]C[8*]', '[5*]N1CCC([15*])C1', ['8', '15']], ['[8*]C[8*]', '[16*]c1cnn(C)c1', ['8', '16']]] |
O=C1COc2cc(C(=O)Nc3ccc(OC(F)F)cc3)ccc2N1 | {
"ESOL (logS)": -6.285379600000001,
"LogP": 2.871200000000001,
"Molecular Weight": 334.27799999999996,
"QED": 0.9013204390214
} | C16H12F2N2O4 | ['[16*]c1ccc2c(c1)OCC(=O)N2', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]OC(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCC(=O)N2', ['6', '16']]] |
O=[N+]([O-])c1ccc(CN2CCCCCC2)s1 | {
"ESOL (logS)": -5.196382600000001,
"LogP": 3.032300000000002,
"Molecular Weight": 240.32799999999992,
"QED": 0.6023384128763363
} | C11H16N2O2S | ['[14*]c1ccc([N+](=O)[O-])s1', '[4*]C[8*]', '[5*]N1CCCCCC1'] | [['[4*]C[8*]', '[5*]N1CCCCCC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccc([N+](=O)[O-])s1', ['8', '14']]] |
Cc1cccc2c1OCCC(Cn1cc(COc3ccc4ccc(=O)oc4c3)nn1)=C2Cl | {
"ESOL (logS)": -8.831190400000004,
"LogP": 4.704520000000004,
"Molecular Weight": 449.8940000000001,
"QED": 0.41059849586399855
} | C24H20ClN3O4 | ['[8*]CC1=C(Cl)c2cccc(C)c2OCC1', '[9*]n1cc([14*])nn1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc2ccc(=O)oc2c1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2ccc(=O)oc2c1', ['3', '16']], ['[8*]CC1=C(Cl)c2cccc(C)c2OCC1', '[9*]n1cc([14*])nn1', ['8', '9']], ['[4*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '14']]] |
CCC(NC(=O)C1CCCC1)c1ccc(C)cc1 | {
"ESOL (logS)": -6.553356800000002,
"LogP": 3.752520000000003,
"Molecular Weight": 245.36599999999999,
"QED": 0.8596010023781965
} | C16H23NO | ['[4*]C([8*])CC', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCCC1', '[16*]c1ccc(C)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCCC1', ['6', '15']], ['[4*]C([8*])CC', '[16*]c1ccc(C)cc1', ['8', '16']]] |
O=C(OCC(=O)N1CCCCC1)c1n[nH]c2ccccc12 | {
"ESOL (logS)": -4.602663799999999,
"LogP": 1.7321999999999993,
"Molecular Weight": 287.319,
"QED": 0.8723460863568567
} | C15H17N3O3 | ['[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CCCCC1', '[14*]c1n[nH]c2ccccc12'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N1CCCCC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1n[nH]c2ccccc12', ['6', '14']]] |
O=C(NCc1ccncc1)c1cccc(Oc2ccccc2)c1 | {
"ESOL (logS)": -7.559420800000002,
"LogP": 3.8039000000000023,
"Molecular Weight": 304.349,
"QED": 0.7796625278213944
} | C19H16N2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccncc1', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']]] |
CC(CO)NC(=O)c1ccc(-c2ccc(Cl)cc2Cl)o1 | {
"ESOL (logS)": -6.537161600000001,
"LogP": 3.3640000000000017,
"Molecular Weight": 314.168,
"QED": 0.9093677145023796
} | C14H13Cl2NO3 | ['[4*]C(C)CO', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([14*])o1', '[16*]c1ccc(Cl)cc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CO', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[14*]c1ccc([14*])o1', '[16*]c1ccc(Cl)cc1Cl', ['14', '16']]] |
CCN(Cc1nonc1C)C(=O)c1cc(C2CC2)nc2onc(C)c12 | {
"ESOL (logS)": -6.934774400000001,
"LogP": 2.762340000000001,
"Molecular Weight": 341.3710000000001,
"QED": 0.7033606201689697
} | C17H19N5O3 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1nonc1C', '[1*]C([6*])=O', '[14*]c1cc([16*])c2c(C)noc2n1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c2c(C)noc2n1', ['6', '16']], ['[4*]C[8*]', '[14*]c1nonc1C', ['8', '14']], ['[14*]c1cc([16*])c2c(C)noc2n1', '[15*]C1CC1', ['14', '15']]] |
