smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCCN2CCCC2=O)cc1OC | {
"ESOL (logS)": -9.227350600000005,
"LogP": -0.7042999999999962,
"Molecular Weight": 498.55800000000045,
"QED": 0.3182993767421962
} | C21H30N4O8S | ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', '[5*]N1CCOC1[13*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C([1*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[10*]N1CCCC1=O', '[3*]OC'] | [['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1C... |
CNC(=O)CN1CCN(C(=O)c2cc(NC(C)=O)ccc2F)CC1 | {
"ESOL (logS)": -4.6708524,
"LogP": 0.2879000000000005,
"Molecular Weight": 336.3670000000001,
"QED": 0.8279229044514379
} | C16H21FN4O3 | ['[5*]NC', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccc(F)c([16*])c1', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(=O)C[4*]', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c([16*])c1', ['6', '16']]] |
CC(C)(C)n1ncc2c1N=C(O)CC2c1ccc(O)cc1 | {
"ESOL (logS)": -4.1375504,
"LogP": 3.4673000000000016,
"Molecular Weight": 285.347,
"QED": 0.8424650392859024
} | C16H19N3O2 | ['[8*]C(C)(C)C', '[9*]n1ncc2c1N=C(O)CC2c1ccc(O)cc1'] | [['[8*]C(C)(C)C', '[9*]n1ncc2c1N=C(O)CC2c1ccc(O)cc1', ['8', '9']]] |
CCN(Cc1cccc(C)c1)C(=O)Nc1ccc(C(=O)NC)cc1 | {
"ESOL (logS)": -7.440985000000001,
"LogP": 3.408620000000001,
"Molecular Weight": 325.41200000000003,
"QED": 0.8847665731206619
} | C19H23N3O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cccc(C)c1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]NC'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', [... |
CCCCCCCCCCCCCCOC(=O)C[N+](C)(C)CCN1CC[N+](C)(CC(=O)OCCCCCCCCCCCCCC)CC1.[Br-].[Br-] | {
"ESOL (logS)": -31.242636,
"LogP": 3.321600000000009,
"Molecular Weight": 841.9399999999996,
"QED": 0.05778650860540958
} | C41H83Br2N3O4 | ['[4*]CCCCCCCCCCCCCC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*][N+]([5*])(C)C', '[4*]CC[4*]', '[5*]N1CC[N+]([5*])(C)CC1', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[4*]CCCCCCCCCCCCCC', '[Br-]', '[Br-]'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCCCCCCCCCCCCC', ['3', '4']], ['[3*]O[3*]', '[4*]CCCCCCCCCCCCCC', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*][N+]([5*])(C)C', ['4', '5']], ['[4*]CC[4*]', '[5*][N+]([5*])(C)C', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CC[N+... |
CC(CN1CCCC1=O)NC(=O)CCc1ccccn1 | {
"ESOL (logS)": -6.442201399999998,
"LogP": 1.1412999999999993,
"Molecular Weight": 275.352,
"QED": 0.8465981325335779
} | C15H21N3O2 | ['[4*]C(C)C[8*]', '[10*]N1CCCC1=O', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[14*]c1ccccn1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C[8*]', '[10*]N1CCCC1=O', ['8', '10']], ['[1*]C(=O)CC[8*]', '[14*]c1ccccn1', ['8', '14']]] |
Cc1ccccc1Sc1ccc2c(-c3c(Cl)cccc3Cl)c(=O)ncn2n1 | {
"ESOL (logS)": -7.7782050000000025,
"LogP": 5.522920000000004,
"Molecular Weight": 414.3170000000001,
"QED": 0.4428165346283064
} | C20H13Cl2N3OS | ['[16*]c1ccccc1C', '[11*]S[11*]', '[14*]c1ccc2c([16*])c(=O)ncn2n1', '[16*]c1c(Cl)cccc1Cl'] | [['[11*]S[11*]', '[14*]c1ccc2c([16*])c(=O)ncn2n1', ['11', '14']], ['[11*]S[11*]', '[16*]c1ccccc1C', ['11', '16']], ['[14*]c1ccc2c([16*])c(=O)ncn2n1', '[16*]c1c(Cl)cccc1Cl', ['16', '16']]] |
CCN(CC)CCCNC(=O)c1nccc2c1[nH]c1ccccc12 | {
"ESOL (logS)": -8.7034676,
"LogP": 3.1778000000000013,
"Molecular Weight": 324.42800000000005,
"QED": 0.6562662243017673
} | C19H24N4O | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nccc2c1[nH]c1ccccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nccc2c1[nH]c1ccccc12', ['6', '14']]] |
CN(C(=O)COCC1CC1)C(c1ccc(F)cc1)C1CC1 | {
"ESOL (logS)": -8.6864032,
"LogP": 3.1618000000000013,
"Molecular Weight": 291.36600000000004,
"QED": 0.7720405762128932
} | C17H22FNO2 | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1', '[4*]C([8*])[8*]', '[16*]c1ccc(F)cc1', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C([8*])[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[4*]C([8*])[8*]', '[15*]C1CC1', ['8', '15']], ['[4*]C([8*])[8*]', '[16*]c1ccc(F)cc1', ['8', '... |
COc1ccc(COC(=O)c2cc3c(C)nn(C)c3s2)cc1OC | {
"ESOL (logS)": -7.3157042000000025,
"LogP": 3.317420000000002,
"Molecular Weight": 346.4080000000001,
"QED": 0.6633250884877522
} | C17H18N2O4S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1cc2c(C)nn(C)c2s1', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1cc2c(C)nn(C)c2s1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
COc1ccc2c(c1)c1c(n2C(=O)c2ccc(Cl)cc2)C2N(CC1)C(=O)c1ccccc1N2C | {
"ESOL (logS)": -7.1534338000000055,
"LogP": 5.138700000000006,
"Molecular Weight": 471.94400000000024,
"QED": 0.4060292588646065
} | C27H22ClN3O3 | ['[3*]OC', '[6*]C(=O)n1c2c(c3cc([16*])ccc31)CCN1C(=O)c3ccccc3N(C)C21', '[16*]c1ccc(Cl)cc1'] | [['[3*]OC', '[6*]C(=O)n1c2c(c3cc([16*])ccc31)CCN1C(=O)c3ccccc3N(C)C21', ['3', '16']], ['[6*]C(=O)n1c2c(c3cc([16*])ccc31)CCN1C(=O)c3ccccc3N(C)C21', '[16*]c1ccc(Cl)cc1', ['6', '16']]] |
Nc1c(C(=O)Nc2cccc(F)c2)nnn1-c1cccc(C(F)(F)F)c1 | {
"ESOL (logS)": -5.916409000000001,
"LogP": 3.2597000000000014,
"Molecular Weight": 365.29,
"QED": 0.6978891256817445
} | C16H11F4N5O | ['[9*]n1nnc([14*])c1N', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc(F)c1', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1nnc([14*])c1N', ['6', '14']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']], ['[9*]n1nnc([14*])c1N', '[16*]c1cccc([16*])c1', ['9', '16']]] |
CCCCCC(=O)Nc1nnc(CC(C)C)s1 | {
"ESOL (logS)": -8.3243014,
"LogP": 3.2554000000000016,
"Molecular Weight": 255.38699999999997,
"QED": 0.7608208309032196
