smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
COc1ccc(Cl)cc1S(=O)(=O)n1c(C)nc2ccccc21 | {
"ESOL (logS)": -5.861703600000001,
"LogP": 3.2437200000000024,
"Molecular Weight": 336.80000000000007,
"QED": 0.736297171299765
} | C15H13ClN2O3S | ['[3*]OC', '[16*]c1ccc(Cl)cc1S(=O)(=O)n1c(C)nc2ccccc21'] | [['[3*]OC', '[16*]c1ccc(Cl)cc1S(=O)(=O)n1c(C)nc2ccccc21', ['3', '16']]] |
O=C(c1ccccn1)N1C[C@@H]2CC[C@H](C1)N(C(=O)CCc1ccsc1)C2 | {
"ESOL (logS)": -6.615345000000001,
"LogP": 2.8389000000000015,
"Molecular Weight": 369.4900000000001,
"QED": 0.8327153178801789
} | C20H23N3O2S | ['[1*]C([6*])=O', '[14*]c1ccccn1', '[5*]N1C[C@@H]2CC[C@H](C1)N([5*])C2', '[1*]C(=O)CC[8*]', '[16*]c1ccsc1'] | [['[1*]C([6*])=O', '[5*]N1C[C@@H]2CC[C@H](C1)N([5*])C2', ['1', '5']], ['[1*]C(=O)CC[8*]', '[5*]N1C[C@@H]2CC[C@H](C1)N([5*])C2', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ccccn1', ['6', '14']], ['[1*]C(=O)CC[8*]', '[16*]c1ccsc1', ['8', '16']]] |
CCN(C(=O)CCc1ccc(O)c(N)c1)c1ccccc1 | {
"ESOL (logS)": -6.8378888,
"LogP": 2.9601000000000006,
"Molecular Weight": 284.359,
"QED": 0.6549953227075926
} | C17H20N2O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(=O)CC[8*]', '[16*]c1ccc(O)c(N)c1', '[16*]c1ccccc1'] | [['[1*]C(=O)CC[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1ccc(O)c(N)c1', ['8', '16']]] |
CO[C@@H]1CCC[C@@H](OC(=O)CCn2ccccc2=O)C1 | {
"ESOL (logS)": -6.037579200000001,
"LogP": 1.7391999999999999,
"Molecular Weight": 279.33600000000007,
"QED": 0.7703509185306325
} | C15H21NO4 | ['[3*]OC', '[15*][C@@H]1CCC[C@@H]([15*])C1', '[3*]O[3*]', '[1*]C(=O)CC[8*]', '[9*]n1ccccc1=O'] | [['[1*]C(=O)CC[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[15*][C@@H]1CCC[C@@H]([15*])C1', ['3', '15']], ['[3*]O[3*]', '[15*][C@@H]1CCC[C@@H]([15*])C1', ['3', '15']], ['[1*]C(=O)CC[8*]', '[9*]n1ccccc1=O', ['8', '9']]] |
Cc1nn(-c2ccccc2)c(C)c1NC(=O)NC(C1CC1)C1CC1 | {
"ESOL (logS)": -7.614974800000002,
"LogP": 3.799240000000002,
"Molecular Weight": 324.42800000000017,
"QED": 0.8786573734954193
} | C19H24N4O | ['[9*]n1nc(C)c([16*])c1C', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C([8*])[8*]', '[15*]C1CC1', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1nc(C)c([16*])c1C', ['5', '16']], ['[4*]C([8*])[8*]', '[15*]C1CC1', ['8', '15']], ['[4*]C([8*])[8*]', '[15*]C1CC1', ['8', '15']], ['[9*]n1nc(C)c([16*])c1C', '[16*]c1... |
COC(=O)c1ccc(NC(=O)CSc2ccc3nncn3n2)cc1 | {
"ESOL (logS)": -6.1091526,
"LogP": 1.6416999999999997,
"Molecular Weight": 343.368,
"QED": 0.5552445730098049
} | C15H13N5O3S | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1ccc2nncn2n1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[11*]S[11*]', '[14*]c1ccc2nncn2n1', ['11', '14']]] |
CCc1ccc(-n2nc3ccc(NC(=O)COc4ccc(OC)cc4)cc3n2)cc1 | {
"ESOL (logS)": -9.578884800000003,
"LogP": 4.009000000000003,
"Molecular Weight": 402.4540000000001,
"QED": 0.505355677274902
} | C23H22N4O3 | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[9*]n1nc2ccc([16*])cc2n1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[9*]n1nc2ccc([16*])cc2n1', ['5', '16']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1nc2ccc([16*])cc... |
CC(=O)c1ccc(S(=O)(=O)NCCc2cccs2)cc1 | {
"ESOL (logS)": -7.425525400000001,
"LogP": 2.471700000000001,
"Molecular Weight": 309.412,
"QED": 0.833817737831915
} | C14H15NO3S2 | ['[6*]C(C)=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1cccs1'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[6*]C(C)=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['6', '16']], ['[4*]CC[8*]', '[14*]c1cccs1', ['8', '14']]] |
N#CCCn1cnc2c(cnn2-c2ccccc2)c1=O | {
"ESOL (logS)": -4.251115599999999,
"LogP": 1.4958799999999997,
"Molecular Weight": 265.276,
"QED": 0.718629688490117
} | C14H11N5O | ['[8*]CCC#N', '[9*]n1cnc2c(cnn2[9*])c1=O', '[16*]c1ccccc1'] | [['[8*]CCC#N', '[9*]n1cnc2c(cnn2[9*])c1=O', ['8', '9']], ['[9*]n1cnc2c(cnn2[9*])c1=O', '[16*]c1ccccc1', ['9', '16']]] |
Cc1cc(NC(=O)CN2CCOC(c3ccsc3)C2)no1 | {
"ESOL (logS)": -5.539332600000001,
"LogP": 2.05652,
"Molecular Weight": 307.37500000000006,
"QED": 0.9361764388823562
} | C14H17N3O3S | ['[14*]c1cc(C)on1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCOC([13*])C1', '[16*]c1ccsc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCOC([13*])C1', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']], ['[5*]N1CCOC([13*])C1', '[16*]c1ccsc1', ['13', '16']]] |
Cc1nn(C)cc1S(=O)(=O)N1CCC(O)(c2ccccc2)C1 | {
"ESOL (logS)": -4.293445999999999,
"LogP": 1.0107199999999996,
"Molecular Weight": 321.402,
"QED": 0.9153503921653812
} | C15H19N3O3S | ['[12*]S(=O)(=O)c1cn(C)nc1C', '[5*]N1CCC([15*])(O)C1', '[16*]c1ccccc1'] | [['[5*]N1CCC([15*])(O)C1', '[12*]S(=O)(=O)c1cn(C)nc1C', ['5', '12']], ['[5*]N1CCC([15*])(O)C1', '[16*]c1ccccc1', ['15', '16']]] |
CS(=O)(=O)N1CC(C(=O)Nc2ccccc2C(F)(F)F)C1 | {
"ESOL (logS)": -4.761548599999999,
"LogP": 1.5352999999999997,
"Molecular Weight": 322.30800000000005,
"QED": 0.9177365643593034
} | C12H13F3N2O3S | ['[12*]S(C)(=O)=O', '[5*]N1CC([15*])C1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CC([15*])C1', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CC([15*])C1', ['6', '15']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']]] |
Cc1ccc(CNS(=O)(=O)c2ccccc2C)cc1 | {
"ESOL (logS)": -6.061934800000001,
"LogP": 2.7819400000000014,
"Molecular Weight": 275.373,
"QED": 0.9322941154772892
} | C15H17NO2S | ['[16*]c1ccc(C)cc1', '[4*]C[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1C'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1C', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
