smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cn1c(=O)c(=O)n(CC(=O)NCc2ccccc2)c2cccnc21 | {
"ESOL (logS)": -4.6082160000000005,
"LogP": 0.4116000000000002,
"Molecular Weight": 324.3400000000001,
"QED": 0.7044989945408465
} | C17H16N4O3 | ['[9*]n1c(=O)c(=O)n(C)c2ncccc21', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)c(=O)n(C)c2ncccc21', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COCc1cc(N2CCCC(CO)C2)n2nccc2n1 | {
"ESOL (logS)": -4.73448,
"LogP": 1.0843999999999998,
"Molecular Weight": 276.34000000000003,
"QED": 0.9052371540224655
} | C14H20N4O2 | ['[3*]OC', '[4*]C[8*]', '[14*]c1cc([14*])n2nccc2n1', '[5*]N1CCCC([15*])C1', '[8*]CO'] | [['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[5*]N1CCCC([15*])C1', '[14*]c1cc([14*])n2nccc2n1', ['5', '14']], ['[4*]C[8*]', '[14*]c1cc([14*])n2nccc2n1', ['8', '14']], ['[8*]CO', '[5*]N1CCCC([15*])C1', ['8', '15']]] |
Cc1ccc2c(c1F)C(c1cccnc1F)NCC2 | {
"ESOL (logS)": -3.824871000000001,
"LogP": 2.903320000000001,
"Molecular Weight": 260.28700000000003,
"QED": 0.7974272863425679
} | C15H14F2N2 | ['Cc1ccc2c(c1F)C(c1cccnc1F)NCC2'] | [] |
O=C(Nc1ccccn1)c1cccc2c(=O)c3cccc(F)c3[nH]c12 | {
"ESOL (logS)": -5.241247400000001,
"LogP": 3.4677000000000016,
"Molecular Weight": 333.322,
"QED": 0.5516596734185666
} | C19H12FN3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ccccn1', '[16*]c1cccc2c(=O)c3cccc(F)c3[nH]c12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccccn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cccc2c(=O)c3cccc(F)c3[nH]c12', ['6', '16']]] |
O=C(O)CC1S/C(=N\N=C\c2ccc(F)cc2)N(c2ccccc2)C1=O | {
"ESOL (logS)": -7.424143600000002,
"LogP": 3.1389000000000014,
"Molecular Weight": 371.3930000000001,
"QED": 0.6465783555511685
} | C18H14FN3O3S | ['[8*]CC(=O)O', '[10*]N1C(=O)C([13*])S/C1=N\\N=C\\c1ccc(F)cc1', '[16*]c1ccccc1'] | [['[8*]CC(=O)O', '[10*]N1C(=O)C([13*])S/C1=N\\N=C\\c1ccc(F)cc1', ['8', '13']], ['[10*]N1C(=O)C([13*])S/C1=N\\N=C\\c1ccc(F)cc1', '[16*]c1ccccc1', ['10', '16']]] |
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(N)=O | {
"ESOL (logS)": -35.65464419999999,
"LogP": -1.1058000000000185,
"Molecular Weight": 1476.661,
"QED": 0.020264824192000888
} | C74H93N17O16 | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC[C@@H]1[13*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)[C@@H]([... | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N1CCC[C@@H]1[13*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1... |
CC1CC1C(=O)Nc1ccc(NC(=O)c2ccccc2)nc1 | {
"ESOL (logS)": -6.1460124,
"LogP": 2.928400000000001,
"Molecular Weight": 295.34200000000004,
"QED": 0.9106856892323638
} | C17H17N3O2 | ['[15*]C1CC1C', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC1C', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
O=C(Nc1ccc(F)c(NC(=O)C2CCCCC2)c1)c1cnccn1 | {
"ESOL (logS)": -6.660402800000001,
"LogP": 3.386800000000002,
"Molecular Weight": 342.37399999999997,
"QED": 0.8919327588240377
} | C18H19FN4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCCCC1', '[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(F)c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cnccn1', ['6', '14']], ['[1*]C([6*])=O', '[15*]C1CCCCC1', ['6', '15']]] |
Cc1ccc(C(=O)NCCN)cc1F | {
"ESOL (logS)": -3.5308455999999993,
"LogP": 0.8226199999999999,
"Molecular Weight": 196.225,
"QED": 0.7516814065538164
} | C10H13FN2O | ['[16*]c1ccc(C)c(F)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCN'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCN', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c(F)c1', ['6', '16']]] |
O=C1CCCc2[nH]c(=O)c(C(=O)Nc3ccccc3)cc21 | {
"ESOL (logS)": -4.0923598000000005,
"LogP": 2.1462000000000003,
"Molecular Weight": 282.29900000000004,
"QED": 0.8853731698943026
} | C16H14N2O3 | ['[16*]c1cc2c([nH]c1=O)CCCC2=O', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc2c([nH]c1=O)CCCC2=O', ['6', '16']]] |
COc1cccc2cc(C(=O)OCC(=O)NCc3ccc4c(c3)OCO4)c(=O)oc12 | {
"ESOL (logS)": -7.4986742,
"LogP": 2.0035,
"Molecular Weight": 411.36600000000016,
"QED": 0.484093630583054
} | C21H17NO8 | ['[3*]OC', '[16*]c1cc2cccc([16*])c2oc1=O', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1cc2cccc([16*])c2oc1=O', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc2cccc([16*])c2oc1=O', ['6', '16']], ['[4*]C[8*]', '[16*]c1cc... |
CCOC(=O)COP(=O)(CN[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC(=O)OCC | {
"ESOL (logS)": -15.407158200000001,
"LogP": 3.248900000000001,
"Molecular Weight": 507.47600000000034,
"QED": 0.2729157812091487
} | C24H30NO9P | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[3*]OP(=O)(CN[5*])O[3*]', '[4*][C@@H](C[8*])C(=O)O', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[4*]CC'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OP(=O)(CN[5*])O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OP(=O)(CN[5*])O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*][C@@H](C[8*])C(=O)O', '[3*]OP(=... |
CCCCCSc1cc(OC)c(CCN)cc1OC.O=C(O)/C=C\C(=O)O | {
"ESOL (logS)": -11.878388800000002,
"LogP": 3.1991000000000005,
"Molecular Weight": 399.5090000000001,
"QED": 0.29478409534908756
} | C19H29NO6S | ['[4*]CCCCC', '[11*]S[11*]', '[16*]c1cc([16*])c([16*])cc1[16*]', '[3*]OC', '[8*]CCN', '[3*]OC', '[7*]=CC(=O)O', '[7*]=CC(=O)O'] | [['[3*]OC', '[16*]c1cc([16*])c([16*])cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])cc1[16*]', ['3', '16']], ['[4*]CCCCC', '[11*]S[11*]', ['4', '11']], ['[7*]=CC(=O)O', '[7*]=CC(=O)O', ['7', '7']], ['[8*]CCN', '[16*]c1cc([16*])c([16*])cc1[16*]', ['8', '16']], ['[11*]S[11*]', '[16*]c1cc([16*])c([16*])cc1[1... |
Cc1cc(Cl)ccc1NC(=O)CCc1nncn1-c1ccccc1 | {
"ESOL (logS)": -7.717311400000001,
"LogP": 3.8004200000000017,
"Molecular Weight": 340.814,
"QED": 0.768110180410985
