smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
COC(=O)CCC(=O)Nc1nc2c(s1)CC(C)CC2 | {
"ESOL (logS)": -5.515211000000001,
"LogP": 2.1596,
"Molecular Weight": 282.36500000000007,
"QED": 0.859250967788761
} | C13H18N2O3S | ['[3*]OC', '[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', '[14*]c1nc2c(s1)CC(C)CC2'] | [['[1*]C(=O)CCC([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2c(s1)CC(C)CC2', ['5', '14']]] |
Cc1nc(C)c2c(n1)CCN(S(C)(=O)=O)CC2 | {
"ESOL (logS)": -2.1849197999999994,
"LogP": 0.4536399999999998,
"Molecular Weight": 255.34299999999996,
"QED": 0.7308413428967298
} | C11H17N3O2S | ['[5*]N1CCc2nc(C)nc(C)c2CC1', '[12*]S(C)(=O)=O'] | [['[5*]N1CCc2nc(C)nc(C)c2CC1', '[12*]S(C)(=O)=O', ['5', '12']]] |
Cn1c(C(=O)NCc2ccncc2)nc2c1CCN(S(C)(=O)=O)C2 | {
"ESOL (logS)": -4.543943200000001,
"LogP": 0.06280000000000019,
"Molecular Weight": 349.4160000000001,
"QED": 0.8419511743055227
} | C15H19N5O3S | ['[5*]N1CCc2c(nc([14*])n2C)C1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccncc1', '[12*]S(C)(=O)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCc2c(nc([14*])n2C)C1', '[12*]S(C)(=O)=O', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCc2c(nc([14*])n2C)C1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']]] |
Cn1cc(N2C(=O)CCC3C2CCN3C(=O)c2cccnc2)cn1 | {
"ESOL (logS)": -3.7791823999999994,
"LogP": 1.2251999999999996,
"Molecular Weight": 325.372,
"QED": 0.8323560203518118
} | C17H19N5O2 | ['[16*]c1cnn(C)c1', '[5*]N1CCC2C1CCC(=O)N2[10*]', '[1*]C([6*])=O', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N1CCC2C1CCC(=O)N2[10*]', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cccnc1', ['6', '16']], ['[5*]N1CCC2C1CCC(=O)N2[10*]', '[16*]c1cnn(C)c1', ['10', '16']]] |
Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3ccc(C(C)(C)C)cc3)CC2)c(C)c1 | {
"ESOL (logS)": -8.213392600000002,
"LogP": 3.290840000000002,
"Molecular Weight": 472.60700000000026,
"QED": 0.6237914409229617
} | C25H32N2O5S | ['[12*]S(=O)(=O)c1ccc(C)cc1C', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[8*]C(C)(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccc(C)cc1C', ['5', '12']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']]... |
CC1CC/C(=N\c2cc(N=[N+]=N)c(I)cc2Cl)N1 | {
"ESOL (logS)": -5.799848900000001,
"LogP": 3.928370000000002,
"Molecular Weight": 376.60900000000004,
"QED": 0.457942256575631
} | C11H12ClIN5+ | ['CC1CC/C(=N\\c2cc(N=[N+]=N)c(I)cc2Cl)N1'] | [] |
Cc1c(Br)c(C(=O)N2CCC3(CC2)OCCO3)nn1C | {
"ESOL (logS)": -3.3102714000000013,
"LogP": 1.4701200000000003,
"Molecular Weight": 344.2090000000001,
"QED": 0.7742986421605919
} | C13H18BrN3O3 | ['[14*]c1nn(C)c(C)c1Br', '[1*]C([6*])=O', '[5*]N1CCC2(CC1)OCCO2'] | [['[1*]C([6*])=O', '[5*]N1CCC2(CC1)OCCO2', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1nn(C)c(C)c1Br', ['6', '14']]] |
CN(C(=O)/C=C/C1CCCCC1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 | {
"ESOL (logS)": -8.601966000000004,
"LogP": 3.919800000000003,
"Molecular Weight": 492.66000000000037,
"QED": 0.6098672229840892
} | C30H40N2O4 | ['[5*]N([5*])C', '[1*]C(=O)C=[7*]', '[7*]=CC1CCCCC1', '[5*]N1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H]([15*])CC[C@@]3(O)[C@H]1C5', '[4*]C[8*]', '[15*]C1CC1'] | [['[1*]C(=O)C=[7*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H]([15*])CC[C@@]3(O)[C@H]1C5', ['4', '5']], ['[5*]N([5*])C', '[5*]N1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H]([15*])CC[C@@]3(O)[C@H]1C5', ['5', '15']], ['[1*]C(=O)C=[7*]', '[7*]=CC1CCCCC1', ['7', '7']], ['[4*]C[8*]', '[15*]C1CC1... |
O=C1N[C@H]2[C@H](OP(=O)(O)O)[C@H](O)[C@@H](O)[C@H](O)[C@@H]2c2cc3c(c(O)c21)OCO3.c1c[nH]cn1 | {
"ESOL (logS)": -1.995904200000001,
"LogP": -1.6996000000000004,
"Molecular Weight": 473.33100000000024,
"QED": 0.22857995973961748
} | C17H20N3O11P | ['[15*][C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H]2c3cc4c(c(O)c3C(=O)N[C@@H]12)OCO4', '[3*]OP(=O)(O)O', 'c1c[nH]cn1'] | [['[3*]OP(=O)(O)O', '[15*][C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H]2c3cc4c(c(O)c3C(=O)N[C@@H]12)OCO4', ['3', '15']]] |
Cc1nc(C(C)N(C)C(=O)c2cn(-c3ccccc3)nn2)c(C)s1 | {
"ESOL (logS)": -6.520447200000001,
"LogP": 3.173840000000002,
"Molecular Weight": 341.44000000000005,
"QED": 0.7310154790969424
} | C17H19N5OS | ['[14*]c1nc(C)sc1C', '[4*]C([8*])C', '[5*]N([5*])C', '[1*]C([6*])=O', '[9*]n1cc([14*])nn1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C([8*])C', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cc([14*])nn1', ['6', '14']], ['[4*]C([8*])C', '[14*]c1nc(C)sc1C', ['8', '14']], ['[9*]n1cc([14*])nn1', '[16*]c1ccccc1', ['9', '16']]] |
Cn1nc(C(=O)NCc2ccc(C(=O)O)cc2)cc1-c1ccc2[nH]c(-c3ccncc3)cc2c1 | {
"ESOL (logS)": -9.2341312,
"LogP": 4.258600000000002,
"Molecular Weight": 451.48600000000016,
"QED": 0.3570751324175782
} | C26H21N5O3 | ['[14*]c1cc([14*])n(C)n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[6*]C(=O)O', '[14*]c1cc2cc([16*])ccc2[nH]1', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])n(C)n1', ['6', '14']], ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1cc([14*])n(C)n1', '[14*]c1cc2cc([16*])ccc2[nH]1', ['14', '16']]... |
O=C(Nc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1)N1Cc2ccccc2C1 | {
"ESOL (logS)": -7.084345000000003,
"LogP": 4.196700000000003,
"Molecular Weight": 426.5200000000002,
"QED": 0.6831128023149192
} | C26H26N4O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', '[5*]N1Cc2ccccc2C1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1Cc2ccccc2C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
Cc1c(C(=O)c2ccc(Cl)cc2)c2ccccc2n1CCN1CCOCC1 | {
"ESOL (logS)": -8.274705800000003,
"LogP": 4.166320000000004,
"Molecular Weight": 382.8910000000003,
"QED": 0.6210838406631038