O=C(Nc1ccc(Cl)cc1)c1ccc(F)cc1-n1cnnn1 | {
"ESOL (logS)": -5.3392812,
"LogP": 2.7071000000000005,
"Molecular Weight": 317.711,
"QED": 0.8058264362614609
} | C14H9ClFN5O | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1', '[16*]c1ccc(F)cc1[16*]', '[9*]n1cnnn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1[16*]', ['6', '16']], ['[9*]n1cnnn1', '[16*]c1ccc(F)cc1[16*]', ['9', '16']]] |
O=S(=O)(Nc1ccc2c[nH]nc2c1)c1ccc(C(F)(F)F)cc1 | {
"ESOL (logS)": -5.977121800000001,
"LogP": 3.382500000000001,
"Molecular Weight": 341.314,
"QED": 0.7667789498814368
} | C14H10F3N3O2S | ['[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[16*]c1ccc2c[nH]nc2c1', '[8*]C(F)(F)F'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc2c[nH]nc2c1', ['5', '16']], ['[8*]C(F)(F)F', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['8', '16']]] |
Cc1nc2sc3c(NCc4ccco4)nn(C)c3c2c(C)c1Cl | {
"ESOL (logS)": -6.6831808000000015,
"LogP": 4.658340000000003,
"Molecular Weight": 346.8430000000001,
"QED": 0.5858992342540913
} | C16H15ClN4OS | ['[14*]c1nn(C)c2c1sc1nc(C)c(Cl)c(C)c12', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nn(C)c2c1sc1nc(C)c(Cl)c(C)c12', ['5', '14']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
COc1ccc(C(C)N(C)C(=O)CC2OC(=O)c3ccccc32)cc1 | {
"ESOL (logS)": -7.595556200000002,
"LogP": 3.5164000000000026,
"Molecular Weight": 339.391,
"QED": 0.7823120427871323
} | C20H21NO4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C([8*])C', '[5*]N([5*])C', '[1*]C(=O)CC1OC(=O)c2ccccc21'] | [['[1*]C(=O)CC1OC(=O)c2ccccc21', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C([8*])C', '[5*]N([5*])C', ['4', '5']], ['[4*]C([8*])C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=C(NO)C(CCn1nnc2ccccc2c1=O)COc1ccc(-c2ccc(Cl)cc2)cc1 | {
"ESOL (logS)": -10.381073800000003,
"LogP": 3.702600000000002,
"Molecular Weight": 464.9090000000002,
"QED": 0.30398092434031776
} | C24H21ClN4O4 | ['[4*]CC(CC[8*])C(=O)NO', '[9*]n1nnc2ccccc2c1=O', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccc(Cl)cc1'] | [['[3*]O[3*]', '[4*]CC(CC[8*])C(=O)NO', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC(CC[8*])C(=O)NO', '[9*]n1nnc2ccccc2c1=O', ['8', '9']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccc(Cl)cc1', ['16', '16']]] |
CCc1c(C(=O)Nc2cnc3[nH]nc(C)c3c2)cnn1CC(C)C | {
"ESOL (logS)": -6.949822400000002,
"LogP": 2.9335200000000015,
"Molecular Weight": 326.40400000000005,
"QED": 0.7542623122254039
} | C17H22N6O | ['[8*]CC', '[9*]n1ncc([16*])c1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cnc2[nH]nc(C)c2c1', '[8*]CC(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cnc2[nH]nc(C)c2c1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1[14*]', ['6', '16']], ['[8*]CC(C)C', '[9*]n1ncc([16*])c1[14*]', ['8', '9']], ['[8*]CC', '[9*]n1ncc([16*])c1[14*]', ['8', '14']]] |
NS(=O)(=O)c1cc(-c2ccc(CSCc3ccc(C(F)(F)P(=O)(O)O)c(Br)c3)cc2)ccc1Br | {
"ESOL (logS)": -13.270623800000003,
"LogP": 6.186400000000005,
"Molecular Weight": 657.2890000000001,
"QED": 0.24917017273848957
} | C21H18Br2F2NO5PS2 | ['[16*]c1ccc(Br)c(S(N)(=O)=O)c1', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccc([16*])c(Br)c1', '[8*]C(F)(F)P(=O)(O)O'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])c(Br)c1', ['8', '16']], ['[8*]C(F)(F)P(=O)(O)O', '[16*]c1ccc([16*])c(Br)c1', ['8', '16']], ['[16*]c1ccc(Br)c(S(N)(=O)=O)c1', '[16*]c1ccc([16*])cc1', ... |
