smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cc1nc(C)c(CC(=O)NC(c2ccccc2)c2ccco2)c(=O)[nH]1 | {
"ESOL (logS)": -6.765415000000001,
"LogP": 2.42804,
"Molecular Weight": 337.3790000000001,
"QED": 0.7483065785014243
} | C19H19N3O3 | ['[16*]c1c(C)nc(C)[nH]c1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[14*]c1ccco1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])[8*]', '[14*]c1ccco1', ['8', '14']], ['[1*]C(=O)C[8*]', '[16*]c1c(C)nc(C)[nH]c1=O', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CS(=O)(=O)N1CCNC(=O)C1CC(=O)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21 | {
"ESOL (logS)": -7.515425200000003,
"LogP": 1.316200000000001,
"Molecular Weight": 462.6160000000005,
"QED": 0.6643813424086203
} | C23H34N4O4S | ['[12*]S(C)(=O)=O', '[5*]N1CCNC(=O)C1[13*]', '[1*]C(=O)C[8*]', '[5*]N[C@@H]1CCCc2cc([16*])ccc21', '[4*]C[8*]', '[5*]N1CCCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[C@@H]1CCCc2cc([16*])ccc21', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCCCC1', ['4', '5']], ['[5*]N1CCNC(=O)C1[13*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[1*]C(=O)C[8*]', '[5*]N1CCNC(=O)C1[13*]', ['8', '13']], ['[4*]C[8*]', '[5*]N[C@@H]1CCCc2cc([16*])ccc21', ['8', '16']]] |
CCOCC1COCCC12CCN(C(=O)c1ccn(C)n1)CC2 | {
"ESOL (logS)": -5.5435752,
"LogP": 1.7154999999999998,
"Molecular Weight": 321.42100000000005,
"QED": 0.8471087761113772
} | C17H27N3O3 | ['[4*]CC', '[3*]O[3*]', '[4*]C[8*]', '[5*]N1CCC2(CCOCC2[15*])CC1', '[1*]C([6*])=O', '[14*]c1ccn(C)n1'] | [['[1*]C([6*])=O', '[5*]N1CCC2(CCOCC2[15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1ccn(C)n1', ['6', '14']], ['[4*]C[8*]', '[5*]N1CCC2(CCOCC2[15*])CC1', ['8', '15']]] |
COc1ccc2c(c1)OC(C)(C)C/C2=C(\c1ccccc1)c1ccc(OCCN2CCCCC2)cc1 | {
"ESOL (logS)": -12.215105400000006,
"LogP": 7.080100000000009,
"Molecular Weight": 483.6520000000004,
"QED": 0.35925475115538175
} | C32H37NO3 | ['[3*]OC', '[7*]=C1CC(C)(C)Oc2cc([16*])ccc21', '[7*]=C(c1ccccc1)c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCCCC1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[7*]=C1CC(C)(C)Oc2cc([16*])ccc21', ['3', '16']], ['[3*]O[3*]', '[7*]=C(c1ccccc1)c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCCCC1', ['4', '5']], ['[7*]=C1CC(C)(C)Oc2cc([16*])ccc21', '[7*]=C(c1ccccc1)c1ccc([16*])cc1', ['7', '7']]] |
CNC(=O)c1cc(Cl)ccc1NCC(=O)NCc1ccc(F)cc1 | {
"ESOL (logS)": -7.6699266,
"LogP": 2.567000000000001,
"Molecular Weight": 349.793,
"QED": 0.7503499400154036
} | C17H17ClFN3O2 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['... |
CCCOC(=O)[C@@H]1CCC(=O)N1 | {
"ESOL (logS)": -2.994881199999999,
"LogP": 0.2182,
"Molecular Weight": 171.19599999999997,
"QED": 0.6177794099042245
} | C8H13NO3 | ['[4*]CCC', '[3*]O[3*]', '[1*]C([6*])=O', '[13*][C@@H]1CCC(=O)N1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[1*]C([6*])=O', '[13*][C@@H]1CCC(=O)N1', ['6', '13']]] |
NC(=O)c1cc(-c2cccnc2)nc2ccc(Br)cc12 | {
"ESOL (logS)": -5.080313800000001,
"LogP": 3.158200000000001,
"Molecular Weight": 328.16900000000004,
"QED": 0.785546277511356
} | C15H10BrN3O | ['[6*]C(N)=O', '[14*]c1cc([16*])c2cc(Br)ccc2n1', '[16*]c1cccnc1'] | [['[6*]C(N)=O', '[14*]c1cc([16*])c2cc(Br)ccc2n1', ['6', '16']], ['[14*]c1cc([16*])c2cc(Br)ccc2n1', '[16*]c1cccnc1', ['14', '16']]] |
COC(=O)c1cccc(NCC(=O)N(C)C(C)c2ccccc2)c1 | {
"ESOL (logS)": -7.9296162,
"LogP": 3.104700000000001,
"Molecular Weight": 326.39599999999996,
"QED": 0.8288183858457987
} | C19H22N2O3 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[4*]C([8*])C', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C([8*])C', '[16*]c1ccccc1... |
Cc1cc(C)n(-c2nc(CCNC(=O)C3CCCCC3)cs2)n1 | {
"ESOL (logS)": -7.211655800000002,
"LogP": 3.1846400000000017,
"Molecular Weight": 332.47300000000007,
"QED": 0.9145842660718682
} | C17H24N4OS | ['[9*]n1nc(C)cc1C', '[14*]c1csc([14*])n1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCCCC1', ['6', '15']], ['[4*]CC[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[9*]n1nc(C)cc1C', '[14*]c1csc([14*])n1', ['9', '14']]] |
COc1ccc(NC(C)=O)cc1NC(=O)C(C)OC | {
"ESOL (logS)": -5.8200514,
"LogP": 1.6269999999999996,
"Molecular Weight": 266.297,
"QED": 0.8488140799205863
} | C13H18N2O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[3*]OC'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)C([4*])C', ['3', '4']], ['[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*]c1ccc([16*])c([16*])c1', ['5', '16']]] |
Cc1cc(C)nc(C(=O)Nc2nnc(C3CCCCC3)s2)c1 | {
"ESOL (logS)": -6.051328200000001,
"LogP": 3.849940000000003,
"Molecular Weight": 316.43,
"QED": 0.9336070686077973
} | C16H20N4OS | ['[14*]c1cc(C)cc(C)n1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc(C)cc(C)n1', ['6', '14']], ['[14*]c1nnc([14*])s1', '[15*]C1CCCCC1', ['14', '15']]] |
O=C(O)c1nccc(-c2ccc(Cl)c(F)c2)n1 | {
"ESOL (logS)": -4.281927400000001,
"LogP": 2.6343000000000005,
"Molecular Weight": 252.632,
"QED": 0.8924218177540666
} | C11H6ClFN2O2 | ['[6*]C(=O)O', '[14*]c1ccnc([14*])n1', '[16*]c1ccc(Cl)c(F)c1'] | [['[6*]C(=O)O', '[14*]c1ccnc([14*])n1', ['6', '14']], ['[14*]c1ccnc([14*])n1', '[16*]c1ccc(Cl)c(F)c1', ['14', '16']]] |
O=C(Nc1ccc(Cl)cc1)C1CCCN(C(=O)NC2CC2)C1 | {
"ESOL (logS)": -5.5945846,
"LogP": 2.8625000000000007,
"Molecular Weight": 321.80800000000005,
"QED": 0.898931477121145
} | C16H20ClN3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1', '[5*]N1CCCC([15*])C1', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']]] |
Cc1noc2nc(C(C)C)cc(C(=O)OCc3nc(C4CC4)cs3)c12 | {
"ESOL (logS)": -8.031774600000002,
"LogP": 4.345520000000004,
"Molecular Weight": 357.4350000000001,
"QED": 0.6319335191152404
} | C18H19N3O3S | ['[14*]c1cc([16*])c2c(C)noc2n1', '[8*]C(C)C', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1csc([14*])n1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c2c(C)noc2n1', ['6', '16']], ['[8*]C(C)C', '[14*]c1cc([16*])c2c(C)noc2n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[15*]C1CC1', ['14', '15']]] |
O=NN1C=CCCC1 | {
"ESOL (logS)": -1.9479174,
"LogP": 1.2772999999999999,
"Molecular Weight": 112.132,
"QED": 0.4784322616834641