} | C22H23ClN2O2 | ['[9*]n1c(C)c([16*])c2ccccc21', '[6*]C([6*])=O', '[16*]c1ccc(Cl)cc1', '[4*]CC[8*]', '[5*]N1CCOCC1'] | [['[4*]CC[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[6*]C([6*])=O', '[9*]n1c(C)c([16*])c2ccccc21', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccc(Cl)cc1', ['6', '16']], ['[4*]CC[8*]', '[9*]n1c(C)c([16*])c2ccccc21', ['8', '9']]] |
COC(N)=O | {
"ESOL (logS)": 0.0743396,
"LogP": -0.2884999999999999,
"Molecular Weight": 75.067,
"QED": 0.42986182098555975
} | C2H5NO2 | ['[3*]OC', '[1*]C(N)=O'] | [['[1*]C(N)=O', '[3*]OC', ['1', '3']]] |
CCc1nnc(NC(=O)/C(C#N)=C/c2ccc(OCCOc3c(C)cccc3C)c(OC)c2)s1 | {
"ESOL (logS)": -12.592693400000005,
"LogP": 4.729420000000005,
"Molecular Weight": 478.57400000000024,
"QED": 0.25501185326839476
} | C25H26N4O4S | ['[8*]CC', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C(=O)C(=[7*])C#N', '[7*]=Cc1ccc([16*])c([16*])c1', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1c(C)cccc1C', '[3*]OC'] | [['[1*]C(=O)C(=[7*])C#N', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1c(C)cccc1C', ['3', '16']], ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]... |
CC[C@@H](NC(=O)Nc1nc(-c2ccncc2)cs1)c1ccccc1 | {
"ESOL (logS)": -8.063380200000003,
"LogP": 4.477900000000003,
"Molecular Weight": 338.4360000000001,
"QED": 0.7206843265366091
} | C18H18N4OS | ['[4*][C@@H]([8*])CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[16*]c1ccncc1', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H]([8*])CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[4*][C@@H]([8*])CC', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1csc([14*])n1', '[16*]c1ccncc1', ['14', '16']]] |
CC(CO)C(C)NC(=O)NCCC1Cc2ccccc2C1 | {
"ESOL (logS)": -7.0783114,
"LogP": 2.1075999999999997,
"Molecular Weight": 290.40700000000004,
"QED": 0.7512066166937561
} | C17H26N2O2 | ['[4*]C(C)C(C)CO', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[15*]C1Cc2ccccc2C1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C(C)CO', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[15*]C1Cc2ccccc2C1', ['8', '15']]] |
CC(C)(Cc1c[nH]c2ccccc12)NCC(O)COc1ccc(CCC(=O)O)cc1C#N | {
"ESOL (logS)": -12.232898200000003,
"LogP": 3.4073800000000016,
"Molecular Weight": 435.5240000000003,
"QED": 0.3665596214223909
} | C25H29N3O4 | ['[4*]C(C)(C)C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[4*]CC(O)C[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])c(C#N)c1', '[8*]CCC(=O)O'] | [['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(C#N)c1', ['3', '16']], ['[4*]C(C)(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC(O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)(C)C[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']], ['[8*]CCC(=O)O', '[16*]c1ccc([16*])c(C#N)c1', ['8', '16']]] |
CN(C)c1ccc(-c2nc3cc(Br)cnc3[nH]2)cc1 | {
"ESOL (logS)": -5.198220000000001,
"LogP": 3.453400000000001,
"Molecular Weight": 317.19,
"QED": 0.7871880051285067
} | C14H13BrN4 | ['[5*]N(C)C', '[16*]c1ccc([16*])cc1', '[14*]c1nc2cc(Br)cnc2[nH]1'] | [['[5*]N(C)C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[14*]c1nc2cc(Br)cnc2[nH]1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CCOc1ccc(F)c(C(=O)Nc2cc(C)n(C)n2)c1F | {
"ESOL (logS)": -5.9751554,
"LogP": 2.6577200000000003,
"Molecular Weight": 295.289,
"QED": 0.9431228536761566
} | C14H15F2N3O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc(F)c([16*])c1F', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cc(C)n(C)n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)c([16*])c1F', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc(C)n(C)n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c([16*])c1F', ['6', '16']]] |
CN1CCCN(c2nc(-c3ccncc3)cnc2N2CCCC2)CC1 | {
"ESOL (logS)": -5.199286800000001,
"LogP": 2.2806999999999995,
"Molecular Weight": 338.4590000000003,
"QED": 0.855679027968092
} | C19H26N6 | ['[5*]N1CCCN(C)CC1', '[14*]c1cnc([14*])c([14*])n1', '[16*]c1ccncc1', '[5*]N1CCCC1'] | [['[5*]N1CCCN(C)CC1', '[14*]c1cnc([14*])c([14*])n1', ['5', '14']], ['[5*]N1CCCC1', '[14*]c1cnc([14*])c([14*])n1', ['5', '14']], ['[14*]c1cnc([14*])c([14*])n1', '[16*]c1ccncc1', ['14', '16']]] |
Cc1noc(C)c1CC(=O)N(C)Cc1ccc(C(C)C)cc1 | {
"ESOL (logS)": -7.482534600000002,
"LogP": 3.615940000000003,
"Molecular Weight": 300.40200000000004,
"QED": 0.8470251896056868
} | C18H24N2O2 | ['[16*]c1c(C)noc1C', '[1*]C(=O)C[8*]', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[8*]C(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1c(C)noc1C', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC(C)=CCOc1cccc(C(=O)N2CCc3[nH]ncc3C2)c1 | {
"ESOL (logS)": -6.327103000000001,
"LogP": 2.9532000000000007,
"Molecular Weight": 311.38500000000005,
"QED": 0.8832399860205901
} | C18H21N3O2 | ['[7*]=C(C)C', '[4*]CC=[7*]', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N1CCc2[nH]ncc2C1'] | [['[1*]C([6*])=O', '[5*]N1CCc2[nH]ncc2C1', ['1', '5']], ['[3*]O[3*]', '[4*]CC=[7*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[7*]=C(C)C', '[4*]CC=[7*]', ['7', '7']]] |
O=C(NCCC1CCCC1)C1Cc2ccccc2O1 | {
"ESOL (logS)": -5.902521800000001,
"LogP": 2.686600000000001,
"Molecular Weight": 259.349,
"QED": 0.9025023973540469
} | C16H21NO2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[15*]C1CCCC1', '[13*]C1Cc2ccccc2O1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*]C1Cc2ccccc2O1', ['6', '13']], ['[4*]CC[8*]', '[15*]C1CCCC1', ['8', '15']]] |
CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCCCCCN2C(=O)c3ccccc3C2=O)c1 | {
"ESOL (logS)": -22.452210800000007,
"LogP": 8.826100000000006,
"Molecular Weight": 535.7690000000005,
"QED": 0.14410319073213393
} | C34H49NO4 | ['[8*]C(C)(C)CCCCCC', '[16*]c1cc([16*])cc(O)c1', '[3*]O[3*]', '[4*]CCCCCCCCCCC[8*]', '[10*]N1C(=O)c2ccccc2C1=O'] | [['[3*]O[3*]', '[4*]CCCCCCCCCCC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc([16*])cc(O)c1', ['3', '16']], ['[4*]CCCCCCCCCCC[8*]', '[10*]N1C(=O)c2ccccc2C1=O', ['8', '10']], ['[8*]C(C)(C)CCCCCC', '[16*]c1cc([16*])cc(O)c1', ['8', '16']]] |