COc1cccc(-c2nc(CN3CC(C)CC(C)C3)co2)c1 | {
"ESOL (logS)": -6.810195400000001,
"LogP": 3.8281000000000027,
"Molecular Weight": 300.40200000000004,
"QED": 0.8599451636243778
} | C18H24N2O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[14*]c1coc([14*])n1', '[4*]C[8*]', '[5*]N1CC(C)CC(C)C1'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CC(C)CC(C)C1', ['4', '5']], ['[4*]C[8*]', '[14*]c1coc([14*])n1', ['8', '14']], ['[14*]c1coc([14*])n1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
COC(=O)c1ccccc1CN(C)Cc1nc(C)cs1 | {
"ESOL (logS)": -6.818581200000001,
"LogP": 2.870120000000002,
"Molecular Weight": 290.3879999999999,
"QED": 0.7941538446500939
} | C15H18N2O2S | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1nc(C)cs1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[14*]c1nc(C)cs1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
Cn1c(S(=O)(=O)Cc2ccccc2)nc(-c2ccccc2)c1-c1ccccc1 | {
"ESOL (logS)": -8.663290400000003,
"LogP": 4.728000000000004,
"Molecular Weight": 388.49200000000013,
"QED": 0.49667605706689566
} | C23H20N2O2S | ['[8*]CS(=O)(=O)c1nc([14*])c([14*])n1C', '[16*]c1ccccc1', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[8*]CS(=O)(=O)c1nc([14*])c([14*])n1C', '[16*]c1ccccc1', ['8', '16']], ['[8*]CS(=O)(=O)c1nc([14*])c([14*])n1C', '[16*]c1ccccc1', ['14', '16']], ['[8*]CS(=O)(=O)c1nc([14*])c([14*])n1C', '[16*]c1ccccc1', ['14', '16']]] |
CC1=CC(C)=NC1C(=O)N1CCC(=O)N(CC(C)C)CC1 | {
"ESOL (logS)": -4.60905,
"LogP": 1.4927,
"Molecular Weight": 291.39500000000004,
"QED": 0.790887630878076
} | C16H25N3O2 | ['[13*]C1N=C(C)C=C1C', '[1*]C([6*])=O', '[5*]N1CCC(=O)N([10*])CC1', '[8*]CC(C)C'] | [['[1*]C([6*])=O', '[5*]N1CCC(=O)N([10*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[13*]C1N=C(C)C=C1C', ['6', '13']], ['[8*]CC(C)C', '[5*]N1CCC(=O)N([10*])CC1', ['8', '10']]] |
CCCCNCCOc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1 | {
"ESOL (logS)": -13.354499800000005,
"LogP": 6.179200000000006,
"Molecular Weight": 411.5490000000001,
"QED": 0.30643168143020677
} | C27H29N3O | ['[4*]CCCC', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[14*]c1nc([14*])c([14*])[nH]1', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[14*]c1nc([14*])c([14*])[nH]1', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[14*]c1nc([14*])c([14*])[nH]1', '[16*]c1ccccc1', ['14', '16']], ['[14*]... |
Cc1cccc(C)c1NC(=O)CSc1nc2ccc(N)cc2s1 | {
"ESOL (logS)": -7.1300256000000015,
"LogP": 4.226140000000002,
"Molecular Weight": 343.4770000000001,
"QED": 0.5494506572926285
} | C17H17N3OS2 | ['[16*]c1c(C)cccc1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nc2ccc(N)cc2s1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1c(C)cccc1C', ['5', '16']], ['[11*]S[11*]', '[14*]c1nc2ccc(N)cc2s1', ['11', '14']]] |
CC1=[N+](C)CCN1C | {
"ESOL (logS)": -0.47101579999999993,
"LogP": -0.007500000000000062,
"Molecular Weight": 113.184,
"QED": 0.4004824857605718
} | C6H13N2+ | ['CC1=[N+](C)CCN1C'] | [] |
O=c1cc(CS(=O)(=O)c2ccccc2)c2ccccc2o1 | {
"ESOL (logS)": -5.401224000000001,
"LogP": 2.7669000000000015,
"Molecular Weight": 300.3350000000001,
"QED": 0.6976709334490983