} | C18H17ClN4O | ['[16*]c1ccc(Cl)cc1C', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[9*]n1cnnc1[14*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1C', ['5', '16']], ['[1*]C(=O)CC[8*]', '[9*]n1cnnc1[14*]', ['8', '14']], ['[9*]n1cnnc1[14*]', '[16*]c1ccccc1', ['9', '16']]] |
CCOC(=O)c1nnn(CC(=O)N(C)C2CCCCC2)c1N | {
"ESOL (logS)": -5.451797000000001,
"LogP": 0.8281000000000001,
"Molecular Weight": 309.37000000000006,
"QED": 0.8079367837749882
} | C14H23N5O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1nnc([14*])c1N', '[1*]C(=O)C[8*]', '[5*]N([5*])C', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N([5*])C', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[9*]n1nnc([14*])c1N', ['6', '14']], ['[1*]C(=O)C[8*]', '[9*]n1nnc([14*])c1N', ['8', '9']]] |
CC(=O)c1ccc(NC(=O)N2CCC(c3ccn[nH]3)CC2)cc1C | {
"ESOL (logS)": -5.852978600000001,
"LogP": 3.3322200000000013,
"Molecular Weight": 326.4000000000001,
"QED": 0.8492674914939478
} | C18H22N4O2 | ['[6*]C(C)=O', '[16*]c1ccc([16*])c(C)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[14*]c1ccn[nH]1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['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']], ['[14*]c1ccn[nH]1', '[5*]N1CCC([15*])CC1', ['14', '15']]] |
CC(C)(C)c1ccc(C/N=C(\S)NCc2ccc(NS(C)(=O)=O)c(C#N)c2)cc1 | {
"ESOL (logS)": -8.8835282,
"LogP": 3.802880000000002,
"Molecular Weight": 430.59900000000016,
"QED": 0.36902503701721884
} | C21H26N4O2S2 | ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', '[5*]N/C(S)=N/C[8*]', '[4*]C[8*]', '[16*]c1ccc([16*])c(C#N)c1', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[4*]C[8*]', '[5*]N/C(S)=N/C[8*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C#N)c1', ['5', '16']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[5*]N/C(S)=N/C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])c(C#N)c1', ['8', '... |
OCC1CCCN(c2ccc3nnc(C(F)(F)F)n3n2)C1 | {
"ESOL (logS)": -3.5775204000000005,
"LogP": 1.3518,
"Molecular Weight": 301.27200000000005,
"QED": 0.9067894579923411
} | C12H14F3N5O | ['[8*]CO', '[5*]N1CCCC([15*])C1', '[14*]c1ccc2nnc([14*])n2n1', '[8*]C(F)(F)F'] | [['[5*]N1CCCC([15*])C1', '[14*]c1ccc2nnc([14*])n2n1', ['5', '14']], ['[8*]C(F)(F)F', '[14*]c1ccc2nnc([14*])n2n1', ['8', '14']], ['[8*]CO', '[5*]N1CCCC([15*])C1', ['8', '15']]] |
Cn1nc(C(=O)NCC(C)(C)N2CCOCC2)ccc1=O | {
"ESOL (logS)": -3.9241680000000003,
"LogP": -0.3790999999999989,
"Molecular Weight": 294.35499999999996,
"QED": 0.8190844072899847
} | C14H22N4O3 | ['[14*]c1ccc(=O)n(C)n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC([4*])(C)C', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([4*])(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])(C)C', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc(=O)n(C)n1', ['6', '14']]] |
CCOC(=O)CN1CCN(C(=O)COc2ccc(F)cc2)CC1 | {
"ESOL (logS)": -6.5354164,
"LogP": 0.9117999999999997,
"Molecular Weight": 324.3520000000001,
"QED": 0.7282109677281594
} | C16H21FN2O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']]] |
C=CCn1c(=O)n(CCOC)c(=O)c2sc3ccccc3c21 | {
"ESOL (logS)": -6.4980574,
"LogP": 2.2103,
"Molecular Weight": 316.38200000000006,
"QED": 0.6782278047073588
} | C16H16N2O3S | ['[8*]CC=C', '[9*]n1c(=O)c2sc3ccccc3c2n([9*])c1=O', '[4*]CC[8*]', '[3*]OC'] | [['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[8*]CC=C', '[9*]n1c(=O)c2sc3ccccc3c2n([9*])c1=O', ['8', '9']], ['[4*]CC[8*]', '[9*]n1c(=O)c2sc3ccccc3c2n([9*])c1=O', ['8', '9']]] |
CCCCc1nn(C(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 | {
"ESOL (logS)": -10.254736400000002,
"LogP": 3.8637000000000024,
"Molecular Weight": 417.51700000000005,
"QED": 0.4696805299463126
} | C23H27N7O | ['[8*]CCCC', '[9*]n1nc([14*])n([9*])c1=O', '[8*]C(C)C', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1[16*]', '[14*]c1nn[nH]n1'] | [['[8*]C(C)C', '[9*]n1nc([14*])n([9*])c1=O', ['8', '9']], ['[8*]C[8*]', '[9*]n1nc([14*])n([9*])c1=O', ['8', '9']], ['[8*]CCCC', '[9*]n1nc([14*])n([9*])c1=O', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1nn[nH]n1', '[16*]c1ccccc1[16*]', ['14', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1... |
CC(C)OCCCNC(=O)C1CCCN(c2nc3ccccc3o2)C1 | {
"ESOL (logS)": -8.6403116,
"LogP": 2.975500000000001,
"Molecular Weight": 345.4430000000001,
"QED": 0.781549072801815
} | C19H27N3O3 | ['[4*]C(C)C', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[14*]c1nc2ccccc2o1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC([15*])C1', '[14*]c1nc2ccccc2o1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']]] |
CCCC(=O)N(C)c1nnc(-c2cccc(F)c2)s1 | {
"ESOL (logS)": -6.2253810000000005,
"LogP": 3.1071000000000017,
"Molecular Weight": 279.34,
"QED": 0.8635596180314105
} | C13H14FN3OS | ['[1*]C(=O)CCC', '[5*]N([5*])C', '[14*]c1nnc([14*])s1', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)CCC', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[14*]c1nnc([14*])s1', ['5', '14']], ['[14*]c1nnc([14*])s1', '[16*]c1cccc(F)c1', ['14', '16']]] |
CCCS(=O)(=O)c1ccc(C(=O)c2cccc(N)c2)cc1 | {
"ESOL (logS)": -6.781579600000001,
"LogP": 2.6835000000000004,
"Molecular Weight": 303.38300000000004,
"QED": 0.6802412374166108
} | C16H17NO3S | ['[16*]c1ccc(S(=O)(=O)CCC)cc1', '[6*]C([6*])=O', '[16*]c1cccc(N)c1'] | [['[6*]C([6*])=O', '[16*]c1ccc(S(=O)(=O)CCC)cc1', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1cccc(N)c1', ['6', '16']]] |
CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CS(C)(=O)=O)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O | {
"ESOL (logS)": -10.737243800000002,
"LogP": 2.628000000000001,
"Molecular Weight": 631.5490000000002,
"QED": 0.39189520637255276