} | C12H21N3OS | ['[1*]C(=O)CCCCC', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[8*]CC(C)C'] | [['[1*]C(=O)CCCCC', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[8*]CC(C)C', '[14*]c1nnc([14*])s1', ['8', '14']]] |
Cc1cc(C(=O)N2CCCC2)[nH]n1 | {
"ESOL (logS)": -2.0942781999999998,
"LogP": 0.9541199999999999,
"Molecular Weight": 179.223,
"QED": 0.6974966124381615
} | C9H13N3O | ['[14*]c1cc(C)n[nH]1', '[1*]C([6*])=O', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc(C)n[nH]1', ['6', '14']]] |
CN(C)c1ccc(-c2nnc(Cn3c(-c4ccccc4O)cc(-c4ccccc4)c3-c3ccccc3)o2)cc1 | {
"ESOL (logS)": -12.372370600000005,
"LogP": 7.359000000000007,
"Molecular Weight": 512.6130000000002,
"QED": 0.24205399625210056
} | C33H28N4O2 | ['[5*]N(C)C', '[16*]c1ccc([16*])cc1', '[14*]c1nnc([14*])o1', '[8*]C[8*]', '[9*]n1c([14*])cc([16*])c1[14*]', '[16*]c1ccccc1O', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[5*]N(C)C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]C[8*]', '[9*]n1c([14*])cc([16*])c1[14*]', ['8', '9']], ['[8*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[9*]n1c([14*])cc([16*])c1[14*]', '[16*]c1ccccc1O', ['14', '16']], ['[9*]n1c([14*])cc([16*]... |
Oc1ccc(-c2ccccc2-c2cc(O)cc(O)c2)cc1 | {
"ESOL (logS)": -5.256065400000001,
"LogP": 4.137400000000001,
"Molecular Weight": 278.307,
"QED": 0.6599731054704481
} | C18H14O3 | ['[16*]c1ccc(O)cc1', '[16*]c1ccccc1[16*]', '[16*]c1cc(O)cc(O)c1'] | [['[16*]c1ccc(O)cc1', '[16*]c1ccccc1[16*]', ['16', '16']], ['[16*]c1ccccc1[16*]', '[16*]c1cc(O)cc(O)c1', ['16', '16']]] |
C=CCN[C@@H](Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O | {
"ESOL (logS)": -15.835776599999999,
"LogP": 2.62704,
"Molecular Weight": 639.7970000000001,
"QED": 0.16126165206675108
} | C37H45N5O5 | ['[4*]CC=C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1c(C)cc(O)cc1C', '[5*]N1CCC[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*][C@@H](C[8*])C(N)=O', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']... |
CN(CC(=O)NCCCc1ccccc1)C(=O)c1c[nH]c2ccccc12 | {
"ESOL (logS)": -8.8054978,
"LogP": 2.9889,
"Molecular Weight": 349.434,
"QED": 0.6441674067848788
} | C21H23N3O2 | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CCC[8*]', '[16*]c1ccccc1', '[1*]C([6*])=O', '[16*]c1c[nH]c2ccccc12'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c[nH]c2ccccc12', ['6', '16']], ['[4*]CCC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCOC(=O)C(Cc1ccc(O)cc1)Nc1nc2ccccc2o1 | {
"ESOL (logS)": -7.740793400000001,
"LogP": 3.119700000000001,
"Molecular Weight": 326.3520000000001,
"QED": 0.67711005249745
} | C18H18N2O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C([4*])C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[14*]c1nc2ccccc2o1'] | [['[1*]C(=O)C([4*])C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2ccccc2o1', ['5', '14']], ['[1*]C(=O)C([4*])C[8*]', '[16*]c1ccc(O)cc1', ['8', '16']]] |
CC(=O)Nc1cccc(NCc2ccc(F)cc2Br)c1 | {
"ESOL (logS)": -7.246571400000001,
"LogP": 4.158700000000002,
"Molecular Weight": 337.19199999999995,
"QED": 0.8796497961692522
} | C15H14BrFN2O | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1Br'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1Br', ['8', '16']]] |
COc1ccc2nc(C(=O)N(C)Cc3ccccc3)cn2n1 | {
"ESOL (logS)": -5.573608999999999,
"LogP": 2.0101,
"Molecular Weight": 296.33,
"QED": 0.7387053681611664
} | C16H16N4O2 | ['[3*]OC', '[14*]c1cn2nc([14*])ccc2n1', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[14*]c1cn2nc([14*])ccc2n1', ['3', '14']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cn2nc([14*])ccc2n1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1nn(CC(F)(F)F)c2nc3ccccc3c(NCCCN(C)C)c12 | {
"ESOL (logS)": -8.555355200000001,
"LogP": 3.8188200000000014,
"Molecular Weight": 365.4030000000002,
"QED": 0.6748465531783299
} | C18H22F3N5 | ['[9*]n1nc(C)c2c([16*])c3ccccc3nc21', '[8*]CC(F)(F)F', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N(C)C'] | [['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N(C)C', ['4', '5']], ['[5*]N[5*]', '[9*]n1nc(C)c2c([16*])c3ccccc3nc21', ['5', '16']], ['[8*]CC(F)(F)F', '[9*]n1nc(C)c2c([16*])c3ccccc3nc21', ['8', '9']]] |
COc1ccc(-c2csc(NCC(C)C)n2)cc1OC | {
"ESOL (logS)": -8.150880800000001,
"LogP": 3.8952000000000027,
"Molecular Weight": 292.40400000000005,
"QED": 0.876753384923597
} | C15H20N2O2S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[4*]CC(C)C', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccc([16*])c([16*])c1', ['14', '16']]] |
C1CC(N2CCOCC2)CN1 | {
"ESOL (logS)": -1.0833348000000003,
"LogP": -0.3194999999999996,
"Molecular Weight": 156.229,
"QED": 0.5629286384441745
} | C8H16N2O | ['[15*]C1CCNC1', '[5*]N1CCOCC1'] | [['[5*]N1CCOCC1', '[15*]C1CCNC1', ['5', '15']]] |
COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)c2cn(Cc3ccc(C)cc3)nn2)cc1 | {
"ESOL (logS)": -11.334084000000004,
"LogP": 3.6475200000000028,
"Molecular Weight": 483.57200000000023,
"QED": 0.3926174804946924
} | C28H29N5O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N([5*])C', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1cc([14*])nn1', '[8*]C[8*]', '[16*]c1ccc(C)cc1'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1cc([14*])nn1', ['6', '14']], ... |
O=C(NNC(=S)NCc1cccs1)c1ccccc1O | {
"ESOL (logS)": -4.548443999999999,
"LogP": 1.7627999999999995,
"Molecular Weight": 307.40000000000003,
"QED": 0.5136188998043746
} | C13H13N3O2S2 | ['[5*]NC(=S)NNC([6*])=O', '[4*]C[8*]', '[14*]c1cccs1', '[16*]c1ccccc1O'] | [['[4*]C[8*]', '[5*]NC(=S)NNC([6*])=O', ['4', '5']], ['[5*]NC(=S)NNC([6*])=O', '[16*]c1ccccc1O', ['6', '16']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
Cn1c(C[NH+]2CCC(O)CC2)nnc1[C@H]1CCC[NH+](CC2CCCC2)C1 | {