} | C5H8N2O | ['O=NN1C=CCCC1'] | [] |
CCOC(CC)C(=O)Nc1cc(OC)ccc1F | {
"ESOL (logS)": -7.2291688,
"LogP": 2.587900000000001,
"Molecular Weight": 255.289,
"QED": 0.8495209231905129
} | C13H18FNO3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C([4*])CC', '[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', '[3*]OC'] | [['[1*]C(=O)C([4*])CC', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C([4*])CC', ['3', '4']], ['[3*]OC', '[16*]c1ccc(F)c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']]] |
COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NC(=S)Nc2ccc(Cl)cc2)cc1 | {
"ESOL (logS)": -9.305067400000002,
"LogP": 5.328100000000004,
"Molecular Weight": 462.9620000000001,
"QED": 0.39231674728760474
} | C24H19ClN4O2S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[9*]n1cc([16*])c([14*])n1', '[16*]c1ccccc1', '[1*]C([6*])=O', '[5*]NC(=S)N[5*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]NC(=S)N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]NC(=S)N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c([14*])n1', ['6', '16']], ['[9*]n1cc([16*])c([14*])n1', '[16*]c1ccccc1', ['9', '16']], ['[9*]n1cc([16*])c([14*])n1', '[16*]c1ccc([... |
CC(C)(C)OC(=O)N1CC[C@@H](CSc2ccccn2)C1 | {
"ESOL (logS)": -5.782745000000001,
"LogP": 3.4307000000000025,
"Molecular Weight": 294.42,
"QED": 0.8010179142383175
} | C15H22N2O2S | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CC[C@@H]([15*])C1', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1ccccn1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CC[C@@H]([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[5*]N1CC[C@@H]([15*])C1', ['8', '15']], ['[11*]S[11*]', '[14*]c1ccccn1', ['11', '14']]] |
CC(=O)N1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1 | {
"ESOL (logS)": -9.091792200000002,
"LogP": 3.674100000000002,
"Molecular Weight": 498.5660000000003,
"QED": 0.38469952747505254
} | C27H27FN8O | ['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1ncnn2ccc([16*])c12', '[5*]N[5*]', '[9*]n1ncc2cc([16*])ccc21', '[8*]C[8*]', '[16*]c1cccc(F)c1'] | [['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnn2ccc([16*])c12', ['5', '14']], ['[5*]N[5*]', '[9*]n1ncc2cc([16*])ccc21', ['5', '16']], ['[8*]C[8*]', '[9*]n1ncc2cc([16*])ccc21', ['8', '9']], ['[4*]C[8*]', '[14*]c1ncnn2ccc([16*])c12', ['8', '16... |
CCC(=O)OC[C@H]1O[C@@H](n2cc(-c3cccc(S(N)(=O)=O)c3)nn2)[C@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@H]1OC(=O)CC | {
"ESOL (logS)": -12.403335400000001,
"LogP": 1.4085000000000008,
"Molecular Weight": 610.6420000000003,
"QED": 0.26679478261194634
} | C26H34N4O11S | ['[1*]C(=O)CC', '[3*]O[3*]', '[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@H]([15*])[C@H]([15*])[C@H]1[15*]', '[9*]n1cc([14*])nn1', '[16*]c1cccc(S(N)(=O)=O)c1', '[3*]O[3*]', '[1*]C(=O)CC', '[3*]O[3*]', '[1*]C(=O)CC', '[3*]O[3*]', '[1*]C(=O)CC'] | [['[1*]C(=O)CC', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CC', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CC', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CC', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@H]([15*])[C@H]([15*])[C@H]1[15*]', ['3', '15']], ['[3*]O[3*]', '[13*... |
FC(F)(F)Cn1cc(NCc2cnn(-c3ccccc3)c2)cn1 | {
"ESOL (logS)": -7.179313200000001,
"LogP": 3.2432000000000016,
"Molecular Weight": 321.30600000000004,
"QED": 0.7846228151678923
} | C15H14F3N5 | ['[8*]CC(F)(F)F', '[9*]n1cc([16*])cn1', '[5*]N[5*]', '[4*]C[8*]', '[9*]n1cc([16*])cn1', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[8*]CC(F)(F)F', '[9*]n1cc([16*])cn1', ['8', '9']], ['[4*]C[8*]', '[9*]n1cc([16*])cn1', ['8', '16']], ['[9*]n1cc([16*])cn1', '[16*]c1ccccc1', ['9', '16']]] |
CNC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 | {
"ESOL (logS)": -11.341490800000003,
"LogP": 2.278700000000006,
"Molecular Weight": 924.1790000000002,
"QED": 0.12531232363773367
} | C49H81NO15 | ['[5*]NC', '[1*]C([6*])=O', '[15*][C@H]1CC[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]2C1(C)C', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H](O)[C@H]1[15*]', '[8*]CO', '[3*]O[3*]', '[13*][C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O', '[3*]O[3*]', '[13*][C@@H]1O[C@@H](C)[C... | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H](O)[C@H]1[15*]', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[15*][C@H]1CC[C@]2... |
CN(Cc1ccc(O)cc1)C(=O)NC1CCN(c2ncccn2)CC1 | {
"ESOL (logS)": -5.7101109999999995,
"LogP": 1.9926,
"Molecular Weight": 341.4150000000001,
"QED": 0.8887548185461668
} | C18H23N5O2 | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc(O)cc1', '[1*]C([1*])=O', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[14*]c1ncccn1'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[14*]c1ncccn1', ['5', '14']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[4*]C[8*]', '[16*]c1ccc(O)cc1', ['8', '16']]] |
COC(=O)C1=C(C(=O)OC)C(C(C)=O)C=CC1C(C)=O | {
"ESOL (logS)": -4.5255072,
"LogP": 0.6092,
"Molecular Weight": 280.276,
"QED": 0.5536339566973892
} | C14H16O6 | ['[3*]OC', '[1*]C(=O)C1=C(C([1*])=O)C([15*])C=CC1[15*]', '[3*]OC', '[6*]C(C)=O', '[6*]C(C)=O'] | [['[1*]C(=O)C1=C(C([1*])=O)C([15*])C=CC1[15*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C1=C(C([1*])=O)C([15*])C=CC1[15*]', '[3*]OC', ['1', '3']], ['[6*]C(C)=O', '[1*]C(=O)C1=C(C([1*])=O)C([15*])C=CC1[15*]', ['6', '15']], ['[6*]C(C)=O', '[1*]C(=O)C1=C(C([1*])=O)C([15*])C=CC1[15*]', ['6', '15']]] |
CC(=O)c1cc(CN2CCN(C(=O)N(C)C)CC2)cs1 | {
"ESOL (logS)": -4.729966599999999,
"LogP": 1.7499000000000002,
"Molecular Weight": 295.40799999999996,
"QED": 0.7980577591715388
} | C14H21N3O2S | ['[6*]C(C)=O', '[14*]c1cc([16*])cs1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[1*]C([1*])=O', '[5*]N(C)C'] | [['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N(C)C', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[6*]C(C)=O', '[14*]c1cc([16*])cs1', ['6', '14']], ['[4*]C[8*]', '[14*]c1cc([16*])cs1', ['8', '16']]] |
O=C(Cc1coc(-c2cccs2)n1)N1CCCc2ncccc21 | {
"ESOL (logS)": -5.839036600000001,
"LogP": 3.320000000000002,
"Molecular Weight": 325.39300000000003,
"QED": 0.7410194239681168