} | C28H31BrN4O6S | ['[5*]NC', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[5*]N1C[C@H]([15*])C(=O)N(C[8*])c2ccccc21', '[1*]C(=O)CS(C)(=O)=O', '[16*]c1ccc2cc(Br)ccc2c1[16*]', '[3*]OC'] | [['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CS(C)(=O)=O', '[5*]N1C[C@H]([15*])C(=O)N(C[8*])c2ccccc21', ['1', '5']], ['[3*]OC', '[16*]c1ccc2cc(Br)ccc2c1[16*]', ['3', '16']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]NC', ['4', '5']], ['[5*]N[5*]', '[5*]N1C[C@H]([15*])C(=O)N(C[8*])c2ccccc21', ['5', '15']], ['[... |
CCOP(=O)(OCC)C(NC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)c1ccc2ccccc2c1 | {
"ESOL (logS)": -20.376393599999993,
"LogP": 10.894799999999995,
"Molecular Weight": 890.1079999999997,
"QED": 0.09463628808284726
} | C51H72NO10P | ['[4*]CC', '[3*]OP(=O)(O[3*])C([4*])[8*]', '[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[15*][C@@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5([15*])CC[C@@]4(C)[C@]3(C)CC[C@H]2[C@@]([15*])(C)[C@H]1[15*]', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O', '[4*]C[8*]', '[3*]O[3*]', '[1*]C(C)=O', '[16*]c1ccc2cccc... | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OP(=O)(O[3*])C([4*])[8*]', '[4*]CC', ['3', '4']], ['[3*]OP(=O)(O[3*])C([4*])[8*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ... |
CCc1c2c(nc3cnc(C#CCN)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC | {
"ESOL (logS)": -4.177612800000002,
"LogP": 1.3472,
"Molecular Weight": 430.4640000000003,
"QED": 0.3637294016406666
} | C24H22N4O4 | ['[8*]CC', '[16*]c1c2c(nc3cnc(C#CCN)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC'] | [['[8*]CC', '[16*]c1c2c(nc3cnc(C#CCN)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC', ['8', '16']]] |
COc1ccc2c(/C=C/c3cccnc3)c[nH]c2c1 | {
"ESOL (logS)": -5.771263200000001,
"LogP": 3.741900000000002,
"Molecular Weight": 250.30100000000002,
"QED": 0.7685115724085374
} | C16H14N2O | ['[3*]OC', '[7*]=Cc1c[nH]c2cc([16*])ccc12', '[7*]=Cc1cccnc1'] | [['[3*]OC', '[7*]=Cc1c[nH]c2cc([16*])ccc12', ['3', '16']], ['[7*]=Cc1c[nH]c2cc([16*])ccc12', '[7*]=Cc1cccnc1', ['7', '7']]] |
COc1cc(C[C@@H]2CO[C@@H](c3cc(OC)c(O)c(OC)c3)[C@@H]2CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc(OC)c1O | {
"ESOL (logS)": -10.590221000000001,
"LogP": 1.5226999999999988,
"Molecular Weight": 566.6000000000003,
"QED": 0.28194227910195785
} | C28H38O12 | ['[3*]OC', '[16*]c1cc([16*])c(O)c([16*])c1', '[8*]C[8*]', '[13*][C@@H]1OC[C@@H]([15*])[C@H]1[15*]', '[16*]c1cc([16*])c(O)c([16*])c1', '[3*]OC', '[3*]OC', '[4*]C[8*]', '[3*]O[3*]', '[13*][C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O', '[3*]OC'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O', ['3', '13']], ['[3*]OC', '[16*]c1cc([16*])c(O)c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(O)c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(O)c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([1... |
CC(C)OC(=O)N1CCN(c2ncc(-c3ccc4nccnc4c3)cc2C#N)CC1 | {
"ESOL (logS)": -6.1284420000000015,
"LogP": 3.230480000000002,
"Molecular Weight": 402.4580000000002,
"QED": 0.6635598509523761
} | C22H22N6O2 | ['[4*]C(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[14*]c1ncc([16*])cc1C#N', '[16*]c1ccc2nccnc2c1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncc([16*])cc1C#N', ['5', '14']], ['[14*]c1ncc([16*])cc1C#N', '[16*]c1ccc2nccnc2c1', ['16', '16']]] |
C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1Br)c1cccc(C(=N)N)c1 | {
"ESOL (logS)": -9.810388500000002,
"LogP": 4.386770000000002,
"Molecular Weight": 531.4070000000002,
"QED": 0.21292517147482415
} | C23H20BrFN4O3S | ['[7*]=C(C)c1cccc(C(=N)N)c1', '[1*]C(=O)C(=[7*])F', '[5*]N[5*]', '[16*]c1ccc([16*])c(Br)c1', '[16*]c1ccccc1S(N)(=O)=O'] | [['[1*]C(=O)C(=[7*])F', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Br)c1', ['5', '16']], ['[7*]=C(C)c1cccc(C(=N)N)c1', '[1*]C(=O)C(=[7*])F', ['7', '7']], ['[16*]c1ccc([16*])c(Br)c1', '[16*]c1ccccc1S(N)(=O)=O', ['16', '16']]] |
COc1ccc(OC)c(C(=O)CNC(=O)c2cccs2)c1 | {
"ESOL (logS)": -7.275340999999999,
"LogP": 2.378,
"Molecular Weight": 305.35499999999996,
"QED": 0.832259996541324
} | C15H15NO4S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[4*]CC([6*])=O', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccs1'] | [['[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*]CC([6*])=O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[4*]CC([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']]] |
CC(C)c1nccn1Cc1cccc(C(=O)N(C)C)c1 | {
"ESOL (logS)": -6.021114800000001,
"LogP": 2.7566000000000015,
"Molecular Weight": 271.364,
"QED": 0.8572798972272296
} | C16H21N3O | ['[8*]C(C)C', '[9*]n1ccnc1[14*]', '[8*]C[8*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]C[8*]', '[9*]n1ccnc1[14*]', ['8', '9']], ['[8*]C(C)C', '[9*]n1ccnc1[14*]', ['8', '14']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
Cn1cc(CCC(=O)N2CCCC2)cc1C(=O)[O-] | {
"ESOL (logS)": -4.046066,
"LogP": -0.056400000000000006,
"Molecular Weight": 249.28999999999994,
"QED": 0.7507837002583806
} | C13H17N2O3- | ['[14*]c1cc([16*])cn1C', '[1*]C(=O)CC[8*]', '[5*]N1CCCC1', '[6*]C(=O)[O-]'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCCC1', ['1', '5']], ['[6*]C(=O)[O-]', '[14*]c1cc([16*])cn1C', ['6', '14']], ['[1*]C(=O)CC[8*]', '[14*]c1cc([16*])cn1C', ['8', '16']]] |
O=c1c2ccccc2c(-c2cccc(C(F)(F)F)c2)nn1CCn1ccnc1 | {
"ESOL (logS)": -7.359808200000002,
"LogP": 3.9790000000000028,
"Molecular Weight": 384.36100000000005,
"QED": 0.5348772373633652
} | C20H15F3N4O | ['[9*]n1nc([14*])c2ccccc2c1=O', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F', '[8*]CC[8*]', '[9*]n1ccnc1'] | [['[8*]CC[8*]', '[9*]n1nc([14*])c2ccccc2c1=O', ['8', '9']], ['[8*]CC[8*]', '[9*]n1ccnc1', ['8', '9']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']], ['[9*]n1nc([14*])c2ccccc2c1=O', '[16*]c1cccc([16*])c1', ['14', '16']]] |
O=C(Nc1ccc(C(=O)N2CCc3c[nH]nc3-c3sccc32)cc1)c1ccc(F)cc1Cl | {
"ESOL (logS)": -7.952052000000002,
"LogP": 5.385900000000003,