} | C16H12O4S | ['[16*]c1cc(=O)oc2ccccc12', '[8*]CS(=O)(=O)c1ccccc1'] | [['[8*]CS(=O)(=O)c1ccccc1', '[16*]c1cc(=O)oc2ccccc12', ['8', '16']]] |
Cc1n[nH]c(C)c1NS(=O)(=O)c1ccccc1C#N | {
"ESOL (logS)": -4.4475728,
"LogP": 1.69902,
"Molecular Weight": 276.321,
"QED": 0.890815689898052
} | C12H12N4O2S | ['[16*]c1c(C)n[nH]c1C', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1C#N'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1C#N', ['5', '12']], ['[5*]N[5*]', '[16*]c1c(C)n[nH]c1C', ['5', '16']]] |
Cc1cc(F)ccc1S(=O)(=O)N1CCCC(=O)C1 | {
"ESOL (logS)": -3.7414042,
"LogP": 1.4877200000000002,
"Molecular Weight": 271.313,
"QED": 0.8185400486851999
} | C12H14FNO3S | ['[12*]S(=O)(=O)c1ccc(F)cc1C', '[5*]N1CCCC(=O)C1'] | [['[5*]N1CCCC(=O)C1', '[12*]S(=O)(=O)c1ccc(F)cc1C', ['5', '12']]] |
CCN(C(=O)CN(C)c1ncnc2[nH]cnc12)c1ccccc1 | {
"ESOL (logS)": -6.2288242,
"LogP": 1.8421999999999996,
"Molecular Weight": 310.36100000000005,
"QED": 0.7777947336767415
} | C16H18N6O | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[14*]c1ncnc2[nH]cnc12', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[14*]c1ncnc2[nH]cnc12', ['5', '14']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']]] |
Cc1cc(C(=O)NC2CCCC2)ccc1NC(=O)c1cnccn1 | {
"ESOL (logS)": -6.122304400000001,
"LogP": 2.709720000000001,
"Molecular Weight": 324.384,
"QED": 0.9054689004308731
} | C18H20N4O2 | ['[16*]c1ccc([16*])c(C)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCC1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cnccn1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(C)c1', ['6', '16']]] |
O=C1O[C@](OC2CCCC2)(c2ccccc2)c2ccccc21 | {
"ESOL (logS)": -6.217869000000002,
"LogP": 4.017300000000003,
"Molecular Weight": 294.35,
"QED": 0.802125112935855
} | C19H18O3 | ['[4*][C@]1(c2ccccc2)OC(=O)c2ccccc21', '[3*]O[3*]', '[15*]C1CCCC1'] | [['[3*]O[3*]', '[4*][C@]1(c2ccccc2)OC(=O)c2ccccc21', ['3', '4']], ['[3*]O[3*]', '[15*]C1CCCC1', ['3', '15']]] |
COc1ccc(C(=O)Nc2ccccc2-n2nc(C)cc2C)cn1 | {
"ESOL (logS)": -6.3840568000000015,
"LogP": 3.1450400000000016,
"Molecular Weight": 322.36800000000005,
"QED": 0.8009554033298437
} | C18H18N4O2 | ['[3*]OC', '[14*]c1ccc([16*])cn1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[9*]n1nc(C)cc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[9*]n1nc(C)cc1C', '[16*]c1ccccc1[16*]', ['9', '16']]] |
CN(C)S(=O)(=O)c1ccccc1CNC(=O)c1ccc(=O)n(C)c1 | {
"ESOL (logS)": -5.666682400000001,
"LogP": 0.5656000000000001,
"Molecular Weight": 349.4120000000001,
"QED": 0.8544790800150314
} | C16H19N3O4S | ['[5*]N(C)C', '[12*]S(=O)(=O)c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(=O)n(C)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N(C)C', '[12*]S(=O)(=O)c1ccccc1[16*]', ['5', '12']], ['[1*]C([6*])=O', '[16*]c1ccc(=O)n(C)c1', ['6', '16']], ['[4*]C[8*]', '[12*]S(=O)(=O)c1ccccc1[16*]', ['8', '16']]] |
CCCCCNC(=O)C1CC(=O)OC12CCCCC2 | {
"ESOL (logS)": -6.5457318,
"LogP": 2.5588000000000006,
"Molecular Weight": 267.3689999999999,
"QED": 0.6149853976725743
} | C15H25NO3 | ['[4*]CCCCC', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC(=O)OC12CCCCC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC(=O)OC12CCCCC2', ['6', '15']]] |
CCOC(=O)C(C)(C)N(C)Cc1cccc(-c2cccnc2)c1 | {
"ESOL (logS)": -8.171883600000001,
"LogP": 3.5221000000000027,
"Molecular Weight": 312.413,
