smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Br.Oc1cc(O)c2c(c1)CCNC2Cc1ccc(Br)cc1 | {
"ESOL (logS)": -5.934426,
"LogP": 3.867700000000002,
"Molecular Weight": 415.12500000000006,
"QED": 0.6986100458007909
} | C16H17Br2NO2 | ['Br', '[8*]CC1NCCc2cc(O)cc(O)c21', '[16*]c1ccc(Br)cc1'] | [['[8*]CC1NCCc2cc(O)cc(O)c21', '[16*]c1ccc(Br)cc1', ['8', '16']]] |
CCc1nc2nnc3c(=O)n(-c4ccc5cc[nH]c5c4)ccc3n2n1 | {
"ESOL (logS)": -4.0225748,
"LogP": 1.8670999999999995,
"Molecular Weight": 331.33900000000006,
"QED": 0.5327817395393784
} | C17H13N7O | ['[8*]CC', '[9*]n1ccc2c(nnc3nc([14*])nn32)c1=O', '[16*]c1ccc2cc[nH]c2c1'] | [['[8*]CC', '[9*]n1ccc2c(nnc3nc([14*])nn32)c1=O', ['8', '14']], ['[9*]n1ccc2c(nnc3nc([14*])nn32)c1=O', '[16*]c1ccc2cc[nH]c2c1', ['9', '16']]] |
CCCCCNc1oc(-c2cccc3ccccc23)nc1C#N | {
"ESOL (logS)": -8.973567600000003,
"LogP": 4.968580000000004,
"Molecular Weight": 305.3810000000001,
"QED": 0.6531274289692377
} | C19H19N3O | ['[4*]CCCCC', '[5*]N[5*]', '[14*]c1nc(C#N)c([14*])o1', '[16*]c1cccc2ccccc12'] | [['[4*]CCCCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc(C#N)c([14*])o1', ['5', '14']], ['[14*]c1nc(C#N)c([14*])o1', '[16*]c1cccc2ccccc12', ['14', '16']]] |
CCCCCCNC(=O)N1CCCN(S(C)(=O)=O)CC1 | {
"ESOL (logS)": -6.693220800000001,
"LogP": 1.2436000000000005,
"Molecular Weight": 305.4440000000001,
"QED": 0.7507480672133968
} | C13H27N3O3S | ['[4*]CCCCCC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCN([5*])CC1', '[12*]S(C)(=O)=O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[4*]CCCCCC', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCN([5*])CC1', '[12*]S(C)(=O)=O', ['5', '12']]] |
CN(c1ccc(Br)cc1)S(=O)(=O)c1cccc(C(=O)Nc2ncc(Cl)s2)c1 | {
"ESOL (logS)": -9.083092,
"LogP": 4.636400000000001,
"Molecular Weight": 486.8000000000002,
"QED": 0.5698284536259982
} | C17H13BrClN3O3S2 | ['[5*]N([5*])C', '[16*]c1ccc(Br)cc1', '[12*]S(=O)(=O)c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ncc(Cl)s1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[5*]N[5*]', '[14*]c1ncc(Cl)s1', ['5', '14']], ['[5*]N([5*])C', '[16*]c1ccc(Br)cc1', ['5', '16']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', ['6', '16']]] |
Cc1cnc(C(=O)Oc2c(Cl)cccc2Cl)cn1 | {
"ESOL (logS)": -4.8972494000000015,
"LogP": 3.311020000000002,
"Molecular Weight": 283.114,
"QED": 0.6264036734204932
} | C12H8Cl2N2O2 | ['[14*]c1cnc(C)cn1', '[1*]C([6*])=O', '[3*]O[3*]', '[16*]c1c(Cl)cccc1Cl'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1c(Cl)cccc1Cl', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1cnc(C)cn1', ['6', '14']]] |
Cc1ccc(CC(C)NC(=O)N2CCNC(=O)CC2)c(C)c1 | {
"ESOL (logS)": -4.7896594,
"LogP": 1.7659399999999996,
"Molecular Weight": 303.40600000000006,
"QED": 0.8937091771542217
} | C17H25N3O2 | ['[16*]c1ccc(C)cc1C', '[4*]C(C)C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCNC(=O)CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCNC(=O)CC1', ['1', '5']], ['[4*]C(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C[8*]', '[16*]c1ccc(C)cc1C', ['8', '16']]] |
COc1cc(CN2CCO[C@H](C)[C@@H]2C)c(Br)cc1O | {
"ESOL (logS)": -5.524051400000001,
"LogP": 2.7725000000000013,
"Molecular Weight": 330.22200000000004,
"QED": 0.9254006718314652
} | C14H20BrNO3 | ['[3*]OC', '[16*]c1cc([16*])c(Br)cc1O', '[4*]C[8*]', '[5*]N1CCO[C@H](C)[C@@H]1C'] | [['[3*]OC', '[16*]c1cc([16*])c(Br)cc1O', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCO[C@H](C)[C@@H]1C', ['4', '5']], ['[4*]C[8*]', '[16*]c1cc([16*])c(Br)cc1O', ['8', '16']]] |
C[C@@H](NC(=O)/C(C#N)=C/c1ccc(N(C)C)c(Br)c1)c1ccccc1 | {
"ESOL (logS)": -8.454157200000001,
"LogP": 4.299480000000003,
"Molecular Weight": 398.30400000000003,
"QED": 0.603707850249611
} | C20H20BrN3O | ['[4*][C@@H]([8*])C', '[5*]N[5*]', '[1*]C(=O)C(=[7*])C#N', '[7*]=Cc1ccc([16*])c(Br)c1', '[5*]N(C)C', '[16*]c1ccccc1'] | [['[1*]C(=O)C(=[7*])C#N', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N(C)C', '[7*]=Cc1ccc([16*])c(Br)c1', ['5', '16']], ['[1*]C(=O)C(=[7*])C#N', '[7*]=Cc1ccc([16*])c(Br)c1', ['7', '7']], ['[4*][C@@H]([8*])C', '[16*]c1ccccc1', ['8', '16']]] |