NC(=O)c1ccccc1NC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1 | {
"ESOL (logS)": -11.087112200000002,
"LogP": 5.630700000000004,
"Molecular Weight": 491.57600000000014,
"QED": 0.2729832676507463
} | C28H21N5O2S | ['[6*]C(N)=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[11*]S[11*]', '[7*]=Cc1n[nH]c2cc([16*])ccc12', '[7*]=Cc1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[7*]=Cc1n[nH]c2cc([16*])ccc12', '[7*]=Cc1ccccn1', ['7', '7']], ['[11*]S[11*]', '[16*]c1ccccc1[16*]', ['11', '16']], ['... |
COc1c[nH]c(C(=O)N2CCCCC2c2cccnc2)cc1=O | {
"ESOL (logS)": -5.0247304,
"LogP": 2.1459,
"Molecular Weight": 313.357,
"QED": 0.9418132863891704
} | C17H19N3O3 | ['[3*]OC', '[14*]c1cc(=O)c([16*])c[nH]1', '[1*]C([6*])=O', '[5*]N1CCCCC1[13*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N1CCCCC1[13*]', ['1', '5']], ['[3*]OC', '[14*]c1cc(=O)c([16*])c[nH]1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1cc(=O)c([16*])c[nH]1', ['6', '14']], ['[5*]N1CCCCC1[13*]', '[16*]c1cccnc1', ['13', '16']]] |
COCC(C)(C#N)NC(=O)c1cnn(-c2ccncc2)c1C | {
"ESOL (logS)": -5.7114168,
"LogP": 1.2341999999999997,
"Molecular Weight": 299.33400000000006,
"QED": 0.896114091810531
} | C15H17N5O2 | ['[3*]OC', '[4*]CC([4*])(C)C#N', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1ncc([16*])c1C', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC([4*])(C)C#N', ['3', '4']], ['[4*]CC([4*])(C)C#N', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1C', ['6', '16']], ['[9*]n1ncc([16*])c1C', '[16*]c1ccncc1', ['9', '16']]] |
Cc1ccc(C(C)NC(=O)NC2CCN(c3c(F)cccc3F)C2)o1 | {
"ESOL (logS)": -6.844513800000001,
"LogP": 3.505320000000002,
"Molecular Weight": 349.3810000000001,
"QED": 0.8881326267684476
} | C18H21F2N3O2 | ['[14*]c1ccc(C)o1', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[5*]N1CCC([15*])C1', '[16*]c1c(F)cccc1F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])C1', '[16*]c1c(F)cccc1F', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCC([15*])C1', ['5', '15']], ['[4*]C([8*])C', '[14*]c1ccc(C)o1', ['8', '14']]] |
FC(F)CNC[C@H]1CC[C@H](c2nnn3cnc4[nH]ccc4c23)CC1 | {
"ESOL (logS)": -6.873601800000001,
"LogP": 2.7341000000000006,
"Molecular Weight": 334.37400000000014,
"QED": 0.752553164738427
} | C16H20F2N6 | ['[4*]CC(F)F', '[5*]N[5*]', '[4*]C[8*]', '[15*][C@H]1CC[C@H]([15*])CC1', '[14*]c1nnn2cnc3[nH]ccc3c12'] | [['[4*]CC(F)F', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[15*][C@H]1CC[C@H]([15*])CC1', ['8', '15']], ['[14*]c1nnn2cnc3[nH]ccc3c12', '[15*][C@H]1CC[C@H]([15*])CC1', ['14', '15']]] |
CC[C@@]1(C(N)=O)OC(=O)c2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 | {
"ESOL (logS)": -4.1607194,
"LogP": 1.6862,
"Molecular Weight": 361.357,
"QED": 0.5471826643405746
} | C20H15N3O4 | ['CC[C@@]1(C(N)=O)OC(=O)c2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1'] | [] |
O=C1/C(=C\Nc2nnc(-c3ccccc3)c(-c3ccccc3)n2)c2ccccc2C(=O)N1c1cccc(C(F)(F)F)c1 | {
"ESOL (logS)": -10.896513800000005,
"LogP": 6.864400000000003,
"Molecular Weight": 563.5390000000003,
"QED": 0.18563910445429568
} | C32H20F3N5O2 | ['[5*]N/C=C1\\C(=O)N([10*])C(=O)c2ccccc21', '[14*]c1nnc([14*])c([14*])n1', '[16*]c1ccccc1', '[16*]c1ccccc1', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[5*]N/C=C1\\C(=O)N([10*])C(=O)c2ccccc21', '[14*]c1nnc([14*])c([14*])n1', ['5', '14']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']], ['[5*]N/C=C1\\C(=O)N([10*])C(=O)c2ccccc21', '[16*]c1cccc([16*])c1', ['10', '16']], ['[14*]c1nnc([14*])c([14*])n1', '[16*]c1ccccc1', ['14', '16']], ['[14*]c1nnc([14*])c([14*])n... |
CC(C)(C)NC(=O)Nc1cccc(C(F)(F)F)c1 | {
"ESOL (logS)": -4.279607800000001,
"LogP": 3.6254000000000017,
"Molecular Weight": 260.25899999999996,
"QED": 0.7950563318092174
} | C12H15F3N2O | ['[4*]C(C)(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']]] |
Nc1ncccc1-c1cc(Cc2ccc(COc3ccccc3)cc2)no1 | {
"ESOL (logS)": -8.927778600000002,
"LogP": 4.4886000000000035,
"Molecular Weight": 357.413,
"QED": 0.5502672774902868
} | C22H19N3O2 | ['[16*]c1cccnc1N', '[14*]c1cc([14*])on1', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[8*]C[8*]', '[14*]c1cc([14*])on1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1cc([14*])on1', '[16*]c1cccnc1N', ['14', '16']]] |
Cc1cc(C(=O)NC2(c3nc(C)no3)CCCCC2)[nH]n1 | {
"ESOL (logS)": -4.651233999999999,
"LogP": 1.9989399999999997,
"Molecular Weight": 289.33899999999994,
"QED": 0.9003929398032069
} | C14H19N5O2 | ['[14*]c1cc(C)n[nH]1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1([15*])CCCCC1', '[14*]c1nc(C)no1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[15*]C1([15*])CCCCC1', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc(C)n[nH]1', ['6', '14']], ['[14*]c1nc(C)no1', '[15*]C1([15*])CCCCC1', ['14', '15']]] |
COc1ccc(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)cc1OC | {
"ESOL (logS)": -7.256131200000001,
"LogP": 4.1140000000000025,
"Molecular Weight": 343.27600000000007,
"QED": 0.8499957133561153
} | C16H13F4NO3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', '[8*]C(F)(F)F', '[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(F)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc(F)c([16*])c1', [... |
CC1CCC(NC(=O)Nc2ccnc(C(=O)N(C)C)c2)C(C)C1 | {
"ESOL (logS)": -5.4238582000000015,
"LogP": 2.7296000000000014,
"Molecular Weight": 318.4210000000001,
"QED": 0.8996396369569024
} | C17H26N4O2 | ['[15*]C1CCC(C)CC1C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1cc([16*])ccn1', '[1*]C([6*])=O', '[5*]N(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc([16*])ccn1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCC(C)CC1C', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', ['6', '14']]] |
CC(C)n1ncc2cc(C(=O)Nc3ccc4oc5ccccc5c4c3)cnc21 | {
"ESOL (logS)": -7.213811400000003,
"LogP": 5.1639000000000035,
"Molecular Weight": 370.4120000000001,
"QED": 0.47577275893439586