"QED": 0.7654364388437506
} | C19H24N2O2 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C([4*])(C)C', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[16*]c1cccnc1'] | [['[1*]C(=O)C([4*])(C)C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C([4*])(C)C', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[16*]c1cccc([16*])c1', '[16*]c1cccnc1', ['16', '16']]] |
COCCn1ccnc1C1CCCN(c2cnccn2)C1 | {
"ESOL (logS)": -5.998880400000001,
"LogP": 1.7034999999999998,
"Molecular Weight": 287.367,
"QED": 0.8375780829488959
} | C15H21N5O | ['[3*]OC', '[4*]CC[8*]', '[9*]n1ccnc1[14*]', '[5*]N1CCCC([15*])C1', '[14*]c1cnccn1'] | [['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[5*]N1CCCC([15*])C1', '[14*]c1cnccn1', ['5', '14']], ['[4*]CC[8*]', '[9*]n1ccnc1[14*]', ['8', '9']], ['[9*]n1ccnc1[14*]', '[5*]N1CCCC([15*])C1', ['14', '15']]] |
COc1ccc(CN2CC[NH+](Cc3cccc(C)c3)CC2)c(OC)c1OC | {
"ESOL (logS)": -8.2038638,
"LogP": 1.92152,
"Molecular Weight": 371.5010000000002,
"QED": 0.8066895690259297
} | C22H31N2O3+ | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1[16*]', '[4*]C[8*]', '[5*]N1CC[NH+]([5*])CC1', '[4*]C[8*]', '[16*]c1cccc(C)c1', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N1CC[NH+]([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CC[NH+]([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*... |
CNC(=O)c1cc(C(=O)NCCC2CCOCC2)cn(Cc2ccccc2)c1=O | {
"ESOL (logS)": -8.158045999999999,
"LogP": 1.8026999999999986,
"Molecular Weight": 397.475,
"QED": 0.7456445322549717
} | C22H27N3O4 | ['[5*]NC', '[1*]C([6*])=O', '[9*]n1cc([16*])cc([16*])c1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[15*]C1CCOCC1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cc([16*])cc([16*])c1=O', ['6', '16']], ['[1*]C([6*])=O', '[9*]n1cc([16*])cc([16*])c1=O', ['6', '16']], ['[8*]C[8*]', '[9*]n1cc([16*])cc([16*])c1=O', ['8', '9']], ['[4*]... |
CN(C)c1ccc(-c2ccc3nnc(N)n3n2)cc1 | {
"ESOL (logS)": -3.3415264,
"LogP": 1.4394999999999998,
"Molecular Weight": 254.297,
"QED": 0.748811292122219
} | C13H14N6 | ['[5*]N(C)C', '[16*]c1ccc([16*])cc1', '[14*]c1ccc2nnc(N)n2n1'] | [['[5*]N(C)C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[14*]c1ccc2nnc(N)n2n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CC(C)CNC(=O)NC(C(F)(F)F)C(F)(F)F | {
"ESOL (logS)": -5.046270999999999,
"LogP": 2.4348,
"Molecular Weight": 266.18499999999995,
"QED": 0.7567318783500804
} | C8H12F6N2O | ['[4*]CC(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C(C(F)(F)F)C(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C(C(F)(F)F)C(F)(F)F', '[5*]N[5*]', ['4', '5']]] |
COc1cccc(OC)c1C(=O)Nc1ccc(Cl)c(C(N)=O)c1 | {
"ESOL (logS)": -6.925797800000001,
"LogP": 2.7084,
"Molecular Weight": 334.7590000000001,
"QED": 0.8791581000510795
} | C16H15ClN2O4 | ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', '[3*]OC', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1[16*]', ['6', '16']], ['[6*]C(N)=O', '[16*]c1ccc(Cl)c([16*])c1', ['6', '... |
N=C(N)Nc1nc(-c2cccc(CC(=N)NS(N)(=O)=O)n2)cs1 | {
"ESOL (logS)": -4.768114400000001,
"LogP": -0.17665999999999998,
"Molecular Weight": 354.4210000000001,
"QED": 0.31938256693712375