} | C17H15N3O2S | ['[1*]C(=O)C[8*]', '[14*]c1coc([14*])n1', '[14*]c1cccs1', '[5*]N1CCCc2ncccc21'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCc2ncccc21', ['1', '5']], ['[1*]C(=O)C[8*]', '[14*]c1coc([14*])n1', ['8', '14']], ['[14*]c1coc([14*])n1', '[14*]c1cccs1', ['14', '14']]] |
Clc1ccc(CCN[C@@H]2CCCC[C@@H]2N2CCCC2)cc1Cl | {
"ESOL (logS)": -8.313696200000003,
"LogP": 4.532500000000003,
"Molecular Weight": 341.326,
"QED": 0.8462864591554833
} | C18H26Cl2N2 | ['[16*]c1ccc(Cl)c(Cl)c1', '[4*]CC[8*]', '[5*]N[5*]', '[15*][C@@H]1CCCC[C@@H]1[15*]', '[5*]N1CCCC1'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*][C@@H]1CCCC[C@@H]1[15*]', ['5', '15']], ['[5*]N1CCCC1', '[15*][C@@H]1CCCC[C@@H]1[15*]', ['5', '15']], ['[4*]CC[8*]', '[16*]c1ccc(Cl)c(Cl)c1', ['8', '16']]] |
COc1ccccc1C(=O)NC(CCSC)C(=O)NCC(c1cccs1)N1CCOCC1 | {
"ESOL (logS)": -12.110119400000004,
"LogP": 2.797900000000001,
"Molecular Weight": 477.65200000000027,
"QED": 0.5181865321279725
} | C23H31N3O4S2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C([4*])CC[4*]', '[11*]SC', '[5*]N[5*]', '[4*]CC([4*])[8*]', '[14*]c1cccs1', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C(=O)C([4*])CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C(=O)C([4*])CC[4*]'... |
Cc1nc(Cn2cnc3sc4c(c3c2=O)CCNC4)cs1 | {
"ESOL (logS)": -3.9739069999999996,
"LogP": 1.91692,
"Molecular Weight": 318.42699999999996,
"QED": 0.7840652243485646
} | C14H14N4OS2 | ['[14*]c1csc(C)n1', '[8*]C[8*]', '[9*]n1cnc2sc3c(c2c1=O)CCNC3'] | [['[8*]C[8*]', '[9*]n1cnc2sc3c(c2c1=O)CCNC3', ['8', '9']], ['[8*]C[8*]', '[14*]c1csc(C)n1', ['8', '14']]] |
CCCc1n[nH]c2c1C(c1ccc(OC)c(CSC3=NCCS3)c1)C(C#N)=C(N)O2 | {
"ESOL (logS)": -8.830545800000003,
"LogP": 3.9249800000000024,
"Molecular Weight": 441.5820000000002,
"QED": 0.6989164439355878
} | C21H23N5O2S2 | ['[8*]CCC', '[14*]c1n[nH]c2c1C(c1ccc([16*])c([16*])c1)C(C#N)=C(N)O2', '[3*]OC', '[4*]C[8*]', '[11*]SC1=NCCS1'] | [['[3*]OC', '[14*]c1n[nH]c2c1C(c1ccc([16*])c([16*])c1)C(C#N)=C(N)O2', ['3', '16']], ['[4*]C[8*]', '[11*]SC1=NCCS1', ['4', '11']], ['[8*]CCC', '[14*]c1n[nH]c2c1C(c1ccc([16*])c([16*])c1)C(C#N)=C(N)O2', ['8', '14']], ['[4*]C[8*]', '[14*]c1n[nH]c2c1C(c1ccc([16*])c([16*])c1)C(C#N)=C(N)O2', ['8', '16']]] |
CC(C)N(C(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(C(=O)O)C=C[C@]4(C)[C@H]3CC[C@]12C)C(C)C | {
"ESOL (logS)": -8.773651600000004,
"LogP": 5.607700000000006,
"Molecular Weight": 425.6130000000002,
"QED": 0.6369934709420747
} | C27H39NO3 | ['[4*]C(C)C', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[15*][C@H]1CC[C@H]2[C@@H]3CC=C4C=C(C(=O)O)C=C[C@]4(C)[C@H]3CC[C@]12C', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*][C@H]1CC[C@H]2[C@@H]3CC=C4C=C(C(=O)O)C=C[C@]4(C)[C@H]3CC[C@]12C', ['6', '15']]] |
O=C(NCCCl)Nc1ccc(S(=O)(=O)Oc2cccc(Br)c2)cc1 | {
"ESOL (logS)": -8.8265812,
"LogP": 3.5771000000000015,
"Molecular Weight": 433.71100000000007,
"QED": 0.5385842606053026
} | C15H14BrClN2O4S | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCCl', '[5*]N[5*]', '[3*]OS(=O)(=O)c1ccc([16*])cc1', '[16*]c1cccc(Br)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OS(=O)(=O)c1ccc([16*])cc1', '[16*]c1cccc(Br)c1', ['3', '16']], ['[4*]CCCl', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[3*]OS(=O)(=O)c1ccc([16*])cc1', ['5', '16']]] |
C=CCOC(=O)N1CC(Cc2ccccc2)NCC1(C)C | {
"ESOL (logS)": -5.964607200000001,
"LogP": 2.6041000000000007,
"Molecular Weight": 288.3910000000001,
"QED": 0.8659597557908322
} | C17H24N2O2 | ['[4*]CC=C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CC([13*])NCC1(C)C', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CC([13*])NCC1(C)C', ['1', '5']], ['[3*]O[3*]', '[4*]CC=C', ['3', '4']], ['[8*]C[8*]', '[5*]N1CC([13*])NCC1(C)C', ['8', '13']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCOc1cccc(N/C(=N/Nc2ccccc2Cl)C(C)=O)c1 | {
"ESOL (logS)": -8.565254600000003,
"LogP": 4.165200000000002,
"Molecular Weight": 331.8030000000001,
"QED": 0.4736303263250557
} | C17H18ClN3O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[5*]N/C(=N/Nc1ccccc1Cl)C(C)=O'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N/C(=N/Nc1ccccc1Cl)C(C)=O', '[16*]c1cccc([16*])c1', ['5', '16']]] |
CCOC(=O)CC(C)CNC(=O)c1cc(F)cc(Br)c1 | {
"ESOL (logS)": -7.9940142000000005,
"LogP": 2.907300000000001,
"Molecular Weight": 346.19599999999997,
"QED": 0.8061903490041513
} | C14H17BrFNO3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)CC(C)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(F)cc(Br)c1'] | [['[1*]C(=O)CC(C)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)CC(C)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(F)cc(Br)c1', ['6', '16']]] |
CC(=O)NC[C@H]1CN(c2ccc(-c3nnc(CC(N)=O)s3)c(F)c2)C(=O)O1 | {
"ESOL (logS)": -6.650059,
"LogP": 0.8332999999999996,
"Molecular Weight": 393.40000000000015,
"QED": 0.748361255647985
} | C16H16FN5O4S | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]C[8*]', '[10*]N1C[C@H]([13*])OC1=O', '[16*]c1ccc([16*])c(F)c1', '[14*]c1nnc([14*])s1', '[8*]CC(N)=O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[10*]N1C[C@H]([13*])OC1=O', ['8', '13']], ['[8*]CC(N)=O', '[14*]c1nnc([14*])s1', ['8', '14']], ['[10*]N1C[C@H]([13*])OC1=O', '[16*]c1ccc([16*])c(F)c1', ['10', '16']], ['[14*]c1nnc([14*])s1', '[16*]c1ccc([16*])c(F)c1', ['14'... |
CC(NC(=O)NCCC1CCCO1)C(=O)NCc1ccco1 | {
"ESOL (logS)": -7.2022072,
"LogP": 1.1526000000000003,
"Molecular Weight": 309.366,
"QED": 0.7043019575086609
} | C15H23N3O4 | ['[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[13*]C1CCCO1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[13*]C1CCCO1', ['8', '13']], ['[4*]C[8... |
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)C(OCCF)c2cc3c([N+](=O)[O-])cccc3nc2-1 | {
"ESOL (logS)": -7.261142600000001,
"LogP": 2.4725,
"Molecular Weight": 455.3980000000002,
"QED": 0.35234275991569486
} | C22H18FN3O7 | ['[3*]OC1c2cc3c([N+](=O)[O-])cccc3nc2-c2cc3c(c(=O)n21)COC(=O)[C@]3(O)CC', '[4*]CCF'] | [['[3*]OC1c2cc3c([N+](=O)[O-])cccc3nc2-c2cc3c(c(=O)n21)COC(=O)[C@]3(O)CC', '[4*]CCF', ['3', '4']]] |
O=C(OCC(=O)N1CCNC1=O)c1ccc(O)cc1 | {
"ESOL (logS)": -3.299773399999999,