CC(=O)Nc1cccc(NC(=O)c2ccc(C)s2)c1 | {
"ESOL (logS)": -5.4892876,
"LogP": 3.267220000000001,
"Molecular Weight": 274.34499999999997,
"QED": 0.9021212480374888
} | C14H14N2O2S | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc(C)s1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc(C)s1', ['6', '14']]] |
CCS(=O)(=O)CC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -11.613490500000001,
"LogP": 2.854969999999999,
"Molecular Weight": 683.6870000000004,
"QED": 0.16458334044601408
} | C28H28F3N5O8S2 | ['[8*]CS(=O)(=O)CC', '[13*]C1([13*])CC(c2cccc(C(=N)N)c2)=NO1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1S(N)(=O)=O', 'O=C(O)C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[13*]C1([13*])CC(c2cccc(C(=N)N)c2)=NO1', ['6', '13']], ['[8*]CS(=O)(=O)CC', '[13*]C1([13*])CC(c2cccc(C(=N)N)c2)=NO1', ['8', '13']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1S(N)(=O)=O', ['16', '16']]] |
COC(=O)CC1CN(Cc2ccccc2N2CCOCC2)CCO1 | {
"ESOL (logS)": -6.028252200000002,
"LogP": 1.2871,
"Molecular Weight": 334.4160000000002,
"QED": 0.7565049176182188
} | C18H26N2O4 | ['[3*]OC', '[1*]C(=O)C[8*]', '[5*]N1CCOC([13*])C1', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[8*]', '[3*]OC', ['1', '3']], ['[4*]C[8*]', '[5*]N1CCOC([13*])C1', ['4', '5']], ['[5*]N1CCOCC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C(=O)C[8*]', '[5*]N1CCOC([13*])C1', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CC(C)(C)OC(=O)NCCCn1c2c(c3ccc(NCC(=O)O)cc3c1=O)C(=O)c1ccccc1-2 | {
"ESOL (logS)": -9.603851400000002,
"LogP": 3.624200000000002,
"Molecular Weight": 477.5170000000002,
"QED": 0.3470364544423767
} | C26H27N3O6 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1c2c(c3ccc([16*])cc3c1=O)C(=O)c1ccccc1-2', '[5*]N[5*]', '[4*]CC(=O)O'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC(=O)O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1c2c(c3ccc([16*])cc3c1=O)C(=O)c1ccccc1-2', ['5', '16']], ['[4*]CCC[8*]', '[9*]n1c2c(... |
Cc1ccc(S(=O)(=O)N(CC(F)(F)F)c2ccncc2)cc1 | {
"ESOL (logS)": -6.6330528000000015,
"LogP": 3.1476200000000016,
"Molecular Weight": 330.33099999999996,
"QED": 0.8652015216633051
} | C14H13F3N2O2S | ['[12*]S(=O)(=O)c1ccc(C)cc1', '[5*]N([5*])[5*]', '[4*]CC(F)(F)F', '[16*]c1ccncc1'] | [['[4*]CC(F)(F)F', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1ccncc1', ['5', '16']]] |
O=C1CN(C(=O)CCc2ncc(-c3ccccc3)o2)CCN1 | {
"ESOL (logS)": -5.102384000000001,
"LogP": 1.2325999999999997,
"Molecular Weight": 299.3300000000001,
"QED": 0.9211555025168501
} | C16H17N3O3 | ['[5*]N1CCNC(=O)C1', '[1*]C(=O)CC[8*]', '[14*]c1cnc([14*])o1', '[16*]c1ccccc1'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCNC(=O)C1', ['1', '5']], ['[1*]C(=O)CC[8*]', '[14*]c1cnc([14*])o1', ['8', '14']], ['[14*]c1cnc([14*])o1', '[16*]c1ccccc1', ['14', '16']]] |
COc1ccc2c(CN3CCNC(=O)C3)cc(=O)oc2c1 | {
"ESOL (logS)": -3.9135205999999996,
"LogP": 0.7333999999999996,
"Molecular Weight": 288.303,
"QED": 0.8432013879923698
} | C15H16N2O4 | ['[3*]OC', '[16*]c1ccc2c([16*])cc(=O)oc2c1', '[4*]C[8*]', '[5*]N1CCNC(=O)C1'] | [['[3*]OC', '[16*]c1ccc2c([16*])cc(=O)oc2c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCNC(=O)C1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc2c([16*])cc(=O)oc2c1', ['8', '16']]] |
O=C(NCCOc1ccc(F)cc1F)C1CCCN1C(=O)C1CC1 | {
"ESOL (logS)": -7.2860987999999995,
"LogP": 1.8607999999999996,
"Molecular Weight": 338.35400000000004,
"QED": 0.8057273533144113
} | C17H20F2N2O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc(F)cc1F', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1F', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['6', '13']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15... |
COc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)CC1CCCCN1C3 | {
"ESOL (logS)": -7.241922800000003,
"LogP": 4.929400000000005,
"Molecular Weight": 377.4840000000002,
"QED": 0.605786428949792
} | C24H27NO3 | ['[3*]OC', '[16*]c1ccc2c3c(c4cc([16*])c([16*])cc4c2c1)CC1CCCCN1C3', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc2c3c(c4cc([16*])c([16*])cc4c2c1)CC1CCCCN1C3', ['3', '16']], ['[3*]OC', '[16*]c1ccc2c3c(c4cc([16*])c([16*])cc4c2c1)CC1CCCCN1C3', ['3', '16']], ['[3*]OC', '[16*]c1ccc2c3c(c4cc([16*])c([16*])cc4c2c1)CC1CCCCN1C3', ['3', '16']]] |
Cn1c(CN2CCN(c3nc(Cl)ccc3C(F)(F)F)CC2)nc2cc(C(F)(F)F)ccc21 | {
"ESOL (logS)": -7.830953000000003,
"LogP": 4.981500000000004,
"Molecular Weight": 477.84000000000015,
"QED": 0.3936787746591455
} | C20H18ClF6N5 | ['[14*]c1nc2cc([16*])ccc2n1C', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[14*]c1nc(Cl)ccc1[16*]', '[8*]C(F)(F)F', '[8*]C(F)(F)F'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1nc(Cl)ccc1[16*]', ['5', '14']], ['[4*]C[8*]', '[14*]c1nc2cc([16*])ccc2n1C', ['8', '14']], ['[8*]C(F)(F)F', '[14*]c1nc(Cl)ccc1[16*]', ['8', '16']], ['[8*]C(F)(F)F', '[14*]c1nc2cc([16*])ccc2n1C', ['8', '16']]] |
COc1cccc(NC(=O)C2CC(=O)N=C(NNC(=O)c3ccc(C)cc3)S2)c1 | {
"ESOL (logS)": -6.1901568000000005,
"LogP": 2.2648199999999994,
"Molecular Weight": 412.4710000000001,
"QED": 0.6649859003211045
} | C20H20N4O4S | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[6*]C(=O)NNC1=NC(=O)CC([13*])S1', '[16*]c1ccc(C)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[6*]C(=O)NNC1=NC(=O)CC([13*])S1', ['6', '13']], ['[6*]C(=O)NNC1=NC(=O)CC([13*])S1', '[16*]c1ccc(C)cc1', ['6', '16']]] |
CCC(C)C(NC(N)=O)C(=O)NCc1cc(Br)cs1 | {
"ESOL (logS)": -7.4354232,
"LogP": 2.2098000000000004,
"Molecular Weight": 348.26599999999996,
"QED": 0.7364293637150862