"Molecular Weight": 466.92500000000007,
"QED": 0.424867886346382
} | C23H16ClFN4O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N1CCc2c[nH]nc2-c2sccc21', '[16*]c1ccc(F)cc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCc2c[nH]nc2-c2sccc21', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1Cl', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
O=C(O)C(=O)O.O=S(=O)(c1ccc(Cl)cc1)N1CCC(N2CCOCC2)CC1 | {
"ESOL (logS)": -4.846334600000002,
"LogP": 0.9808999999999999,
"Molecular Weight": 434.89800000000037,
"QED": 0.6743586519346261
} | C17H23ClN2O7S | ['O=C(O)C(=O)O', '[12*]S(=O)(=O)c1ccc(Cl)cc1', '[5*]N1CCC([15*])CC1', '[5*]N1CCOCC1'] | [['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1ccc(Cl)cc1', ['5', '12']], ['[5*]N1CCOCC1', '[5*]N1CCC([15*])CC1', ['5', '15']]] |
CCNc1cc(C)nc(N2CCN(S(=O)(=O)CC)CC2)n1 | {
"ESOL (logS)": -5.455015000000001,
"LogP": 0.6885200000000002,
"Molecular Weight": 313.4270000000001,
"QED": 0.8614724543642301
} | C13H23N5O2S | ['[4*]CC', '[5*]N[5*]', '[14*]c1cc(C)nc([14*])n1', '[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)CC'] | [['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)CC', ['5', '12']], ['[5*]N[5*]', '[14*]c1cc(C)nc([14*])n1', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[14*]c1cc(C)nc([14*])n1', ['5', '14']]] |
CC(=O)N1CCN(CC(=O)NC(C)c2ccc3ccccc3c2)CC1 | {
"ESOL (logS)": -6.0146148,
"LogP": 2.181099999999999,
"Molecular Weight": 339.43900000000014,
"QED": 0.9288724378017474
} | C20H25N3O2 | ['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccc2ccccc2c1'] | [['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[16*]c1ccc2ccccc2c1', ['8', '16']]] |
O=C(NCc1ccc2c(c1)CN(Cc1ccc(C(F)(F)F)cc1)C2)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 | {
"ESOL (logS)": -10.790272600000003,
"LogP": 4.9676000000000045,
"Molecular Weight": 500.4330000000002,
"QED": 0.3615899090765451
} | C24H19F3N4O5 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[5*]N1Cc2ccc([16*])cc2C1', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F', '[16*]c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1Cc2ccc([16*])cc2C1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1', ['6', '16']], ['[4*]C[8*]', '[5*]N1Cc2ccc([16*])cc2C1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16... |
COc1ccc(NC(=O)c2n[nH]c3ccccc23)cc1OC | {
"ESOL (logS)": -6.031758800000001,
"LogP": 2.8324000000000007,
"Molecular Weight": 297.3140000000001,
"QED": 0.7760850265194175
} | C16H15N3O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1n[nH]c2ccccc12', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1n[nH]c2ccccc12', ['6', '14']]] |
Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1[N+](=O)[O-] | {
"ESOL (logS)": -8.038467200000003,
"LogP": 4.2809000000000035,
"Molecular Weight": 386.3710000000001,
"QED": 0.5062665789866739
} | C20H14N6O3 | ['[16*]c1c(C)cc(C#N)cc1C', '[3*]O[3*]', '[14*]c1ncc([N+](=O)[O-])c([14*])n1', '[5*]N[5*]', '[16*]c1ccc(C#N)cc1'] | [['[3*]O[3*]', '[14*]c1ncc([N+](=O)[O-])c([14*])n1', ['3', '14']], ['[3*]O[3*]', '[16*]c1c(C)cc(C#N)cc1C', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncc([N+](=O)[O-])c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(C#N)cc1', ['5', '16']]] |
CC(C)(C)c1noc(CCC(=O)NCc2ccccc2F)n1 | {
"ESOL (logS)": -6.8389646000000015,
"LogP": 2.755200000000001,
"Molecular Weight": 305.353,
"QED": 0.9219997421672569
} | C16H20FN3O2 | ['[8*]C(C)(C)C', '[14*]c1noc([14*])n1', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1F'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]C(C)(C)C', '[14*]c1noc([14*])n1', ['8', '14']], ['[1*]C(=O)CC[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
Nc1nc2ccc(OC(F)(F)F)cc2c2ccccc12 | {
"ESOL (logS)": -4.478388600000001,
"LogP": 3.868800000000001,
"Molecular Weight": 278.23299999999995,
"QED": 0.6872877777831434
} | C14H9F3N2O | ['[16*]c1ccc2nc(N)c3ccccc3c2c1', '[3*]OC(F)(F)F'] | [['[3*]OC(F)(F)F', '[16*]c1ccc2nc(N)c3ccccc3c2c1', ['3', '16']]] |
Cc1c(NC(=O)Cn2c(=O)cnc3ccccc32)cccc1C(N)=O | {
"ESOL (logS)": -5.3321638,
"LogP": 1.4425199999999998,
"Molecular Weight": 336.3510000000001,
"QED": 0.7514592272547982
} | C18H16N4O3 | ['[16*]c1cccc([16*])c1C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1c(=O)cnc2ccccc21', '[6*]C(N)=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1C', ['5', '16']], ['[6*]C(N)=O', '[16*]c1cccc([16*])c1C', ['6', '16']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)cnc2ccccc21', ['8', '9']]] |
COC(=O)Cc1nnn(Cc2ccccc2Oc2cccnc2)n1 | {
"ESOL (logS)": -6.792279599999999,
"LogP": 1.624199999999999,
"Molecular Weight": 325.32800000000003,
"QED": 0.6358573388046589
} | C16H15N5O3 | ['[3*]OC', '[1*]C(=O)C[8*]', '[9*]n1nnc([14*])n1', '[8*]C[8*]', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[16*]c1cccnc1'] | [['[1*]C(=O)C[8*]', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccnc1', ['3', '16']], ['[8*]C[8*]', '[9*]n1nnc([14*])n1', ['8', '9']], ['[1*]C(=O)C[8*]', '[9*]n1nnc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CCC1(CNC(=O)C2COc3ccc(F)cc3C2)CC1 | {
"ESOL (logS)": -6.011917800000001,
"LogP": 2.683200000000001,
"Molecular Weight": 277.339,
"QED": 0.9186023716210803
} | C16H20FNO2 | ['[8*]CC', '[15*]C1([15*])CC1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1COc2ccc(F)cc2C1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1COc2ccc(F)cc2C1', ['6', '15']], ['[8*]CC', '[15*]C1([15*])CC1', ['8', '15']], ['[4*]C[8*]', '[15*]C1([15*])CC1', ['8', '15']]] |
O=C(NCC1(c2ccccc2)CC1)c1ccc(F)c(F)c1 | {
"ESOL (logS)": -6.607947800000002,
"LogP": 3.426400000000002,
"Molecular Weight": 287.30899999999997,
"QED": 0.9168412218905784
} | C17H15F2NO | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1([15*])CC1', '[16*]c1ccccc1', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c(F)c1', ['6', '16']], ['[4*]C[8*]', '[15*]C1([15*])CC1', ['8', '15']], ['[15*]C1([15*])CC1', '[16*]c1ccccc1', ['15', '16']]] |