"ESOL (logS)": -4.895546000000003,
"LogP": -0.6927999999999963,
"Molecular Weight": 363.5500000000002,
"QED": 0.6489132590623505
} | C20H37N5O+2 | ['[14*]c1nnc([14*])n1C', '[4*]C[8*]', '[5*][NH+]1CCC(O)CC1', '[5*][NH+]1CCC[C@H]([15*])C1', '[4*]C[8*]', '[15*]C1CCCC1'] | [['[4*]C[8*]', '[5*][NH+]1CCC(O)CC1', ['4', '5']], ['[4*]C[8*]', '[5*][NH+]1CCC[C@H]([15*])C1', ['4', '5']], ['[4*]C[8*]', '[14*]c1nnc([14*])n1C', ['8', '14']], ['[4*]C[8*]', '[15*]C1CCCC1', ['8', '15']], ['[14*]c1nnc([14*])n1C', '[5*][NH+]1CCC[C@H]([15*])C1', ['14', '15']]] |
CS(=O)(=O)c1ccc(CC(=O)N(Cc2ccncc2)c2nc3ccc(Cl)cc3s2)cc1 | {
"ESOL (logS)": -9.660527200000004,
"LogP": 4.524100000000004,
"Molecular Weight": 471.99100000000016,
"QED": 0.4125948959029463
} | C22H18ClN3O3S2 | ['[16*]c1ccc(S(C)(=O)=O)cc1', '[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccncc1', '[14*]c1nc2ccc(Cl)cc2s1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1nc2ccc(Cl)cc2s1', ['5', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(S(C)(=O)=O)cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']]] |
COc1c(Cl)cccc1NC(=O)c1cccc(OCC(F)F)n1 | {
"ESOL (logS)": -8.3679938,
"LogP": 3.639800000000002,
"Molecular Weight": 342.72900000000004,
"QED": 0.8703197979478071
} | C15H13ClF2N2O3 | ['[3*]OC', '[16*]c1cccc(Cl)c1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccc([14*])n1', '[3*]O[3*]', '[4*]CC(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(F)F', ['3', '4']], ['[3*]O[3*]', '[14*]c1cccc([14*])n1', ['3', '14']], ['[3*]OC', '[16*]c1cccc(Cl)c1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cccc([14*])n1', ['6', '14']]] |
CN1CCc2cc3c(cc2[C@@H]1[C@H]1OC(=O)c2c1ccc1c2OCO1)OCO3 | {
"ESOL (logS)": -4.023974400000001,
"LogP": 2.5846999999999998,
"Molecular Weight": 367.3570000000002,
"QED": 0.7179051230598081
} | C20H17NO6 | ['CN1CCc2cc3c(cc2[C@@H]1[C@H]1OC(=O)c2c1ccc1c2OCO1)OCO3'] | [] |
O=C1C[C@@H](n2nnn(-c3ccccc3)c2=S)[C@@H]2CO[C@H]1O2 | {
"ESOL (logS)": -3.3426769000000007,
"LogP": 1.0536899999999998,
"Molecular Weight": 304.33100000000013,
"QED": 0.7724978021916181
} | C13H12N4O3S | ['[15*][C@@H]1CC(=O)[C@H]2OC[C@@H]1O2', '[9*]n1nnn([9*])c1=S', '[16*]c1ccccc1'] | [['[9*]n1nnn([9*])c1=S', '[15*][C@@H]1CC(=O)[C@H]2OC[C@@H]1O2', ['9', '15']], ['[9*]n1nnn([9*])c1=S', '[16*]c1ccccc1', ['9', '16']]] |
CC(=O)Oc1cccc(-c2nc(O)c3c4c(sc3n2)CCCC4)c1 | {
"ESOL (logS)": -5.4053448000000035,
"LogP": 3.868000000000002,
"Molecular Weight": 340.40400000000017,
"QED": 0.5662324169439767
} | C18H16N2O3S | ['[1*]C(C)=O', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[14*]c1nc(O)c2c3c(sc2n1)CCCC3'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[14*]c1nc(O)c2c3c(sc2n1)CCCC3', '[16*]c1cccc([16*])c1', ['14', '16']]] |
CC(CC#N)N(C)C(=O)Nc1cccc(Cl)c1-n1cccn1 | {
"ESOL (logS)": -6.513931400000001,
"LogP": 3.2915800000000006,
"Molecular Weight": 317.78000000000003,
"QED": 0.9398711055827591
} | C15H16ClN5O | ['[4*]C(C)CC#N', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc(Cl)c1[16*]', '[9*]n1cccn1'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CC#N', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1[16*]', ['5', '16']], ['[9*]n1cccn1', '[16*]c1cccc(Cl)c1[16*]', ['9', '16']]] |
CCOC(=O)Nc1ccc(Br)c(N)c1 | {
"ESOL (logS)": -4.2342496,
"LogP": 2.5997000000000003,
"Molecular Weight": 259.10299999999995,
"QED": 0.8020966365937849
} | C9H11BrN2O2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(Br)c(N)c1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc(Br)c(N)c1', ['5', '16']]] |
COCCNC(=O)c1cnn(-c2ccc(Cl)cc2)c1-n1cccc1 | {
"ESOL (logS)": -7.7181104000000005,
"LogP": 2.6926000000000005,
"Molecular Weight": 344.802,
"QED": 0.6992992591944721
} | C17H17ClN4O2 | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1ncc([16*])c1[14*]', '[16*]c1ccc(Cl)cc1', '[9*]n1cccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1[14*]', ['6', '16']], ['[9*]n1cccc1', '[9*]n1ncc([16*])c1[14*]', ['9', '14']], ['[9*]n1ncc([16*])c1[14*]', '[16*]c1ccc(Cl)cc1', ['9', '16']]] |
Cc1cnc(C(=O)N2CCC(C)(O)C(O)C2)cn1 | {
"ESOL (logS)": -1.5139497999999996,
"LogP": -0.2571800000000003,
"Molecular Weight": 251.286,
"QED": 0.718021360542469
} | C12H17N3O3 | ['[14*]c1cnc(C)cn1', '[1*]C([6*])=O', '[5*]N1CCC(C)(O)C(O)C1'] | [['[1*]C([6*])=O', '[5*]N1CCC(C)(O)C(O)C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cnc(C)cn1', ['6', '14']]] |
Cc1ccc(CNC(=O)CN=C(S)N(Cc2ccccc2)Cc2cccnc2)cc1 | {
"ESOL (logS)": -10.541593800000003,
"LogP": 3.9944200000000034,
"Molecular Weight": 418.56600000000014,
"QED": 0.33033352720005504
} | C24H26N4OS | ['[16*]c1ccc(C)cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)CN=C(S)N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C(=O)CN=C(S)N([5*])[5*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[1*]C(=O)CN=C(S)N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[1*]C(=O)CN=C(S)N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C[8*]'... |
Cc1cc(C)cc(OCc2nc(-c3ccsc3)no2)c1 | {
"ESOL (logS)": -6.761589400000002,
"LogP": 3.993940000000003,
"Molecular Weight": 286.35600000000005,
"QED": 0.727185069728057
} | C15H14N2O2S | ['[16*]c1cc(C)cc(C)c1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[16*]c1ccsc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(C)cc(C)c1', ['3', '16']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccsc1', ['14', '16']]] |
O=C(CCS(=O)(=O)Cc1ccccc1)N1CCN(Cc2ccccc2)CC1 | {
"ESOL (logS)": -8.624022400000001,
"LogP": 2.3359000000000005,
"Molecular Weight": 386.51700000000017,
"QED": 0.7329082878279116
