smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cc1ccc(CC(COC(=O)C(C)(C)C)NC(=S)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc1C | {
"ESOL (logS)": -11.725521400000002,
"LogP": 3.978740000000003,
"Molecular Weight": 523.6960000000001,
"QED": 0.3379809582046704
} | C25H34FN3O4S2 | ['[16*]c1ccc(C)c(C)c1', '[4*]CC([4*])C[8*]', '[3*]O[3*]', '[1*]C(=O)C(C)(C)C', '[5*]NC(=S)N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])c(F)c1', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[1*]C(=O)C(C)(C)C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC([4*])C[8*]', ['3', '4']], ['[4*]CC([4*])C[8*]', '[5*]NC(=S)N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]NC(=S)N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[4*]CC([4*])C[8*]',... |
CC(O)(CNC(=O)c1ccc(F)c(F)c1)C1CC1 | {
"ESOL (logS)": -5.2876648,
"LogP": 1.8556000000000001,
"Molecular Weight": 255.26399999999995,
"QED": 0.8623358141874711
} | C13H15F2NO2 | ['[4*]CC([8*])(C)O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)c(F)c1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])(C)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c(F)c1', ['6', '16']], ['[4*]CC([8*])(C)O', '[15*]C1CC1', ['8', '15']]] |
O=C(/N=C(/[N-]C[C@H]1CCCO1)Nc1cccc(F)c1)c1ccc(F)cc1 | {
"ESOL (logS)": -7.423135600000002,
"LogP": 4.125800000000003,
"Molecular Weight": 358.36800000000005,
"QED": 0.6602571669203682
} | C19H18F2N3O2- | ['[5*][N-]/C(=N/C([6*])=O)N[5*]', '[4*]C[8*]', '[13*][C@H]1CCCO1', '[16*]c1cccc(F)c1', '[16*]c1ccc(F)cc1'] | [['[4*]C[8*]', '[5*][N-]/C(=N/C([6*])=O)N[5*]', ['4', '5']], ['[5*][N-]/C(=N/C([6*])=O)N[5*]', '[16*]c1cccc(F)c1', ['5', '16']], ['[5*][N-]/C(=N/C([6*])=O)N[5*]', '[16*]c1ccc(F)cc1', ['6', '16']], ['[4*]C[8*]', '[13*][C@H]1CCCO1', ['8', '13']]] |
O=C(NCc1nnc2n1CCCCC2)Nc1ccc(F)c(Cl)c1 | {
"ESOL (logS)": -5.723054200000001,
"LogP": 3.1187000000000014,
"Molecular Weight": 337.78600000000006,
"QED": 0.903510386448542
} | C15H17ClFN5O | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nnc2n1CCCCC2', '[5*]N[5*]', '[16*]c1ccc(F)c(Cl)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c(Cl)c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1nnc2n1CCCCC2', ['8', '14']]] |
CC(C)(O/N=C(/C(=O)N[C@H]1CN(S(=O)(=O)O)C1=O)c1csc(N)n1)C(=O)[O-].[K+] | {
"ESOL (logS)": -3.233147600000002,
"LogP": -5.891699999999998,
"Molecular Weight": 459.5030000000002,
"QED": 0.11569082578328382
} | C12H14KN5O8S2 | ['[4*]C(C)(C)C(=O)[O-]', '[1*]C(=O)/C(=N/O[3*])c1csc(N)n1', '[5*]N[5*]', '[15*][C@H]1CN(S(=O)(=O)O)C1=O', '[K+]'] | [['[1*]C(=O)/C(=N/O[3*])c1csc(N)n1', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)/C(=N/O[3*])c1csc(N)n1', '[4*]C(C)(C)C(=O)[O-]', ['3', '4']], ['[5*]N[5*]', '[15*][C@H]1CN(S(=O)(=O)O)C1=O', ['5', '15']]] |
CC(=O)c1c(C)n(CC(=O)Nc2cccc(C)c2)c2ccccc12 | {
"ESOL (logS)": -7.105077600000001,
"LogP": 4.099440000000003,
"Molecular Weight": 320.39200000000005,
"QED": 0.7358412387364175
} | C20H20N2O2 | ['[6*]C(C)=O', '[9*]n1c(C)c([16*])c2ccccc21', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1cccc(C)c1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']], ['[6*]C(C)=O', '[9*]n1c(C)c([16*])c2ccccc21', ['6', '16']], ['[1*]C(=O)C[8*]', '[9*]n1c(C)c([16*])c2ccccc21', ['8', '9']]] |
COc1ccc(C(=O)CSc2nncn2C)cc1OC | {
"ESOL (logS)": -6.775356599999999,
"LogP": 1.8073,
"Molecular Weight": 293.34800000000007,
"QED": 0.597538045247869
} | C13H15N3O3S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]CC([6*])=O', '[11*]S[11*]', '[14*]c1nncn1C', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[11*]S[11*]', '[14*]c1nncn1C', ['11', '14']]] |
CCC(CC(=O)N1CCC(NC(C)=O)CC1)c1ccc(C)cc1 | {
"ESOL (logS)": -7.197625600000002,
"LogP": 3.0058200000000017,
"Molecular Weight": 316.44500000000005,
"QED": 0.9075984607550382
} | C19H28N2O2 | ['[1*]C(=O)CC([8*])CC', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[1*]C(C)=O', '[16*]c1ccc(C)cc1'] | [['[1*]C(=O)CC([8*])CC', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C(=O)CC([8*])CC', '[16*]c1ccc(C)cc1', ['8', '16']]] |
C#CCOC(=O)C[C@@H]1C(C(=O)OC)=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C1=C/C | {
"ESOL (logS)": -5.730398400000002,
"LogP": -1.6548999999999976,
"Molecular Weight": 442.41700000000014,
"QED": 0.2029506257911137
} | C20H26O11 | ['[4*]CC#C', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[1*]C(=O)C1=CO[C@@H]([13*])C(=[7*])[C@@H]1[15*]', '[3*]OC', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[8*]CO', '[7*]=CC'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C1=CO[C@@H]([13*])C(=[7*])[C@@H]1[15*]', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[4*]CC#C', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C1=CO[C@@H]([13*])C(=[7*])[C@@H]1[15*]', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['3', '13']], ... |
CCCCCC(=O)N(C)CC(=O)NCC1C2CCC(O2)C1C/C=C/CCCC(=O)O | {
"ESOL (logS)": -14.399652200000002,
"LogP": 3.1361000000000008,
"Molecular Weight": 422.5660000000002,
"QED": 0.3311588565482925
} | C23H38N2O5 | ['[1*]C(=O)CCCCC', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1C2CCC(O2)C1[15*]', '[7*]=CC[8*]', '[7*]=CCCCC(=O)O'] | [['[1*]C(=O)CCCCC', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[7*]=CC[8*]', '[7*]=CCCCC(=O)O', ['7', '7']], ['[4*]C[8*]', '[15*]C1C2CCC(O2)C1[15*]', ['8', '15']], ['[7*]=CC[8*]', '[15*]C1C2CCC(O2)C1... |
CC(=O)c1ccc(OC(=O)c2ccccc2)cc1 | {
"ESOL (logS)": -5.3098916,
"LogP": 3.1084000000000014,
"Molecular Weight": 240.258,
"QED": 0.47007407308404275
} | C15H12O3 | ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
Cc1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)o1 | {
"ESOL (logS)": -5.8168154,