O=C(Cn1ccc2ccc(F)cc21)NCc1cccnc1 | {
"ESOL (logS)": -5.8623312,
"LogP": 2.4918000000000005,
"Molecular Weight": 283.306,
"QED": 0.7993601260841652
} | C16H14FN3O | ['[1*]C(=O)C[8*]', '[9*]n1ccc2ccc(F)cc21', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1ccc2ccc(F)cc21', ['8', '9']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
COC12CC[C@@]3(C[C@@H]1CNC(=O)CCC(N)=O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 | {
"ESOL (logS)": -9.497836000000003,
"LogP": 1.9984000000000013,
"Molecular Weight": 495.6200000000004,
"QED": 0.5083938098818386
} | C28H37N3O5 | ['[3*]OC', '[5*]N1CC[C@]23c4c5ccc(O)c4O[C@H]2C2([15*])CC[C@@]3(C[C@@H]2[15*])[C@H]1C5', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)CCC(N)=O', '[4*]C[8*]', '[15*]C1CC1'] | [['[1*]C(=O)CCC(N)=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[5*]N1CC[C@]23c4c5ccc(O)c4O[C@H]2C2([15*])CC[C@@]3(C[C@@H]2[15*])[C@H]1C5', ['3', '15']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CC[C@]23c4c5ccc(O)c4O[C@H]2C2([15*])CC[C@@]3(C[C@@H]2[15*])[C@H]1C5', ['4', '5']], ['[4*]C[8*]', '[5*]N1CC[C... |
N#Cc1cccc(NC(=O)CN2CCN(c3ncccc3C#N)CC2)c1 | {
"ESOL (logS)": -5.484608600000001,
"LogP": 1.5856599999999998,
"Molecular Weight": 346.3940000000001,
"QED": 0.9029381025841378
} | C19H18N6O | ['[16*]c1cccc(C#N)c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[14*]c1ncccc1C#N'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncccc1C#N', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc(C#N)c1', ['5', '16']]] |
COc1ccc2c(c1O)CCNC2c1cncnc1 | {
"ESOL (logS)": -3.3515336,
"LogP": 1.4259,
"Molecular Weight": 257.293,
"QED": 0.8514723445417893
} | C14H15N3O2 | ['[3*]OC', '[16*]c1ccc2c(c1O)CCNC2c1cncnc1'] | [['[3*]OC', '[16*]c1ccc2c(c1O)CCNC2c1cncnc1', ['3', '16']]] |
O=C(NCCc1cccs1)c1ccc(-c2ccc(F)cc2)[nH]c1=O | {
"ESOL (logS)": -7.358299000000001,
"LogP": 3.2150000000000007,
"Molecular Weight": 342.39500000000004,
"QED": 0.7477938912681767
} | C18H15FN2O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1cccs1', '[14*]c1ccc([16*])c(=O)[nH]1', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])c(=O)[nH]1', ['6', '16']], ['[4*]CC[8*]', '[14*]c1cccs1', ['8', '14']], ['[14*]c1ccc([16*])c(=O)[nH]1', '[16*]c1ccc(F)cc1', ['14', '16']]] |
O=C(NCc1cccc(OCc2ccccn2)c1)c1n[nH]c(=O)[nH]1 | {
"ESOL (logS)": -6.4002935999999995,
"LogP": 1.0019999999999998,
"Molecular Weight": 325.328,
"QED": 0.6256813585067289
} | C16H15N5O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1ccccn1', '[14*]c1n[nH]c(=O)[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1n[nH]c(=O)[nH]1', ['6', '14']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['... |
Cc1nc(C(N)c2ccccc2C(F)(F)F)no1 | {
"ESOL (logS)": -4.125032600000001,
"LogP": 2.4449200000000006,
"Molecular Weight": 257.215,
"QED": 0.8969461730247864
} | C11H10F3N3O | ['[14*]c1noc(C)n1', '[8*]C([8*])N', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F'] | [['[8*]C([8*])N', '[14*]c1noc(C)n1', ['8', '14']], ['[8*]C([8*])N', '[16*]c1ccccc1[16*]', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']]] |
O=c1c(-c2cccnc2Cl)cc(-c2ccccn2)cn1-c1ccccc1 | {
"ESOL (logS)": -6.934246200000002,
"LogP": 4.614900000000003,
"Molecular Weight": 359.81600000000003,
"QED": 0.501534869999169
} | C21H14ClN3O | ['[9*]n1cc([16*])cc([16*])c1=O', '[16*]c1cccnc1Cl', '[14*]c1ccccn1', '[16*]c1ccccc1'] | [['[9*]n1cc([16*])cc([16*])c1=O', '[16*]c1ccccc1', ['9', '16']], ['[14*]c1ccccn1', '[9*]n1cc([16*])cc([16*])c1=O', ['14', '16']], ['[9*]n1cc([16*])cc([16*])c1=O', '[16*]c1cccnc1Cl', ['16', '16']]] |
Cc1ccc(CNC(=O)c2nc(-c3cccs3)no2)cc1 | {
"ESOL (logS)": -6.173008600000001,
"LogP": 3.036520000000001,
"Molecular Weight": 299.3550000000001,
"QED": 0.8037200534234558
} | C15H13N3O2S | ['[16*]c1ccc(C)cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1noc([14*])n1', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1noc([14*])n1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']], ['[14*]c1noc([14*])n1', '[14*]c1cccs1', ['14', '14']]] |
CC(C)(C)c1ccc(C(=O)CCC(=O)OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1 | {
"ESOL (logS)": -11.227184800000002,
"LogP": 2.4965,
"Molecular Weight": 474.5790000000001,
"QED": 0.4015421200883128
} | C24H30N2O6S | ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', '[1*]C(=O)CCC([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc(S(N)(=O)=O)cc1'] | [['[1*]C(=O)CCC([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CCC([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]CC[8*]', '[16... |
COc1cc(F)ccc1NC(=O)NCC1CC1C | {
"ESOL (logS)": -5.7456258,
"LogP": 2.6118000000000006,
"Molecular Weight": 252.289,
"QED": 0.86502397525474
} | C13H17FN2O2 | ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CC1C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', ['5', '16']], ['[4*]C[8*]', '[15*]C1CC1C', ['8', '15']]] |
CCCCc1noc(CN2CCN(C(=O)NC3CCCCC3)CC2)n1 | {
"ESOL (logS)": -7.671192800000002,
"LogP": 2.5721000000000007,
"Molecular Weight": 349.4790000000002,
"QED": 0.8542419961279052
} | C18H31N5O2 | ['[8*]CCCC', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[8*]CCCC', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']]] |
Cc1ccc(NC(=O)C(C(C)C)N2Cc3ccccc3C2=O)cc1F | {
"ESOL (logS)": -7.076996200000002,
"LogP": 3.7532200000000024,
"Molecular Weight": 340.3980000000001,
"QED": 0.9213338421014526
} | C20H21FN2O2 | ['[16*]c1ccc(C)c(F)c1', '[5*]N[5*]', '[1*]C(=O)C([8*])C(C)C', '[10*]N1Cc2ccccc2C1=O'] | [['[1*]C(=O)C([8*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c(F)c1', ['5', '16']], ['[1*]C(=O)C([8*])C(C)C', '[10*]N1Cc2ccccc2C1=O', ['8', '10']]] |
CCC(C)(C)NC(=O)C(C)Nc1ccc(NC(C)=O)c(OC)c1 | {