} | C11H14N8O2S2 | ['[5*]NC(=N)N', '[14*]c1csc([14*])n1', '[14*]c1cccc([14*])n1', '[8*]CC(=N)NS(N)(=O)=O'] | [['[5*]NC(=N)N', '[14*]c1csc([14*])n1', ['5', '14']], ['[8*]CC(=N)NS(N)(=O)=O', '[14*]c1cccc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[14*]c1cccc([14*])n1', ['14', '14']]] |
Nc1c(-c2ccsc2)cnc2nc(N3CCOCC3)nn12 | {
"ESOL (logS)": -3.4017586,
"LogP": 1.2715999999999994,
"Molecular Weight": 302.36300000000006,
"QED": 0.7675444984748845
} | C13H14N6OS | ['[14*]c1nc2ncc([16*])c(N)n2n1', '[16*]c1ccsc1', '[5*]N1CCOCC1'] | [['[5*]N1CCOCC1', '[14*]c1nc2ncc([16*])c(N)n2n1', ['5', '14']], ['[14*]c1nc2ncc([16*])c(N)n2n1', '[16*]c1ccsc1', ['16', '16']]] |
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)/C=C/c4ccc(Cl)cc4Cl)CC3)cc21 | {
"ESOL (logS)": -9.210231400000003,
"LogP": 4.527500000000004,
"Molecular Weight": 518.3720000000002,
"QED": 0.5024603058913182
} | C25H22Cl2FN3O4 | ['[8*]CC', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])cc21', '[6*]C(=O)O', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(Cl)cc1Cl'] | [['[1*]C(=O)C=[7*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])cc21', ['5', '16']], ['[6*]C(=O)O', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])cc21', ['6', '16']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(Cl)cc1Cl', ['7', '7']], ['[8*]CC', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])cc21', [... |
O=[N+]([O-])c1ccc(/C=N/Nc2ncnc3sc4c(c23)CCCC4)cc1 | {
"ESOL (logS)": -6.935432400000003,
"LogP": 3.9243000000000023,
"Molecular Weight": 353.4070000000002,
"QED": 0.4357103463041603
} | C17H15N5O2S | ['O=[N+]([O-])c1ccc(/C=N/Nc2ncnc3sc4c(c23)CCCC4)cc1'] | [] |
N#Cc1cccnc1NCC(CO)Cc1ccccc1 | {
"ESOL (logS)": -6.937777799999999,
"LogP": 2.21638,
"Molecular Weight": 267.332,
"QED": 0.8416728935877543
} | C16H17N3O | ['[14*]c1ncccc1C#N', '[5*]N[5*]', '[4*]CC(C[8*])CO', '[16*]c1ccccc1'] | [['[4*]CC(C[8*])CO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncccc1C#N', ['5', '14']], ['[4*]CC(C[8*])CO', '[16*]c1ccccc1', ['8', '16']]] |
Cc1nc(C2CCCN2CC(O)c2cccc(F)c2)no1 | {
"ESOL (logS)": -5.7144218,
"LogP": 2.387620000000001,
"Molecular Weight": 291.326,
"QED": 0.936810047526602
} | C15H18FN3O2 | ['[14*]c1noc(C)n1', '[5*]N1CCCC1[13*]', '[4*]CC([8*])O', '[16*]c1cccc(F)c1'] | [['[4*]CC([8*])O', '[5*]N1CCCC1[13*]', ['4', '5']], ['[4*]CC([8*])O', '[16*]c1cccc(F)c1', ['8', '16']], ['[5*]N1CCCC1[13*]', '[14*]c1noc(C)n1', ['13', '14']]] |
COc1ccc(OC)c(CNC(=O)c2ccc3c(c2)OCCCO3)c1 | {
"ESOL (logS)": -7.033862800000002,
"LogP": 2.7951000000000015,
"Molecular Weight": 343.37900000000013,
"QED": 0.9042270389290366
} | C19H21NO5 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCCCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCCCO2', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
CC(C)c1n[nH]c(C2CCCN2C(=O)NCc2cccc(F)c2)n1 | {
"ESOL (logS)": -6.486406000000001,
"LogP": 3.113900000000001,
"Molecular Weight": 331.395,
"QED": 0.9038318041339752
} | C17H22FN5O | ['[8*]C(C)C', '[14*]c1n[nH]c([14*])n1', '[5*]N1CCCC1[13*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(F)c1'] | [['[1*]C([1*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]C(C)C', '[14*]c1n[nH]c([14*])n1', ['8', '14']], ['[4*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']], ['[5*]N1CCCC1[13*]', '[14*]c1n[nH]c([14*])n1', ['13', '14']]] |
CCOP(=O)(c1ccccc1)c1ccc(Nc2cc(-c3cccc([N+](=O)[O-])c3)ncn2)cc1 | {
"ESOL (logS)": -11.274970000000003,