} | C22H18N4O2 | ['[8*]C(C)C', '[9*]n1ncc2cc([16*])cnc21', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2oc3ccccc3c2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2oc3ccccc3c2c1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1ncc2cc([16*])cnc21', ['6', '16']], ['[8*]C(C)C', '[9*]n1ncc2cc([16*])cnc21', ['8', '9']]] |
CC(=O)N(CCC1(c2ccccc2)CCOC(C)(C)C1)c1ccccc1 | {
"ESOL (logS)": -8.709896000000004,
"LogP": 4.956600000000005,
"Molecular Weight": 351.49000000000007,
"QED": 0.7620879583097586
} | C23H29NO2 | ['[1*]C(C)=O', '[5*]N([5*])[5*]', '[4*]CC[8*]', '[15*]C1([15*])CCOC(C)(C)C1', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']], ['[4*]CC[8*]', '[15*]C1([15*])CCOC(C)(C)C1', ['8', '15']], ['[15*]C1([15*])CCOC(C)(C)C1', '[16*]c1ccccc1', ['15', '16']]] |
CN1CCC(c2[nH]c(-c3ccc(F)cc3)c(-c3ccncc3)c2Cl)CC1 | {
"ESOL (logS)": -7.522802200000003,
"LogP": 5.345400000000004,
"Molecular Weight": 369.8710000000001,
"QED": 0.6748314783779736
} | C21H21ClFN3 | ['[15*]C1CCN(C)CC1', '[14*]c1[nH]c([14*])c(Cl)c1[16*]', '[16*]c1ccc(F)cc1', '[16*]c1ccncc1'] | [['[14*]c1[nH]c([14*])c(Cl)c1[16*]', '[15*]C1CCN(C)CC1', ['14', '15']], ['[14*]c1[nH]c([14*])c(Cl)c1[16*]', '[16*]c1ccc(F)cc1', ['14', '16']], ['[14*]c1[nH]c([14*])c(Cl)c1[16*]', '[16*]c1ccncc1', ['16', '16']]] |
Cc1cc(Cl)c(N2C(=O)c3nccnc3C2=O)c(Cl)c1 | {
"ESOL (logS)": -4.0485934000000015,
"LogP": 2.8924200000000013,
"Molecular Weight": 308.124,
"QED": 0.7599473473933103
} | C13H7Cl2N3O2 | ['[16*]c1c(Cl)cc(C)cc1Cl', '[10*]N1C(=O)c2nccnc2C1=O'] | [['[10*]N1C(=O)c2nccnc2C1=O', '[16*]c1c(Cl)cc(C)cc1Cl', ['10', '16']]] |
CC(C)(C)Oc1cc(CNC(=O)CCc2ccncc2)ccn1 | {
"ESOL (logS)": -7.7219132,
"LogP": 2.9029000000000016,
"Molecular Weight": 313.40099999999995,
"QED": 0.8903839167583472
} | C18H23N3O2 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[14*]c1cc([16*])ccn1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[16*]c1ccncc1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc([16*])ccn1', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc([16*])ccn1', ['8', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1ccncc1', ['8', '16']]] |
COc1ccc(-n2cnc([N+](=O)[O-])c2)cc1OC | {
"ESOL (logS)": -5.0817522,
"LogP": 1.7976999999999999,
"Molecular Weight": 249.226,
"QED": 0.6093170852429091
} | C11H11N3O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[9*]n1cnc([N+](=O)[O-])c1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[9*]n1cnc([N+](=O)[O-])c1', '[16*]c1ccc([16*])c([16*])c1', ['9', '16']]] |
Cc1ccc(C(=O)NC(=S)NCCCN2CCOCC2)cc1 | {
"ESOL (logS)": -5.9695858,
"LogP": 1.3216199999999996,
"Molecular Weight": 321.4460000000001,
"QED": 0.6327718133125279
} | C16H23N3O2S | ['[16*]c1ccc(C)cc1', '[1*]C([6*])=O', '[5*]NC(=S)N[5*]', '[4*]CCC[4*]', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]NC(=S)N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]NC(=S)N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']]] |
CCN(c1ccccc1)c1cccc(N2C(=O)c3ccccc3C2(O)c2ccc3[nH]c(NC(=O)OC)nc3c2)c1 | {
"ESOL (logS)": -10.618635600000005,
"LogP": 5.753000000000006,
"Molecular Weight": 533.5880000000002,
"QED": 0.25625370876146947
} | C31H27N5O4 | ['[4*]CC', '[5*]N([5*])[5*]', '[16*]c1ccccc1', '[16*]c1cccc([16*])c1', '[10*]N1C(=O)c2ccccc2C1(O)c1ccc2[nH]c([14*])nc2c1', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]OC'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[10*]N1C(=O)c2ccccc2C1(O)c1ccc2[nH]c([14*])nc2c1', ['5', '14']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']], ['[5*]N([5*])[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['... |
CN(C)C(=O)C1(c2cc(-c3ccccc3F)on2)CC1 | {
"ESOL (logS)": -5.200944,
"LogP": 2.6005000000000003,
"Molecular Weight": 274.2950000000001,
"QED": 0.8639287686338226
} | C15H15FN2O2 | ['[5*]N(C)C', '[1*]C([6*])=O', '[15*]C1([15*])CC1', '[14*]c1cc([14*])on1', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C([6*])=O', '[15*]C1([15*])CC1', ['6', '15']], ['[14*]c1cc([14*])on1', '[15*]C1([15*])CC1', ['14', '15']], ['[14*]c1cc([14*])on1', '[16*]c1ccccc1F', ['14', '16']]] |
COc1ccccc1-c1cnn2c(NCCc3ccccc3)cc(C)nc12 | {
"ESOL (logS)": -8.858148600000002,
"LogP": 4.3679200000000025,
"Molecular Weight": 358.44500000000005,
"QED": 0.5560687099300754
} | C22H22N4O | ['[3*]OC', '[16*]c1ccccc1[16*]', '[14*]c1cc(C)nc2c([16*])cnn12', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)nc2c([16*])cnn12', ['5', '14']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[16*]c1ccccc1[16*]', '[14*]c1cc(C)nc2c([16*])cnn12', ['16', '16']]] |
CN(C(=O)c1cccc(-n2cccc2)c1)c1nccs1 | {
"ESOL (logS)": -5.5753592,
"LogP": 3.2104000000000017,
"Molecular Weight": 283.356,
"QED": 0.7399944827832684
} | C15H13N3OS | ['[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[9*]n1cccc1', '[14*]c1nccs1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[14*]c1nccs1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[9*]n1cccc1', '[16*]c1cccc([16*])c1', ['9', '16']]] |
OC1(c2ccncc2)Cc2ccccc2C2=NCCN21 | {
"ESOL (logS)": -2.8684351999999995,
"LogP": 1.5452,
"Molecular Weight": 265.316,
"QED": 0.8506858061623954
} | C16H15N3O | ['[13*]C1(O)Cc2ccccc2C2=NCCN21', '[16*]c1ccncc1'] | [['[13*]C1(O)Cc2ccccc2C2=NCCN21', '[16*]c1ccncc1', ['13', '16']]] |
CC(CNc1ccc(Cl)cc1)(CNc1ccc(Cl)cc1)[N+](=O)[O-] | {
"ESOL (logS)": -9.6885334,
"LogP": 4.552800000000003,
"Molecular Weight": 354.2370000000001,
"QED": 0.5653382543231348
} | C16H17Cl2N3O2 | ['[4*]CC(C)(C[4*])[N+](=O)[O-]', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1'] | [['[4*]CC(C)(C[4*])[N+](=O)[O-]', '[5*]N[5*]', ['4', '5']], ['[4*]CC(C)(C[4*])[N+](=O)[O-]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']]] |
CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCCCC2)cs1)C(C)C | {
"ESOL (logS)": -18.765938600000002,
"LogP": 4.989200000000005,
"Molecular Weight": 753.0229999999998,