"ESOL (logS)": -8.288854200000001,
"LogP": 2.758800000000001,
"Molecular Weight": 321.4210000000001,
"QED": 0.7212916472679127
} | C17H27N3O3 | ['[4*]C(C)(C)CC', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C(C)=O', '[3*]OC'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C(C)(C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1c... |
O=C1CCCCC(=O)[C@H](O)C[C@H](COCc2ccccc2)O1 | {
"ESOL (logS)": -5.5691526,
"LogP": 2.0091,
"Molecular Weight": 306.358,
"QED": 0.8614924190210084
} | C17H22O5 | ['[13*][C@H]1C[C@@H](O)C(=O)CCCCC(=O)O1', '[4*]C[8*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[13*][C@H]1C[C@@H](O)C(=O)CCCCC(=O)O1', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)C3CCCCC3)ccc2O[C@H]1CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1 | {
"ESOL (logS)": -13.932375000000004,
"LogP": 5.3209000000000035,
"Molecular Weight": 655.8400000000003,
"QED": 0.21711198839172768
} | C38H49N5O5 | ['[10*]N1C[C@H](C)[C@H]([13*])Oc2ccc([16*])cc2CC1=O', '[8*][C@H](C)CO', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCCCC1', '[4*]C[8*]', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1N'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[10*]N1C[C@H](C)[C@H]([13*])Oc2ccc([16*])cc2CC1=O', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1N', ['5', '16']], ['[1*]C([6*])=O', ... |
N#CCCn1c(CCCOc2ccccc2)nc2ccccc21 | {
"ESOL (logS)": -9.145157600000001,
"LogP": 3.961580000000003,
"Molecular Weight": 305.38100000000003,
"QED": 0.620750964069861
} | C19H19N3O | ['[8*]CCC#N', '[9*]n1c([14*])nc2ccccc21', '[4*]CCC[8*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CCC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[8*]CCC#N', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[4*]CCC[8*]', '[9*]n1c([14*])nc2ccccc21', ['8', '14']]] |
O=P(O)(O)OC1C(O)C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1F | {
"ESOL (logS)": -4.2618887999999995,
"LogP": -2.5064,
"Molecular Weight": 422.084,
"QED": 0.20636125944685096
} | C6H14FO14P3 | ['[3*]OP(=O)(O)O', '[15*]C1C([15*])C(F)C([15*])C(O)C1O', '[3*]OP(=O)(O)O', '[3*]OP(=O)(O)O'] | [['[3*]OP(=O)(O)O', '[15*]C1C([15*])C(F)C([15*])C(O)C1O', ['3', '15']], ['[3*]OP(=O)(O)O', '[15*]C1C([15*])C(F)C([15*])C(O)C1O', ['3', '15']], ['[3*]OP(=O)(O)O', '[15*]C1C([15*])C(F)C([15*])C(O)C1O', ['3', '15']]] |
COc1ccc(Sc2nc3cc(N)cc(N)c3nc2-c2ccccc2)cc1OC | {
"ESOL (logS)": -8.370517000000003,
"LogP": 4.629600000000002,
"Molecular Weight": 404.4950000000001,
"QED": 0.4681640055755229
} | C22H20N4O2S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[11*]S[11*]', '[14*]c1nc2cc(N)cc(N)c2nc1[14*]', '[16*]c1ccccc1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[11*]S[11*]', '[14*]c1nc2cc(N)cc(N)c2nc1[14*]', ['11', '14']], ['[11*]S[11*]', '[16*]c1ccc([16*])c([16*])c1', ['11', '16']], ['[14*]c1nc2cc(N)cc(N)c2nc1[14*]', '[16*]c1ccccc1', ['14', '16']]] |
CC(C)CC(=O)N(Cc1ccc(Cl)cc1Cl)[C@H]1CCNC1 | {
"ESOL (logS)": -7.733380200000003,
"LogP": 3.730000000000003,
"Molecular Weight": 329.27100000000013,
"QED": 0.892662453611685
} | C16H22Cl2N2O | ['[1*]C(=O)CC(C)C', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1Cl', '[15*][C@H]1CCNC1'] | [['[1*]C(=O)CC(C)C', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*][C@H]1CCNC1', ['5', '15']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1Cl', ['8', '16']]] |
Cl.c1ccc(C[C@H]2CN=C(Cc3cccc4ccccc34)N2)cc1 | {
"ESOL (logS)": -7.473342200000003,
"LogP": 4.417100000000003,
"Molecular Weight": 336.86600000000004,
"QED": 0.7491239201996732
} | C21H21ClN2 | ['Cl', '[16*]c1ccccc1', '[8*]C[8*]', '[8*]CC1=NC[C@H]([13*])N1', '[16*]c1cccc2ccccc12'] | [['[8*]C[8*]', '[8*]CC1=NC[C@H]([13*])N1', ['8', '13']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[8*]CC1=NC[C@H]([13*])N1', '[16*]c1cccc2ccccc12', ['8', '16']]] |
NC(=O)c1ccccc1Oc1ccc(NC(=O)c2cc[nH]c(=O)c2)cc1 | {
"ESOL (logS)": -6.830537200000001,
"LogP": 2.5184000000000006,
"Molecular Weight": 349.346,
"QED": 0.6563622343131345
} | C19H15N3O4 | ['[6*]C(N)=O', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc[nH]c(=O)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cc[nH]c(=O)c1', ['6', '16']]] |
CN(C/C=C/c1ccc(C(F)(F)F)cc1F)Cc1coc2ccccc12.Cl | {
"ESOL (logS)": -9.766204000000002,
"LogP": 6.157700000000005,
"Molecular Weight": 399.815,
"QED": 0.477739679790968
} | C20H18ClF4NO | ['[5*]N([5*])C', '[4*]CC=[7*]', '[7*]=Cc1ccc([16*])cc1F', '[8*]C(F)(F)F', '[4*]C[8*]', '[16*]c1coc2ccccc12', 'Cl'] | [['[4*]CC=[7*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC=[7*]', '[7*]=Cc1ccc([16*])cc1F', ['7', '7']], ['[8*]C(F)(F)F', '[7*]=Cc1ccc([16*])cc1F', ['8', '16']], ['[4*]C[8*]', '[16*]c1coc2ccccc12', ['8', '16']]] |
COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@@H](N)C(C)C)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 | {
"ESOL (logS)": -10.390070800000004,
"LogP": 7.035200000000008,
"Molecular Weight": 583.854,
"QED": 0.3569272046577991
} | C36H57NO5 | ['[3*]OC', '[1*]C([6*])=O', '[15*][C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@]([15*])(C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C', '[3*]O[3*]', '[1*]C(=O)[C@@H](N)C(C)C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)[C@@H](N)C(C)C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@]([15*])(C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C', ['3', '15']], ['[1*]C([6*])=O', '[15*][C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@]([15*])(C)CC[C@]5(C)CC[C... |
O=S(=O)(CCN1CCOCC1)NCc1ccccc1 | {
"ESOL (logS)": -5.9892281999999994,
"LogP": 0.43820000000000087,
"Molecular Weight": 284.381,
"QED": 0.8232655041129335
} | C13H20N2O3S | ['[4*]CCS([12*])(=O)=O', '[5*]N1CCOCC1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]CCS([12*])(=O)=O', '[5*]N1CCOCC1', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[4*]CCS([12*])(=O)=O', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(Cn1[nH]c(=O)c2ccccc2c1=O)NCC1COc2ccccc2O1 | {