} | C21H26N2O3S | ['[1*]C(=O)CCS(=O)(=O)C[8*]', '[16*]c1ccccc1', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CCS(=O)(=O)C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C(=O)CCS(=O)(=O)C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(Nc1cc2c(cc1C(=O)c1ccccc1Cl)OCCO2)c1ccccc1 | {
"ESOL (logS)": -7.806256200000003,
"LogP": 4.594500000000003,
"Molecular Weight": 393.8260000000002,
"QED": 0.6580444698413245
} | C22H16ClNO4 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cc2c(cc1[16*])OCCO2', '[6*]C([6*])=O', '[16*]c1ccccc1Cl', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc2c(cc1[16*])OCCO2', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1cc2c(cc1[16*])OCCO2', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccccc1Cl', ['6', '16']]] |
CC(NC(=O)c1ccc2c(c1)OCCCO2)c1nc2ccccc2[nH]1 | {
"ESOL (logS)": -5.7813258,
"LogP": 3.215200000000001,
"Molecular Weight": 337.37899999999996,
"QED": 0.7692984760057785
} | C19H19N3O3 | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCCCO2', '[14*]c1nc2ccccc2[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCCCO2', ['6', '16']], ['[4*]C([8*])C', '[14*]c1nc2ccccc2[nH]1', ['8', '14']]] |
COc1cc2c(c(OC)c1OC)-c1ccc(O)c(=O)cc1[C@@H](N)CC2 | {
"ESOL (logS)": -5.167405800000001,
"LogP": 2.3912000000000004,
"Molecular Weight": 343.37900000000013,
"QED": 0.8891319708718594
} | C19H21NO5 | ['[3*]OC', '[16*]c1cc2c(c([16*])c1[16*])-c1ccc(O)c(=O)cc1[C@@H](N)CC2', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1cc2c(c([16*])c1[16*])-c1ccc(O)c(=O)cc1[C@@H](N)CC2', ['3', '16']], ['[3*]OC', '[16*]c1cc2c(c([16*])c1[16*])-c1ccc(O)c(=O)cc1[C@@H](N)CC2', ['3', '16']], ['[3*]OC', '[16*]c1cc2c(c([16*])c1[16*])-c1ccc(O)c(=O)cc1[C@@H](N)CC2', ['3', '16']]] |
N#CCC1NCCc2cc(C(F)(F)F)c(O)cc21 | {
"ESOL (logS)": -3.4208398000000004,
"LogP": 2.5114800000000006,
"Molecular Weight": 256.227,
"QED": 0.8113043684339695
} | C12H11F3N2O | ['[16*]c1cc2c(cc1O)C(CC#N)NCC2', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[16*]c1cc2c(cc1O)C(CC#N)NCC2', ['8', '16']]] |
O=C(CSc1nncs1)Nc1ccnn1C1CCCC1 | {
"ESOL (logS)": -6.5561190000000025,
"LogP": 2.5805000000000007,
"Molecular Weight": 309.4200000000002,
"QED": 0.8594355187720909
} | C12H15N5OS2 | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nncs1', '[5*]N[5*]', '[9*]n1nccc1[14*]', '[15*]C1CCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[9*]n1nccc1[14*]', '[15*]C1CCCC1', ['9', '15']], ['[11*]S[11*]', '[14*]c1nncs1', ['11', '14']]] |
COc1ccccc1C(=O)NC1CCN(C(=O)c2ccoc2)CC1 | {
"ESOL (logS)": -5.9692456,
"LogP": 2.3228,
"Molecular Weight": 328.36800000000005,
"QED": 0.9348131873368906
} | C18H20N2O4 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[16*]c1ccoc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccoc1', ['6', '16']]] |
Clc1ccc(CN(CCCNc2ncnc(NCCCc3c[nH]cn3)n2)c2ccc(Br)cn2)cc1Cl | {
"ESOL (logS)": -15.936214000000001,
"LogP": 5.612500000000004,
"Molecular Weight": 591.3450000000001,
"QED": 0.17239265777708204
} | C24H26BrCl2N9 | ['[16*]c1ccc(Cl)c(Cl)c1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[4*]CCC[4*]', '[5*]N[5*]', '[14*]c1ncnc([14*])n1', '[5*]N[5*]', '[4*]CCC[8*]', '[14*]c1c[nH]cn1', '[14*]c1ccc(Br)cn1'] | [['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1ccc(Br)cn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncnc([14*])n... |
COc1cc(=O)c(C(=O)N2CCCCC2)nn1-c1ccc(F)c(F)c1 | {
"ESOL (logS)": -5.2474913999999995,
"LogP": 2.1454000000000004,
"Molecular Weight": 349.33699999999993,
"QED": 0.8517031122870022
} | C17H17F2N3O3 | ['[3*]OC', '[9*]n1nc([14*])c(=O)cc1[14*]', '[1*]C([6*])=O', '[5*]N1CCCCC1', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C([6*])=O', '[5*]N1CCCCC1', ['1', '5']], ['[3*]OC', '[9*]n1nc([14*])c(=O)cc1[14*]', ['3', '14']], ['[1*]C([6*])=O', '[9*]n1nc([14*])c(=O)cc1[14*]', ['6', '14']], ['[9*]n1nc([14*])c(=O)cc1[14*]', '[16*]c1ccc(F)c(F)c1', ['9', '16']]] |
O=C1C[C@H](NC(=O)[C@@H]2COC[C@@H]3C/C=C\C[C@H](NC(=O)c4cc5ccccc5s4)C(=O)N32)C(O)O1 | {
"ESOL (logS)": -5.609533000000001,
"LogP": 0.6958000000000004,
"Molecular Weight": 499.5450000000002,
"QED": 0.41638041406641463
} | C24H25N3O7S | ['[15*][C@H]1CC(=O)OC1O', '[5*]N[5*]', '[1*]C([6*])=O', '[13*][C@@H]1COC[C@@H]2C/C=C\\C[C@H]([15*])C(=O)N21', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2ccccc2s1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*][C@H]1CC(=O)OC1O', ['5', '15']], ['[5*]N[5*]', '[13*][C@@H]1COC[C@@H]2C/C=C\\C[C@H]([15*])C(=O)N21', ['5', '15']], ['[1*]C([6*])=O', '[13*][C@@H]1COC[C@@H]2C/C=C\\C[C@H]([15*])C(=O)N21', ['6', '13']], ['[1*]C([6... |
COc1ccc2cc(-c3nc(CN4CCc5cc(OC)c(OC)cc5C4)cs3)ccc2c1 | {
"ESOL (logS)": -10.147608400000003,
"LogP": 5.547400000000006,
"Molecular Weight": 446.5720000000001,
"QED": 0.3886584584496251
} | C26H26N2O3S | ['[3*]OC', '[16*]c1ccc2cc([16*])ccc2c1', '[14*]c1csc([14*])n1', '[4*]C[8*]', '[5*]N1CCc2cc([16*])c([16*])cc2C1', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc2cc([16*])ccc2c1', ['3', '16']], ['[3*]OC', '[5*]N1CCc2cc([16*])c([16*])cc2C1', ['3', '16']], ['[3*]OC', '[5*]N1CCc2cc([16*])c([16*])cc2C1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCc2cc([16*])c([16*])cc2C1', ['4', '5']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[16... |
O=C(Nc1ccccc1-n1ccnc1)C1CC1c1ccc(F)cc1 | {
"ESOL (logS)": -6.893169000000002,
"LogP": 3.7536000000000023,
"Molecular Weight": 321.355,
"QED": 0.795259950529204
} | C19H16FN3O | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[9*]n1ccnc1', '[15*]C1CC1[15*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC1[15*]', ['6', '15']], ['[9*]n1ccnc1', '[16*]c1ccccc1[16*]', ['9', '16']], ['[15*]C1CC1[15*]', '[16*]c1ccc(F)cc1', ['15', '16']]] |