"LogP": 0.10079999999999922,
"Molecular Weight": 264.237,
"QED": 0.7547771227586143
} | C12H12N2O5 | ['[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[10*]N1CCNC1=O', '[16*]c1ccc(O)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[10*]N1CCNC1=O', ['1', '10']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccc(O)cc1', ['6', '16']]] |
O=C(NCC#CCOc1ccc2c(c1)OCO2)c1cc(C2CC2)on1 | {
"ESOL (logS)": -6.506604000000001,
"LogP": 2.0929,
"Molecular Weight": 340.3350000000001,
"QED": 0.8394498716069203
} | C18H16N2O5 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC#CC[4*]', '[3*]O[3*]', '[16*]c1ccc2c(c1)OCO2', '[14*]c1cc([14*])on1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC#CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)OCO2', ['3', '16']], ['[4*]CC#CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[14*]c1cc([14*])on1', '[15*]C1CC1', ['14', '15']]] |
CCC1(CO)CCCN(C(=O)c2cc(Cl)cc(OC)c2)C1 | {
"ESOL (logS)": -6.342394800000002,
"LogP": 2.973300000000002,
"Molecular Weight": 311.8090000000001,
"QED": 0.9297488758488955
} | C16H22ClNO3 | ['[8*]CC', '[5*]N1CCCC([15*])([15*])C1', '[8*]CO', '[1*]C([6*])=O', '[16*]c1cc([16*])cc(Cl)c1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])([15*])C1', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])cc(Cl)c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cc([16*])cc(Cl)c1', ['6', '16']], ['[8*]CC', '[5*]N1CCCC([15*])([15*])C1', ['8', '15']], ['[8*]CO', '[5*]N1CCCC([15*])([15*])C1', ['8', '15']]] |
CCCCCCCC1(C)CCc2c(C)c(OCCC=C(c3cccc4cc(S(=O)(=O)O)ccc34)c3cccc4cc(S(=O)(=O)O)ccc34)c(C)c(C)c2O1 | {
"ESOL (logS)": -21.228957799999996,
"LogP": 10.756659999999998,
"Molecular Weight": 771.0100000000001,
"QED": 0.08438314395905007
} | C44H50O8S2 | ['[8*]CCCCCCC', '[13*]C1(C)CCc2c(C)c([16*])c(C)c(C)c2O1', '[3*]O[3*]', '[4*]CCC=[7*]', '[7*]=C(c1cccc2cc(S(=O)(=O)O)ccc12)c1cccc2cc(S(=O)(=O)O)ccc12'] | [['[3*]O[3*]', '[4*]CCC=[7*]', ['3', '4']], ['[3*]O[3*]', '[13*]C1(C)CCc2c(C)c([16*])c(C)c(C)c2O1', ['3', '16']], ['[4*]CCC=[7*]', '[7*]=C(c1cccc2cc(S(=O)(=O)O)ccc12)c1cccc2cc(S(=O)(=O)O)ccc12', ['7', '7']], ['[8*]CCCCCCC', '[13*]C1(C)CCc2c(C)c([16*])c(C)c(C)c2O1', ['8', '13']]] |
Cc1ccccc1OCCC(=O)NC(C)c1nnc2n1CCCCC2 | {
"ESOL (logS)": -7.8714552000000015,
"LogP": 2.959220000000001,
"Molecular Weight": 342.4430000000002,
"QED": 0.8761554486124415
} | C19H26N4O2 | ['[16*]c1ccccc1C', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[4*]C([8*])C', '[14*]c1nnc2n1CCCCC2'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1C', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[14*]c1nnc2n1CCCCC2', ['8', '14']]] |
COc1c(C)cnc(CNC(=O)c2ccccc2Br)c1C | {
"ESOL (logS)": -6.842923800000001,
"LogP": 3.399540000000002,
"Molecular Weight": 349.22800000000007,
"QED": 0.920539433943014
} | C16H17BrN2O2 | ['[3*]OC', '[14*]c1ncc(C)c([16*])c1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1Br'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1ncc(C)c([16*])c1C', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1Br', ['6', '16']], ['[4*]C[8*]', '[14*]c1ncc(C)c([16*])c1C', ['8', '14']]] |
COc1cc(OC)nc(Oc2ccc(Br)cc2C(=O)c2ccc(Cl)cc2)n1 | {
"ESOL (logS)": -9.779855600000001,
"LogP": 4.933000000000003,
"Molecular Weight": 449.68800000000016,
"QED": 0.49685002720196025
} | C19H14BrClN2O4 | ['[3*]OC', '[14*]c1cc([14*])nc([14*])n1', '[3*]OC', '[3*]O[3*]', '[16*]c1ccc(Br)cc1[16*]', '[6*]C([6*])=O', '[16*]c1ccc(Cl)cc1'] | [['[3*]OC', '[14*]c1cc([14*])nc([14*])n1', ['3', '14']], ['[3*]OC', '[14*]c1cc([14*])nc([14*])n1', ['3', '14']], ['[3*]O[3*]', '[14*]c1cc([14*])nc([14*])n1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc(Br)cc1[16*]', ['3', '16']], ['[6*]C([6*])=O', '[16*]c1ccc(Br)cc1[16*]', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccc(Cl)cc1... |
COc1ccc(-c2nc3cc(OC)c(OC)cc3c(=O)[nH]2)cc1 | {
"ESOL (logS)": -5.9884319999999995,
"LogP": 2.6159,
"Molecular Weight": 312.325,
"QED": 0.8014034229014184
} | C17H16N2O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1nc2cc([16*])c([16*])cc2c(=O)[nH]1', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[14*]c1nc2cc([16*])c([16*])cc2c(=O)[nH]1', ['3', '16']], ['[3*]OC', '[14*]c1nc2cc([16*])c([16*])cc2c(=O)[nH]1', ['3', '16']], ['[14*]c1nc2cc([16*])c([16*])cc2c(=O)[nH]1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1cccc(CCC(=O)Oc2cccc(C(=O)N(C)C)c2)c1 | {
"ESOL (logS)": -7.310624800000001,
"LogP": 3.2350200000000022,
"Molecular Weight": 311.38100000000003,
"QED": 0.6289151444950237
} | C19H21NO3 | ['[16*]c1cccc(C)c1', '[1*]C(=O)CC[8*]', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N(C)C'] | [['[1*]C(=O)CC[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1cccc(C)c1', ['8', '16']]] |
O=C(Nc1ncnc2c1cnn2CCN1CCCCC1)NC1CCCC1 | {
"ESOL (logS)": -6.725333400000002,
"LogP": 2.3762999999999996,
"Molecular Weight": 357.4620000000002,
"QED": 0.8576649498916405
} | C18H27N7O | ['[1*]C([1*])=O', '[5*]N[5*]', '[9*]n1ncc2c([14*])ncnc21', '[4*]CC[8*]', '[5*]N1CCCCC1', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N1CCCCC1', ['4', '5']], ['[5*]N[5*]', '[9*]n1ncc2c([14*])ncnc21', ['5', '14']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[4*]CC[8*]', '[9*]n1ncc2c([14*])ncnc21', ['8', '9']]] |
COCCCN1CC2(CCCN(C(=O)Cn3ccnc3)C2)CCC1=O | {
"ESOL (logS)": -6.8353754,
"LogP": 1.1507999999999998,
"Molecular Weight": 348.4470000000002,
"QED": 0.7234932848246195
} | C18H28N4O3 | ['[3*]OC', '[4*]CCC[8*]', '[5*]N1CCCC2(CCC(=O)N([10*])C2)C1', '[1*]C(=O)C[8*]', '[9*]n1ccnc1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCC2(CCC(=O)N([10*])C2)C1', ['1', '5']], ['[3*]OC', '[4*]CCC[8*]', ['3', '4']], ['[1*]C(=O)C[8*]', '[9*]n1ccnc1', ['8', '9']], ['[4*]CCC[8*]', '[5*]N1CCCC2(CCC(=O)N([10*])C2)C1', ['8', '10']]] |
CC(/N=c1\c(O)c(O)\c1=N/c1ccc(C(F)(F)F)cc1)C(C)(C)C | {
"ESOL (logS)": -5.2768760000000015,
"LogP": 3.5599000000000025,
"Molecular Weight": 340.3450000000001,
"QED": 0.8778163699459309
} | C17H19F3N2O2 | ['[16*]c1ccc(/N=c2\\c(O)c(O)\\c2=N/C(C)C(C)(C)C)cc1', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[16*]c1ccc(/N=c2\\c(O)c(O)\\c2=N/C(C)C(C)(C)C)cc1', ['8', '16']]] |