"LogP": 5.060800000000005,
"Molecular Weight": 460.4300000000002,
"QED": 0.22243043141645633
} | C24H21N4O4P | ['[4*]CC', '[3*]OP(=O)(c1ccccc1)c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1cc([14*])ncn1', '[16*]c1cccc([N+](=O)[O-])c1'] | [['[3*]OP(=O)(c1ccccc1)c1ccc([16*])cc1', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[5*]N[5*]', '[3*]OP(=O)(c1ccccc1)c1ccc([16*])cc1', ['5', '16']], ['[14*]c1cc([14*])ncn1', '[16*]c1cccc([N+](=O)[O-])c1', ['14', '16']]] |
CCc1onc(C)c1C(=O)N1CCCC(C(=O)NCC(F)(F)F)C1 | {
"ESOL (logS)": -5.931445,
"LogP": 2.07612,
"Molecular Weight": 347.33700000000005,
"QED": 0.9047791851427868
} | C15H20F3N3O3 | ['[8*]CC', '[14*]c1onc(C)c1[16*]', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[1*]C([6*])=O', '[14*]c1onc(C)c1[16*]', ['6', '16']], ['[8*]CC', '[14*]c1onc(C)c1[16*]', ['8', '14']]] |
CC(C)N(c1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(-c3ccccn3)cc2C(=O)O)c1F)C(C)C.O=C(O)C(F)(F)F | {
"ESOL (logS)": -15.201245300000007,
"LogP": 7.245170000000005,
"Molecular Weight": 675.6110000000004,
"QED": 0.07624203048937485
} | C32H30F5N5O6 | ['[4*]C(C)C', '[5*]N([5*])[5*]', '[14*]c1nc([14*])c(F)c([16*])c1F', '[3*]O[3*]', '[16*]c1cccc(C(=N)N)c1', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[14*]c1ccccn1', '[6*]C(=O)O', '[4*]C(C)C', 'O=C(O)C(F)(F)F'] | [['[3*]O[3*]', '[14*]c1nc([14*])c(F)c([16*])c1F', ['3', '14']], ['[3*]O[3*]', '[14*]c1nc([14*])c(F)c([16*])c1F', ['3', '14']], ['[3*]O[3*]', '[16*]c1cccc(C(=N)N)c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['... |
C=CCOCC(O)CN1CC(=O)NC1NCC | {
"ESOL (logS)": -6.031627400000001,
"LogP": -1.1251999999999982,
"Molecular Weight": 243.307,
"QED": 0.371685572237674
} | C11H21N3O3 | ['[4*]CC=C', '[3*]O[3*]', '[4*]CC(O)C[4*]', '[5*]N1CC(=O)NC1[13*]', '[5*]N[5*]', '[4*]CC'] | [['[3*]O[3*]', '[4*]CC=C', ['3', '4']], ['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[4*]CC(O)C[4*]', '[5*]N1CC(=O)NC1[13*]', ['4', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[5*]N1CC(=O)NC1[13*]', ['5', '13']]] |
O=C(CN1C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc21)NC1CCCCCCC1 | {
"ESOL (logS)": -7.459480600000003,
"LogP": 2.4255999999999993,
"Molecular Weight": 449.57300000000043,
"QED": 0.7448468609303596
} | C22H31N3O5S | ['[1*]C(=O)CN1C(=O)COc2ccc(S([12*])(=O)=O)cc21', '[5*]N1CCCC1', '[5*]N[5*]', '[15*]C1CCCCCCC1'] | [['[1*]C(=O)CN1C(=O)COc2ccc(S([12*])(=O)=O)cc21', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCCC1', '[1*]C(=O)CN1C(=O)COc2ccc(S([12*])(=O)=O)cc21', ['5', '12']], ['[5*]N[5*]', '[15*]C1CCCCCCC1', ['5', '15']]] |
CC(=O)c1ccc(NC(=O)c2ccc(-n3cncn3)c(C)c2)cc1C | {
"ESOL (logS)": -6.580745000000002,
"LogP": 3.3390400000000025,
"Molecular Weight": 334.3790000000001,
"QED": 0.7424550116085606
} | C19H18N4O2 | ['[6*]C(C)=O', '[16*]c1ccc([16*])c(C)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])c(C)c1', '[9*]n1cncn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])c(C)c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(C)c1', ['6', '16']], ['[9*]n1cncn1', '[16*]c1ccc([16*])c(C)c1', ['9', '16']]] |
Nc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)c(O)c1 | {
"ESOL (logS)": -5.6471148,
"LogP": 3.523900000000001,
"Molecular Weight": 273.719,
"QED": 0.5108212604476701