"QED": 0.22885111997857077
} | C40H60N6O6S | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C([6*])=O', '[13*][C@H]1CCCCN1C', '[5*]N([5*])C', '[4*][C@H](C[C@@H]([4*])[8*])C(C)C', '[3*]O[3*]', '[1*]C(C)=O', '[14*]c1csc([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N1CCCCC1'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N([5*])C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N1CCCCC1', ['1', '5']], ['[3*]O[3*]', '[4*][C@H](C[C@@H]([4*])[8*])C(C)C', ['3', '4']], ... |
CCCCN(C)C(=O)c1cc(Br)ccc1F | {
"ESOL (logS)": -6.7005810000000015,
"LogP": 3.460300000000002,
"Molecular Weight": 288.15999999999997,
"QED": 0.8305239345628493
} | C12H15BrFNO | ['[4*]CCCC', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1cc(Br)ccc1F'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CCCC', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(Br)ccc1F', ['6', '16']]] |
COc1cc(C[NH2+]Cc2ccc(OC)c(Br)c2)ccn1 | {
"ESOL (logS)": -7.451682,
"LogP": 2.1249000000000002,
"Molecular Weight": 338.225,
"QED": 0.8778220049420703
} | C15H18BrN2O2+ | ['[3*]OC', '[14*]c1cc([16*])ccn1', '[4*]C[8*]', '[5*][NH2+][5*]', '[4*]C[8*]', '[16*]c1ccc([16*])c(Br)c1', '[3*]OC'] | [['[3*]OC', '[14*]c1cc([16*])ccn1', ['3', '14']], ['[3*]OC', '[16*]c1ccc([16*])c(Br)c1', ['3', '16']], ['[4*]C[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc([16*])ccn1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])c(Br)c1', ['8', '16']]] |
O=C(NCc1ccccc1)c1noc2c1COc1ccccc1-2 | {
"ESOL (logS)": -5.622510200000001,
"LogP": 3.1640000000000015,
"Molecular Weight": 306.32099999999997,
"QED": 0.8070055297305546
} | C18H14N2O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[14*]c1noc2c1COc1ccccc1-2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1noc2c1COc1ccccc1-2', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1[nH]c2ccccc2c1C1=C(C#N)[C@@]2(C(=O)c3cccc4cccc2c34)C(C#N)=C(N)O1 | {
"ESOL (logS)": -5.749621600000003,
"LogP": 4.722580000000003,
"Molecular Weight": 428.45100000000014,
"QED": 0.4549570941065687
} | C27H16N4O2 | ['Cc1[nH]c2ccccc2c1C1=C(C#N)[C@@]2(C(=O)c3cccc4cccc2c34)C(C#N)=C(N)O1'] | [] |
Nc1cc(C(F)F)c(-c2nc(N3C[C@H]4C[C@@H]3CO4)nc(N3C[C@H]4C[C@@H]3CO4)n2)cn1 | {
"ESOL (logS)": -5.615296000000001,
"LogP": 1.4083999999999997,
"Molecular Weight": 417.4200000000002,
"QED": 0.7908489281593156
} | C19H21F2N7O2 | ['[16*]c1cnc(N)cc1[16*]', '[8*]C(F)F', '[14*]c1nc([14*])nc([14*])n1', '[5*]N1C[C@H]2C[C@@H]1CO2', '[5*]N1C[C@H]2C[C@@H]1CO2'] | [['[5*]N1C[C@H]2C[C@@H]1CO2', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N1C[C@H]2C[C@@H]1CO2', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[8*]C(F)F', '[16*]c1cnc(N)cc1[16*]', ['8', '16']], ['[14*]c1nc([14*])nc([14*])n1', '[16*]c1cnc(N)cc1[16*]', ['14', '16']]] |
CCOC(=O)C1=C(C)Nc2nc(SC)nn2C1c1ccc(C)o1 | {
"ESOL (logS)": -6.013940800000002,
"LogP": 2.753420000000001,
"Molecular Weight": 334.4010000000001,
"QED": 0.6797539440907896
} | C15H18N4O3S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C1=C(C)Nc2nc([14*])nn2C1c1ccc(C)o1', '[11*]SC'] | [['[1*]C(=O)C1=C(C)Nc2nc([14*])nn2C1c1ccc(C)o1', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[11*]SC', '[1*]C(=O)C1=C(C)Nc2nc([14*])nn2C1c1ccc(C)o1', ['11', '14']]] |
CCc1ccc(C(C)(C)NC(=O)CNC(=O)NC)cc1 | {
"ESOL (logS)": -5.8931406,
"LogP": 1.5292999999999999,
"Molecular Weight": 277.368,
"QED": 0.7636045282327691
} | C15H23N3O2 | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[4*]C([8*])(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]NC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]NC', ['1', '5']], ['[4*]C([8*])(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C([8*])(C)C', '[16*]c1ccc([16*])cc1', ['8',... |
O=C(NCCc1nc(-c2ccc(F)cc2)c[nH]1)c1nc2ccccc2c(=O)[nH]1 | {
"ESOL (logS)": -6.945373800000001,
"LogP": 2.4248000000000003,
"Molecular Weight": 377.37900000000013,
"QED": 0.4968510661331198
} | C20H16FN5O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1c[nH]c([14*])n1', '[16*]c1ccc(F)cc1', '[14*]c1nc2ccccc2c(=O)[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc2ccccc2c(=O)[nH]1', ['6', '14']], ['[4*]CC[8*]', '[14*]c1c[nH]c([14*])n1', ['8', '14']], ['[14*]c1c[nH]c([14*])n1', '[16*]c1ccc(F)cc1', ['14', '16']]] |
CCn1cc(C(=O)NCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c4csc(N)n4)[C@H]3SC2)c(=O)c2cc(O)c(O)cc21 | {
"ESOL (logS)": -11.106476600000002,
"LogP": 0.22380000000000144,
"Molecular Weight": 715.7230000000002,
"QED": 0.0605863960973629
} | C29H29N7O11S2 | ['[8*]CC', '[9*]n1cc([16*])c(=O)c2cc(O)c(O)cc21', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC1=C(C(=O)O)N2C(=O)[C@@H]([15*])[C@H]2SC1', '[5*]N[5*]', '[1*]C(=O)/C(=N\\O[3*])c1csc(N)n1', '[4*]C(C)(C)C(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)/C(=N\\O[3*])c1csc(N)n1', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)/C(=N\\O[3*])c1csc(N)n1', '[4*]C(C)(C)C(=O)O', ['3', '4']], ['[4*]CC1=C(C(=O)O)N2C(=O)[C@@H]([15*])[C@H]2SC1', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[4*]CC1=C(C(=O)O)N2C(=O)[C@@H]([15*])[C@H]2SC1', ... |
Cc1ccc(S(=O)(=O)Nc2cccc(S(C)=O)c2)c(C)c1 | {
"ESOL (logS)": -6.331555000000002,
"LogP": 2.8416400000000017,
"Molecular Weight": 323.4390000000001,
"QED": 0.9408219132759571
} | C15H17NO3S2 | ['[12*]S(=O)(=O)c1ccc(C)cc1C', '[5*]N[5*]', '[16*]c1cccc(S(C)=O)c1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1C', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc(S(C)=O)c1', ['5', '16']]] |
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCCC4)CS[C@H]12)c1csc(N)n1.O=S(=O)(O)O | {
"ESOL (logS)": -7.026351000000006,
"LogP": -1.3065999999999933,
"Molecular Weight": 626.6950000000004,
"QED": 0.09235705492669734