O=C(O)c1ccc(C(=O)Nc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)nc1 | {
"ESOL (logS)": -12.125551400000003,
"LogP": 5.190100000000004,
"Molecular Weight": 454.48200000000014,
"QED": 0.36121597703691743
} | C27H22N2O5 | ['[6*]C(=O)O', '[14*]c1ccc([16*])cn1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', ... |
COC(=O)[C@@H](C)[C@H](c1ccc(Nc2ccc3ccccc3c2)cc1)n1ccnc1 | {
"ESOL (logS)": -9.536287400000003,
"LogP": 5.178400000000004,
"Molecular Weight": 385.4670000000001,
"QED": 0.4648413296357343
} | C24H23N3O2 | ['[3*]OC', '[1*]C(=O)[C@@H](C)C([8*])[8*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[16*]c1ccc2ccccc2c1', '[9*]n1ccnc1'] | [['[1*]C(=O)[C@@H](C)C([8*])[8*]', '[3*]OC', ['1', '3']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc2ccccc2c1', ['5', '16']], ['[1*]C(=O)[C@@H](C)C([8*])[8*]', '[9*]n1ccnc1', ['8', '9']], ['[1*]C(=O)[C@@H](C)C([8*])[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=C(O)CCCCN(Cc1ccccc1)Cc1ccc2ccccc2c1 | {
"ESOL (logS)": -11.667286600000004,
"LogP": 5.096900000000005,
"Molecular Weight": 347.4580000000001,
"QED": 0.547707013825963
} | C23H25NO2 | ['[4*]CCCCC(=O)O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[4*]C[8*]', '[16*]c1ccc2ccccc2c1'] | [['[4*]CCCCC(=O)O', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc2ccccc2c1', ['8', '16']]] |
COC(=O)c1cccc(NC(=O)NC2CCCC2)c1 | {
"ESOL (logS)": -4.954814799999999,
"LogP": 2.537300000000001,
"Molecular Weight": 262.3089999999999,
"QED": 0.822471143060249
} | C14H18N2O3 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
CCCCCCCCCCCCCCCC(=O)OCC(CSC[C@H](NC(=O)NCCCCCCCCCCCCCC)C(=O)NCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)OC(=O)CCCCCCCCCCCCCCC | {
"ESOL (logS)": -72.3967886,
"LogP": 12.95289999999999,
"Molecular Weight": 1494.2680000000003,
"QED": 0.019877035278672656
} | C80H156N12O11S | ['[1*]C(=O)CCCCCCCCCCCCCCC', '[3*]O[3*]', '[4*]CC([4*])C[4*]', '[11*]S[11*]', '[1*]C(=O)[C@@H]([4*])C[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCCCCCCCCCCCCC', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)[C@@H]... | [['[1*]C(=O)CCCCCCCCCCCCCCC', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CCCCCCCCCCCCCCC', '[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[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H](... |
Cn1cc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4ccc(C(F)(F)F)cc4)cc3)cn2C)cc1C(=O)NCCN1CCOCC1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -14.800990600000002,
"LogP": 5.752700000000005,
"Molecular Weight": 762.7079999999999,
"QED": 0.11891094987444717
} | C36H36F6N6O6 | ['[14*]c1cc([16*])cn1C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])cn1C', '[5*]N[5*]', '[1*]C([6*])=O', '[7*]=Cc1ccc([16*])cc1', '[7*]=Cc1ccc([16*])cc1', '[8*]C(F)(F)F', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCOCC1', 'O=C(O)C(F)(F)F'] | [['[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*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([16*])cn1C', ['5', '16']], ['[5*]N[5*]', '[14*]c1cc([16*])cn1C', ['5', '16']]... |
Cc1ccc(C)n1-c1sccc1C(=O)NCC(N)=O | {
"ESOL (logS)": -4.98713,
"LogP": 1.3707399999999996,
"Molecular Weight": 277.34900000000005,
"QED": 0.885144945106836
} | C13H15N3O2S | ['[9*]n1c(C)ccc1C', '[14*]c1sccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1sccc1[16*]', ['6', '16']], ['[9*]n1c(C)ccc1C', '[14*]c1sccc1[16*]', ['9', '14']]] |
O=C1NCCCCC1n1cnc2ccncc2c1=O | {
"ESOL (logS)": -2.1839432000000003,
"LogP": 0.6327,
"Molecular Weight": 258.28100000000006,
"QED": 0.8136589231465157
} | C13H14N4O2 | ['[15*]C1CCCCNC1=O', '[9*]n1cnc2ccncc2c1=O'] | [['[9*]n1cnc2ccncc2c1=O', '[15*]C1CCCCNC1=O', ['9', '15']]] |
O=C(NCCC(F)(F)F)NCC1(c2ccc(F)cc2F)CC1 | {
"ESOL (logS)": -7.386357400000002,
"LogP": 3.248000000000002,
"Molecular Weight": 322.2770000000001,
"QED": 0.8029545860727427
} | C14H15F5N2O | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC(F)(F)F', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1([15*])CC1', '[16*]c1ccc(F)cc1F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[15*]C1([15*])CC1', ['8', '15']], ['[15*]C1([15*])CC1', '[16*]c1ccc(F)cc1F', ['15', '16']]] |
O=C(c1ccncc1Cl)N(CCC(F)(F)F)CC1CC1 | {
"ESOL (logS)": -7.539581000000002,
"LogP": 3.539600000000002,
"Molecular Weight": 306.71500000000003,
"QED": 0.8334029361222163
} | C13H14ClF3N2O | ['[1*]C([6*])=O', '[16*]c1ccncc1Cl', '[5*]N([5*])[5*]', '[4*]CCC(F)(F)F', '[4*]C[8*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCC(F)(F)F', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccncc1Cl', ['6', '16']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
COCc1nn(C(C)C)c2c1CCN(Cc1ccsc1)C2 | {
"ESOL (logS)": -7.138797400000001,
"LogP": 3.2302000000000026,
"Molecular Weight": 305.447,
"QED": 0.8493918752510349
} | C16H23N3OS | ['[3*]OC', '[4*]C[8*]', '[5*]N1CCc2c([14*])nn([9*])c2C1', '[8*]C(C)C', '[4*]C[8*]', '[16*]c1ccsc1'] | [['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N1CCc2c([14*])nn([9*])c2C1', ['4', '5']], ['[8*]C(C)C', '[5*]N1CCc2c([14*])nn([9*])c2C1', ['8', '9']], ['[4*]C[8*]', '[5*]N1CCc2c([14*])nn([9*])c2C1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccsc1', ['8', '16']]] |
CCC1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/c1ccc(C)cc1C | {
"ESOL (logS)": -7.639488800000004,
"LogP": 4.837140000000004,
"Molecular Weight": 493.5630000000002,
"QED": 0.2868370301133285
} | C30H27N3O4 | ['CCC1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/c1ccc(C)cc1C'] | [] |
C=CCn1c(CC)nnc1SCC(=O)Nc1ccccc1F | {
"ESOL (logS)": -8.4351686,
"LogP": 2.8964000000000008,
"Molecular Weight": 320.39300000000003,
"QED": 0.6293369557970916