} | C12H18BrN3O2S | ['[1*]C(=O)C([4*])C(C)CC', '[5*]N[5*]', '[1*]C(N)=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc(Br)cs1'] | [['[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*]', '[14*]c1cc(Br)cs1', ['8', '14']]] |
Cc1cccc(CN(C(=O)c2ccc3c(c2)OCCO3)C2CC2)c1 | {
"ESOL (logS)": -6.856773000000002,
"LogP": 3.5710200000000025,
"Molecular Weight": 323.3920000000001,
"QED": 0.8632306700350442
} | C20H21NO3 | ['[16*]c1cccc(C)c1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCCO2', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCCO2', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc(C)c1', ['8', '16']]] |
CC(=O)c1cc(-c2ccc(F)cc2)n(CCC(=O)Nc2nc3ccc(C)cc3s2)c1C | {
"ESOL (logS)": -10.208097000000002,
"LogP": 5.752140000000003,
"Molecular Weight": 435.5240000000001,
"QED": 0.39219065426591165
} | C24H22FN3O2S | ['[6*]C(C)=O', '[9*]n1c([14*])cc([16*])c1C', '[16*]c1ccc(F)cc1', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[14*]c1nc2ccc(C)cc2s1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2ccc(C)cc2s1', ['5', '14']], ['[6*]C(C)=O', '[9*]n1c([14*])cc([16*])c1C', ['6', '16']], ['[1*]C(=O)CC[8*]', '[9*]n1c([14*])cc([16*])c1C', ['8', '9']], ['[9*]n1c([14*])cc([16*])c1C', '[16*]c1ccc(F)cc1', ['14', '16']]] |
NCC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1 | {
"ESOL (logS)": -12.668042600000001,
"LogP": 3.068600000000001,
"Molecular Weight": 540.1330000000002,
"QED": 0.3258021868320136
} | C28H34ClN5O2S | ['[1*]C(=O)CN', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C[8*]', '[16*]c1ccc(Cl)cc1', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1cccs1'] | [['[1*]C(=O)CN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]CC[8*]', '... |
CCCN1C(=O)CCc2cc(N[C@H](C(=O)OC)c3ccc(F)cc3)ccc21 | {
"ESOL (logS)": -8.666521800000002,
"LogP": 3.8411000000000026,
"Molecular Weight": 370.42400000000004,
"QED": 0.7851606018317653
} | C21H23FN2O3 | ['[16*]c1ccc2c(c1)CCC(=O)N2CCC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[8*]', '[3*]OC', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)[C@@H]([4*])[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)[C@@H]([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)CCC(=O)N2CCC', ['5', '16']], ['[1*]C(=O)[C@@H]([4*])[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CCN(Cc1cccs1)C(=O)COc1ccc2c(c1)COC2 | {
"ESOL (logS)": -8.003596000000002,
"LogP": 3.2058000000000018,
"Molecular Weight": 317.4100000000001,
"QED": 0.8210388601449516
} | C17H19NO3S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1cccs1', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc2c(c1)COC2'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)COC2', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
O=C(CC(=O)c1ccccc1Cl)C(=O)NC1CCN(C(=O)C(=O)CC(=O)c2ccccc2Cl)CC1 | {
"ESOL (logS)": -11.188961000000003,
"LogP": 3.084600000000002,
"Molecular Weight": 517.3650000000002,
"QED": 0.31049293288482155
} | C25H22Cl2N2O6 | ['[1*]C(=O)C(=O)CC([6*])=O', '[16*]c1ccccc1Cl', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C(=O)CC([6*])=O', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)C(=O)CC([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(=O)CC([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C(=O)C(=O)CC([6*])=O', '[16*]c1ccccc1Cl', ['6', '16']], ['[1*]C(=O)C(=O)CC([6*])=O', '[16*]c1ccccc1Cl', ['6', '16']]] |
CCCCC(=O)Nc1ccc2c(c1)nc1n2CCSC1 | {
"ESOL (logS)": -6.413738800000001,
"LogP": 3.4118000000000013,
"Molecular Weight": 289.404,
"QED": 0.9379216695625374
} | C15H19N3OS | ['[1*]C(=O)CCCC', '[5*]N[5*]', '[16*]c1ccc2c(c1)nc1n2CCSC1'] | [['[1*]C(=O)CCCC', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)nc1n2CCSC1', ['5', '16']]] |
OCc1nc2cc(Cl)ccc2n1CC1CCCO1 | {
"ESOL (logS)": -4.871143599999999,
"LogP": 2.3609999999999998,
"Molecular Weight": 266.72799999999995,
"QED": 0.9277655122842753
} | C13H15ClN2O2 | ['[8*]CO', '[9*]n1c([14*])nc2cc(Cl)ccc21', '[8*]C[8*]', '[13*]C1CCCO1'] | [['[8*]C[8*]', '[9*]n1c([14*])nc2cc(Cl)ccc21', ['8', '9']], ['[8*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[8*]CO', '[9*]n1c([14*])nc2cc(Cl)ccc21', ['8', '14']]] |
CCCCCCCC[C@@](C)(O)CCc1oc(OC)c(C)c(=O)c1C | {
"ESOL (logS)": -12.709272800000004,
"LogP": 4.6994400000000045,
"Molecular Weight": 338.4880000000001,
"QED": 0.5941642917797825
} | C20H34O4 | ['[8*]CC[C@](C)(O)CCCCCCCC', '[14*]c1oc([14*])c(C)c(=O)c1C', '[3*]OC'] | [['[3*]OC', '[14*]c1oc([14*])c(C)c(=O)c1C', ['3', '14']], ['[8*]CC[C@](C)(O)CCCCCCCC', '[14*]c1oc([14*])c(C)c(=O)c1C', ['8', '14']]] |
CCN(CC)C(=O)c1cc(OC)c(OC)cc1C | {
"ESOL (logS)": -6.471579800000001,
"LogP": 2.4942200000000003,
"Molecular Weight": 251.32599999999996,
"QED": 0.8067279856041817
} | C14H21NO3 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C([6*])=O', '[16*]c1cc([16*])c(C)cc1[16*]', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c(C)cc1[16*]', ['6', '16']]] |
Cc1ccc(NC(=O)NC(C)C(=O)NC2CCCC2)cc1 | {
"ESOL (logS)": -5.879356400000001,
"LogP": 2.5638200000000007,
"Molecular Weight": 289.379,
"QED": 0.7969702385649264
} | C16H23N3O2 | ['[16*]c1ccc(C)cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']]] |
COc1ccc(-c2ccc3cc(OC)ccc3[o+]2)cc1.F[P-](F)(F)(F)(F)F | {
"ESOL (logS)": -9.385764200000002,
"LogP": 7.780500000000004,
"Molecular Weight": 412.2659999999999,
"QED": 0.24994830640005317
} | C17H15F6O3P | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1ccc2cc([16*])ccc2[o+]1', '[3*]OC', 'F[P-](F)(F)(F)(F)F'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[14*]c1ccc2cc([16*])ccc2[o+]1', ['3', '16']], ['[14*]c1ccc2cc([16*])ccc2[o+]1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