"ESOL (logS)": -4.956618200000001,
"LogP": 0.6459999999999999,
"Molecular Weight": 367.36100000000016,
"QED": 0.7047785211098372
} | C19H17N3O5 | ['[1*]C(=O)C[8*]', '[9*]n1[nH]c(=O)c2ccccc2c1=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1COc2ccccc2O1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1[nH]c(=O)c2ccccc2c1=O', ['8', '9']], ['[4*]C[8*]', '[13*]C1COc2ccccc2O1', ['8', '13']]] |
CC(C)C(=O)Nc1ccc(NC(=O)CC2C=CCC2)cc1 | {
"ESOL (logS)": -7.304342000000002,
"LogP": 3.5759000000000025,
"Molecular Weight": 286.375,
"QED": 0.8128357229186535
} | C17H22N2O2 | ['[1*]C(=O)C(C)C', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[15*]C1C=CCC1'] | [['[1*]C(=O)C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[15*]C1C=CCC1', ['8', '15']]] |
CN(C)C(=O)Cc1ccc(NCc2ccc(C#N)cc2)cc1 | {
"ESOL (logS)": -6.859574400000001,
"LogP": 2.8010800000000007,
"Molecular Weight": 293.37,
"QED": 0.9219432880212494
} | C18H19N3O | ['[5*]N(C)C', '[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(C#N)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N(C)C', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc(C#N)cc1', ['8', '16']]] |
COC(=O)c1c(C)[nH]c(C(=O)OCc2cc(=O)n3ccccc3n2)c1C | {
"ESOL (logS)": -5.598485200000001,
"LogP": 1.7830399999999997,
"Molecular Weight": 355.3500000000001,
"QED": 0.7158180455996455
} | C18H17N3O5 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1[nH]c(C)c([16*])c1C', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1cc(=O)n2ccccc2n1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[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']], ['[4*]C[8*]', '[14*]c1cc(=O)n2ccccc2n1', ['8', '14']]] |
COCc1ccccc1NC(=O)C1CC(=O)N(C(C)C)C1 | {
"ESOL (logS)": -6.354142600000001,
"LogP": 2.0284,
"Molecular Weight": 290.36300000000006,
"QED": 0.9023829792405165
} | C16H22N2O3 | ['[3*]OC', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[8*]C(C)C', '[10*]N1CC([15*])CC1=O', ['8', '10']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
C[C@@H]([NH3+])c1ccc(N2CC[C@H](O)C2)cc1O | {
"ESOL (logS)": -2.4760782,
"LogP": 0.26609999999999995,
"Molecular Weight": 223.296,
"QED": 0.6735017807009676
} | C12H19N2O2+ | ['[8*][C@@H](C)[NH3+]', '[16*]c1ccc([16*])c(O)c1', '[5*]N1CC[C@H](O)C1'] | [['[5*]N1CC[C@H](O)C1', '[16*]c1ccc([16*])c(O)c1', ['5', '16']], ['[8*][C@@H](C)[NH3+]', '[16*]c1ccc([16*])c(O)c1', ['8', '16']]] |
CCN(CC(O)=NC)S(=O)(=O)N1CCCCC1 | {
"ESOL (logS)": -5.3027896000000005,
"LogP": 0.6253000000000004,
"Molecular Weight": 263.36299999999994,
"QED": 0.5836815875477541
} | C10H21N3O3S | ['[4*]CC', '[5*]N([5*])S(=O)(=O)N1CCCCC1', '[4*]CC(O)=NC'] | [['[4*]CC', '[5*]N([5*])S(=O)(=O)N1CCCCC1', ['4', '5']], ['[4*]CC(O)=NC', '[5*]N([5*])S(=O)(=O)N1CCCCC1', ['4', '5']]] |
CC(C)CC(Cc1ccccc1)NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O | {
"ESOL (logS)": -14.811533200000003,
"LogP": 5.670000000000004,
"Molecular Weight": 459.58600000000024,
"QED": 0.3658900404177559
} | C29H33NO4 | ['[4*]C(C[8*])CC(C)C', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccccc1', '[8*]CCC(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C(C[8*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[4*]C(C[8*])CC(C)C', '[16*]c1ccccc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1cc... |
Cc1ccc(NC(=O)CSc2cc(C)[nH]c(=O)n2)c(C)c1 | {
"ESOL (logS)": -5.8133542,
"LogP": 2.42596,
"Molecular Weight": 303.38700000000006,
"QED": 0.6717282383788519
} | C15H17N3O2S | ['[16*]c1ccc(C)cc1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1cc(C)[nH]c(=O)n1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1C', ['5', '16']], ['[11*]S[11*]', '[14*]c1cc(C)[nH]c(=O)n1', ['11', '14']]] |
CCCCCCCCCCCC[C@H](O)[C@H]1CC[C@H]([C@H](O)CCCC[C@H](O)CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1 | {
"ESOL (logS)": -26.503337000000005,
"LogP": 7.06130000000001,
"Molecular Weight": 596.8900000000004,
"QED": 0.06237685673407261
} | C35H64O7 | ['[8*][C@@H](O)CCCCCCCCCCCC', '[13*][C@H]1CC[C@H]([13*])O1', '[8*][C@H](O)CCCC[C@H](O)CCCCC[C@@H](O)CC1=C[C@H](C)OC1=O'] | [['[8*][C@@H](O)CCCCCCCCCCCC', '[13*][C@H]1CC[C@H]([13*])O1', ['8', '13']], ['[8*][C@H](O)CCCC[C@H](O)CCCCC[C@@H](O)CC1=C[C@H](C)OC1=O', '[13*][C@H]1CC[C@H]([13*])O1', ['8', '13']]] |
CCCC(C)N(C)C(=O)Nc1ccc(C(C)=O)cc1 | {
"ESOL (logS)": -7.199733600000002,
"LogP": 3.541500000000002,
"Molecular Weight": 262.353,
"QED": 0.8250020968771551
} | C15H22N2O2 | ['[4*]C(C)CCC', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[6*]C(C)=O'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CCC', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
C[C@H](C(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3O | {
"ESOL (logS)": -4.800621400000001,
"LogP": 2.5728000000000013,
"Molecular Weight": 374.4770000000001,
"QED": 0.6904994056547148
} | C22H30O5 | ['[8*][C@H](C)C(=O)O', '[15*][C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)C=C[C@]4(C)[C@H]3C[C@H](O)[C@]12C'] | [['[8*][C@H](C)C(=O)O', '[15*][C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)C=C[C@]4(C)[C@H]3C[C@H](O)[C@]12C', ['8', '15']]] |
Cn1c(N)c(C(=O)CCl)c(=O)n(C)c1=O | {
"ESOL (logS)": -1.7194127999999997,
"LogP": -0.9122999999999997,
"Molecular Weight": 231.63899999999998,
"QED": 0.5272609846610011
} | C8H10ClN3O3 | ['[16*]c1c(N)n(C)c(=O)n(C)c1=O', '[6*]C(=O)CCl'] | [['[6*]C(=O)CCl', '[16*]c1c(N)n(C)c(=O)n(C)c1=O', ['6', '16']]] |
CCC1Oc2ccccc2N(CC(=O)NCc2cc(OC)ccc2OC)C1=O | {
"ESOL (logS)": -8.5977244,
"LogP": 2.5242000000000004,
"Molecular Weight": 384.43200000000013,
"QED": 0.79382101707869