Cc1cc(C(=O)O)ccc1-c1ccc(/C=N/n2cnnc2)o1 | {
"ESOL (logS)": -5.7039328000000005,
"LogP": 2.42692,
"Molecular Weight": 296.286,
"QED": 0.7461446943437127
} | C15H12N4O3 | ['[16*]c1ccc([16*])c(C)c1', '[6*]C(=O)O', '[14*]c1ccc(/C=N/n2cnnc2)o1'] | [['[6*]C(=O)O', '[16*]c1ccc([16*])c(C)c1', ['6', '16']], ['[14*]c1ccc(/C=N/n2cnnc2)o1', '[16*]c1ccc([16*])c(C)c1', ['14', '16']]] |
CC/C(=C(/CC(F)(F)F)c1ccc(O)cc1)c1ccc(O)cc1 | {
"ESOL (logS)": -7.918151200000004,
"LogP": 5.371000000000006,
"Molecular Weight": 322.326,
"QED": 0.7428456109872648
} | C18H17F3O2 | ['[7*]=C(CC)c1ccc(O)cc1', '[7*]=C(CC(F)(F)F)c1ccc(O)cc1'] | [['[7*]=C(CC)c1ccc(O)cc1', '[7*]=C(CC(F)(F)F)c1ccc(O)cc1', ['7', '7']]] |
O=C(Nc1ccc(F)cc1F)c1cccc(Oc2cnccn2)c1 | {
"ESOL (logS)": -6.892820000000001,
"LogP": 3.799400000000002,
"Molecular Weight": 327.28999999999996,
"QED": 0.7914896127071411
} | C17H11F2N3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1F', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[14*]c1cnccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1cnccn1', ['3', '14']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1F', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
COc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(C)s2)cc1OC | {
"ESOL (logS)": -8.311076200000002,
"LogP": 3.2396200000000013,
"Molecular Weight": 427.43800000000016,
"QED": 0.5963864550950793
} | C20H17N3O6S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[6*]C(=O)C1=C(O)C(=O)N([10*])C1[13*]', '[14*]c1ccco1', '[14*]c1nnc(C)s1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[6*]C(=O)C1=C(O)C(=O)N([10*])C1[13*]', '[14*]c1ccco1', ['6', '14']], ['[6*]C(=O)C1=C(O)C(=O)N([10*])C1[13*]', '[14*]c1nnc(C)s1', ['10', '14']], ['[6*]C(=O)C1=C(O)C(=O)N([10*])C1[13*]', '[16*]c1ccc([16*])c(... |
Cc1nc(C2(NC(=O)COc3ccc(C(N)=O)cc3)CCCC2)no1 | {
"ESOL (logS)": -6.795194800000001,
"LogP": 1.4414199999999997,
"Molecular Weight": 344.37100000000015,
"QED": 0.8178778841334258
} | C17H20N4O4 | ['[14*]c1noc(C)n1', '[15*]C1([15*])CCCC1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[6*]C(N)=O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[15*]C1([15*])CCCC1', '[5*]N[5*]', ['4', '5']], ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1noc(C)n1', '[15*]C1([15*])CCCC1', ['14', '15']]] |
CC(C)CC1(N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)CC3NCc4ccccc43)CC2)CCSCC1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -13.814555800000004,
"LogP": 5.6913000000000045,
"Molecular Weight": 697.2640000000004,
"QED": 0.30980401416237535
} | C34H44ClF3N4O4S | ['[8*]CC(C)C', '[15*]C1([15*])CCSCC1', '[5*]N1CCN([5*])CC1', '[1*]C(=O)[C@H]([4*])C[8*]', '[16*]c1ccc(Cl)cc1', '[5*]N[5*]', '[1*]C(=O)CC1NCc2ccccc21', 'O=C(O)C(F)(F)F'] | [['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)CC1NCc2ccccc21', '[5*]N[5*]', ['1', '5']], ['[15*]C1([15*])CCSCC1', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]CC(C)C', '[15*]C1([15*])CCSCC1', ['8', '15']], ['[1*]C(=O)[C@H]([4*])C[8*]', '... |
CCOC(=O)C1C(=O)NC(c2ccccc2)=NC1c1ccccc1 | {
"ESOL (logS)": -6.0333248,
"LogP": 2.4836,
"Molecular Weight": 322.36400000000003,
"QED": 0.6944324262829319
} | C19H18N2O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[13*]C1N=C(c2ccccc2)NC(=O)C1[15*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[13*]C1N=C(c2ccccc2)NC(=O)C1[15*]', ['6', '15']], ['[13*]C1N=C(c2ccccc2)NC(=O)C1[15*]', '[16*]c1ccccc1', ['13', '16']]] |
Cn1cc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O | {
"ESOL (logS)": -10.151459000000001,
"LogP": 4.291300000000002,
"Molecular Weight": 638.6999999999999,
"QED": 0.2817727396758703
} | C35H35FN6O5 | ['[16*]c1cc([16*])c(=O)n(C)c1', '[16*]c1cccc([16*])c1[16*]', '[9*]n1ncc2cc([16*])cc(F)c2c1=O', '[8*]C(C)(C)C', '[8*]CO', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[1*]C([6*])=O', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cc([16*])c(=O)n(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[8*]C(C)(C)C', '[9*]n1ncc2cc([16*])cc(F)c2c1=O', ['8', '16']], ['[8*]CO', '[16*]c1cccc([16*])c1[16*]', ... |
CCCCCCCCCCCCCC[N+]1(C)CCCC1 | {
"ESOL (logS)": -14.946300200000003,
"LogP": 5.927900000000006,
"Molecular Weight": 282.536,
"QED": 0.2900617899469359
} | C19H40N+ | ['[4*]CCCCCCCCCCCCCC', '[5*][N+]1(C)CCCC1'] | [['[4*]CCCCCCCCCCCCCC', '[5*][N+]1(C)CCCC1', ['4', '5']]] |
CCCc1ccc(C(=O)N2CCN(C(=O)C(=O)c3c[nH]c4ccccc34)CC2)cc1 | {
"ESOL (logS)": -7.848839400000002,
"LogP": 3.287700000000002,
"Molecular Weight": 403.4820000000001,
"QED": 0.5248088381604493
} | C24H25N3O3 | ['[8*]CCC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C([6*])=O', '[16*]c1c[nH]c2ccccc12'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C(=O)C([6*])=O', '[16*]c1c[nH]c2ccccc12', ['6', '16']], ['[8*]CCC', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CN(Cc1ccccn1)C(=O)NCCc1ccccn1 | {
"ESOL (logS)": -6.1243242,
"LogP": 1.8607,
"Molecular Weight": 270.33599999999996,
"QED": 0.9018738228148048
} | C15H18N4O | ['[5*]N([5*])C', '[4*]C[8*]', '[14*]c1ccccn1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1ccccn1'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']], ['[4*]CC[8*]', '[14*]c1ccccn1', ['8', '14']]] |
CC(=O)N[C@@H]1[C@@H](N)C=C(C(=O)O)O[C@H]1C(=O)N(C)CCc1ccccc1 | {
"ESOL (logS)": -5.921351600000001,
"LogP": -0.11319999999999752,
"Molecular Weight": 361.3980000000001,
"QED": 0.6496842908452434
} | C18H23N3O5 | ['[1*]C(C)=O', '[5*]N[5*]', '[13*][C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1[15*]', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[13*][C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1[15*]', ['5', '15']], ['[1*]C([6*])=O', '[13*][C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1[15*]', ['6', '13']], ['[4*]CC[8*]', '[16*]c1ccccc1', [... |
Cc1cc(SCc2nsc(-c3ccc(Cl)c(Cl)c3)n2)ccc1OC(C)(C)C(=O)O | {
"ESOL (logS)": -11.471783600000006,
"LogP": 6.354620000000005,
"Molecular Weight": 469.41500000000025,
"QED": 0.4064946287114325