O=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CCCN1CCN(c2ccc(F)cc2)CC1 | {
"ESOL (logS)": -10.651483400000004,
"LogP": 4.598800000000004,
"Molecular Weight": 483.5870000000004,
"QED": 0.3640543423306826
} | C30H30FN3O2 | ['[7*]=C1CC(=O)N([10*])C1=O', '[7*]=C(c1ccccc1)c1ccccc1', '[4*]CCC[8*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccc(F)cc1'] | [['[4*]CCC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc(F)cc1', ['5', '16']], ['[7*]=C1CC(=O)N([10*])C1=O', '[7*]=C(c1ccccc1)c1ccccc1', ['7', '7']], ['[4*]CCC[8*]', '[7*]=C1CC(=O)N([10*])C1=O', ['8', '10']]] |
CC(=O)N1CCC2(CCOCC2COc2cnccn2)CC1 | {
"ESOL (logS)": -4.581321600000001,
"LogP": 1.5206000000000002,
"Molecular Weight": 305.3780000000001,
"QED": 0.8469515414833734
} | C16H23N3O3 | ['[1*]C(C)=O', '[5*]N1CCC2(CCOCC2[15*])CC1', '[4*]C[8*]', '[3*]O[3*]', '[14*]c1cnccn1'] | [['[1*]C(C)=O', '[5*]N1CCC2(CCOCC2[15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cnccn1', ['3', '14']], ['[4*]C[8*]', '[5*]N1CCC2(CCOCC2[15*])CC1', ['8', '15']]] |
Cc1cc(O)c2c(c1)C(c1cncc(F)c1)NCC2 | {
"ESOL (logS)": -3.4074218,
"LogP": 2.4698199999999995,
"Molecular Weight": 258.296,
"QED": 0.8256146121945422
} | C15H15FN2O | ['Cc1cc(O)c2c(c1)C(c1cncc(F)c1)NCC2'] | [] |
CN1N=C(C(C)(C)C)CS/C1=N/c1ccc(F)cc1 | {
"ESOL (logS)": -4.567337800000001,
"LogP": 3.893900000000003,
"Molecular Weight": 279.38399999999996,
"QED": 0.7796915561325847
} | C14H18FN3S | ['CN1N=C(C(C)(C)C)CS/C1=N/c1ccc(F)cc1'] | [] |
Cc1cc(OCc2cccc(F)c2)ccc1NC(=O)C1CCC(=O)N1 | {
"ESOL (logS)": -7.178732600000001,
"LogP": 2.9302200000000003,
"Molecular Weight": 342.3700000000001,
"QED": 0.8778512660083245
} | C19H19FN2O3 | ['[16*]c1ccc([16*])c(C)c1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccc(F)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1CCC(=O)N1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[13*]C1CCC(=O)N1', ['6', '13']], ['[4*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
CC1(C)C2OCCCC2C1OC(=O)CCc1ccco1 | {
"ESOL (logS)": -6.125927600000001,
"LogP": 2.9590000000000014,
"Molecular Weight": 278.348,
"QED": 0.794467744673841
} | C16H22O4 | ['[15*]C1C2CCCOC2C1(C)C', '[3*]O[3*]', '[1*]C(=O)CC[8*]', '[14*]c1ccco1'] | [['[1*]C(=O)CC[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*]C1C2CCCOC2C1(C)C', ['3', '15']], ['[1*]C(=O)CC[8*]', '[14*]c1ccco1', ['8', '14']]] |
Cc1ccc(C)c(N2CCN(CCN3CCCCC3)CC2)c1.Cl | {
"ESOL (logS)": -6.797100000000002,
"LogP": 3.3331400000000024,
"Molecular Weight": 337.939,
"QED": 0.8340199507870175
} | C19H32ClN3 | ['[16*]c1cc(C)ccc1C', '[5*]N1CCN([5*])CC1', '[4*]CC[4*]', '[5*]N1CCCCC1', 'Cl'] | [['[4*]CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCCCC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1cc(C)ccc1C', ['5', '16']]] |
N#Cc1ccc(Nc2ccc(N3CCCC3=O)cc2)nc1 | {
"ESOL (logS)": -5.234471399999999,
"LogP": 2.8236800000000004,
"Molecular Weight": 278.31499999999994,
"QED": 0.9369147176120973
} | C16H14N4O | ['[14*]c1ccc(C#N)cn1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[10*]N1CCCC1=O'] | [['[5*]N[5*]', '[14*]c1ccc(C#N)cn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[10*]N1CCCC1=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
CCC(C)NC(=O)C1CCCN(S(=O)(=O)CC)C1 | {
"ESOL (logS)": -5.5962564,
"LogP": 0.9627999999999999,
"Molecular Weight": 276.402,
"QED": 0.8131797483104978
} | C12H24N2O3S | ['[4*]C(C)CC', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[12*]S(=O)(=O)CC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CC', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC([15*])C1', '[12*]S(=O)(=O)CC', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']]] |
CNC(=O)c1cccc(NC(=O)C(C)Nc2ccc(F)cc2)c1 | {
"ESOL (logS)": -6.752529600000001,
"LogP": 2.6244000000000005,
"Molecular Weight": 315.348,
"QED": 0.79417393525068
} | C17H18FN3O2 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
Cc1noc(C)c1CN1CCN(C(=O)c2csnn2)CC1 | {
"ESOL (logS)": -4.197342,
"LogP": 1.10094,
"Molecular Weight": 307.3790000000001,
"QED": 0.8450768943109567
} | C13H17N5O2S | ['[16*]c1c(C)noc1C', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1csnn1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1csnn1', ['6', '14']], ['[4*]C[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
O=C1CC(C(=O)N2Cc3cnn(Cc4ccc(F)cc4)c3C2)CN1 | {
"ESOL (logS)": -4.4264954,
"LogP": 1.0487999999999995,
"Molecular Weight": 328.3470000000001,
"QED": 0.9156818612979993
} | C17H17FN4O2 | ['[15*]C1CNC(=O)C1', '[1*]C([6*])=O', '[5*]N1Cc2cnn([9*])c2C1', '[8*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N1Cc2cnn([9*])c2C1', ['1', '5']], ['[1*]C([6*])=O', '[15*]C1CNC(=O)C1', ['6', '15']], ['[8*]C[8*]', '[5*]N1Cc2cnn([9*])c2C1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
COCC(=O)N1CCC(c2cc(Nc3cnccn3)nc(C)n2)C1 | {
"ESOL (logS)": -5.854910800000001,
"LogP": 1.28092,
"Molecular Weight": 328.37600000000015,
"QED": 0.8834044080690996
} | C16H20N6O2 | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N1CCC([15*])C1', '[14*]c1cc([14*])nc(C)n1', '[5*]N[5*]', '[14*]c1cnccn1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCC([15*])C1', ['1', '5']], ['[3*]OC', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N[5*]', '[14*]c1cc([14*])nc(C)n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cnccn1', ['5', '14']], ['[14*]c1cc([14*])nc(C)n1', '[5*]N1CCC([15*])C1', ['14', '15']]] |
N#Cc1ccc2c(NCn3cc(CC(=O)N(C4CCCCC4)C4CCCCC4)nn3)ccnc2c1 | {
"ESOL (logS)": -10.442546200000006,
"LogP": 4.804080000000004,
"Molecular Weight": 471.6090000000003,
"QED": 0.5310795499682259