"LogP": 1.2079199999999997,
"Molecular Weight": 308.35900000000004,
"QED": 0.8661527052347507
} | C14H16N2O4S | ['[14*]c1ccc(C)o1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc(S(N)(=O)=O)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc(C)o1', ['6', '14']], ['[4*]CC[8*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['8', '16']]] |
CC(=O)Nc1ccc(CC(=O)N(C)CCOc2ccc(C)cc2)cc1 | {
"ESOL (logS)": -8.7776142,
"LogP": 3.0333200000000016,
"Molecular Weight": 340.423,
"QED": 0.8427186196699438
} | C20H24N2O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C[8*]', '[5*]N([5*])C', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc(C)cc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['... |
COc1ccc(NC(=O)N2CCN(c3ccccc3OC)CC2)cc1 | {
"ESOL (logS)": -6.513225200000002,
"LogP": 3.057900000000002,
"Molecular Weight": 341.4110000000001,
"QED": 0.9285801333991787
} | C19H23N3O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', ['5', '16']]] |
COc1ccc(-c2nnc(SCc3cc(C)on3)n2N)c(OC)c1 | {
"ESOL (logS)": -7.2007166,
"LogP": 2.2648199999999994,
"Molecular Weight": 347.4000000000001,
"QED": 0.5351048338603352
} | C15H17N5O3S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[14*]c1nnc([14*])n1N', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1cc(C)on1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1cc(C)on1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1N', ['11', '14']], ['[14*]c1nnc([14*])n1N', '[16*]c1ccc([16*])c([16*])c1', ['14',... |
O=C(NCCCO)c1cnn2c(-c3ccccc3)ccnc12 | {
"ESOL (logS)": -5.865601,
"LogP": 1.5084999999999997,
"Molecular Weight": 296.33000000000004,
"QED": 0.6994424533366057
} | C16H16N4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCCO', '[14*]c1ccnc2c([16*])cnn12', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCO', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccnc2c([16*])cnn12', ['6', '16']], ['[14*]c1ccnc2c([16*])cnn12', '[16*]c1ccccc1', ['14', '16']]] |
C=C(C(=O)C(C)C)c1c2c3c(ccc2c(C)c2[n+]1CCc1cc4c(cc1-2)OCO4)OCO3.[Cl-] | {
"ESOL (logS)": -5.474652200000001,
"LogP": 1.3585199999999993,
"Molecular Weight": 465.93300000000033,
"QED": 0.43166112364656556
} | C26H24ClNO5 | ['C=C(C(=O)C(C)C)c1c2c3c(ccc2c(C)c2[n+]1CCc1cc4c(cc1-2)OCO4)OCO3', '[Cl-]'] | [] |
CCN(CC)S(=O)(=O)N1CCN(C(=O)Cn2cncn2)CC1 | {
"ESOL (logS)": -5.308173800000001,
"LogP": -0.991099999999997,
"Molecular Weight": 330.41400000000004,
"QED": 0.6676865060736432
} | C12H22N6O3S | ['[4*]CC', '[5*]N1CCN(S(=O)(=O)N([5*])[5*])CC1', '[4*]CC', '[1*]C(=O)C[8*]', '[9*]n1cncn1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCN(S(=O)(=O)N([5*])[5*])CC1', ['1', '5']], ['[4*]CC', '[5*]N1CCN(S(=O)(=O)N([5*])[5*])CC1', ['4', '5']], ['[4*]CC', '[5*]N1CCN(S(=O)(=O)N([5*])[5*])CC1', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1cncn1', ['8', '9']]] |
CC(=O)N1CCC(C(=O)N2C[C@@H](C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](c3ccccc3)C2)CC1 | {
"ESOL (logS)": -10.225631600000003,
"LogP": 5.183300000000005,
"Molecular Weight": 583.5729999999999,
"QED": 0.4560741149993735
} | C29H31F6N3O3 | ['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N1C[C@@H]([15*])[C@H]([15*])C1', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cc([16*])cc([16*])c1', '[8*]C(F)(F)F', '[8*]C(F)(F)F', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1C[C@@H]([15*])[C@H]([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[1*]C([6*])=O', '[5*]N1C[C@@H]([15*])[C@H]([15*])C1'... |
CC(C)(C)C(=O)NCC(=O)Nc1ccc(F)c(Cl)c1 | {
"ESOL (logS)": -5.1990878,
"LogP": 2.5799000000000003,
"Molecular Weight": 286.73400000000004,
"QED": 0.8971262909979075
} | C13H16ClFN2O2 | ['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(F)c(Cl)c1'] | [['[1*]C(=O)C(C)(C)C', '[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(F)c(Cl)c1', ['5', '16']]] |
NC(=O)N1CCC(CC(=O)N2CCC([C@@H]3c4ccc(Cl)c(Br)c4CCc4cc(Br)cnc43)CC2)CC1 | {
"ESOL (logS)": -9.479995400000002,
"LogP": 5.909900000000006,
"Molecular Weight": 638.8319999999999,
"QED": 0.45430057299885523
} | C27H31Br2ClN4O2 | ['[1*]C(N)=O', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C[8*]', '[5*]N1CCC([C@@H]2c3ccc(Cl)c(Br)c3CCc3cc(Br)cnc32)CC1'] | [['[1*]C(N)=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCC([C@@H]2c3ccc(Cl)c(Br)c3CCc3cc(Br)cnc32)CC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
Cc1cccc(N2CC(C(=O)Nc3[nH]nc(C)c3C)CC2=O)c1C | {
"ESOL (logS)": -5.413717400000001,
"LogP": 2.6349800000000005,
"Molecular Weight": 326.40000000000015,
"QED": 0.9099469580872075
} | C18H22N4O2 | ['[16*]c1cccc(C)c1C', '[10*]N1CC([15*])CC1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1[nH]nc(C)c1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1[nH]nc(C)c1C', ['5', '14']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[10*]N1CC([15*])CC1=O', '[16*]c1cccc(C)c1C', ['10', '16']]] |
COc1cc(Sc2c(-c3ccc(C)cc3)[nH]c3ccccc23)cc(OC)c1OC | {
"ESOL (logS)": -10.446019400000004,
"LogP": 6.320320000000006,
"Molecular Weight": 405.5190000000002,
"QED": 0.4075520206540723
} | C24H23NO3S | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[11*]S[11*]', '[14*]c1[nH]c2ccccc2c1[16*]', '[16*]c1ccc(C)cc1', '[3*]OC', '[3*]OC'] | [['[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']], ['[11*]S[11*]', '[16*]c1cc([16*])c([16*])c([16*])c1', ['11', '16']], ['[11*]S[11*]', '[14*]c1[nH]c2ccccc2c1[16*]', ['11', '16']], ... |
CC(=O)NC[C@H]1CN(c2ccc(Br)cc2)C(=O)O1 | {
"ESOL (logS)": -4.941088199999999,
"LogP": 1.9103999999999997,
"Molecular Weight": 313.15100000000007,
"QED": 0.9272172866220306