} | C20H18Cl2N2O3S2 | ['[16*]c1ccc([16*])c(C)c1', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1nsc([14*])n1', '[16*]c1ccc(Cl)c(Cl)c1', '[3*]O[3*]', '[4*]C(C)(C)C(=O)O'] | [['[3*]O[3*]', '[4*]C(C)(C)C(=O)O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1nsc([14*])n1', ['8', '14']], ['[11*]S[11*]', '[16*]c1ccc([16*])c(C)c1', ['11', '16']], ['[14*]c1nsc([14*])n1', '[16*]c1ccc(Cl)c(Cl)c1', ['14', '16']]] |
CC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(=O)(=O)C3CC3)CN(C3CCCC3)C2)CC1 | {
"ESOL (logS)": -7.885365800000005,
"LogP": 4.111900000000004,
"Molecular Weight": 455.6240000000005,
"QED": 0.6960366935884822
} | C25H33N3O3S | ['[5*]N1CCC(C)CC1', '[1*]C([6*])=O', '[5*]N1Cc2c(n(S(=O)(=O)C3CC3)c3ccc([16*])cc23)C1', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCC(C)CC1', ['1', '5']], ['[5*]N1Cc2c(n(S(=O)(=O)C3CC3)c3ccc([16*])cc23)C1', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[5*]N1Cc2c(n(S(=O)(=O)C3CC3)c3ccc([16*])cc23)C1', ['6', '16']]] |
CCCC(=O)N1CSC[C@@H]1C(=O)NC[C@H](C)Oc1ccccc1 | {
"ESOL (logS)": -8.2072044,
"LogP": 2.2717,
"Molecular Weight": 336.45700000000005,
"QED": 0.8297605223167129
} | C17H24N2O3S | ['[1*]C(=O)CCC', '[5*]N1CSC[C@@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[C@@H]([4*])C', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CCC', '[5*]N1CSC[C@@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[C@@H]([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C[C@@H]([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CSC[C@@H]1[13*]', ['6', '13']]] |
CCOC(=O)c1ccc2[nH]c(-c3ccc(N4CCOCC4)cc3)nc2c1 | {
"ESOL (logS)": -6.625933200000002,
"LogP": 3.2432000000000016,
"Molecular Weight": 351.4060000000001,
"QED": 0.731052340000386
} | C20H21N3O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1nc2cc([16*])ccc2[nH]1', '[16*]c1ccc([16*])cc1', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N1CCOCC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nc2cc([16*])ccc2[nH]1', ['6', '16']], ['[14*]c1nc2cc([16*])ccc2[nH]1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CCCCC(=O)N1CCN(c2cc(-n3nc(C)cc3C)ncn2)CC1 | {
"ESOL (logS)": -6.601473600000001,
"LogP": 2.11794,
"Molecular Weight": 342.4470000000001,
"QED": 0.8324943716765419
} | C18H26N6O | ['[1*]C(=O)CCCC', '[5*]N1CCN([5*])CC1', '[14*]c1cc([14*])ncn1', '[9*]n1nc(C)cc1C'] | [['[1*]C(=O)CCCC', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[9*]n1nc(C)cc1C', '[14*]c1cc([14*])ncn1', ['9', '14']]] |
CC[N+]1(CC)CCN(c2ccc(C(N)=O)cc2)CC1.[I-] | {
"ESOL (logS)": -4.049185200000002,
"LogP": -1.5338999999999965,
"Molecular Weight": 389.281,
"QED": 0.5018274705412377
} | C15H24IN3O | ['[4*]CC', '[5*]N1CC[N+]([5*])([5*])CC1', '[4*]CC', '[16*]c1ccc([16*])cc1', '[6*]C(N)=O', '[I-]'] | [['[4*]CC', '[5*]N1CC[N+]([5*])([5*])CC1', ['4', '5']], ['[4*]CC', '[5*]N1CC[N+]([5*])([5*])CC1', ['4', '5']], ['[5*]N1CC[N+]([5*])([5*])CC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
COCc1ccc(NCc2cccc(F)c2)cc1COC | {
"ESOL (logS)": -8.900248000000001,
"LogP": 3.7306000000000026,
"Molecular Weight": 289.3500000000001,
"QED": 0.8421702635056934
} | C17H20FNO2 | ['[3*]OC', '[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(F)c1', '[4*]C[8*]', '[3*]OC'] | [['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*]... |
Cc1ccc(Cl)c(NC(=O)CSc2nnc(CNc3c(C)cccc3C)n2C)c1 | {
"ESOL (logS)": -10.141953200000003,
"LogP": 4.736660000000002,
"Molecular Weight": 429.9770000000002,
"QED": 0.5306878565197093
} | C21H24ClN5OS | ['[16*]c1cc(C)ccc1Cl', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc([14*])n1C', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1c(C)cccc1C'] | [['[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']], ['[5*]N[5*]', '[16*]c1cc(C)ccc1Cl', ['5', '16']], ['[5*]N[5*]', '[16*]c1c(C)cccc1C', ['5', '16']], ['[4*]C[8*]', '[14*]c1nnc([14*])n1C', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])n... |
CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4c(c3)OCO4)C2)cc1 | {
"ESOL (logS)": -13.885019000000003,
"LogP": 5.1669000000000045,
"Molecular Weight": 642.5600000000002,
"QED": 0.20792168340239145
} | C32H35Cl2N4O6+ | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc(Cl)c(Cl)c1', '[5*]N[5*]', '[5*][N+]1(C)CC[C@H]([15*])C1', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*][N+]1(C)CC[C@H]([... |
O=C(Nc1ccc(-c2ccc(F)cc2)c(-c2nc3ncccc3o2)c1)c1ccco1 | {
"ESOL (logS)": -8.371118200000003,
"LogP": 5.5412000000000035,
"Molecular Weight": 399.3810000000001,
"QED": 0.4290126702703448
} | C23H14FN3O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', '[16*]c1ccc(F)cc1', '[14*]c1nc2ncccc2o1', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[14*]c1nc2ncccc2o1', '[16*]c1ccc([16*])c([16*])c1', ['14', '16']], ['[16*]c1ccc([16*])c([16*])c1', '[16*]c1ccc(F)cc1', ['16', '16']]] |
Cc1cc(-c2n[nH]c3cc(NC(=O)Nc4noc5cnccc45)ncc23)ccn1 | {
"ESOL (logS)": -6.005892599999999,
"LogP": 3.5085200000000007,
"Molecular Weight": 386.3750000000001,
"QED": 0.4317072914969244
} | C19H14N8O2 | ['[16*]c1ccnc(C)c1', '[14*]c1cc2[nH]nc([14*])c2cn1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1noc2cnccc12'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc2[nH]nc([14*])c2cn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1noc2cnccc12', ['5', '14']], ['[14*]c1cc2[nH]nc([14*])c2cn1', '[16*]c1ccnc(C)c1', ['14', '16']]] |
CNC(=O)NCC(=O)Nc1ccc(-c2nc(C)c(C)o2)cc1 | {
"ESOL (logS)": -5.362813,
"LogP": 1.8259400000000001,
"Molecular Weight": 302.33400000000006,
"QED": 0.8024017104659834
} | C15H18N4O3 | ['[5*]NC', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[14*]c1nc(C)c(C)o1'] | [['[1*]C([1*])=O', '[5*]NC', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[14*]c1nc(C)c(C)o1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
COc1cc2nccc(Oc3ccc(NC(=O)N/N=C/c4cn(-c5cccc(C(F)(F)F)c5)nn4)cc3)c2cc1OC | {
"ESOL (logS)": -12.268264600000002,
"LogP": 5.799400000000004,
"Molecular Weight": 577.5230000000001,
"QED": 0.17644872226616515