} | C23H26N6O9S3 | ['[1*]C(=O)/C(=N\\OC)c1csc(N)n1', '[5*]N[5*]', '[15*][C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCCC4)CS[C@H]12', 'O=S(=O)(O)O'] | [['[1*]C(=O)/C(=N\\OC)c1csc(N)n1', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*][C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCCC4)CS[C@H]12', ['5', '15']]] |
CCCCC(=O)NCc1cn(-c2ccccc2)nc1-c1ccncc1 | {
"ESOL (logS)": -9.120063600000002,
"LogP": 3.740700000000002,
"Molecular Weight": 334.4230000000001,
"QED": 0.7158414272304922
} | C20H22N4O | ['[1*]C(=O)CCCC', '[5*]N[5*]', '[4*]C[8*]', '[9*]n1cc([16*])c([14*])n1', '[16*]c1ccccc1', '[16*]c1ccncc1'] | [['[1*]C(=O)CCCC', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[9*]n1cc([16*])c([14*])n1', ['8', '16']], ['[9*]n1cc([16*])c([14*])n1', '[16*]c1ccccc1', ['9', '16']], ['[9*]n1cc([16*])c([14*])n1', '[16*]c1ccncc1', ['14', '16']]] |
Cc1ccc(S(=O)(=O)N(C)Cc2ccoc2C)cc1Cl | {
"ESOL (logS)": -6.671037400000002,
"LogP": 3.3705400000000028,
"Molecular Weight": 313.80600000000004,
"QED": 0.8692453426507369
} | C14H16ClNO3S | ['[12*]S(=O)(=O)c1ccc(C)c(Cl)c1', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccoc1C'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc(C)c(Cl)c1', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccoc1C', ['8', '16']]] |
CC(=O)c1cnn(-c2cc(Nc3ccc(F)cc3)ncn2)c1C | {
"ESOL (logS)": -6.193476600000001,
"LogP": 3.056020000000001,
"Molecular Weight": 311.32000000000005,
"QED": 0.7497033831879558
} | C16H14FN5O | ['[6*]C(C)=O', '[9*]n1ncc([16*])c1C', '[14*]c1cc([14*])ncn1', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[5*]N[5*]', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[6*]C(C)=O', '[9*]n1ncc([16*])c1C', ['6', '16']], ['[9*]n1ncc([16*])c1C', '[14*]c1cc([14*])ncn1', ['9', '14']]] |
CCOc1ncccc1C(=O)OCC(=O)N1CCCC1 | {
"ESOL (logS)": -5.7289946,
"LogP": 1.2595,
"Molecular Weight": 278.308,
"QED": 0.7583922347058913
} | C14H18N2O4 | ['[4*]CC', '[3*]O[3*]', '[14*]c1ncccc1[16*]', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N1CCCC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']]] |
COc1ccc(CC(=O)Nc2ccc(S(N)(=O)=O)cc2F)cc1 | {
"ESOL (logS)": -6.289459,
"LogP": 1.6628999999999998,
"Molecular Weight": 338.36,
"QED": 0.8660284258568338
} | C15H15FN2O4S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccc(S(N)(=O)=O)cc1F'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(S(N)(=O)=O)cc1F', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
c1ccc2cc(CN(C3CCC3)C3CCNCC3)ccc2c1 | {
"ESOL (logS)": -6.913709400000002,
"LogP": 3.9463000000000026,
"Molecular Weight": 294.44199999999995,
"QED": 0.9183748534105901
} | C20H26N2 | ['[16*]c1ccc2ccccc2c1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[15*]C1CCC1', '[15*]C1CCNCC1'] | [['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CCC1', ['5', '15']], ['[5*]N([5*])[5*]', '[15*]C1CCNCC1', ['5', '15']], ['[4*]C[8*]', '[16*]c1ccc2ccccc2c1', ['8', '16']]] |
CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)NCc1ccc(CNC(=O)OC(C)(C)C)cc1)C(=O)OC(C)(C)C | {
"ESOL (logS)": -12.310601000000002,
"LogP": 3.850600000000002,
"Molecular Weight": 543.6650000000002,
"QED": 0.3322657147473427
} | C28H41N5O6 | ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nc[nH]c1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=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']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']],... |
Cc1csc(NC(=O)c2ccc(Cl)cc2Cl)n1 | {
"ESOL (logS)": -5.3631508000000006,
"LogP": 4.010620000000001,
"Molecular Weight": 287.171,
"QED": 0.9063131318570098
} | C11H8Cl2N2OS | ['[14*]c1nc(C)cs1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc(C)cs1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1Cl', ['6', '16']]] |
CC/C(C)=N/O | {
"ESOL (logS)": -1.7074513999999996,
"LogP": 1.2465,
"Molecular Weight": 87.12199999999999,
"QED": 0.29113984038925234
} | C4H9NO | ['CC/C(C)=N/O'] | [] |
Cc1ccc(Cl)c(OCC(O)CN2CCOCC2)c1 | {
"ESOL (logS)": -6.065581800000001,
"LogP": 1.72032,
"Molecular Weight": 285.7710000000001,
"QED": 0.8944670793168961
} | C14H20ClNO3 | ['[16*]c1cc(C)ccc1Cl', '[3*]O[3*]', '[4*]CC(O)C[4*]', '[5*]N1CCOCC1'] | [['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(C)ccc1Cl', ['3', '16']], ['[4*]CC(O)C[4*]', '[5*]N1CCOCC1', ['4', '5']]] |
C#CCOc1cnc(C(=O)Nc2cccc(C3(C)CC(=O)N(C)C(N)=N3)c2)cn1 | {
"ESOL (logS)": -6.0927248,
"LogP": 1.1328999999999996,
"Molecular Weight": 392.4190000000001,
"QED": 0.7356726202427476
} | C20H20N6O3 | ['[4*]CC#C', '[3*]O[3*]', '[14*]c1cnc([14*])cn1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[13*]C1(C)CC(=O)N(C)C(N)=N1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC#C', ['3', '4']], ['[3*]O[3*]', '[14*]c1cnc([14*])cn1', ['3', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cnc([14*])cn1', ['6', '14']], ['[13*]C1(C)CC(=O)N(C)C(N)=N1', '[16*]c1cccc([16*])c1', ['13', '16']]] |
NC(=O)c1csc(-c2nc(CC(=O)Nc3ccccc3)no2)c1 | {
"ESOL (logS)": -6.3570546,
"LogP": 2.0782,
"Molecular Weight": 328.353,
"QED": 0.7445855692720319
} | C15H12N4O3S | ['[6*]C(N)=O', '[14*]c1cc([16*])cs1', '[14*]c1noc([14*])n1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[6*]C(N)=O', '[14*]c1cc([16*])cs1', ['6', '16']], ['[1*]C(=O)C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1cc([16*])cs1', '[14*]c1noc([14*])n1', ['14', '14']]] |
CC(=O)c1ccc(NC(=O)NCCn2nc3ccccn3c2=O)cc1 | {
"ESOL (logS)": -6.073790000000001,
"LogP": 1.5203000000000002,
"Molecular Weight": 339.355,
"QED": 0.6887541381721274
} | C17H17N5O3 | ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[9*]n1nc2ccccn2c1=O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]CC[8*]', '[9*]n1nc2ccccn2c1=O', ['8', '9']]] |
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCC1CCCO1 | {
"ESOL (logS)": -6.010994600000001,
"LogP": 0.92472,
"Molecular Weight": 368.45500000000015,
"QED": 0.8355658259939667