} | C27H33N7O | ['[16*]c1ccnc2cc(C#N)ccc12', '[5*]NC[8*]', '[9*]n1cc([14*])nn1', '[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', '[15*]C1CCCCC1', '[15*]C1CCCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[5*]NC[8*]', '[16*]c1ccnc2cc(C#N)ccc12', ['5', '16']], ['[5*]N([5*])[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[5*]N([5*])[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[5*]NC[8*]', '[9*]n1cc([14*])nn1', ['8', '9']], ['[1*]C(=O)C[8*]', '[9*]n1cc([14*])nn1', ['8', '14']]] |
Cc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)C4CC=CCC4C3=O)cc2)cc1C | {
"ESOL (logS)": -8.191464400000005,
"LogP": 3.798740000000003,
"Molecular Weight": 417.4610000000002,
"QED": 0.31995008281333687
} | C25H23NO5 | ['[16*]c1ccc(C)c(C)c1', '[4*]CC([6*])=O', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[10*]N1C(=O)C2CC=CCC2C1=O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[4*]CC([6*])=O', '[16*]c1ccc(C)c(C)c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[10*]N1C(=O)C2CC=CCC2C1=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
CC(C)(C)C(=O)Cn1c[n+](N)cn1 | {
"ESOL (logS)": -1.8108050000000002,
"LogP": -0.5003999999999993,
"Molecular Weight": 183.23499999999999,
"QED": 0.4963037140599033
} | C8H15N4O+ | ['[8*]CC(=O)C(C)(C)C', '[9*]n1c[n+](N)cn1'] | [['[8*]CC(=O)C(C)(C)C', '[9*]n1c[n+](N)cn1', ['8', '9']]] |
CN1C(=O)C2CCC(=O)N2c2ccc(C(=O)NCC3CCCO3)cc21 | {
"ESOL (logS)": -4.5313106,
"LogP": 1.0672000000000001,
"Molecular Weight": 343.38300000000015,
"QED": 0.8902836415029185
} | C18H21N3O4 | ['[16*]c1ccc2c(c1)N(C)C(=O)C1CCC(=O)N21', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)N(C)C(=O)C1CCC(=O)N21', ['6', '16']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']]] |
CC(=N\NC(=O)c1oc2ccccc2c1C)/C(Cl)=N/Nc1ccccc1 | {
"ESOL (logS)": -8.206840400000003,
"LogP": 4.511320000000003,
"Molecular Weight": 368.82400000000007,
"QED": 0.5132843043111864
} | C19H17ClN4O2 | ['[6*]C(=O)N/N=C(C)/C(Cl)=N/Nc1ccccc1', '[14*]c1oc2ccccc2c1C'] | [['[6*]C(=O)N/N=C(C)/C(Cl)=N/Nc1ccccc1', '[14*]c1oc2ccccc2c1C', ['6', '14']]] |
NC(=O)c1ccc(Cc2nc3c4c(ccc3c(C(=O)O)c2O)CCCC4)cc1 | {
"ESOL (logS)": -6.692227400000003,
"LogP": 3.2071000000000023,
"Molecular Weight": 376.41200000000015,
"QED": 0.6469471075309771
} | C22H20N2O4 | ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[14*]c1nc2c3c(ccc2c([16*])c1O)CCCC3', '[6*]C(=O)O'] | [['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C(=O)O', '[14*]c1nc2c3c(ccc2c([16*])c1O)CCCC3', ['6', '16']], ['[8*]C[8*]', '[14*]c1nc2c3c(ccc2c([16*])c1O)CCCC3', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCCCNC(=O)C1CCCCC1C(=O)N1CC(c2cccnc2)C1 | {
"ESOL (logS)": -7.8654832,
"LogP": 2.730100000000001,
"Molecular Weight": 343.471,
"QED": 0.8080017530393874
} | C20H29N3O2 | ['[4*]CCCC', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCCCC1[15*]', '[1*]C([6*])=O', '[5*]N1CC([15*])C1', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CC([15*])C1', ['1', '5']], ['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCCCC1[15*]', ['6', '15']], ['[1*]C([6*])=O', '[15*]C1CCCCC1[15*]', ['6', '15']], ['[5*]N1CC([15*])C1', '[16*]c1cccnc1', ['15', '16']]] |
COC(=O)c1c(NC(=O)C(C)C)sc2c1CCC(C)C2 | {
"ESOL (logS)": -5.6115248000000015,
"LogP": 3.2540000000000022,
"Molecular Weight": 295.40400000000005,
"QED": 0.8708547690336814
} | C15H21NO3S | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1sc2c(c1[16*])CCC(C)C2', '[5*]N[5*]', '[1*]C(=O)C(C)C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C(C)C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1sc2c(c1[16*])CCC(C)C2', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1sc2c(c1[16*])CCC(C)C2', ['6', '16']]] |
Cc1cc(C(=O)N2CCC(=Cc3ccccc3)CC2)c2cnn(C)c2n1 | {
"ESOL (logS)": -5.469572400000001,
"LogP": 3.596320000000002,
"Molecular Weight": 346.4340000000001,
"QED": 0.7123409609482276
} | C21H22N4O | ['[16*]c1cc(C)nc2c1cnn2C', '[1*]C([6*])=O', '[5*]N1CCC(=[7*])CC1', '[7*]=Cc1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCC(=[7*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cc(C)nc2c1cnn2C', ['6', '16']], ['[5*]N1CCC(=[7*])CC1', '[7*]=Cc1ccccc1', ['7', '7']]] |
Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3cccc(-c4ccc(N5CCCC5)nc4)c3)c3ccccc23)no1 | {
"ESOL (logS)": -11.799282600000005,
"LogP": 5.060620000000005,
"Molecular Weight": 555.6600000000003,
"QED": 0.28493713687376054
} | C30H29N5O4S | ['[14*]c1cc(C)on1', '[5*]N[5*]', '[1*]C(=O)CS(=O)(=O)c1cn([9*])c2ccccc12', '[8*]C[8*]', '[16*]c1cccc([16*])c1', '[14*]c1ccc([16*])cn1', '[5*]N1CCCC1'] | [['[1*]C(=O)CS(=O)(=O)c1cn([9*])c2ccccc12', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']], ['[5*]N1CCCC1', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[8*]C[8*]', '[1*]C(=O)CS(=O)(=O)c1cn([9*])c2ccccc12', ['8', '9']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[16*]c1cccc([16*])c1', '[1... |
COC(=O)CCNC(=O)c1ccsc1-n1c(C)ccc1C | {
"ESOL (logS)": -6.586179600000001,
"LogP": 2.4485400000000004,
"Molecular Weight": 306.38700000000006,
"QED": 0.8632090169818459
} | C15H18N2O3S | ['[3*]OC', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1sccc1[16*]', '[9*]n1c(C)ccc1C'] | [['[1*]C(=O)CC[4*]', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1sccc1[16*]', ['6', '16']], ['[9*]n1c(C)ccc1C', '[14*]c1sccc1[16*]', ['9', '14']]] |
N=C(CP(=O)([O-])[O-])NCCC(=O)O.[Na+].[Na+] | {
"ESOL (logS)": 0.48434990000000244,
"LogP": -8.050330000000004,
"Molecular Weight": 254.08999999999997,
"QED": 0.19274655669586643