} | C12H13BrN2O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]C[8*]', '[10*]N1C[C@H]([13*])OC1=O', '[16*]c1ccc(Br)cc1'] | [['[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']], ['[10*]N1C[C@H]([13*])OC1=O', '[16*]c1ccc(Br)cc1', ['10', '16']]] |
CCc1c(C)noc1-c1cnc(NC2CC2)nc1-c1cnc(C)cn1 | {
"ESOL (logS)": -7.203222000000002,
"LogP": 3.3421400000000014,
"Molecular Weight": 336.39900000000006,
"QED": 0.7638748786609051
} | C18H20N6O | ['[8*]CC', '[14*]c1onc(C)c1[16*]', '[14*]c1ncc([16*])c([14*])n1', '[5*]N[5*]', '[15*]C1CC1', '[14*]c1cnc(C)cn1'] | [['[5*]N[5*]', '[14*]c1ncc([16*])c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[8*]CC', '[14*]c1onc(C)c1[16*]', ['8', '16']], ['[14*]c1ncc([16*])c([14*])n1', '[14*]c1cnc(C)cn1', ['14', '14']], ['[14*]c1onc(C)c1[16*]', '[14*]c1ncc([16*])c([14*])n1', ['14', '16']]] |
C[C@@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 | {
"ESOL (logS)": -7.636363200000002,
"LogP": 2.1135,
"Molecular Weight": 390.46100000000024,
"QED": 0.8166445256854765
} | C19H22N2O5S | ['[1*]C(=O)[C@H]([4*])C', '[3*]O[3*]', '[16*]c1ccccc1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCOCC1'] | [['[1*]C(=O)[C@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)[C@H]([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[5*]N1CCOCC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']]] |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)... | {
"ESOL (logS)": -94.01081519999981,
"LogP": -16.94806000000015,
"Molecular Weight": 3640.0149999999867,
"QED": 0.009561341158991746
} | C161H240N44O51S | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C... | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '... |
NC1=NONC1N1N=NC(C(=O)N/N=C/c2ccncc2)C1CN1CCCCC1 | {
"ESOL (logS)": -5.5683124000000035,
"LogP": -0.42929999999999713,
"Molecular Weight": 400.4470000000003,
"QED": 0.433831630079807
} | C17H24N10O2 | ['[13*]C1N=NN(C2NON=C2N)C1[13*]', '[6*]C(=O)N/N=C/c1ccncc1', '[4*]C[8*]', '[5*]N1CCCCC1'] | [['[4*]C[8*]', '[5*]N1CCCCC1', ['4', '5']], ['[6*]C(=O)N/N=C/c1ccncc1', '[13*]C1N=NN(C2NON=C2N)C1[13*]', ['6', '13']], ['[4*]C[8*]', '[13*]C1N=NN(C2NON=C2N)C1[13*]', ['8', '13']]] |
COCC(NC(=O)c1ccc(-c2ccc(Cl)cc2)s1)C(N)=O | {
"ESOL (logS)": -7.4327772,
"LogP": 2.2986,
"Molecular Weight": 338.8160000000001,
"QED": 0.847541877373058
} | C15H15ClN2O3S | ['[3*]OC', '[4*]CC([4*])C(N)=O', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([14*])s1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC([4*])C(N)=O', ['3', '4']], ['[4*]CC([4*])C(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])s1', ['6', '14']], ['[14*]c1ccc([14*])s1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
C=CC(=O)Nc1ccc(-n2c(=O)cnc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)cc1 | {
"ESOL (logS)": -9.172604800000002,
"LogP": 2.8042000000000007,
"Molecular Weight": 512.5740000000004,
"QED": 0.36053336252286416
} | C27H28N8O3 | ['[1*]C(=O)C=C', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[9*]n1c(=O)cnc2cnc([14*])nc21', '[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', '[5*]N1CCN(C)CC1', '[3*]OC'] | [['[1*]C(=O)C=C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[9*]n1c(=O)cnc2cnc([14*])nc21', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N1CCN(C)CC1', '[16*]c1ccc([16*])c([16*])c1... |
COC(=O)c1cccc(NC(=O)c2cccc(-n3cccn3)n2)c1 | {
"ESOL (logS)": -5.7893148,
"LogP": 2.3061999999999996,
"Molecular Weight": 322.324,
"QED": 0.7449355020080989
} | C17H14N4O3 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccc([14*])n1', '[9*]n1cccn1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cccc([14*])n1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[9*]n1cccn1', '[14*]c1cccc([14*])n1', ['9', '14']]] |
CCOc1cc(NCc2ccccc2F)nc(C)n1 | {
"ESOL (logS)": -6.679059600000001,
"LogP": 2.934920000000001,
"Molecular Weight": 261.3,
"QED": 0.8985606278386461
} | C14H16FN3O | ['[4*]CC', '[3*]O[3*]', '[14*]c1cc([14*])nc(C)n1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1F'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc([14*])nc(C)n1', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])nc(C)n1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
NC(=O)c1csc(C(=O)NC2CC2c2ccc(Cl)cc2)c1 | {
"ESOL (logS)": -6.214335200000001,
"LogP": 2.7863000000000016,
"Molecular Weight": 320.80100000000004,
"QED": 0.9088615192408888
} | C15H13ClN2O2S | ['[6*]C(N)=O', '[14*]c1cc([16*])cs1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1[15*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CC1[15*]', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cc([16*])cs1', ['6', '14']], ['[6*]C(N)=O', '[14*]c1cc([16*])cs1', ['6', '16']], ['[15*]C1CC1[15*]', '[16*]c1ccc(Cl)cc1', ['15', '16']]] |
COc1ccc(C2(C)CCCc3nc(SCc4c(F)cc(C(=O)NCCOCCOCCOCCO)cc4F)n(-c4ccc(F)cc4)c32)cc1OC | {
"ESOL (logS)": -21.508218000000006,
"LogP": 6.013300000000007,
"Molecular Weight": 743.8450000000004,
"QED": 0.08810349851236375
} | C38H44F3N3O7S | ['[3*]OC', '[9*]n1c([14*])nc2c1C(C)(c1ccc([16*])c([16*])c1)CCC2', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1cc(F)c([16*])c(F)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CCO', '[16*]c1ccc(F)cc1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCO', ['3', '4']], ['[3*]OC', '[9*]n1c([14*])nc2c1C... |
O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc2c1-c1ccccc1C2=O | {
"ESOL (logS)": -11.330693800000004,
"LogP": 5.537000000000004,
"Molecular Weight": 508.4490000000003,
"QED": 0.3334951352846158
} | C28H27Cl2N3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCCC[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1cccc(Cl)c1Cl', '[16*]c1cccc2c1-c1ccccc1C2=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc(Cl)c1Cl', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc2c1-c1ccccc1C2=O', ['6', '16']]] |