} | C28H22F3N7O4 | ['[3*]OC', '[16*]c1cc2nccc([16*])c2cc1[16*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)N/N=C/c1cn([9*])nn1', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F', '[3*]OC'] | [['[1*]C(=O)N/N=C/c1cn([9*])nn1', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc2nccc([16*])c2cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc2nccc([16*])c2cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1cc2nccc([16*])c2cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc... |
Cc1cc(CN2CC[C@H](NC(=O)c3ccc(Cl)c(Cl)c3)C2)ccc1OC1CCN(Cc2ccccc2)CC1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -13.829898200000008,
"LogP": 6.9828200000000065,
"Molecular Weight": 666.5680000000004,
"QED": 0.27017344832207213
} | C33H36Cl2F3N3O4 | ['[16*]c1ccc([16*])c(C)c1', '[4*]C[8*]', '[5*]N1CC[C@H]([15*])C1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)c(Cl)c1', '[3*]O[3*]', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[16*]c1ccccc1', 'O=C(O)C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CC[C@H]([15*])C1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[5*]N1CC[C@H]([15*])C1', ['5', '15']], ['[1*]C([6*]... |
O=c1[nH]c2cc(Nc3ccccc3)ccc2n1Cc1ccccc1 | {
"ESOL (logS)": -7.021876200000001,
"LogP": 4.121500000000003,
"Molecular Weight": 315.37600000000003,
"QED": 0.5949406298891969
} | C20H17N3O | ['[9*]n1c(=O)[nH]c2cc([16*])ccc21', '[5*]N[5*]', '[16*]c1ccccc1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[5*]N[5*]', '[9*]n1c(=O)[nH]c2cc([16*])ccc21', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[8*]C[8*]', '[9*]n1c(=O)[nH]c2cc([16*])ccc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
[2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccc(F)cn2)cc1Nc1ccccc1S(C)(=O)=O | {
"ESOL (logS)": -8.319059093070802,
"LogP": 2.261,
"Molecular Weight": 419.45630533400015,
"QED": 0.5323955477231997
} | C18H17FN6O3S | ['[5*]NC([2H])([2H])[2H]', '[1*]C([6*])=O', '[14*]c1cc([16*])c([14*])nn1', '[5*]N[5*]', '[14*]c1ccc(F)cn1', '[5*]N[5*]', '[16*]c1ccccc1S(C)(=O)=O'] | [['[1*]C([6*])=O', '[5*]NC([2H])([2H])[2H]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc([16*])c([14*])nn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccc(F)cn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc([16*])c([14*])nn1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1S(C)(=O)=O', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c([14*... |
O=C(Nc1ccccc1)C(CCCCN1C(=O)c2ccccc2C1=O)N1C(=O)c2ccccc2C1=O | {
"ESOL (logS)": -10.715881600000003,
"LogP": 3.756400000000003,
"Molecular Weight": 481.50800000000015,
"QED": 0.3898212956846619
} | C28H23N3O5 | ['[1*]C(=O)C([8*])CCCC[8*]', '[5*]N[5*]', '[16*]c1ccccc1', '[10*]N1C(=O)c2ccccc2C1=O', '[10*]N1C(=O)c2ccccc2C1=O'] | [['[1*]C(=O)C([8*])CCCC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C(=O)C([8*])CCCC[8*]', '[10*]N1C(=O)c2ccccc2C1=O', ['8', '10']], ['[1*]C(=O)C([8*])CCCC[8*]', '[10*]N1C(=O)c2ccccc2C1=O', ['8', '10']]] |
CP(=O)(O)C(CCN)C(F)(F)F | {
"ESOL (logS)": -3.802488199999999,
"LogP": 1.1663,
"Molecular Weight": 205.11599999999996,
"QED": 0.6794022365894999
} | C5H11F3NO2P | ['CP(=O)(O)C(CCN)C(F)(F)F'] | [] |
CCCN(CCC)C1=CC(=[N+]2CCCC2)CC(C)(C)C1.[I-] | {
"ESOL (logS)": -6.651224000000001,
"LogP": 1.0636000000000017,
"Molecular Weight": 404.37999999999994,
"QED": 0.4909215384086044
} | C18H33IN2 | ['[4*]CCC', '[5*]N([5*])C1=CC(=[N+]2CCCC2)CC(C)(C)C1', '[4*]CCC', '[I-]'] | [['[4*]CCC', '[5*]N([5*])C1=CC(=[N+]2CCCC2)CC(C)(C)C1', ['4', '5']], ['[4*]CCC', '[5*]N([5*])C1=CC(=[N+]2CCCC2)CC(C)(C)C1', ['4', '5']]] |
Cc1ccc(NCc2ccccc2C(N)=O)c(Br)c1 | {
"ESOL (logS)": -6.700220000000001,
"LogP": 3.4685200000000016,
"Molecular Weight": 319.202,
"QED": 0.9064970853662742
} | C15H15BrN2O | ['[16*]c1ccc(C)cc1Br', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[6*]C(N)=O'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1Br', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CCn1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(C)c1C(=O)NCc1ccc(C(=O)[O-])cc1.[Na+].[Na+] | {
"ESOL (logS)": -9.276590000000006,
"LogP": -4.8914799999999925,
"Molecular Weight": 584.5520000000002,
"QED": 0.17030247543229277
} | C29H31FN2Na2O7 | ['[8*]CC', '[9*]n1c([14*])c([16*])c(C)c1[14*]', '[8*]CC[C@@H](O)C[C@@H](O)CC(=O)[O-]', '[16*]c1ccc(F)cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[6*]C(=O)[O-]', '[Na+]', '[Na+]'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1c([14*])c([16*])c(C)c1[14*]', ['6', '14']], ['[6*]C(=O)[O-]', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]CC', '[9*]n1c([14*])c([16*])c(C)c1[14*]', ['8', '9']], ['[8*]CC[C@@H](O)C[C@@H](O)CC(=O)[O-]', '[9*]n1c(... |
CC1(C)C(CO)CC1Cn1cnc2c(N)nc(N)nc21 | {
"ESOL (logS)": -3.5198717999999998,
"LogP": 0.6453000000000002,
"Molecular Weight": 276.344,
"QED": 0.7574587571607825
} | C13H20N6O | ['[15*]C1CC([15*])C1(C)C', '[8*]CO', '[8*]C[8*]', '[9*]n1cnc2c(N)nc(N)nc21'] | [['[8*]C[8*]', '[9*]n1cnc2c(N)nc(N)nc21', ['8', '9']], ['[8*]CO', '[15*]C1CC([15*])C1(C)C', ['8', '15']], ['[8*]C[8*]', '[15*]C1CC([15*])C1(C)C', ['8', '15']]] |
COc1cccc(C(=O)N2CCCC(c3nc4ccccc4[nH]3)C2)c1 | {
"ESOL (logS)": -6.138042400000002,
"LogP": 3.591300000000002,
"Molecular Weight": 335.407,
"QED": 0.7955895243049101
} | C20H21N3O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[14*]c1nc2ccccc2[nH]1'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[14*]c1nc2ccccc2[nH]1', '[5*]N1CCCC([15*])C1', ['14', '15']]] |
COc1ccccc1CNC(=O)c1cc2sccc2n1C | {
"ESOL (logS)": -6.334766600000001,
"LogP": 3.178400000000001,
"Molecular Weight": 300.38300000000004,
"QED": 0.8039479781395883
} | C16H16N2O2S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2sccc2n1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2sccc2n1C', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CCO/C(O)=C1\C(C)=NC(Cn2ccnc2)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1 | {
"ESOL (logS)": -9.072023800000002,
"LogP": 3.2828000000000017,
"Molecular Weight": 426.4290000000002,
"QED": 0.3111893993598527
} | C21H22N4O6 | ['[4*]CC', '[1*]C(=O)C1=C(C[8*])N=C(C)/C(=C(/O)O[3*])C1[15*]', '[9*]n1ccnc1', '[3*]OC', '[16*]c1cccc([N+](=O)[O-])c1'] | [['[1*]C(=O)C1=C(C[8*])N=C(C)/C(=C(/O)O[3*])C1[15*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C1=C(C[8*])N=C(C)/C(=C(/O)O[3*])C1[15*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C1=C(C[8*])N=C(C)/C(=C(/O)O[3*])C1[15*]', '[9*]n1ccnc1', ['8', '9']], ['[1*]C(=O)C1=C(C[8*])N=C(C)/C(=C(/O)O[3*])C1[15*]', '[16*]c1cccc([N+](=O)[O-])c1', ['... |