} | C5H9N2Na2O5P | ['[5*]NC(=N)CP(=O)([O-])[O-]', '[4*]CCC(=O)O', '[Na+]', '[Na+]'] | [['[4*]CCC(=O)O', '[5*]NC(=N)CP(=O)([O-])[O-]', ['4', '5']]] |
CC(C)=CC[C@]12C[C@H]3C[C@@H]4C(C)(C)[C@@H](C(C)(C)O)C[C@@]4(C1=O)C(=O)[C@](C(=O)c1ccccc1)(C2=O)C3(C)C | {
"ESOL (logS)": -10.006783800000006,
"LogP": 5.788700000000007,
"Molecular Weight": 518.6940000000004,
"QED": 0.3028454340936412
} | C33H42O5 | ['[7*]=C(C)C', '[7*]=CC[8*]', '[15*][C@H]1C[C@]23C(=O)[C@]4([15*])C[C@@H](C[C@@H]2C1(C)C)C(C)(C)[C@@]([15*])(C4=O)C3=O', '[8*]C(C)(C)O', '[6*]C([6*])=O', '[16*]c1ccccc1'] | [['[6*]C([6*])=O', '[15*][C@H]1C[C@]23C(=O)[C@]4([15*])C[C@@H](C[C@@H]2C1(C)C)C(C)(C)[C@@]([15*])(C4=O)C3=O', ['6', '15']], ['[6*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[7*]=C(C)C', '[7*]=CC[8*]', ['7', '7']], ['[7*]=CC[8*]', '[15*][C@H]1C[C@]23C(=O)[C@]4([15*])C[C@@H](C[C@@H]2C1(C)C)C(C)(C)[C@@]([15*])(C4=O)C3=O... |
Cc1nc(C)c(CCC(=O)N2CCCCc3ccccc32)c(=O)[nH]1 | {
"ESOL (logS)": -5.5075236,
"LogP": 2.68884,
"Molecular Weight": 325.412,
"QED": 0.9433280305675461
} | C19H23N3O2 | ['[16*]c1c(C)nc(C)[nH]c1=O', '[1*]C(=O)CC[8*]', '[5*]N1CCCCc2ccccc21'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCCCc2ccccc21', ['1', '5']], ['[1*]C(=O)CC[8*]', '[16*]c1c(C)nc(C)[nH]c1=O', ['8', '16']]] |
COc1cccc(-c2csc3ncn4cnnc4c23)c1 | {
"ESOL (logS)": -4.573631600000001,
"LogP": 3.0146000000000015,
"Molecular Weight": 282.32800000000003,
"QED": 0.5668663977215257
} | C14H10N4OS | ['[3*]OC', '[16*]c1cccc([16*])c1', '[16*]c1csc2ncn3cnnc3c12'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[16*]c1cccc([16*])c1', '[16*]c1csc2ncn3cnnc3c12', ['16', '16']]] |
COc1cccc(CC(=O)NCc2cccnc2-c2ccccc2)c1 | {
"ESOL (logS)": -8.355041600000002,
"LogP": 3.616100000000002,
"Molecular Weight": 332.403,
"QED": 0.7499927049482165
} | C21H20N2O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ncccc1[16*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[4*]C[8*]', '[14*]c1ncccc1[16*]', ['8', '16']], ['[14*]c1ncccc1[16*]', '[16*]c1ccccc1', ['14', '16']]] |
Nc1c(NCc2ccc3c(c2)OCO3)ncnc1N(Cc1ccccc1)c1ccccn1 | {
"ESOL (logS)": -9.607903000000002,
"LogP": 4.132900000000003,
"Molecular Weight": 426.48000000000013,
"QED": 0.4551266541883159
} | C24H22N6O2 | ['[14*]c1ncnc([14*])c1N', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[14*]c1ccccn1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc([14*])c1N', ['5', '14']], ['[5*]N([5*])[5*]', '[14*]c1ncnc([14*])c1N', ['5', '14']], ['[5*]N([5*])[5*]', '[14*]c1ccccn1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']], ['[4*]C[8*]', '[16... |
CCNc1c(F)cc(C(=O)NCCCOC)cc1F | {
"ESOL (logS)": -7.740855999999999,
"LogP": 2.1628999999999996,
"Molecular Weight": 272.29499999999996,
"QED": 0.747853417101654
} | C13H18F2N2O2 | ['[4*]CC', '[5*]N[5*]', '[16*]c1cc(F)c([16*])c(F)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CCC[4*]', ['3', '4']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(F)c([16*])c(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc(F)c([16*])c(F)c1', ['6', '16']]] |
O=C(On1c(-c2ccccc2)nc2ccccc2c1=O)c1ccco1 | {
"ESOL (logS)": -5.567418000000001,
"LogP": 2.9255000000000013,
"Molecular Weight": 332.31500000000005,
"QED": 0.5765345438086935
} | C19H12N2O4 | ['[1*]C([6*])=O', '[3*]On1c([14*])nc2ccccc2c1=O', '[16*]c1ccccc1', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[3*]On1c([14*])nc2ccccc2c1=O', ['1', '3']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[3*]On1c([14*])nc2ccccc2c1=O', '[16*]c1ccccc1', ['14', '16']]] |
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CCC2CCCN2)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | {
"ESOL (logS)": -18.486942599999985,
"LogP": -2.5661000000000147,
"Molecular Weight": 1049.2879999999996,
"QED": 0.056364954393646444
} | C46H72N12O12S2 | ['[8*][C@@H](C)CC', '[13*][C@@H]1CSSCCC(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N1', '[8*]C[8*]', '[16*]c1ccc(O)cc1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]CC[8*]', '[13*]C1CCCN1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[4*]CC(N)=O', '[8*]CC... | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CC(N... |
Cc1ccc2c(cnn2CCC(=O)NC(C)c2ccccc2)c1 | {
"ESOL (logS)": -7.457560000000001,
"LogP": 3.6122200000000024,
"Molecular Weight": 307.397,
"QED": 0.7824347145040466
} | C19H21N3O | ['[9*]n1ncc2cc(C)ccc21', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccccc1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[9*]n1ncc2cc(C)ccc21', ['8', '9']], ['[4*]C([8*])C', '[16*]c1ccccc1', ['8', '16']]] |
C(=N/N1CCOCC1)\c1ccsc1 | {
"ESOL (logS)": -3.163851,
"LogP": 1.4142,
"Molecular Weight": 196.27500000000003,
"QED": 0.6681261378113772
} | C9H12N2OS | ['C(=N/N1CCOCC1)\\c1ccsc1'] | [] |
Cc1cc(SCc2oc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O | {
"ESOL (logS)": -10.947874000000002,
"LogP": 5.732940000000005,
"Molecular Weight": 437.4390000000002,
"QED": 0.4759140467979174
} | C21H18F3NO4S | ['[16*]c1ccc([16*])c(C)c1', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1nc(C)c([14*])o1', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F', '[3*]O[3*]', '[4*]CC(=O)O'] | [['[3*]O[3*]', '[4*]CC(=O)O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1nc(C)c([14*])o1', ['8', '14']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[11*]S[11*]', '[16*]c1ccc([16*])c(C)c1', ['11', '16']], ['[14*]c1nc(... |
CN(C)C(=O)N1CCN(C(=O)Nc2ccccn2)CC1 | {
"ESOL (logS)": -2.6104346000000005,
"LogP": 0.9126999999999998,
"Molecular Weight": 277.3280000000001,
"QED": 0.829371588487218