CCN(CC(C)C)C(=O)c1cnn(C(C)C)c1C | {
"ESOL (logS)": -6.721546400000001,
"LogP": 2.8905200000000013,
"Molecular Weight": 251.374,
"QED": 0.8067337305816515
} | C14H25N3O | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC(C)C', '[1*]C([6*])=O', '[9*]n1ncc([16*])c1C', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1C', ['6', '16']], ['[8*]C(C)C', '[9*]n1ncc([16*])c1C', ['8', '9']]] |
CC(=O)NC(c1cc(Cl)c2cccnc2c1O)C1CC1 | {
"ESOL (logS)": -5.5366800000000005,
"LogP": 3.181000000000001,
"Molecular Weight": 290.75000000000006,
"QED": 0.9124306416749471
} | C15H15ClN2O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]C([8*])[8*]', '[16*]c1cc(Cl)c2cccnc2c1O', '[15*]C1CC1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])[8*]', '[15*]C1CC1', ['8', '15']], ['[4*]C([8*])[8*]', '[16*]c1cc(Cl)c2cccnc2c1O', ['8', '16']]] |
CC1CCC(NC(=O)COc2ccc(F)cc2)CC1 | {
"ESOL (logS)": -6.073655600000001,
"LogP": 2.8994000000000018,
"Molecular Weight": 265.32800000000003,
"QED": 0.9087025156994952
} | C15H20FNO2 | ['[15*]C1CCC(C)CC1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(F)cc1'] | [['[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(F)cc1', ['3', '16']], ['[5*]N[5*]', '[15*]C1CCC(C)CC1', ['5', '15']]] |
CC(C)NC(=O)c1csc(-c2ccc3c(c2)OCCO3)n1 | {
"ESOL (logS)": -5.264385200000001,
"LogP": 2.719500000000001,
"Molecular Weight": 304.3710000000001,
"QED": 0.9468977833391036
} | C15H16N2O3S | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1csc([14*])n1', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccc2c(c1)OCCO2', ['14', '16']]] |
CNc1nc(C(=O)N2CCC(OCc3ccccc3F)CC2)cs1 | {
"ESOL (logS)": -7.292011200000003,
"LogP": 3.1453000000000024,
"Molecular Weight": 349.4310000000001,
"QED": 0.9009437516774245
} | C17H20FN3O2S | ['[5*]NC', '[14*]c1csc([14*])n1', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[5*]NC', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
CCc1ccc(C(=O)NC(C(=O)OC)C(C)C)cc1 | {
"ESOL (logS)": -6.2798214,
"LogP": 2.1764,
"Molecular Weight": 263.337,
"QED": 0.8283416394805874
} | C15H21NO3 | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C([4*])C(C)C', '[3*]OC'] | [['[1*]C(=O)C([4*])C(C)C', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CN1CCN(c2cc(F)ccc2CNC(=O)c2nc(C3CCOC3)n(C)c(=O)c2O)C1=O | {
"ESOL (logS)": -6.2941372000000015,
"LogP": 0.9306999999999992,
"Molecular Weight": 445.4510000000003,
"QED": 0.7073417878745033
} | C21H24FN5O5 | ['[10*]N1CCN(C)C1=O', '[16*]c1ccc(F)cc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nc([14*])n(C)c(=O)c1O', '[15*]C1CCOC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc([14*])n(C)c(=O)c1O', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1[16*]', ['8', '16']], ['[10*]N1CCN(C)C1=O', '[16*]c1ccc(F)cc1[16*]', ['10', '16']], ['[14*]c1nc([14*])n(C)c(=O)c1O', '[15*]C1CCOC1', ['14', ... |
Cc1ccccc1-c1nc(CNCc2ccccn2)co1 | {
"ESOL (logS)": -7.042863200000001,
"LogP": 3.3348200000000014,
"Molecular Weight": 279.343,
"QED": 0.7779672467189149
} | C17H17N3O | ['[16*]c1ccccc1C', '[14*]c1coc([14*])n1', '[4*]C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1coc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']], ['[14*]c1coc([14*])n1', '[16*]c1ccccc1C', ['14', '16']]] |
COC(=O)C(NC(=O)CCC1CCCCC1)C(C)C | {
"ESOL (logS)": -7.3624279999999995,
"LogP": 2.6607000000000003,
"Molecular Weight": 269.38499999999993,
"QED": 0.7541894798454544
} | C15H27NO3 | ['[3*]OC', '[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[15*]C1CCCCC1'] | [['[1*]C(=O)C([4*])C(C)C', '[3*]OC', ['1', '3']], ['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[15*]C1CCCCC1', ['8', '15']]] |
CN(C)CCCOc1ccc(-c2ccc3ncc4c(c3c2)n(C2COC2)c(=O)n4C)c(F)n1 | {
"ESOL (logS)": -9.175705400000002,
"LogP": 2.991100000000001,
"Molecular Weight": 451.50200000000024,
"QED": 0.3177484064943616
} | C24H26FN5O3 | ['[5*]N(C)C', '[4*]CCC[4*]', '[3*]O[3*]', '[14*]c1ccc([16*])c(F)n1', '[9*]n1c(=O)n(C)c2cnc3ccc([16*])cc3c21', '[15*]C1COC1'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc([16*])c(F)n1', ['3', '14']], ['[4*]CCC[4*]', '[5*]N(C)C', ['4', '5']], ['[9*]n1c(=O)n(C)c2cnc3ccc([16*])cc3c21', '[15*]C1COC1', ['9', '15']], ['[14*]c1ccc([16*])c(F)n1', '[9*]n1c(=O)n(C)c2cnc3ccc([16*])cc3c21', ['16', '16']]] |
Cc1ccc(NC(=O)C2CC(=O)N(C(C)(C)C)C2)c(C)c1 | {
"ESOL (logS)": -4.730056400000001,
"LogP": 2.8889400000000016,
"Molecular Weight": 288.391,
"QED": 0.9093926664363525
} | C17H24N2O2 | ['[16*]c1ccc(C)cc1C', '[5*]N[5*]', '[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', '[8*]C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1C', ['5', '16']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[8*]C(C)(C)C', '[10*]N1CC([15*])CC1=O', ['8', '10']]] |
CC(=O)Nc1nc(C[NH+]2CCN(c3cccc(Cl)c3)CC2)cs1 | {
"ESOL (logS)": -5.631474600000001,
"LogP": 1.6600000000000001,
"Molecular Weight": 351.8830000000001,
"QED": 0.88046484567255
} | C16H20ClN4OS+ | ['[1*]C(C)=O', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[4*]C[8*]', '[5*]N1CC[NH+]([5*])CC1', '[16*]c1cccc(Cl)c1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CC[NH+]([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N1CC[NH+]([5*])CC1', '[16*]c1cccc(Cl)c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']]] |
CCOc1cccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12 | {
"ESOL (logS)": -7.446171800000001,
"LogP": 2.7339,
"Molecular Weight": 405.4540000000001,
"QED": 0.5226972863069843
} | C23H23N3O4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1c[nH]c2c([16*])cccc12', '[1*]C(=O)C([6*])=O', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(=O)C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1c[nH]c2c([16*])cccc12', ['3', '16']], ['[1*]C(=O)C([6*])=O', '[16*]c1c[nH]c2c([16*])cccc12', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '... |