c1ccc(Cc2nnc3sc(C4COc5ccccc5O4)nn23)cc1 | {
"ESOL (logS)": -5.842631600000001,
"LogP": 3.2891000000000012,
"Molecular Weight": 350.4030000000001,
"QED": 0.5673255718886028
} | C18H14N4O2S | ['[16*]c1ccccc1', '[8*]C[8*]', '[14*]c1nn2c([14*])nnc2s1', '[13*]C1COc2ccccc2O1'] | [['[8*]C[8*]', '[14*]c1nn2c([14*])nnc2s1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[13*]C1COc2ccccc2O1', '[14*]c1nn2c([14*])nnc2s1', ['13', '14']]] |
O=C(NCCc1ccccc1)C1CCCN1C(=O)Nc1ccc(F)cc1 | {
"ESOL (logS)": -7.4835276,
"LogP": 3.180900000000001,
"Molecular Weight": 355.413,
"QED": 0.8653088879663086
} | C20H22FN3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1', '[5*]N1CCCC1[13*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['6', '13']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '... |
CC(C)C[C@@H](CNCC(=O)[C@H](CC(C)C)NC(=O)c1nc[nH]c1C(=O)N[C@H](CN)CC(C)C)NC(=O)c1[nH]cnc1C(=O)N[C@@H](CC(=O)O)C(=O)O | {
"ESOL (logS)": -20.043816000000007,
"LogP": 0.041600000000007964,
"Molecular Weight": 732.8400000000001,
"QED": 0.07228154099358448
} | C33H52N10O9 | ['[4*]C[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[4*]CC(=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@H](CN)CC(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nc[nH]c1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@@H](CC(=O)O)C(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CC(=O)[C@@H]([4*])CC(C)C', '[... |
NC(=O)c1c[nH]c(C(=O)N2CC3(CCCC3)c3c(F)cccc32)c1 | {
"ESOL (logS)": -4.802312799999999,
"LogP": 2.7249000000000008,
"Molecular Weight": 327.3589999999999,
"QED": 0.8892790732049323
} | C18H18FN3O2 | ['[6*]C(N)=O', '[14*]c1cc([16*])c[nH]1', '[1*]C([6*])=O', '[5*]N1CC2(CCCC2)c2c(F)cccc21'] | [['[1*]C([6*])=O', '[5*]N1CC2(CCCC2)c2c(F)cccc21', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c[nH]1', ['6', '14']], ['[6*]C(N)=O', '[14*]c1cc([16*])c[nH]1', ['6', '16']]] |
CCc1nnc(NC(=O)c2cc(-c3ccc(C)cc3)no2)s1 | {
"ESOL (logS)": -6.376312600000001,
"LogP": 3.3162200000000013,
"Molecular Weight": 314.37,
"QED": 0.7986784636426395
} | C15H14N4O2S | ['[8*]CC', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([14*])on1', '[16*]c1ccc(C)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[8*]CC', '[14*]c1nnc([14*])s1', ['8', '14']], ['[14*]c1cc([14*])on1', '[16*]c1ccc(C)cc1', ['14', '16']]] |
COc1ccc([C@H](NC(=O)NCCNC(C)=O)C2CC2)cc1 | {
"ESOL (logS)": -7.513751599999999,
"LogP": 1.581599999999999,
"Molecular Weight": 305.37800000000004,
"QED": 0.6692106542202683
} | C16H23N3O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C([8*])[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(C)=O', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])... |
CCOc1ccccc1OCC(=O)NCc1ncc(C)c(OC)c1C | {
"ESOL (logS)": -9.263940400000001,
"LogP": 2.8009400000000007,
"Molecular Weight": 344.4110000000001,
"QED": 0.7973251967689821
} | C19H24N2O4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ncc(C)c([16*])c1C', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]OC', '[14*]c1ncc(C)c([16*])c1C', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']],... |
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COP(O)(O)=S)OC | {
"ESOL (logS)": -21.469964200000007,
"LogP": 5.807800000000008,
"Molecular Weight": 466.6210000000001,
"QED": 0.09556233670768674
} | C22H43O6PS | ['[7*]=CCCCCCCCC', '[1*]C(=O)CCCCCCCC=[7*]', '[3*]O[3*]', '[4*]CC([4*])C[4*]', '[3*]OP(O)(O)=S', '[3*]OC'] | [['[1*]C(=O)CCCCCCCC=[7*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC([4*])C[4*]', ['3', '4']], ['[3*]OP(O)(O)=S', '[4*]CC([4*])C[4*]', ['3', '4']], ['[3*]OC', '[4*]CC([4*])C[4*]', ['3', '4']], ['[7*]=CCCCCCCCC', '[1*]C(=O)CCCCCCCC=[7*]', ['7', '7']]] |
CC1(C)CCCN1CCC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2 | {
"ESOL (logS)": -8.373236200000004,
"LogP": 4.268500000000002,
"Molecular Weight": 441.6260000000002,
"QED": 0.6188221517056957
} | C22H27N5OS2 | ['[5*]N1CCCC1(C)C', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[14*]c1sc2c(c1[16*])CCNC2', '[14*]c1nc2cnccc2s1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N1CCCC1(C)C', ['4', '5']], ['[5*]N[5*]', '[14*]c1sc2c(c1[16*])CCNC2', ['5', '14']], ['[14*]c1nc2cnccc2s1', '[14*]c1sc2c(c1[16*])CCNC2', ['14', '16']]] |
COc1ccc(-c2cn(-c3cc(OC)c(OC)c(OC)c3)nn2)cc1 | {
"ESOL (logS)": -7.8047564000000005,
"LogP": 2.968700000000001,
"Molecular Weight": 341.367,
"QED": 0.6865674020486974
} | C18H19N3O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[9*]n1cc([14*])nn1', '[16*]c1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['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*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[9*]n1cc([14*])nn1', '[16*]c1cc([16*])c([16*])c([16*])c1', ['9', '16']], ['[9*]... |
COCC(C)Nc1ccnc2c1c(=O)n(C)c(=O)n2C | {
"ESOL (logS)": -4.0473044,
"LogP": 0.07899999999999974,
"Molecular Weight": 278.31199999999995,
"QED": 0.8565901358875467
} | C13H18N4O3 | ['[3*]OC', '[4*]CC([4*])C', '[5*]N[5*]', '[16*]c1ccnc2c1c(=O)n(C)c(=O)n2C'] | [['[3*]OC', '[4*]CC([4*])C', ['3', '4']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccnc2c1c(=O)n(C)c(=O)n2C', ['5', '16']]] |
CC(C)Cn1c(N)c(C=O)c(=O)[nH]c1=O | {
"ESOL (logS)": -2.6475691999999995,
"LogP": -0.4127,
"Molecular Weight": 211.22099999999998,
"QED": 0.6636528221319267
} | C9H13N3O3 | ['[8*]CC(C)C', '[9*]n1c(N)c(C=O)c(=O)[nH]c1=O'] | [['[8*]CC(C)C', '[9*]n1c(N)c(C=O)c(=O)[nH]c1=O', ['8', '9']]] |
N#CCOc1cccc(CC(=O)NC2CCCCCC2)c1 | {
"ESOL (logS)": -6.922927400000001,
"LogP": 2.970480000000001,
"Molecular Weight": 286.375,
"QED": 0.8464102355373598
} | C17H22N2O2 | ['[4*]CC#N', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[15*]C1CCCCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC#N', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[15*]C1CCCCCC1', ['5', '15']], ['[1*]C(=O)C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
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