} | C13H19N5O2 | ['[5*]N(C)C', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1ccccn1'] | [['[1*]C([1*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccccn1', ['5', '14']]] |
c1ccc(-c2cc(CNCc3c[nH]c4ccccc34)on2)cc1 | {
"ESOL (logS)": -7.681864000000001,
"LogP": 4.112700000000002,
"Molecular Weight": 303.365,
"QED": 0.5830712187377566
} | C19H17N3O | ['[16*]c1ccccc1', '[14*]c1cc([14*])on1', '[4*]C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1c[nH]c2ccccc12'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc([14*])on1', ['8', '14']], ['[4*]C[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']], ['[14*]c1cc([14*])on1', '[16*]c1ccccc1', ['14', '16']]] |
C=CCNC(=O)c1ccc(NC(=O)NCCC(C)C)cc1 | {
"ESOL (logS)": -8.2292498,
"LogP": 2.7700000000000014,
"Molecular Weight": 289.37899999999996,
"QED": 0.6754666874197175
} | C16H23N3O2 | ['[4*]CC=C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[4*]CCC(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]... |
Cc1csc2cc(C(=O)NCCCOC(C)C)cnc12 | {
"ESOL (logS)": -7.7471654,
"LogP": 3.1496200000000014,
"Molecular Weight": 292.404,
"QED": 0.8321165920692303
} | C15H20N2O2S | ['[16*]c1cnc2c(C)csc2c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[3*]O[3*]', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cnc2c(C)csc2c1', ['6', '16']]] |
Cc1ccc(C(C)NC(=O)c2ccc(OCC(N)=O)cc2)o1 | {
"ESOL (logS)": -6.9826116,
"LogP": 1.94312,
"Molecular Weight": 302.33000000000004,
"QED": 0.8522333615278912
} | C16H18N2O4 | ['[14*]c1ccc(C)o1', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(N)=O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C([8*])C', '[14*]c1ccc(C)o1', ['8', '14']]] |
CN(C)c1ccc(C(=O)N2CCc3sccc3C2)cn1 | {
"ESOL (logS)": -4.354593599999999,
"LogP": 2.4076000000000004,
"Molecular Weight": 287.388,
"QED": 0.85082527946496
} | C15H17N3OS | ['[5*]N(C)C', '[14*]c1ccc([16*])cn1', '[1*]C([6*])=O', '[5*]N1CCc2sccc2C1'] | [['[1*]C([6*])=O', '[5*]N1CCc2sccc2C1', ['1', '5']], ['[5*]N(C)C', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']]] |
COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)C(c1sccc1C)C1=C(CC(C)(C)CC1=O)N3 | {
"ESOL (logS)": -11.169536600000006,
"LogP": 7.597920000000007,
"Molecular Weight": 543.6850000000003,
"QED": 0.2615939146081823
} | C32H33NO5S | ['[3*]OC', '[16*]c1cc2c3c(c4cc([16*])c([16*])cc4c2cc1[16*])C(c1sccc1C)C1=C(CC(C)(C)CC1=O)N3', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1cc2c3c(c4cc([16*])c([16*])cc4c2cc1[16*])C(c1sccc1C)C1=C(CC(C)(C)CC1=O)N3', ['3', '16']], ['[3*]OC', '[16*]c1cc2c3c(c4cc([16*])c([16*])cc4c2cc1[16*])C(c1sccc1C)C1=C(CC(C)(C)CC1=O)N3', ['3', '16']], ['[3*]OC', '[16*]c1cc2c3c(c4cc([16*])c([16*])cc4c2cc1[16*])C(c1sccc1C)C1=C(CC(C)(C)CC1=O)N3', ['3', '16... |
O=[N+]([O-])c1ccc(/C(Cn2nnc3ccccc32)=N\Nc2nc(-c3ccc(Cl)cc3)cs2)cc1 | {
"ESOL (logS)": -10.946341600000002,
"LogP": 5.632800000000003,
"Molecular Weight": 489.9480000000001,
"QED": 0.17993841466726954
} | C23H16ClN7O2S | ['[8*]C/C(=N/Nc1nc([14*])cs1)c1ccc([N+](=O)[O-])cc1', '[9*]n1nnc2ccccc21', '[16*]c1ccc(Cl)cc1'] | [['[8*]C/C(=N/Nc1nc([14*])cs1)c1ccc([N+](=O)[O-])cc1', '[9*]n1nnc2ccccc21', ['8', '9']], ['[8*]C/C(=N/Nc1nc([14*])cs1)c1ccc([N+](=O)[O-])cc1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
c1cncc(-c2csc(Nc3ccc4ccccc4c3)n2)c1 | {
"ESOL (logS)": -6.825215000000002,
"LogP": 5.101900000000003,
"Molecular Weight": 303.39000000000004,
"QED": 0.5717874401394029
} | C18H13N3S | ['[16*]c1cccnc1', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[16*]c1ccc2ccccc2c1'] | [['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc2ccccc2c1', ['5', '16']], ['[14*]c1csc([14*])n1', '[16*]c1cccnc1', ['14', '16']]] |
CC(CO)NC(=O)NCc1nc(-c2ccccc2)cs1 | {
"ESOL (logS)": -6.138294200000001,
"LogP": 1.9901000000000002,
"Molecular Weight": 291.376,
"QED": 0.7884290197896642
} | C14H17N3O2S | ['[4*]C(C)CO', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1csc([14*])n1', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CO', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
CCOC(=O)CN(C(=O)c1ccc(NC(C)=O)s1)C(C)C | {
"ESOL (logS)": -7.1565502,
"LogP": 2.1201999999999996,
"Molecular Weight": 312.3910000000001,
"QED": 0.816413137043122
} | C14H20N2O4S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[14*]c1ccc([14*])s1', '[5*]N[5*]', '[1*]C(C)=O', '[4*]C(C)C'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc([14*])s1', ['5', '14']]... |
CC1=CC2=NC(=O)CC(C)(C(=O)N(CC(=O)NC(C)(C)C)Cc3cccs3)N2C=C1 | {
"ESOL (logS)": -7.599394600000002,
"LogP": 2.8545000000000007,
"Molecular Weight": 428.55800000000016,
"QED": 0.7818819034665836
} | C22H28N4O3S | ['[13*]C1(C)CC(=O)N=C2C=C(C)C=CN21', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C(C)(C)C', '[4*]C[8*]', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*]C1(C)CC(=O)N=C2C=C(C)C=CN21', ['6', '13']], ['[4*]C[8*]', '[... |
CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1Cl | {
"ESOL (logS)": -6.519867000000001,
"LogP": 2.870400000000001,
"Molecular Weight": 382.82500000000016,
"QED": 0.8475363521420418
} | C16H15ClN2O5S | ['[1*]C(C)=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c(Cl)c1', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c(Cl)c1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c(Cl)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCCO2', ['5', '16']]] |
Fc1ccc2c(=S)cc(-c3ccccc3)oc2c1 | {
"ESOL (logS)": -5.167151900000001,
"LogP": 4.968390000000002,
"Molecular Weight": 256.301,
"QED": 0.5702040975415442
} | C15H9FOS | ['[14*]c1cc(=S)c2ccc(F)cc2o1', '[16*]c1ccccc1'] | [['[14*]c1cc(=S)c2ccc(F)cc2o1', '[16*]c1ccccc1', ['14', '16']]] |