} | C21H24N2O5 | ['[8*]CC', '[1*]C(=O)CN1C(=O)C([13*])Oc2ccccc21', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)CN1C(=O)C([13*])Oc2ccccc21', '[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']], ['[8*]CC', '[1*]C(=O)CN1C(=O)C([13*])Oc2ccccc21', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16... |
O=S1(=O)N=C(NCCOCCO)Nc2ccc(Cl)cc21 | {
"ESOL (logS)": -5.1860550000000005,
"LogP": 0.4087000000000002,
"Molecular Weight": 319.77000000000004,
"QED": 0.6796958680687903
} | C11H14ClN3O4S | ['[5*]NC1=NS(=O)(=O)c2cc(Cl)ccc2N1', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CCO'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCO', ['3', '4']], ['[4*]CC[4*]', '[5*]NC1=NS(=O)(=O)c2cc(Cl)ccc2N1', ['4', '5']]] |
CCOC(=O)CSc1nnnn1-c1ccc(O)cc1 | {
"ESOL (logS)": -5.3284688,
"LogP": 1.0230999999999997,
"Molecular Weight": 280.309,
"QED": 0.6456216593034702
} | C11H12N4O3S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1nnnc1[14*]', '[16*]c1ccc(O)cc1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[9*]n1nnnc1[14*]', '[16*]c1ccc(O)cc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1nnnc1[14*]', ['11', '14']]] |
Cc1cccc(O[C@H](C)C(=O)NCCC[NH+]2CCCC2)c1 | {
"ESOL (logS)": -7.1595846,
"LogP": 0.9473200000000002,
"Molecular Weight": 291.415,
"QED": 0.7345934713058553
} | C17H27N2O2+ | ['[16*]c1cccc(C)c1', '[3*]O[3*]', '[1*]C(=O)[C@H]([4*])C', '[5*]N[5*]', '[4*]CCC[4*]', '[5*][NH+]1CCCC1'] | [['[1*]C(=O)[C@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)[C@H]([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(C)c1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*][NH+]1CCCC1', ['4', '5']]] |
COc1ccc(OC)c(Nc2c(-c3ccc4c(c3)CCCC4)c(=O)c2=O)c1 | {
"ESOL (logS)": -7.658356600000003,
"LogP": 3.5892000000000026,
"Molecular Weight": 363.4130000000002,
"QED": 0.7020266422254628
} | C22H21NO4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[5*]N[5*]', '[16*]c1c([16*])c(=O)c1=O', '[16*]c1ccc2c(c1)CCCC2'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1c([16*])c(=O)c1=O', ['5', '16']], ['[16*]c1c([16*])c(=O)c1=O', '[16*]c1ccc2c(c1)CCCC2', ['16', '16']]] |
COc1cccc(OCCCCN2CC(C)OC(C)C2)c1 | {
"ESOL (logS)": -8.4420654,
"LogP": 2.963400000000001,
"Molecular Weight": 293.407,
"QED": 0.723267517344331
} | C17H27NO3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]CCCC[4*]', '[5*]N1CC(C)OC(C)C1'] | [['[3*]O[3*]', '[4*]CCCC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CCCC[4*]', '[5*]N1CC(C)OC(C)C1', ['4', '5']]] |
CCOC(=O)N1N=C(c2ccc(OC)cc2)CC1c1cc(OC)c(OC)c(OC)c1 | {
"ESOL (logS)": -9.665657600000003,
"LogP": 4.0286000000000035,
"Molecular Weight": 414.45800000000025,
"QED": 0.6807206085506095
} | C22H26N2O6 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)N1N=C(c2ccc([16*])cc2)CC1[13*]', '[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)N1N=C(c2ccc([16*])cc2)CC1[13*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[1*]C(=O)N1N=C(c2ccc([16*])cc2)CC1[13*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c... |
CCO[C@H]1OC(C(N)=O)=C[C@@H](c2ccccc2)[C@@H]1CCCO | {
"ESOL (logS)": -7.727485800000001,
"LogP": 1.9209,
"Molecular Weight": 305.3740000000002,
"QED": 0.8061106277488017
} | C17H23NO4 | ['[4*]CC', '[3*]O[3*]', '[13*][C@H]1OC(C(N)=O)=C[C@@H]([15*])[C@@H]1[15*]', '[16*]c1ccccc1', '[8*]CCCO'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[13*][C@H]1OC(C(N)=O)=C[C@@H]([15*])[C@@H]1[15*]', ['3', '13']], ['[8*]CCCO', '[13*][C@H]1OC(C(N)=O)=C[C@@H]([15*])[C@@H]1[15*]', ['8', '15']], ['[13*][C@H]1OC(C(N)=O)=C[C@@H]([15*])[C@@H]1[15*]', '[16*]c1ccccc1', ['15', '16']]] |
O=C(CCCc1nnc2ccccn12)NCCc1ccco1 | {
"ESOL (logS)": -7.7362022,
"LogP": 2.0039,
"Molecular Weight": 298.34600000000006,
"QED": 0.7238998755637699
} | C16H18N4O2 | ['[1*]C(=O)CCC[8*]', '[14*]c1nnc2ccccn12', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1ccco1'] | [['[1*]C(=O)CCC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CCC[8*]', '[14*]c1nnc2ccccn12', ['8', '14']], ['[4*]CC[8*]', '[14*]c1ccco1', ['8', '14']]] |
Cc1cccc(N(C(=O)CCC(=O)Nc2ccccn2)C(C(=O)NC(C)C)c2ccc(O)cc2)c1 | {
"ESOL (logS)": -11.505732800000002,
"LogP": 4.113420000000003,
"Molecular Weight": 474.56100000000015,
"QED": 0.43209825500036764
} | C27H30N4O4 | ['[16*]c1cccc(C)c1', '[5*]N([5*])[5*]', '[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', '[14*]c1ccccn1', '[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', '[4*]C(C)C', '[16*]c1ccc(O)cc1'] | [['[1*]C(=O)CCC([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccccn1', ['5', '14']], ['[5*]N([5*])[5*]'... |
CSc1ccccc1NC(=O)CSc1[nH]nc(C)c1[N+](=O)[O-] | {
"ESOL (logS)": -7.789949400000001,
"LogP": 3.0790200000000008,
"Molecular Weight": 338.4140000000001,
"QED": 0.4767259056895792
} | C13H14N4O3S2 | ['[11*]SC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1[nH]nc(C)c1[N+](=O)[O-]'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[11*]S[11*]', '[14*]c1[nH]nc(C)c1[N+](=O)[O-]', ['11', '14']], ['[11*]SC', '[16*]c1ccccc1[16*]', ['11', '16']]] |
CCCN(C)C(=O)NCc1ccc(C)cc1N(C)C | {
"ESOL (logS)": -6.6208116000000015,
"LogP": 2.612420000000001,
"Molecular Weight": 263.385,
"QED": 0.8860833454371021
} | C15H25N3O | ['[4*]CCC', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(C)cc1[16*]', '[5*]N(C)C'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N(C)C', '[16*]c1ccc(C)cc1[16*]', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1[16*]', ['8', '16']]] |
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43CO)[C@@H]1CCC2=O | {
"ESOL (logS)": -4.118640800000002,
"LogP": 3.059800000000002,
"Molecular Weight": 302.4140000000001,
"QED": 0.8096758652820698
} | C19H26O3 | ['[15*][C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12', '[8*]CO'] | [['[8*]CO', '[15*][C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12', ['8', '15']]] |
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