} | C17H24N2O5S | ['[12*]S(=O)(=O)c1ccc(C)c([16*])c1', '[5*]N1CCOCC1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCOCC1', '[12*]S(=O)(=O)c1ccc(C)c([16*])c1', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc(C)c([16*])c1', ['6', '16']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']]] |
CNC(CCC(=O)OC)C(=O)c1cc(C)ccc1C | {
"ESOL (logS)": -6.8599136,
"LogP": 2.0273399999999997,
"Molecular Weight": 263.337,
"QED": 0.6300005805992044
} | C15H21NO3 | ['[5*]NC', '[1*]C(=O)CCC([4*])C([6*])=O', '[3*]OC', '[16*]c1cc(C)ccc1C'] | [['[1*]C(=O)CCC([4*])C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)CCC([4*])C([6*])=O', '[5*]NC', ['4', '5']], ['[1*]C(=O)CCC([4*])C([6*])=O', '[16*]c1cc(C)ccc1C', ['6', '16']]] |
CC(=O)c1ccc(N2CCC(OC(=O)N3CCN(C(C)C)CC3)CC2)nc1 | {
"ESOL (logS)": -6.247635000000002,
"LogP": 2.4156000000000004,
"Molecular Weight": 374.4850000000002,
"QED": 0.754328600309527
} | C20H30N4O3 | ['[6*]C(C)=O', '[14*]c1ccc([16*])cn1', '[5*]N1CCC([15*])CC1', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[4*]C(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[4*]C(C)C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[6*]C(C)=O', '[14*]c1ccc([16*])cn1', ['6', '16']]] |
NC1=N[C@@]2(CS1)c1cc(-c3cccnc3F)ccc1O[C@@H]1CCOC[C@H]12 | {
"ESOL (logS)": -4.274369400000002,
"LogP": 2.942000000000001,
"Molecular Weight": 371.4370000000002,
"QED": 0.7807863896381239
} | C19H18FN3O2S | ['[16*]c1ccc2c(c1)[C@@]1(CSC(N)=N1)[C@@H]1COCC[C@H]1O2', '[16*]c1cccnc1F'] | [['[16*]c1ccc2c(c1)[C@@]1(CSC(N)=N1)[C@@H]1COCC[C@H]1O2', '[16*]c1cccnc1F', ['16', '16']]] |
COc1ncnc2c1CN(CC(=O)NCCC#N)CC2 | {
"ESOL (logS)": -4.7050377999999995,
"LogP": -0.12681999999999993,
"Molecular Weight": 275.312,
"QED": 0.7528805089849165
} | C13H17N5O2 | ['[3*]OC', '[5*]N1CCc2ncnc([14*])c2C1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CCC#N'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[5*]N1CCc2ncnc([14*])c2C1', ['3', '14']], ['[1*]C(=O)C[4*]', '[5*]N1CCc2ncnc([14*])c2C1', ['4', '5']], ['[4*]CCC#N', '[5*]N[5*]', ['4', '5']]] |
O=c1c2ccccc2oc2c1c(O)cc1oc(-c3cccc(F)c3)nc12 | {
"ESOL (logS)": -5.234699200000001,
"LogP": 4.599100000000002,
"Molecular Weight": 347.301,
"QED": 0.4485467396327025
} | C20H10FNO4 | ['[14*]c1nc2c(cc(O)c3c(=O)c4ccccc4oc32)o1', '[16*]c1cccc(F)c1'] | [['[14*]c1nc2c(cc(O)c3c(=O)c4ccccc4oc32)o1', '[16*]c1cccc(F)c1', ['14', '16']]] |
N#CCC(c1ccccc1)c1ccc2c(c1)OCO2 | {
"ESOL (logS)": -5.6003214,
"LogP": 3.460880000000002,
"Molecular Weight": 251.28499999999997,
"QED": 0.8384865037609771
} | C16H13NO2 | ['[8*]C([8*])CC#N', '[16*]c1ccccc1', '[16*]c1ccc2c(c1)OCO2'] | [['[8*]C([8*])CC#N', '[16*]c1ccccc1', ['8', '16']], ['[8*]C([8*])CC#N', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
CCCCCc1cc2c[nH]c(=O)nc2o1 | {
"ESOL (logS)": -5.231463,
"LogP": 2.2487999999999997,
"Molecular Weight": 206.24499999999998,
"QED": 0.7803107257170916
} | C11H14N2O2 | ['[8*]CCCCC', '[14*]c1cc2c[nH]c(=O)nc2o1'] | [['[8*]CCCCC', '[14*]c1cc2c[nH]c(=O)nc2o1', ['8', '14']]] |
Nc1nc2cc(F)ccc2n1Cc1ccccc1F | {
"ESOL (logS)": -4.518755800000001,
"LogP": 2.945000000000001,
"Molecular Weight": 259.25899999999996,
"QED": 0.768564760065182
} | C14H11F2N3 | ['[9*]n1c(N)nc2cc(F)ccc21', '[8*]C[8*]', '[16*]c1ccccc1F'] | [['[8*]C[8*]', '[9*]n1c(N)nc2cc(F)ccc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
Cn1nnnc1SCC(=O)Nc1sc2c(c1C#N)CCCCC2 | {
"ESOL (logS)": -5.716510800000002,
"LogP": 2.1429799999999997,
"Molecular Weight": 348.4570000000002,
"QED": 0.6715507624021606
} | C14H16N6OS2 | ['[14*]c1nnnn1C', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1sc2c(c1C#N)CCCCC2'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1sc2c(c1C#N)CCCCC2', ['5', '14']], ['[11*]S[11*]', '[14*]c1nnnn1C', ['11', '14']]] |
COc1cc(C(=O)NC2CC2)cc(Cl)c1O | {
"ESOL (logS)": -4.454610799999999,
"LogP": 1.9464000000000001,
"Molecular Weight": 241.67399999999998,
"QED": 0.8504635937663262
} | C11H12ClNO3 | ['[3*]OC', '[16*]c1cc([16*])c(O)c(Cl)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c(O)c(Cl)c1', ['3', '16']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c(O)c(Cl)c1', ['6', '16']]] |
O=S(=O)(O)OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O | {
"ESOL (logS)": -7.0534224000000005,
"LogP": 0.2739999999999992,
"Molecular Weight": 470.4520000000001,
"QED": 0.2412011345331058
} | C20H22O11S | ['[3*]OS(=O)(=O)O', '[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[3*]O[3*]', '[7*]=Cc1cc([16*])cc(O)c1', '[7*]=Cc1ccc(O)cc1'] | [['[3*]OS(=O)(=O)O', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[7*]=Cc1cc([16*])cc(O)c1', ['3', '16']], ['[7*]=Cc1cc([16*])cc(O)c1', '[7*]=Cc1ccc(O)cc1', ['7', '7']], ['[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['8', ... |
Cc1ccc(CN2c3ccccc3-c3nc(SCC(=O)NCCc4ccccc4)ncc3S2(=O)=O)cc1 | {
"ESOL (logS)": -11.493694600000005,
"LogP": 4.611920000000003,
"Molecular Weight": 530.6750000000003,
"QED": 0.2642129746106619
} | C28H26N4O3S2 | ['[16*]c1ccc(C)cc1', '[4*]C[8*]', '[5*]N1c2ccccc2-c2nc([14*])ncc2S1(=O)=O', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1c2ccccc2-c2nc([14*])ncc2S1(=O)=O', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', '[5*]N... |
COc1cc(OC)c(NC(=O)c2cc3ccccc3oc2=O)cc1F | {
"ESOL (logS)": -6.549530000000002,
"LogP": 3.2016000000000018,
"Molecular Weight": 343.31000000000006,
"QED": 0.7362129096921172
} | C18H14FNO5 | ['[3*]OC', '[16*]c1cc([16*])c(F)cc1[16*]', '[3*]OC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc2ccccc2oc1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c(F)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(F)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc([16*])c(F)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc2ccccc2oc1=O', ['6', '16']]] |
NC(=O)c1c(NC(=O)Cc2ccccc2)sc2c1CCCC2 | {
"ESOL (logS)": -6.250752000000002,
"LogP": 2.907000000000001,
"Molecular Weight": 314.4100000000002,
"QED": 0.9105048633748484