} | C15H17FN4OS | ['[8*]CC=C', '[9*]n1c([14*])nnc1[14*]', '[8*]CC', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1F'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccccc1F', ['5', '16']], ['[8*]CC=C', '[9*]n1c([14*])nnc1[14*]', ['8', '9']], ['[8*]CC', '[9*]n1c([14*])nnc1[14*]', ['8', '14']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']]] |
CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(N)=O | {
"ESOL (logS)": -31.423385799999988,
"LogP": -2.2746000000000173,
"Molecular Weight": 1228.449,
"QED": 0.012855544743265637
} | C57H81N17O12S | ['[11*]SC', '[1*]C(=O)[C@@H]([4*])CC[4*]', '[5*]N[5*]', '[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[14*]c1c[nH]cn1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCN=C(N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*]... | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCN=C(N)N', '[5*]N[5*]... |
O=C(c1c[nH]c2ccccc2c1=O)N1CCN(Cc2cccnc2)CC1 | {
"ESOL (logS)": -5.0752102,
"LogP": 1.8811,
"Molecular Weight": 348.406,
"QED": 0.7846445357862958
} | C20H20N4O2 | ['[1*]C([6*])=O', '[16*]c1c[nH]c2ccccc2c1=O', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c[nH]c2ccccc2c1=O', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
O=C1CCCCC1C1(O)C(O)=Nc2ccc(Br)cc21 | {
"ESOL (logS)": -4.148366800000001,
"LogP": 2.997600000000001,
"Molecular Weight": 324.17400000000004,
"QED": 0.8342019814276385
} | C14H14BrNO3 | ['O=C1CCCCC1C1(O)C(O)=Nc2ccc(Br)cc21'] | [] |
CN1N=C(C(=O)Nc2ccc(Cl)cn2)CCC1=O | {
"ESOL (logS)": -3.4509366000000004,
"LogP": 1.2816999999999998,
"Molecular Weight": 266.688,
"QED": 0.876200526836025
} | C11H11ClN4O2 | ['[1*]C(=O)C1=NN(C)C(=O)CC1', '[5*]N[5*]', '[14*]c1ccc(Cl)cn1'] | [['[1*]C(=O)C1=NN(C)C(=O)CC1', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc(Cl)cn1', ['5', '14']]] |
Fc1ccc(Cl)c2c1CCNC2c1nc[nH]n1 | {
"ESOL (logS)": -2.9709649999999996,
"LogP": 1.8322999999999998,
"Molecular Weight": 252.68000000000004,
"QED": 0.814261820406042
} | C11H10ClFN4 | ['Fc1ccc(Cl)c2c1CCNC2c1nc[nH]n1'] | [] |
CCCCCCCCCCCCCCC1=C(CCC(=O)O)C(=O)OC1=O | {
"ESOL (logS)": -16.975399600000003,
"LogP": 5.3224000000000045,
"Molecular Weight": 366.49800000000005,
"QED": 0.22698456863620606
} | C21H34O5 | ['CCCCCCCCCCCCCCC1=C(CCC(=O)O)C(=O)OC1=O'] | [] |
CS(=O)(=O)NCCC(=O)NC1CCCCNC1=O | {
"ESOL (logS)": -3.9852232000000014,
"LogP": -1.289399999999998,
"Molecular Weight": 277.346,
"QED": 0.5813422679073277
} | C10H19N3O4S | ['[12*]S(C)(=O)=O', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[15*]C1CCCCNC1=O'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[15*]C1CCCCNC1=O', ['5', '15']]] |
Cc1csc(N2CCN(Cc3nc(-c4ccsc4)no3)CC2)n1 | {
"ESOL (logS)": -6.243996400000002,
"LogP": 2.8852200000000012,
"Molecular Weight": 347.4690000000001,
"QED": 0.7232105920325594
} | C15H17N5OS2 | ['[14*]c1nc(C)cs1', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[16*]c1ccsc1'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1nc(C)cs1', ['5', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccsc1', ['14', '16']]] |
C[C@H]1CC[C@]2(C(=O)O)CC[C@@]3(C)C(=CC(=O)C4[C@@]5(C)CCC(=O)C(C)(C)C5CC[C@]43C)[C@@H]2[C@H]1C | {
"ESOL (logS)": -7.302124600000007,
"LogP": 6.476700000000007,
"Molecular Weight": 468.67800000000034,
"QED": 0.47817459638335685
} | C30H44O4 | ['[15*][C@]12CC[C@H](C)[C@H](C)[C@H]1C1=CC(=O)C3[C@@]4(C)CCC(=O)C(C)(C)C4CC[C@@]3(C)[C@@]1(C)CC2', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[15*][C@]12CC[C@H](C)[C@H](C)[C@H]1C1=CC(=O)C3[C@@]4(C)CCC(=O)C(C)(C)C4CC[C@@]3(C)[C@@]1(C)CC2', ['6', '15']]] |
O=C1c2ccc(O)c(O)c2C(=O)N1C1Cc2ccccc2C1 | {
"ESOL (logS)": -3.1873788000000003,
"LogP": 1.8612,
"Molecular Weight": 295.29400000000004,
"QED": 0.6216051558497883
} | C17H13NO4 | ['[10*]N1C(=O)c2ccc(O)c(O)c2C1=O', '[15*]C1Cc2ccccc2C1'] | [['[10*]N1C(=O)c2ccc(O)c(O)c2C1=O', '[15*]C1Cc2ccccc2C1', ['10', '15']]] |
C=C1C(=O)O[C@H](C[C@@H](C)[C@H]2CC[C@H]3/C(=C/C=C4/C[C@@H](O)[C@H](OCCCO)[C@H](O)C4=C)CCC[C@@]32C)[C@H]1CC | {
"ESOL (logS)": -12.358633000000005,
"LogP": 5.038900000000005,
"Molecular Weight": 528.7300000000004,
"QED": 0.22048387013340065
} | C32H48O6 | ['[13*][C@H]1OC(=O)C(=C)[C@@H]1[15*]', '[8*]C[C@H]([8*])C', '[7*]=C1CCC[C@]2(C)[C@@H]([15*])CC[C@@H]12', '[7*]=CC=[7*]', '[7*]=C1C[C@@H](O)[C@H]([15*])[C@H](O)C1=C', '[3*]O[3*]', '[4*]CCCO', '[8*]CC'] | [['[3*]O[3*]', '[4*]CCCO', ['3', '4']], ['[3*]O[3*]', '[7*]=C1C[C@@H](O)[C@H]([15*])[C@H](O)C1=C', ['3', '15']], ['[7*]=C1CCC[C@]2(C)[C@@H]([15*])CC[C@@H]12', '[7*]=CC=[7*]', ['7', '7']], ['[7*]=CC=[7*]', '[7*]=C1C[C@@H](O)[C@H]([15*])[C@H](O)C1=C', ['7', '7']], ['[8*]C[C@H]([8*])C', '[13*][C@H]1OC(=O)C(=C)[C@@H]1[15*]... |
c1ccc(Nc2nc(CN3CCOCC3)nc3ccccc23)cc1 | {
"ESOL (logS)": -6.409983200000001,
"LogP": 3.2056000000000022,
"Molecular Weight": 320.39599999999996,
"QED": 0.7998041237504919
} | C19H20N4O | ['[16*]c1ccccc1', '[5*]N[5*]', '[14*]c1nc([14*])c2ccccc2n1', '[4*]C[8*]', '[5*]N1CCOCC1'] | [['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c2ccccc2n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[4*]C[8*]', '[14*]c1nc([14*])c2ccccc2n1', ['8', '14']]] |
COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](OC(=O)CN)[C@@]21C)[C@@]1(C)CC[C@@H](OC(=O)CN)C[C@H]1C[C@H]3OC(=O)CN.Cl.Cl.Cl | {
"ESOL (logS)": -12.774218000000003,
"LogP": 3.331300000000001,
"Molecular Weight": 703.1450000000004,
"QED": 0.2242478727734428