O=C(Cn1ncc2ccccc2c1=O)NCC1CCCCC1 | {
"ESOL (logS)": -5.6447088,
"LogP": 2.0929999999999995,
"Molecular Weight": 299.3740000000001,
"QED": 0.9399630806201531
} | C17H21N3O2 | ['[1*]C(=O)C[8*]', '[9*]n1ncc2ccccc2c1=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1ncc2ccccc2c1=O', ['8', '9']], ['[4*]C[8*]', '[15*]C1CCCCC1', ['8', '15']]] |
CC1(C)NC(N)=NC(=N)N1OCCSCCON1C(=N)N=C(N)NC1(C)C | {
"ESOL (logS)": -6.852714800000002,
"LogP": -0.6356599999999966,
"Molecular Weight": 400.5130000000001,
"QED": 0.2896889343472605
} | C14H28N10O2S | ['[3*]ON1C(=N)N=C(N)NC1(C)C', '[4*]CC[4*]', '[11*]S[11*]', '[4*]CC[4*]', '[3*]ON1C(=N)N=C(N)NC1(C)C'] | [['[3*]ON1C(=N)N=C(N)NC1(C)C', '[4*]CC[4*]', ['3', '4']], ['[3*]ON1C(=N)N=C(N)NC1(C)C', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]CC[4*]', '[11*]S[11*]', ['4', '11']]] |
O=C(COc1ccc(F)cc1)N1c2ccccc2CCc2ccccc21 | {
"ESOL (logS)": -7.022651800000003,
"LogP": 4.668000000000003,
"Molecular Weight": 347.3890000000001,
"QED": 0.6890934841713408
} | C22H18FNO2 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(F)cc1', '[5*]N1c2ccccc2CCc2ccccc21'] | [['[1*]C(=O)C[4*]', '[5*]N1c2ccccc2CCc2ccccc21', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1', ['3', '16']]] |
Cc1cc(/C=C/C#N)cc(F)c1Nc1cccc(Nc2ccc(C#N)cc2)n1 | {
"ESOL (logS)": -8.785910000000003,
"LogP": 5.424780000000004,
"Molecular Weight": 369.4030000000001,
"QED": 0.5862886873874845
} | C22H16FN5 | ['[7*]=Cc1cc(C)c([16*])c(F)c1', '[7*]=CC#N', '[5*]N[5*]', '[14*]c1cccc([14*])n1', '[5*]N[5*]', '[16*]c1ccc(C#N)cc1'] | [['[5*]N[5*]', '[14*]c1cccc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cccc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[7*]=Cc1cc(C)c([16*])c(F)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(C#N)cc1', ['5', '16']], ['[7*]=Cc1cc(C)c([16*])c(F)c1', '[7*]=CC#N', ['7', '7']]] |
CCNC(=O)CN(C)C(=O)COc1ccc(CC)cc1 | {
"ESOL (logS)": -7.2518313999999995,
"LogP": 1.2223,
"Molecular Weight": 278.352,
"QED": 0.8156570094533534
} | C15H22N2O3 | ['[4*]CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[8*]CC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16... |
O=C(NCc1ccccc1)c1ccc(Cl)cc1F | {
"ESOL (logS)": -5.710666800000002,
"LogP": 3.4091000000000022,
"Molecular Weight": 263.699,
"QED": 0.9033875733713174
} | C14H11ClFNO | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[16*]c1ccc(Cl)cc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1F', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
N#Cc1cc(N)c(O)cc1C#N | {
"ESOL (logS)": -0.8829063999999998,
"LogP": 0.71776,
"Molecular Weight": 159.148,
"QED": 0.4303603003106474
} | C8H5N3O | ['N#Cc1cc(N)c(O)cc1C#N'] | [] |
CC(C)Cc1cc(-c2nn3c(C(F)(F)F)nnc3s2)[nH]n1 | {
"ESOL (logS)": -5.3188504000000005,
"LogP": 2.7932000000000006,
"Molecular Weight": 316.31199999999995,
"QED": 0.8062932151729375
} | C11H11F3N6S | ['[8*]CC(C)C', '[14*]c1cc([14*])[nH]n1', '[14*]c1nn2c([14*])nnc2s1', '[8*]C(F)(F)F'] | [['[8*]CC(C)C', '[14*]c1cc([14*])[nH]n1', ['8', '14']], ['[8*]C(F)(F)F', '[14*]c1nn2c([14*])nnc2s1', ['8', '14']], ['[14*]c1cc([14*])[nH]n1', '[14*]c1nn2c([14*])nnc2s1', ['14', '14']]] |
Cc1ccc(C)c(CNC(=O)c2cnc3sc(N4CCCC4)nn3c2=O)c1 | {
"ESOL (logS)": -6.097322600000002,
"LogP": 2.2980400000000003,
"Molecular Weight": 383.47700000000026,
"QED": 0.7478021414799422
} | C19H21N5O2S | ['[16*]c1cc(C)ccc1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nn2c(=O)c([16*])cnc2s1', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC1', '[14*]c1nn2c(=O)c([16*])cnc2s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1nn2c(=O)c([16*])cnc2s1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cc(C)ccc1C', ['8', '16']]] |
CCNC(=O)c1ccc(CNC(=O)c2cnn(-c3ccccc3)n2)cc1 | {
"ESOL (logS)": -7.2108528,
"LogP": 1.9470000000000003,
"Molecular Weight": 349.394,
"QED": 0.7117635672466759
} | C19H19N5O2 | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1ncc([14*])n1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1ncc([14*])n1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', ... |
COc1ccc(C(=O)N2CCC3(CCCN(c4cccc(-c5ccccc5)c4)C3)CC2)cc1 | {
"ESOL (logS)": -9.041189400000004,
"LogP": 5.885000000000006,
"Molecular Weight": 440.58700000000016,
"QED": 0.50747437094718
} | C29H32N2O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N1CCC2(CCCN([5*])C2)CC1', '[16*]c1cccc([16*])c1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCC2(CCCN([5*])C2)CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCC2(CCCN([5*])C2)CC1', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[16*]c1cccc([16*])c1', '[16*]c1ccccc1', ['16', '16']]] |
Cc1cc(C)n(CCC(=O)N(C)C2CCc3ccccc32)n1 | {
"ESOL (logS)": -6.358534600000001,
"LogP": 3.035940000000002,
"Molecular Weight": 297.40200000000004,
"QED": 0.869726245889059
} | C18H23N3O | ['[9*]n1nc(C)cc1C', '[1*]C(=O)CC[8*]', '[5*]N(C)C1CCc2ccccc21'] | [['[1*]C(=O)CC[8*]', '[5*]N(C)C1CCc2ccccc21', ['1', '5']], ['[1*]C(=O)CC[8*]', '[9*]n1nc(C)cc1C', ['8', '9']]] |
CCCNC(=O)N1[C@H](C#N)[C@H](c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)[C@H]1CO | {
"ESOL (logS)": -8.0619186,
"LogP": 2.528980000000001,
"Molecular Weight": 427.5260000000001,
"QED": 0.7360090142840968
} | C22H25N3O4S | ['[4*]CCC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1[C@H]([13*])[C@@H]([15*])[C@H]1C#N', '[16*]c1ccc([16*])cc1', '[16*]c1ccc(S(C)(=O)=O)cc1', '[8*]CO'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1[C@H]([13*])[C@@H]([15*])[C@H]1C#N', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[8*]CO', '[5*]N1[C@H]([13*])[C@@H]([15*])[C@H]1C#N', ['8', '13']], ['[5*]N1[C@H]([13*])[C@@H]([15*])[C@H]1C#N', '[16*]c1ccc([16*])cc1', ['15', '16']], ['[16*]c1... |