} | C15H12ClNO2 | ['[16*]c1ccc(N)cc1O', '[6*]C(=O)C=[7*]', '[7*]=Cc1ccc(Cl)cc1'] | [['[6*]C(=O)C=[7*]', '[16*]c1ccc(N)cc1O', ['6', '16']], ['[6*]C(=O)C=[7*]', '[7*]=Cc1ccc(Cl)cc1', ['7', '7']]] |
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]1CCC[C@@H]1NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@... | {
"ESOL (logS)": -113.64850699999973,
"LogP": -15.6954600000003,
"Molecular Weight": 4128.813999999988,
"QED": 0.009576343524487833
} | C182H292N56O50S2 | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', '[1*]C([6*])=O', '[15*][C@H]1CCC[C@@H]1[15*]', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)CO', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]... | [['[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H](N)CO', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', ... |
COC(=O)CN1CCC(NC(=O)Nc2ccccc2)CC1 | {
"ESOL (logS)": -5.1210412,
"LogP": 1.4454999999999993,
"Molecular Weight": 291.3510000000001,
"QED": 0.8236866443944486
} | C15H21N3O3 | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[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*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']]] |
O=C1C=C(c2ccc(F)cc2)CN1 | {
"ESOL (logS)": -2.3900105999999997,
"LogP": 1.3388999999999998,
"Molecular Weight": 177.178,
"QED": 0.6886358932807576
} | C10H8FNO | ['O=C1C=C(c2ccc(F)cc2)CN1'] | [] |
Cn1c(=O)c(-c2ccc3ccccc3n2)c(C#N)c2ccccc21 | {
"ESOL (logS)": -4.530322200000001,
"LogP": 3.6253800000000025,
"Molecular Weight": 311.34400000000005,
"QED": 0.5391871270768728
} | C20H13N3O | ['[16*]c1c(C#N)c2ccccc2n(C)c1=O', '[14*]c1ccc2ccccc2n1'] | [['[14*]c1ccc2ccccc2n1', '[16*]c1c(C#N)c2ccccc2n(C)c1=O', ['14', '16']]] |
CCc1cccc(OC2CN(C(=O)c3cn4c(C)cccc4n3)C2)c1 | {
"ESOL (logS)": -6.573891000000001,
"LogP": 3.1085200000000013,
"Molecular Weight": 335.40700000000004,
"QED": 0.7359050625178228
} | C20H21N3O2 | ['[8*]CC', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[5*]N1CC([15*])C1', '[1*]C([6*])=O', '[14*]c1cn2c(C)cccc2n1'] | [['[1*]C([6*])=O', '[5*]N1CC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[5*]N1CC([15*])C1', ['3', '15']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1cn2c(C)cccc2n1', ['6', '14']], ['[8*]CC', '[16*]c1cccc([16*])c1', ['8', '16']]] |
COc1cccc(C(=O)Nc2c[nH]c(=O)c(-c3cccc(C)c3)c2)c1O | {
"ESOL (logS)": -6.599915400000001,
"LogP": 3.316820000000001,
"Molecular Weight": 350.3740000000001,
"QED": 0.673050396452549
} | C20H18N2O4 | ['[3*]OC', '[16*]c1cccc([16*])c1O', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1c[nH]c(=O)c([16*])c1', '[16*]c1cccc(C)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1O', ['3', '16']], ['[5*]N[5*]', '[16*]c1c[nH]c(=O)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1O', ['6', '16']], ['[16*]c1c[nH]c(=O)c([16*])c1', '[16*]c1cccc(C)c1', ['16', '16']]] |
COc1ncccc1NC(=O)C1CCS(=O)(=O)C1 | {
"ESOL (logS)": -3.6318639999999993,
"LogP": 0.46339999999999987,
"Molecular Weight": 270.31,
"QED": 0.8622473969090353
} | C11H14N2O4S | ['[3*]OC', '[14*]c1ncccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCS(=O)(=O)C1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1ncccc1[16*]', ['3', '14']], ['[5*]N[5*]', '[14*]c1ncccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CCS(=O)(=O)C1', ['6', '15']]] |
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