} | C31H54Cl3N3O8 | ['[3*]OC', '[1*]C(=O)CC[C@H]([8*])C', '[15*][C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H]([15*])[C@@H]1[C@@H]2C[C@H]([15*])[C@]2(C)[C@@H]([15*])CC[C@@H]12', '[3*]O[3*]', '[1*]C(=O)CN', '[3*]O[3*]', '[1*]C(=O)CN', '[3*]O[3*]', '[1*]C(=O)CN', 'Cl', 'Cl', 'Cl'] | [['[1*]C(=O)CC[C@H]([8*])C', '[3*]OC', ['1', '3']], ['[1*]C(=O)CN', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CN', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CN', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H]([15*])[C@@H]1[C@@H]2C[C@H]([15*])[C@]2(C)[C@@H]([15*])CC[C@@H]12', ['3', '15']], ['[3*... |
CC(=O)N(C)[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C | {
"ESOL (logS)": -8.697987000000003,
"LogP": -0.4180999999999966,
"Molecular Weight": 373.4500000000001,
"QED": 0.41064209474182883
} | C17H31N3O6 | ['[1*]C(C)=O', '[5*]N([5*])C', '[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[4*][C@H](C(=O)O)C(C)C'] | [['[1*]C(C)=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CO', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[4*][C@H](C(=O)O)C(C)C', '[5*]N[5*]', ['4', '5... |
Cc1cc(-c2nc(C3CCOC3)no2)ccc1N1CCOCC1 | {
"ESOL (logS)": -5.122190200000001,
"LogP": 2.3855200000000005,
"Molecular Weight": 315.37300000000016,
"QED": 0.8665222681689869
} | C17H21N3O3 | ['[16*]c1ccc([16*])c(C)c1', '[14*]c1noc([14*])n1', '[15*]C1CCOC1', '[5*]N1CCOCC1'] | [['[5*]N1CCOCC1', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[14*]c1noc([14*])n1', '[15*]C1CCOC1', ['14', '15']], ['[14*]c1noc([14*])n1', '[16*]c1ccc([16*])c(C)c1', ['14', '16']]] |
CC(C)(O)C1NCCc2ccc(F)c(C(F)(F)F)c21 | {
"ESOL (logS)": -3.800404200000001,
"LogP": 2.802200000000001,
"Molecular Weight": 277.261,
"QED": 0.7736346392445035
} | C13H15F4NO | ['[16*]c1c(F)ccc2c1C(C(C)(C)O)NCC2', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[16*]c1c(F)ccc2c1C(C(C)(C)O)NCC2', ['8', '16']]] |
COc1cc2c(NCCCCCO[N+](=O)[O-])ncnc2c(OC)c1OC.O=C(O)/C=C\C(=O)O | {
"ESOL (logS)": -12.8866422,
"LogP": 2.1578999999999993,
"Molecular Weight": 482.44600000000025,
"QED": 0.1628241786009828
} | C20H26N4O10 | ['[3*]OC', '[14*]c1ncnc2c([16*])c([16*])c([16*])cc12', '[5*]N[5*]', '[4*]CCCCC[4*]', '[3*]O[N+](=O)[O-]', '[3*]OC', '[3*]OC', '[7*]=CC(=O)O', '[7*]=CC(=O)O'] | [['[3*]O[N+](=O)[O-]', '[4*]CCCCC[4*]', ['3', '4']], ['[3*]OC', '[14*]c1ncnc2c([16*])c([16*])c([16*])cc12', ['3', '16']], ['[3*]OC', '[14*]c1ncnc2c([16*])c([16*])c([16*])cc12', ['3', '16']], ['[3*]OC', '[14*]c1ncnc2c([16*])c([16*])c([16*])cc12', ['3', '16']], ['[4*]CCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[... |
Cc1cc(-c2nc3cnc(N4CCOCC4)cc3n2Cc2cccnc2)cn(C)c1=O | {
"ESOL (logS)": -6.3569586000000005,
"LogP": 2.38532,
"Molecular Weight": 416.4850000000001,
"QED": 0.5083867924304772
} | C23H24N6O2 | ['[16*]c1cc(C)c(=O)n(C)c1', '[9*]n1c([14*])nc2cnc([14*])cc21', '[5*]N1CCOCC1', '[8*]C[8*]', '[16*]c1cccnc1'] | [['[5*]N1CCOCC1', '[9*]n1c([14*])nc2cnc([14*])cc21', ['5', '14']], ['[8*]C[8*]', '[9*]n1c([14*])nc2cnc([14*])cc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1cccnc1', ['8', '16']], ['[9*]n1c([14*])nc2cnc([14*])cc21', '[16*]c1cc(C)c(=O)n(C)c1', ['14', '16']]] |
CC(C)N(C)C(=O)c1cn(-c2ccccc2)nc1-c1ccccc1 | {
"ESOL (logS)": -7.114740600000002,
"LogP": 4.019700000000003,
"Molecular Weight": 319.408,
"QED": 0.7282581306937636
} | C20H21N3O | ['[4*]C(C)C', '[5*]N([5*])C', '[1*]C([6*])=O', '[9*]n1cc([16*])c([14*])n1', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C(C)C', '[5*]N([5*])C', ['4', '5']], ['[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*]c1ccccc1', ['14', '16']]] |
CC[C@@H](C)NCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCNC2 | {
"ESOL (logS)": -9.760456000000001,
"LogP": 4.387200000000003,
"Molecular Weight": 414.6000000000002,
"QED": 0.5365032171024519
} | C21H26N4OS2 | ['[4*][C@H](C)CC', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[14*]c1sc2c(c1[16*])CCNC2', '[14*]c1nc2ccccc2s1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[4*][C@H](C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1sc2c(c1[16*])CCNC2', ['5', '14']], ['[14*]c1nc2ccccc2s1', '[14*]c1sc2c(c1[16*])CCNC2', ['14', '16']]] |
CCN(CC)c1ccc(CNC(=O)[C@@H]2CNC[C@H]2c2ccc(C(F)(F)F)cc2)cc1 | {
"ESOL (logS)": -9.918574200000002,
"LogP": 4.171000000000003,
"Molecular Weight": 419.49100000000004,
"QED": 0.7080945131770845
} | C23H28F3N3O | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*][C@@H]1CNC[C@H]1[15*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[15*][C@@H]1CNC[C@H]1[15*]', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccc([16... |
Cc1csc(=O)n1CC(=O)Nc1ccc2c(c1)OC1(CCCC1)O2 | {
"ESOL (logS)": -5.5717342000000025,
"LogP": 2.8984200000000016,
"Molecular Weight": 346.40800000000024,
"QED": 0.9276895673073999
} | C17H18N2O4S | ['[9*]n1c(C)csc1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccc2c(c1)OC1(CCCC1)O2'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OC1(CCCC1)O2', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1c(C)csc1=O', ['8', '9']]] |
O=C(NC1CCCCNC1=O)c1ccc(F)cc1 | {
"ESOL (logS)": -3.3789385999999992,
"LogP": 1.2241999999999993,
"Molecular Weight": 250.27300000000002,
"QED": 0.8289125249058865
} | C13H15FN2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCCNC1=O', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCCNC1=O', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']]] |
O=c1ccc2ccc(OCCCN3CCN(c4cccc5sccc45)CC3)cc2[nH]1 | {
"ESOL (logS)": -9.215567000000004,
"LogP": 4.333900000000003,
"Molecular Weight": 419.5500000000001,
"QED": 0.47266997426127105
} | C24H25N3O2S | ['[16*]c1ccc2ccc(=O)[nH]c2c1', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1cccc2sccc12'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2ccc(=O)[nH]c2c1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc2sccc12', ['5', '16']]] |
CCC(CC)C(=O)Nc1ccc2c(C)c(C)c(=O)[nH]c2c1 | {