O=C(N/N=C/c1ccc(Oc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)cc1)c1ccncc1 | {
"ESOL (logS)": -8.5637314,
"LogP": 2.092,
"Molecular Weight": 465.4470000000001,
"QED": 0.24751373392647663
} | C21H15N5O6S | ['[6*]C(=O)N/N=C/c1ccc([16*])cc1', '[3*]O[3*]', '[14*]c1no[n+]([O-])c1S(=O)(=O)c1ccccc1', '[16*]c1ccncc1'] | [['[3*]O[3*]', '[14*]c1no[n+]([O-])c1S(=O)(=O)c1ccccc1', ['3', '14']], ['[3*]O[3*]', '[6*]C(=O)N/N=C/c1ccc([16*])cc1', ['3', '16']], ['[6*]C(=O)N/N=C/c1ccc([16*])cc1', '[16*]c1ccncc1', ['6', '16']]] |
O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cnns1 | {
"ESOL (logS)": -5.0790788,
"LogP": 3.462600000000001,
"Molecular Weight": 307.68399999999997,
"QED": 0.9240833830250453
} | C10H5ClF3N3OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', '[8*]C(F)(F)F', '[14*]c1cnns1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cnns1', ['6', '14']], ['[8*]C(F)(F)F', '[16*]c1ccc(Cl)c([16*])c1', ['8', '16']]] |
CC1(C)C(=O)NCCN1C(=O)CCCSc1ccc(Cl)cc1 | {
"ESOL (logS)": -7.247490200000001,
"LogP": 2.949300000000001,
"Molecular Weight": 340.876,
"QED": 0.661953986631477
} | C16H21ClN2O2S | ['[5*]N1CCNC(=O)C1(C)C', '[1*]C(=O)CCC[4*]', '[11*]S[11*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)CCC[4*]', '[5*]N1CCNC(=O)C1(C)C', ['1', '5']], ['[1*]C(=O)CCC[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[16*]c1ccc(Cl)cc1', ['11', '16']]] |
NNC(=O)CCC(=O)Nc1ccccc1 | {
"ESOL (logS)": -3.9378206,
"LogP": 0.39519999999999916,
"Molecular Weight": 207.23300000000003,
"QED": 0.3792362086372599
} | C10H13N3O2 | ['[1*]C(=O)CCC(=O)NN', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CCC(=O)NN', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']]] |
O=C(c1ncn2c(=O)n(-c3ccccc3)nnc12)N1CCOCC1 | {
"ESOL (logS)": -2.6561472000000013,
"LogP": -0.2524000000000002,
"Molecular Weight": 326.3160000000002,
"QED": 0.6442794537292825
} | C15H14N6O3 | ['[1*]C([6*])=O', '[9*]n1nnc2c([14*])ncn2c1=O', '[16*]c1ccccc1', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1nnc2c([14*])ncn2c1=O', ['6', '14']], ['[9*]n1nnc2c([14*])ncn2c1=O', '[16*]c1ccccc1', ['9', '16']]] |
COc1ccc(NC(=O)N2CCC(Cc3cnn(C)c3)C2)cc1C | {
"ESOL (logS)": -6.2913598,
"LogP": 2.8336200000000007,
"Molecular Weight": 328.41600000000005,
"QED": 0.9386989001554709
} | C18H24N4O2 | ['[3*]OC', '[16*]c1ccc([16*])c(C)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])C1', '[8*]C[8*]', '[16*]c1cnn(C)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])C1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[8*]C[8*]', '[5*]N1CCC([15*])C1', ['8', '15']], ['[8*]C[8*]', '[16*]c1cnn(C)c1', ['8', '16']]] |
O=S(=O)(CC1CC1)NCc1ccc2c(c1)C(C1(c3ccccn3)CCC1)NCC2 | {
"ESOL (logS)": -9.204151200000002,
"LogP": 3.2197000000000013,
"Molecular Weight": 411.57100000000025,
"QED": 0.7339000964617856
} | C23H29N3O2S | ['[8*]CS([12*])(=O)=O', '[15*]C1CC1', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1(C2NCCc3ccc([16*])cc32)CCC1', '[14*]c1ccccn1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[8*]CS([12*])(=O)=O', '[15*]C1CC1', ['8', '15']], ['[4*]C[8*]', '[15*]C1(C2NCCc3ccc([16*])cc32)CCC1', ['8', '16']], ['[14*]c1ccccn1', '[15*]C1(C2NCCc3ccc([16*])cc32)CCC1', ['14', '15']]] |
Cc1cc(OCC#N)nc(Nc2cccc(F)c2)n1 | {
"ESOL (logS)": -5.6243502,
"LogP": 2.5701,
"Molecular Weight": 258.25600000000003,
"QED": 0.9121134532529451
} | C13H11FN4O | ['[14*]c1cc(C)nc([14*])n1', '[3*]O[3*]', '[4*]CC#N', '[5*]N[5*]', '[16*]c1cccc(F)c1'] | [['[3*]O[3*]', '[4*]CC#N', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc(C)nc([14*])n1', ['3', '14']], ['[5*]N[5*]', '[14*]c1cc(C)nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc(F)c1', ['5', '16']]] |
Cc1ncncc1C(=O)N1CCOC(C(=O)NC2CCCC2)C1 | {
"ESOL (logS)": -4.069374000000001,
"LogP": 0.6848199999999995,
"Molecular Weight": 318.3770000000002,
"QED": 0.8859781808927739
} | C16H22N4O3 | ['[16*]c1cncnc1C', '[1*]C([6*])=O', '[5*]N1CCOC([13*])C1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCOC([13*])C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[5*]N1CCOC([13*])C1', ['6', '13']], ['[1*]C([6*])=O', '[16*]c1cncnc1C', ['6', '16']]] |
Cc1nonc1C1CCCN1Cc1nnc(-c2ccc(C)n2C)o1 | {
"ESOL (logS)": -5.8275164,
"LogP": 2.41204,
"Molecular Weight": 328.3760000000001,
"QED": 0.7265929180302406
} | C16H20N6O2 | ['[14*]c1nonc1C', '[5*]N1CCCC1[13*]', '[4*]C[8*]', '[14*]c1nnc([14*])o1', '[14*]c1ccc(C)n1C'] | [['[4*]C[8*]', '[5*]N1CCCC1[13*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[5*]N1CCCC1[13*]', '[14*]c1nonc1C', ['13', '14']], ['[14*]c1nnc([14*])o1', '[14*]c1ccc(C)n1C', ['14', '14']]] |
Cc1ccc(NC(=O)C(C)NC(=O)c2cccs2)cc1C | {
"ESOL (logS)": -6.311696000000001,
"LogP": 3.1219400000000013,
"Molecular Weight": 302.39900000000006,
"QED": 0.9113776951898942
} | C16H18N2O2S | ['[16*]c1ccc(C)c(C)c1', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccs1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']]] |
CC(CO)(NC(=O)Nc1cccc(CN2CCCCC2=O)c1)C1CC1 | {
"ESOL (logS)": -7.589154600000001,
"LogP": 2.481600000000001,
"Molecular Weight": 345.44300000000015,
"QED": 0.7407284774978923
} | C19H27N3O3 | ['[4*]C([8*])(C)CO', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[8*]C[8*]', '[10*]N1CCCCC1=O', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])(C)CO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]C[8*]', '[10*]N1CCCCC1=O', ['8', '10']], ['[4*]C([8*])(C)CO', '[15*]C1CC1', ['8', '15']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1'... |