CCS(=O)(=O)c1ccc(OCC2CC2)c(-c2nn(C)c(=O)c3[nH]ccc23)c1 | {
"ESOL (logS)": -7.8021882,
"LogP": 2.511,
"Molecular Weight": 387.46100000000007,
"QED": 0.7013195200249962
} | C19H21N3O4S | ['[16*]c1ccc(S(=O)(=O)CC)cc1[16*]', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1', '[14*]c1nn(C)c(=O)c2[nH]ccc12'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(S(=O)(=O)CC)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[14*]c1nn(C)c(=O)c2[nH]ccc12', '[16*]c1ccc(S(=O)(=O)CC)cc1[16*]', ['14', '16']]] |
O=C(Nc1ccccc1)OCc1ccc2c(c1)OCO2 | {
"ESOL (logS)": -5.4052064,
"LogP": 3.1640000000000015,
"Molecular Weight": 271.27199999999993,
"QED": 0.93117414810036
} | C15H13NO4 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
Cc1ccc(-c2nnc(COc3cccc(NC(=O)C4CC4)c3)o2)cc1 | {
"ESOL (logS)": -8.552905600000003,
"LogP": 3.972520000000002,
"Molecular Weight": 349.39000000000016,
"QED": 0.7283955721904642
} | C20H19N3O3 | ['[16*]c1ccc(C)cc1', '[14*]c1nnc([14*])o1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1cc... |
NC(=O)NNCc1ccc(Oc2ccc(F)cc2)cc1 | {
"ESOL (logS)": -6.2940216,
"LogP": 2.2908999999999997,
"Molecular Weight": 275.28299999999996,
"QED": 0.7326739222268026
} | C14H14FN3O2 | ['[8*]CNNC(N)=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccc(F)cc1'] | [['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1', ['3', '16']], ['[8*]CNNC(N)=O', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COc1cc(OC)c2c(c1)OC(=O)[C@@H](CC(=O)Nc1nnc(C(C)(C)C)s1)[C@@H]2C | {
"ESOL (logS)": -7.764707600000002,
"LogP": 3.5203000000000024,
"Molecular Weight": 419.50300000000016,
"QED": 0.5845389897235154
} | C20H25N3O5S | ['[3*]OC', '[15*][C@@H]1C(=O)Oc2cc([16*])cc([16*])c2[C@H]1C', '[3*]OC', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[8*]C(C)(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[15*][C@@H]1C(=O)Oc2cc([16*])cc([16*])c2[C@H]1C', ['3', '16']], ['[3*]OC', '[15*][C@@H]1C(=O)Oc2cc([16*])cc([16*])c2[C@H]1C', ['3', '16']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[8*]C(C)(C)C', '[14*]c1nnc([14*])s1', ['8', '14']], ['[1*]C(=O)C[8*]'... |
CN(C)S(=O)(=O)c1ccc(OC/C(=C/F)CN)cc1 | {
"ESOL (logS)": -6.4482468,
"LogP": 1.1278,
"Molecular Weight": 288.344,
"QED": 0.8513477256067327
} | C12H17FN2O3S | ['[5*]N(C)C', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C/C(=C/F)CN'] | [['[3*]O[3*]', '[4*]C/C(=C/F)CN', ['3', '4']], ['[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[5*]N(C)C', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']]] |
O=C(Nc1ccccc1)C1CCN(c2ccc3c(c2)OCCO3)C1=O | {
"ESOL (logS)": -5.3709726,
"LogP": 2.4494,
"Molecular Weight": 338.3630000000001,
"QED": 0.8731237866796737
} | C19H18N2O4 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1', '[10*]N1CCC([15*])C1=O', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[10*]N1CCC([15*])C1=O', ['6', '15']], ['[10*]N1CCC([15*])C1=O', '[16*]c1ccc2c(c1)OCCO2', ['10', '16']]] |
CCN(CCCNC(=O)CCn1c(=O)[nH]c2ccccc2c1=O)c1ccccc1 | {
"ESOL (logS)": -9.814746000000001,
"LogP": 2.1126999999999994,
"Molecular Weight": 394.47500000000014,
"QED": 0.5444001398772812
} | C22H26N4O3 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[9*]n1c(=O)[nH]c2ccccc2c1=O', '[16*]c1ccccc1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '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']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C(=O)CC[8*]', '[9*]n1c(=O)[nH]c2ccccc2c1=O', ['8', '9']]] |
CCCCCc1cnc(C)c(C)n1 | {
"ESOL (logS)": -5.5537980000000005,
"LogP": 2.8261400000000014,
"Molecular Weight": 178.279,
"QED": 0.6624578608669976
} | C11H18N2 | ['[8*]CCCCC', '[14*]c1cnc(C)c(C)n1'] | [['[8*]CCCCC', '[14*]c1cnc(C)c(C)n1', ['8', '14']]] |
C#CCN(C)CC(=C)c1ccc(F)cc1 | {
"ESOL (logS)": -5.508669,
"LogP": 2.4039,
"Molecular Weight": 203.26,
"QED": 0.6791344509905497
} | C13H14FN | ['[4*]CC#C', '[5*]N([5*])C', '[4*]CC(=C)c1ccc(F)cc1'] | [['[4*]CC#C', '[5*]N([5*])C', ['4', '5']], ['[4*]CC(=C)c1ccc(F)cc1', '[5*]N([5*])C', ['4', '5']]] |
CC(C)(C)NCc1cc(C(C)(C)C)cc(-c2ccc(Cl)cc2)c1O.O=P(O)(O)O | {
"ESOL (logS)": -7.4150776000000045,
"LogP": 4.969600000000008,
"Molecular Weight": 443.908,
"QED": 0.4282820281548939
} | C21H31ClNO5P | ['[4*]C(C)(C)C', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cc([16*])c(O)c([16*])c1', '[8*]C(C)(C)C', '[16*]c1ccc(Cl)cc1', 'O=P(O)(O)O'] | [['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cc([16*])c(O)c([16*])c1', ['8', '16']], ['[8*]C(C)(C)C', '[16*]c1cc([16*])c(O)c([16*])c1', ['8', '16']], ['[16*]c1cc([16*])c(O)c([16*])c1', '[16*]c1ccc(Cl)cc1', ['16', '16']]] |
CCOc1ccc(/N=c2\[nH]c(=O)n(CC(C)(C)C(=O)O)c(=O)n2Cc2ccc(Cl)cc2)cc1 | {
"ESOL (logS)": -9.850630800000003,
"LogP": 2.7817000000000007,
"Molecular Weight": 472.9290000000002,
"QED": 0.5221882732971469
} | C23H25ClN4O5 | ['[4*]CC', '[3*]O[3*]', '[9*]n1c(=O)[nH]/c(=N\\c2ccc([16*])cc2)n([9*])c1=O', '[8*]CC(C)(C)C(=O)O', '[8*]C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[9*]n1c(=O)[nH]/c(=N\\c2ccc([16*])cc2)n([9*])c1=O', ['3', '16']], ['[8*]CC(C)(C)C(=O)O', '[9*]n1c(=O)[nH]/c(=N\\c2ccc([16*])cc2)n([9*])c1=O', ['8', '9']], ['[8*]C[8*]', '[9*]n1c(=O)[nH]/c(=N\\c2ccc([16*])cc2)n([9*])c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(Cl)cc1... |
NC(=O)OCCNC(=O)Oc1ccc(Cl)cc1 | {
"ESOL (logS)": -4.9676292,
"LogP": 1.5237,
"Molecular Weight": 258.661,
"QED": 0.8013791236709269
} | C10H11ClN2O4 | ['[1*]C(N)=O', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(N)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']]] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.