"ESOL (logS)": -6.5288982,
"LogP": 3.5196400000000017,
"Molecular Weight": 286.375,
"QED": 0.9029686316441252
} | C17H22N2O2 | ['[1*]C(=O)C(CC)CC', '[5*]N[5*]', '[16*]c1ccc2c(C)c(C)c(=O)[nH]c2c1'] | [['[1*]C(=O)C(CC)CC', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(C)c(C)c(=O)[nH]c2c1', ['5', '16']]] |
CC(Oc1ccccc1)C(=O)Nc1ccc(Cl)cn1 | {
"ESOL (logS)": -6.230512600000001,
"LogP": 3.141000000000001,
"Molecular Weight": 276.72299999999996,
"QED": 0.9332452055319176
} | C14H13ClN2O2 | ['[1*]C(=O)C([4*])C', '[3*]O[3*]', '[16*]c1ccccc1', '[5*]N[5*]', '[14*]c1ccc(Cl)cn1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ccc(Cl)cn1', ['5', '14']]] |
[NH3+]C1c2ccccc2-c2ccccc21 | {
"ESOL (logS)": -2.1628542,
"LogP": 1.9982999999999995,
"Molecular Weight": 182.24599999999998,
"QED": 0.6450897752848634
} | C13H12N+ | ['[NH3+]C1c2ccccc2-c2ccccc21'] | [] |
Cc1noc(C23COCC2CN(c2ncc(F)cn2)C3)n1 | {
"ESOL (logS)": -3.1122308000000007,
"LogP": 0.7115199999999999,
"Molecular Weight": 291.28600000000006,
"QED": 0.8060814159836307
} | C13H14FN5O2 | ['[14*]c1nc(C)no1', '[5*]N1CC2COCC2([15*])C1', '[14*]c1ncc(F)cn1'] | [['[5*]N1CC2COCC2([15*])C1', '[14*]c1ncc(F)cn1', ['5', '14']], ['[14*]c1nc(C)no1', '[5*]N1CC2COCC2([15*])C1', ['14', '15']]] |
O=C(CSc1ccc(Br)cc1)NCC1CCCO1 | {
"ESOL (logS)": -7.110463400000002,
"LogP": 2.836400000000001,
"Molecular Weight": 330.2470000000002,
"QED": 0.8439928291222523
} | C13H16BrNO2S | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[16*]c1ccc(Br)cc1', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[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*]', '[13*]C1CCCO1', ['8', '13']], ['[11*]S[11*]', '[16*]c1ccc(Br)cc1', ['11', '16']]] |
O=C(Nc1cc(C(=O)N2CCCC2)ccc1N1CCCC1)c1ccccc1F | {
"ESOL (logS)": -7.366942200000002,
"LogP": 3.914200000000003,
"Molecular Weight": 381.45100000000014,
"QED": 0.8735509430627502
} | C22H24FN3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N1CCCC1', '[5*]N1CCCC1', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N1CCCC1', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1F', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16'... |
Cc1ccc(C(=O)NC(Cn2cncn2)c2ccccc2)cc1F | {
"ESOL (logS)": -7.046085400000002,
"LogP": 2.8969200000000015,
"Molecular Weight": 324.35900000000004,
"QED": 0.784876427874349
} | C18H17FN4O | ['[16*]c1ccc(C)c(F)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])C[8*]', '[9*]n1cncn1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c(F)c1', ['6', '16']], ['[4*]C([8*])C[8*]', '[9*]n1cncn1', ['8', '9']], ['[4*]C([8*])C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCOC(=O)c1c(C)n2c3ccccc3c(=O)n2c2ccccc12 | {
"ESOL (logS)": -4.986185200000001,
"LogP": 3.190520000000002,
"Molecular Weight": 320.34800000000007,
"QED": 0.5330348443217575
} | C19H16N2O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1c(C)n2c3ccccc3c(=O)n2c2ccccc12'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1c(C)n2c3ccccc3c(=O)n2c2ccccc12', ['6', '16']]] |
NCC1CCC(CNc2nc(NCCc3ccc(F)cc3)ncc2[N+](=O)[O-])CC1 | {
"ESOL (logS)": -10.449303800000001,
"LogP": 3.355500000000002,
"Molecular Weight": 402.47400000000016,
"QED": 0.43452656452230515
} | C20H27FN6O2 | ['[8*]CN', '[15*]C1CCC([15*])CC1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1ncc([N+](=O)[O-])c([14*])n1', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc(F)cc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc([N+](=O)[O-])c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncc([N+](=O)[O-])c([14*])n1', ['5', '14']], ['[8*]CN', '[15*]C1CCC([15*])CC1', ['8', '15']], ['[4*]C[8*]', '[15*]C1CCC([15*])CC1', ['8', '15']], ['[4*... |
O=C(Nc1ccc2c(c1)OCO2)c1cccc(Br)c1 | {
"ESOL (logS)": -5.2018434000000005,
"LogP": 3.4301000000000013,
"Molecular Weight": 320.14199999999994,
"QED": 0.9220884708558882
} | C14H10BrNO3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2', '[16*]c1cccc(Br)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(Br)c1', ['6', '16']]] |
CCC(C)C(NC(N)=O)C(=O)NCC1(c2ccc(F)cc2F)CC1 | {
"ESOL (logS)": -8.177421200000001,
"LogP": 2.1956000000000007,
"Molecular Weight": 339.3860000000001,
"QED": 0.711379976772541
} | C17H23F2N3O2 | ['[1*]C(=O)C([4*])C(C)CC', '[5*]N[5*]', '[1*]C(N)=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1([15*])CC1', '[16*]c1ccc(F)cc1F'] | [['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C(C)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C(C)CC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[15*]C1([15*])CC1', ['8', '15']], ['[15*]C1([15*])CC1', '[16*]c1ccc(F)cc1F', ['15', '16']]] |
CCN(CC(C)C#N)C(=O)Cc1cccc(Br)c1 | {
"ESOL (logS)": -7.214944800000001,
"LogP": 2.9997800000000012,
"Molecular Weight": 309.207,
"QED": 0.8390272970874927
} | C14H17BrN2O | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC(C)C#N', '[1*]C(=O)C[8*]', '[16*]c1cccc(Br)c1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(C)C#N', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1cccc(Br)c1', ['8', '16']]] |
CNS(=O)(=O)c1ccc(C(C)NCCc2csc(C)n2)cc1 | {
"ESOL (logS)": -8.0821528,
"LogP": 2.2529199999999996,
"Molecular Weight": 339.48600000000005,
"QED": 0.8115574241909991
} | C15H21N3O2S2 | ['[5*]NC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[4*]C([8*])C', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1csc(C)n1'] | [['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]NC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[4*]CC[8*]', '[14*]c1csc(C)n1', ['8', '14']], ['[4*]C([8*])C', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['8', '16']]] |
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