CNC(=O)c1ccc(NC(=O)CNc2cc(OC)ccc2OC)cc1 | {
"ESOL (logS)": -7.952794599999999,
"LogP": 2.1139999999999994,
"Molecular Weight": 343.38300000000004,
"QED": 0.7165187224418909
} | C18H21N3O4 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cc... |
CC(NC(=O)c1cc(-c2cccnc2)[nH]n1)c1ccccn1 | {
"ESOL (logS)": -5.707997000000001,
"LogP": 2.3577000000000004,
"Molecular Weight": 293.33000000000004,
"QED": 0.7731470418589516
} | C16H15N5O | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', '[16*]c1cccnc1', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[4*]C([8*])C', '[14*]c1ccccn1', ['8', '14']], ['[14*]c1cc([14*])[nH]n1', '[16*]c1cccnc1', ['14', '16']]] |
CC(C)CSCCC[NH+](C)[C@@H]1CCSC1 | {
"ESOL (logS)": -7.4876992,
"LogP": 1.7859,
"Molecular Weight": 248.48099999999997,
"QED": 0.68513572501204
} | C12H26NS2+ | ['[4*]CC(C)C', '[11*]S[11*]', '[4*]CCC[4*]', '[5*][NH+]([5*])C', '[15*][C@@H]1CCSC1'] | [['[4*]CCC[4*]', '[5*][NH+]([5*])C', ['4', '5']], ['[4*]CC(C)C', '[11*]S[11*]', ['4', '11']], ['[4*]CCC[4*]', '[11*]S[11*]', ['4', '11']], ['[5*][NH+]([5*])C', '[15*][C@@H]1CCSC1', ['5', '15']]] |
CC1(C)CC(=O)C(C2NCCc3ccccc32)=C(O)C1 | {
"ESOL (logS)": -3.8694300000000004,
"LogP": 3.074600000000001,
"Molecular Weight": 271.36,
"QED": 0.8249721036433019
} | C17H21NO2 | ['CC1(C)CC(=O)C(C2NCCc3ccccc32)=C(O)C1'] | [] |
CN(Cc1nnc(-c2cccs2)o1)Cc1nc2c(s1)CCCC2 | {
"ESOL (logS)": -7.598384200000002,
"LogP": 3.7654000000000023,
"Molecular Weight": 346.48100000000017,
"QED": 0.7038207868830715
} | C16H18N4OS2 | ['[5*]N([5*])C', '[4*]C[8*]', '[14*]c1nnc([14*])o1', '[14*]c1cccs1', '[4*]C[8*]', '[14*]c1nc2c(s1)CCCC2'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[4*]C[8*]', '[14*]c1nc2c(s1)CCCC2', ['8', '14']], ['[14*]c1nnc([14*])o1', '[14*]c1cccs1', ['14', '14']]] |
COc1ccccc1Cc1c(-c2ccc(C)cc2)nc2c(C)cc(Br)cn12 | {
"ESOL (logS)": -8.981720800000003,
"LogP": 5.980040000000005,
"Molecular Weight": 421.3380000000001,
"QED": 0.4053428349362949
} | C23H21BrN2O | ['[3*]OC', '[16*]c1ccccc1[16*]', '[8*]C[8*]', '[14*]c1nc2c(C)cc(Br)cn2c1[14*]', '[16*]c1ccc(C)cc1'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[8*]C[8*]', '[14*]c1nc2c(C)cc(Br)cn2c1[14*]', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[14*]c1nc2c(C)cc(Br)cn2c1[14*]', '[16*]c1ccc(C)cc1', ['14', '16']]] |
COc1ccc(N2CC(NC(N)=O)CC2=O)cc1OC | {
"ESOL (logS)": -4.4363972,
"LogP": 0.47740000000000016,
"Molecular Weight": 279.296,
"QED": 0.8377321339712287
} | C13H17N3O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[10*]N1CC([15*])CC1=O', '[5*]N[5*]', '[1*]C(N)=O', '[3*]OC'] | [['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[10*]N1CC([15*])CC1=O', ['5', '15']], ['[10*]N1CC([15*])CC1=O', '[16*]c1ccc([16*])c([16*])c1', ['10', '16']]] |
COc1ccc(C(=O)Nc2cc(C)ccn2)c(N)c1 | {
"ESOL (logS)": -4.6660822,
"LogP": 2.2331200000000004,
"Molecular Weight": 257.293,
"QED": 0.8265091763830577
} | C14H15N3O2 | ['[3*]OC', '[16*]c1ccc([16*])c(N)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cc(C)ccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(N)c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc(C)ccn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(N)c1', ['6', '16']]] |
COc1ccc(-c2ncc3c(n2)-c2ccc(Cl)cc2SC3)cc1 | {
"ESOL (logS)": -6.368506000000002,
"LogP": 5.078300000000003,
"Molecular Weight": 340.8350000000001,
"QED": 0.651399088562193
} | C18H13ClN2OS | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1ncc2c(n1)-c1ccc(Cl)cc1SC2'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[14*]c1ncc2c(n1)-c1ccc(Cl)cc1SC2', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CCn1c(C)cc(C(=O)Nc2ccc(OC)c(F)c2)c1C | {
"ESOL (logS)": -6.5567448000000015,
"LogP": 3.524840000000002,
"Molecular Weight": 290.338,
"QED": 0.9358252082494359
} | C16H19FN2O2 | ['[8*]CC', '[9*]n1c(C)cc([16*])c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1c(C)cc([16*])c1C', ['6', '16']], ['[8*]CC', '[9*]n1c(C)cc([16*])c1C', ['8', '9']]] |
CCOc1cc(C#Cc2ccc(CC(C)NC(C)=O)cc2)ccn1 | {
"ESOL (logS)": -7.131665600000002,
"LogP": 2.9472000000000014,
"Molecular Weight": 322.408,
"QED": 0.8612083098339877
} | C20H22N2O2 | ['[4*]CC', '[3*]O[3*]', '[14*]c1cc(C#Cc2ccc([16*])cc2)ccn1', '[4*]C(C)C[8*]', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc(C#Cc2ccc([16*])cc2)ccn1', ['3', '14']], ['[4*]C(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C[8*]', '[14*]c1cc(C#Cc2ccc([16*])cc2)ccn1', ['8', '16']]] |
CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(SCC(=O)O)c(F)c3)c(F)c2)ccn1 | {
"ESOL (logS)": -10.857938400000002,
"LogP": 4.332400000000002,
"Molecular Weight": 488.4720000000002,
"QED": 0.3473491182587756
} | C22H18F2N4O5S | ['[5*]NC', '[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', '[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', '[11*]S[11*]', '[4*]CC(=O)O'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1cc([16*])ccn1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[4*]CC(=O)O', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1... |
COCCc1cc(N)n(-c2cccc(Br)c2)n1 | {
"ESOL (logS)": -5.821958600000001,
"LogP": 2.405900000000001,
"Molecular Weight": 296.16800000000006,
"QED": 0.9423157876286016
} | C12H14BrN3O | ['[3*]OC', '[4*]CC[8*]', '[9*]n1nc([14*])cc1N', '[16*]c1cccc(Br)c1'] | [['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[4*]CC[8*]', '[9*]n1nc([14*])cc1N', ['8', '14']], ['[9*]n1nc([14*])cc1N', '[16*]c1cccc(Br)c1', ['9', '16']]] |
CCN(CC)CCCOC(=O)CCCn1c2ccccc2c2nc3ccccc3nc21 | {
"ESOL (logS)": -12.458544200000004,
"LogP": 4.793000000000005,
"Molecular Weight": 418.5410000000001,
"QED": 0.2736304610315258