} | C17H18N2O2S | ['[6*]C(N)=O', '[14*]c1sc2c(c1[16*])CCCC2', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1sc2c(c1[16*])CCCC2', ['5', '14']], ['[6*]C(N)=O', '[14*]c1sc2c(c1[16*])CCCC2', ['6', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=P(O)(O)C(O)(CCc1cccc(-c2ccccc2-c2ccccc2)c1)P(=O)(O)O | {
"ESOL (logS)": -9.763218600000002,
"LogP": 3.9547000000000048,
"Molecular Weight": 448.34800000000007,
"QED": 0.3454413476536436
} | C21H22O7P2 | ['[8*]CCC(O)(P(=O)(O)O)P(=O)(O)O', '[16*]c1cccc([16*])c1', '[16*]c1ccccc1[16*]', '[16*]c1ccccc1'] | [['[8*]CCC(O)(P(=O)(O)O)P(=O)(O)O', '[16*]c1cccc([16*])c1', ['8', '16']], ['[16*]c1cccc([16*])c1', '[16*]c1ccccc1[16*]', ['16', '16']], ['[16*]c1ccccc1[16*]', '[16*]c1ccccc1', ['16', '16']]] |
Cc1ccc(C(=O)N2CCN(c3cc(C)n4cnnc4n3)CC2)cc1 | {
"ESOL (logS)": -4.082904000000001,
"LogP": 1.7035399999999998,
"Molecular Weight": 336.3990000000001,
"QED": 0.7125550317916591
} | C18H20N6O | ['[16*]c1ccc(C)cc1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[14*]c1cc(C)n2cnnc2n1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1cc(C)n2cnnc2n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']]] |
COc1ccc(-c2nnn(CC(=O)Nc3ccc(-c4ccccc4)cn3)c2-c2ccccc2)cc1 | {
"ESOL (logS)": -10.771937000000003,
"LogP": 5.321400000000004,
"Molecular Weight": 461.5250000000001,
"QED": 0.3546758994536321
} | C28H23N5O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[9*]n1nnc([14*])c1[14*]', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[1*]C(=O)C[8*]', '[9*]n1nnc([14*])c1[14*]', ['8', '9']], ['[9*]n1nnc([14*])c1[14*]', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[9*]n1nnc([14*])c1[14*]', '[16*]c1ccccc1', ['... |
Cc1ccc(-c2csc3nnc(SCC(=O)NCc4ccc5c(c4)OCO5)n23)cc1 | {
"ESOL (logS)": -8.864065400000003,
"LogP": 3.9034200000000023,
"Molecular Weight": 438.5340000000002,
"QED": 0.4601978637408091
} | C21H18N4O3S2 | ['[16*]c1ccc(C)cc1', '[14*]c1csc2nnc([14*])n12', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']], ['[11*]S[11*]', '[14*]c1csc2nnc([14*])n12', ['11', '14']], ['[14*]c1csc2nnc([14*])n12', '[16*]c1ccc(C)cc1', ['14', '16']]] |
COc1ccccc1C(=O)Nc1cc(C(C)=O)c(C)oc1=O | {
"ESOL (logS)": -5.791431200000001,
"LogP": 2.4117200000000008,
"Molecular Weight": 301.298,
"QED": 0.8764156272071911
} | C16H15NO5 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cc([16*])c(=O)oc1C', '[6*]C(C)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc([16*])c(=O)oc1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[6*]C(C)=O', '[16*]c1cc([16*])c(=O)oc1C', ['6', '16']]] |
Cc1ccc(-c2nnc(CNC(=O)c3c(C(C)C)noc3C)o2)cn1 | {
"ESOL (logS)": -6.886099400000002,
"LogP": 2.7898400000000017,
"Molecular Weight": 341.3710000000001,
"QED": 0.7599932050701149
} | C17H19N5O3 | ['[16*]c1ccc(C)nc1', '[14*]c1nnc([14*])o1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1noc(C)c1[16*]', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1noc(C)c1[16*]', ['6', '16']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[8*]C(C)C', '[14*]c1noc(C)c1[16*]', ['8', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1ccc(C)nc1', ['14', '16']]] |
CC(=O)N[C@@H]1[C@@H](O)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)Cn1cc(CO)nn1 | {
"ESOL (logS)": -4.2092838000000015,
"LogP": -3.2748999999999975,
"Molecular Weight": 372.3340000000001,
"QED": 0.2832241145746785
} | C14H20N4O8 | ['[1*]C(C)=O', '[5*]N[5*]', '[13*][C@@H]1OC(C(=O)O)=C[C@H](O)[C@H]1[15*]', '[8*]C[C@@H](O)[C@H]([8*])O', '[9*]n1cc([14*])nn1', '[8*]CO'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[13*][C@@H]1OC(C(=O)O)=C[C@H](O)[C@H]1[15*]', ['5', '15']], ['[8*]C[C@@H](O)[C@H]([8*])O', '[9*]n1cc([14*])nn1', ['8', '9']], ['[8*]C[C@@H](O)[C@H]([8*])O', '[13*][C@@H]1OC(C(=O)O)=C[C@H](O)[C@H]1[15*]', ['8', '13']], ['[8*]CO', '[9*]n1cc([14*])nn1', ['8', '14']]... |
Cc1ccc2[nH]cc(CCC(=O)N[C@@H](c3ccccn3)C(C)C)c2c1 | {
"ESOL (logS)": -8.815770800000003,
"LogP": 4.317420000000004,
"Molecular Weight": 335.4510000000001,
"QED": 0.7047362701046519
} | C21H25N3O | ['[16*]c1c[nH]c2ccc(C)cc12', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[4*][C@@H]([8*])C(C)C', '[14*]c1ccccn1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H]([8*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H]([8*])C(C)C', '[14*]c1ccccn1', ['8', '14']], ['[1*]C(=O)CC[8*]', '[16*]c1c[nH]c2ccc(C)cc12', ['8', '16']]] |
Cc1n(C(c2ccccc2)c2cc3ccccc3o2)cc[n+]1Cc1ccccc1.[Br-] | {
"ESOL (logS)": -7.843938000000002,
"LogP": 2.520220000000002,
"Molecular Weight": 459.38700000000006,
"QED": 0.3705948416716501
} | C26H23BrN2O | ['[8*]C[n+]1ccn([9*])c1C', '[8*]C([8*])[8*]', '[16*]c1ccccc1', '[14*]c1cc2ccccc2o1', '[16*]c1ccccc1', '[Br-]'] | [['[8*]C([8*])[8*]', '[8*]C[n+]1ccn([9*])c1C', ['8', '9']], ['[8*]C([8*])[8*]', '[14*]c1cc2ccccc2o1', ['8', '14']], ['[8*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[8*]C[n+]1ccn([9*])c1C', '[16*]c1ccccc1', ['8', '16']]] |
Cc1sc2nc1C(=O)N[C@@H]([C@H](O)c1ccccc1)c1nc(cs1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N1C[C@H](O)[C@H](C)[C@H]1c1nc(cs1)-c1nc(cs1)-c1nc(-c3nc(N(CCCCC(=O)O)C(=O)O[C@H]4CC[C@H](C(=O)O)CC4)cs3)ccc1-c1nc(cs1)C(=O)N[C@H]2CC(N)=O | {
"ESOL (logS)": -23.0576316,
"LogP": 8.246320000000008,
"Molecular Weight": 1499.7499999999998,
"QED": 0.043160861937179607
} | C67H66N14O15S6 | ['[8*][C@@H](O)[C@@H]1NC(=O)c2nc(sc2C)[C@H](CC(N)=O)NC(=O)c2csc(n2)-c2ccc([14*])nc2-c2csc(n2)-c2csc(n2)[C@@H]2[C@@H](C)[C@@H](O)CN2C(=O)CNC(=O)[C@H]([13*])NC(=O)c2csc1n2', '[16*]c1ccccc1', '[8*]C[8*]', '[16*]c1ccc(O)cc1', '[14*]c1csc([14*])n1', '[5*]N([5*])[5*]', '[4*]CCCCC(=O)O', '[1*]C([1*])=O', '[3*]O[3*]', '[15*][C... | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[15*][C@H]1CC[C@H]([15*])CC1', ['3', '15']], ['[4*]CCCCC(=O)O', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[6*]C(=O)O', '[15*][C@H]1CC[C@H]([15*])CC1', ['6', '15'... |
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