} | C25H30N4O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CCC[4*]', '[3*]O[3*]', '[1*]C(=O)CCC[8*]', '[9*]n1c2ccccc2c2nc3ccccc3nc21'] | [['[1*]C(=O)CCC[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[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']], ['[1*]C(=O)CCC[8*]', '[9*]n1c2ccccc2c2nc3ccccc3nc21', ['8', '9']]] |
Cc1cc(C)cc(NCC(=O)N(C)Cc2ccc(C)o2)c1 | {
"ESOL (logS)": -7.115001800000002,
"LogP": 3.275360000000002,
"Molecular Weight": 286.375,
"QED": 0.9171841299396016
} | C17H22N2O2 | ['[16*]c1cc(C)cc(C)c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1ccc(C)o1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(C)cc(C)c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1ccc(C)o1', ['8', '14']]] |
OCCNc1nc(Nc2cc(-c3ccccc3)ccc2O)nc(N2CCCC2)n1 | {
"ESOL (logS)": -8.546356600000001,
"LogP": 2.9922000000000004,
"Molecular Weight": 392.46300000000025,
"QED": 0.4548313809155156
} | C21H24N6O2 | ['[4*]CCO', '[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', '[5*]N[5*]', '[16*]c1ccc(O)c([16*])c1', '[16*]c1ccccc1', '[5*]N1CCCC1'] | [['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N1CCCC1', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(O)c([16*])c1', ['5', '16']], ['[16*]c1ccc(O)c([16*])c1', '[16*]c1ccccc1', ['... |
CC(C)c1nc2nc(N)nc(N)c2nc1C(C)C | {
"ESOL (logS)": -3.4727015999999997,
"LogP": 1.831,
"Molecular Weight": 246.31799999999998,
"QED": 0.8373507433886892
} | C12H18N6 | ['[8*]C(C)C', '[14*]c1nc2nc(N)nc(N)c2nc1[14*]', '[8*]C(C)C'] | [['[8*]C(C)C', '[14*]c1nc2nc(N)nc(N)c2nc1[14*]', ['8', '14']], ['[8*]C(C)C', '[14*]c1nc2nc(N)nc(N)c2nc1[14*]', ['8', '14']]] |
CC1(O)CCC2CC1OO[C@]2(C)CS(=O)(=O)c1ccc(F)cc1 | {
"ESOL (logS)": -5.2102528,
"LogP": 2.2396000000000003,
"Molecular Weight": 344.404,
"QED": 0.6724141804344486
} | C16H21FO5S | ['[13*][C@@]1(C)OOC2CC1CCC2(C)O', '[8*]CS(=O)(=O)c1ccc(F)cc1'] | [['[8*]CS(=O)(=O)c1ccc(F)cc1', '[13*][C@@]1(C)OOC2CC1CCC2(C)O', ['8', '13']]] |
CC(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C=O)CCCNC(=N)N.O=S(=O)(O)O | {
"ESOL (logS)": -12.061004300000006,
"LogP": -0.6377299999999924,
"Molecular Weight": 524.6410000000002,
"QED": 0.04695617909996562
} | C20H40N6O8S | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)C([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)C([4*])CC(C)C', '[5*]N[5*]', '[4*]CCCC([4*])C=O', '[5*]NC(=N)N', 'O=S(=O)(O)O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC([4*])C=O', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC([4*])C=... |
O=C(NCc1csc(C2CC2)n1)NCC1CCCO1 | {
"ESOL (logS)": -6.1477432,
"LogP": 1.9987,
"Molecular Weight": 281.38100000000003,
"QED": 0.8674062218787755
} | C13H19N3O2S | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1csc([14*])n1', '[15*]C1CC1', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[15*]C1CC1', ['14', '15']]] |
CCC1C=CCN1C(=O)c1cc(CN2CCOCC2)on1 | {
"ESOL (logS)": -5.0937382,
"LogP": 1.2973999999999999,
"Molecular Weight": 291.351,
"QED": 0.782580325765934
} | C15H21N3O3 | ['[8*]CC', '[5*]N1CC=CC1[13*]', '[1*]C([6*])=O', '[14*]c1cc([14*])on1', '[4*]C[8*]', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N1CC=CC1[13*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[8*]CC', '[5*]N1CC=CC1[13*]', ['8', '13']], ['[4*]C[8*]', '[14*]c1cc([14*])on1', ['8', '14']]] |
Cc1nc(C)n(C2CCCN(C(=O)c3cc(F)cc4[nH]cnc34)C2)n1 | {
"ESOL (logS)": -4.5509568,
"LogP": 2.38764,
"Molecular Weight": 342.37800000000004,
"QED": 0.7753765568177364
} | C17H19FN6O | ['[9*]n1nc(C)nc1C', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[16*]c1cc(F)cc2[nH]cnc12'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cc(F)cc2[nH]cnc12', ['6', '16']], ['[9*]n1nc(C)nc1C', '[5*]N1CCCC([15*])C1', ['9', '15']]] |
CCCCc1nnc(NC(=O)c2cccnc2SC(F)F)s1 | {
"ESOL (logS)": -9.114255400000001,
"LogP": 3.8427000000000024,
"Molecular Weight": 344.412,
"QED": 0.7729955738725893
} | C13H14F2N4OS2 | ['[8*]CCCC', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ncccc1[16*]', '[11*]SC(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']], ['[8*]CCCC', '[14*]c1nnc([14*])s1', ['8', '14']], ['[11*]SC(F)F', '[14*]c1ncccc1[16*]', ['11', '14']]] |
OCC[NH2+]Cc1cccc(-c2ccccc2)c1O | {
"ESOL (logS)": -5.4271338,
"LogP": 1.1149000000000002,
"Molecular Weight": 244.314,
"QED": 0.6901996431706161
} | C15H18NO2+ | ['[4*]CCO', '[5*][NH2+][5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1O', '[16*]c1ccccc1'] | [['[4*]CCO', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1O', ['8', '16']], ['[16*]c1cccc([16*])c1O', '[16*]c1ccccc1', ['16', '16']]] |
C#Cc1cccc(NC(=O)N(Cc2ccccc2)CC2CCCO2)c1 | {
"ESOL (logS)": -7.860427800000004,
"LogP": 3.881000000000003,
"Molecular Weight": 334.41900000000015,
"QED": 0.8432232080302089
} | C21H22N2O2 | ['[16*]c1cccc(C#C)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(C#C)c1', ['5', '16']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '1... |
Cc1c(Br)cccc1C[NH+]1CCC(c2cnn(C)c2)CC1 | {
"ESOL (logS)": -5.5733528,
"LogP": 2.45352,
"Molecular Weight": 349.2960000000001,
"QED": 0.9036627184165424
} | C17H23BrN3+ | ['[16*]c1cccc(Br)c1C', '[4*]C[8*]', '[5*][NH+]1CCC([15*])CC1', '[16*]c1cnn(C)c1'] | [['[4*]C[8*]', '[5*][NH+]1CCC([15*])CC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc(Br)c1C', ['8', '16']], ['[5*][NH+]1CCC([15*])CC1', '[16*]c1cnn(C)c1', ['15', '16']]] |
CCCN1C(=O)CCc2cc(NC(=O)CC)ccc21 | {
"ESOL (logS)": -5.9323984,
"LogP": 2.7243000000000013,
"Molecular Weight": 260.337,
"QED": 0.9045399147502088
} | C15H20N2O2 | ['[16*]c1ccc2c(c1)CCC(=O)N2CCC', '[5*]N[5*]', '[1*]C(=O)CC'] | [['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)CCC(=O)N2CCC', ['5', '16']]] |
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