CN1CCN(c2ccc3ccc(C(=O)N4CCCO4)cn23)CC1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -4.838345200000001,
"LogP": 2.1018999999999997,
"Molecular Weight": 428.4110000000001,
"QED": 0.7896851463408985
} | C19H23F3N4O4 | ['[5*]N1CCN(C)CC1', '[14*]c1ccc2ccc([16*])cn12', '[6*]C(=O)N1CCCO1', 'O=C(O)C(F)(F)F'] | [['[5*]N1CCN(C)CC1', '[14*]c1ccc2ccc([16*])cn12', ['5', '14']], ['[6*]C(=O)N1CCCO1', '[14*]c1ccc2ccc([16*])cn12', ['6', '16']]] |
Cc1ccc(C)c(OCCC(=O)NCC(C)(C)N2CCOCC2)c1 | {
"ESOL (logS)": -8.2122362,
"LogP": 2.29934,
"Molecular Weight": 334.46000000000015,
"QED": 0.831210867718044
} | C19H30N2O3 | ['[16*]c1cc(C)ccc1C', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[4*]CC([4*])(C)C', '[5*]N1CCOCC1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(C)ccc1C', ['3', '16']], ['[4*]CC([4*])(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])(C)C', '[5*]N1CCOCC1', ['4', '5']]] |
COc1cc(C)c(C(C)NC(=O)NCCO)cc1OC | {
"ESOL (logS)": -6.4282816,
"LogP": 1.36472,
"Molecular Weight": 282.34000000000003,
"QED": 0.7358697765720575
} | C14H22N2O4 | ['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCO', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[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*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[16*]c1cc([16*])c(... |
CCOc1ccc(-c2nc(C)nc(N)n2)cc1NC(C)=O | {
"ESOL (logS)": -5.1787842,
"LogP": 1.7863199999999997,
"Molecular Weight": 287.32300000000004,
"QED": 0.888165480928978
} | C14H17N5O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[14*]c1nc(C)nc(N)n1', '[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*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[14*]c1nc(C)nc(N)n1', '[16*]c1ccc([16*])c([16*])c1', ['14', '16']]] |
CC(CCc1ccccc1)NC(=O)N1CCOCC1 | {
"ESOL (logS)": -5.5197736,
"LogP": 2.0495,
"Molecular Weight": 262.35299999999995,
"QED": 0.9020067189412692
} | C15H22N2O2 | ['[4*]C(C)CC[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCOCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[4*]C(C)CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(CN1CSCC1=O)OCC(=O)c1c(-c2ccccc2)[nH]c2ccccc12 | {
"ESOL (logS)": -8.2786334,
"LogP": 3.093700000000002,
"Molecular Weight": 394.45200000000006,
"QED": 0.5133847422869545
} | C21H18N2O4S | ['[1*]C(=O)C[8*]', '[10*]N1CSCC1=O', '[3*]O[3*]', '[4*]CC([6*])=O', '[14*]c1[nH]c2ccccc2c1[16*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[4*]CC([6*])=O', '[14*]c1[nH]c2ccccc2c1[16*]', ['6', '16']], ['[1*]C(=O)C[8*]', '[10*]N1CSCC1=O', ['8', '10']], ['[14*]c1[nH]c2ccccc2c1[16*]', '[16*]c1ccccc1', ['14', '16']]] |
CC(=O)c1ccc(S(=O)(=O)NCc2ccc(Cl)cc2)cc1 | {
"ESOL (logS)": -7.186859200000001,
"LogP": 3.0211000000000015,
"Molecular Weight": 323.801,
"QED": 0.8602202001480282
} | C15H14ClNO3S | ['[6*]C(C)=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[4*]C[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*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
CCN(CCC(=O)OC)S(=O)(=O)c1c(C)c(C)cc(C)c1C | {
"ESOL (logS)": -7.6173726,
"LogP": 2.4939800000000005,
"Molecular Weight": 327.4460000000001,
"QED": 0.7531448664338961
} | C16H25NO4S | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(=O)CC[4*]', '[3*]OC', '[12*]S(=O)(=O)c1c(C)c(C)cc(C)c1C'] | [['[1*]C(=O)CC[4*]', '[3*]OC', ['1', '3']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1c(C)c(C)cc(C)c1C', ['5', '12']]] |
COc1ccc2c(c1)C=C1C(=O)N(c3ccc(C)cc3)N=C1CO2 | {
"ESOL (logS)": -5.046956200000002,
"LogP": 3.182220000000002,
"Molecular Weight": 320.34800000000007,
"QED": 0.8537465849290653
} | C19H16N2O3 | ['[3*]OC', '[10*]N1N=C2COc3ccc([16*])cc3C=C2C1=O', '[16*]c1ccc(C)cc1'] | [['[3*]OC', '[10*]N1N=C2COc3ccc([16*])cc3C=C2C1=O', ['3', '16']], ['[10*]N1N=C2COc3ccc([16*])cc3C=C2C1=O', '[16*]c1ccc(C)cc1', ['10', '16']]] |
COc1ccc(OCC(=O)N2CCC(Cn3cccn3)CC2)cc1 | {
"ESOL (logS)": -7.384138999999999,
"LogP": 2.2093,
"Molecular Weight": 329.4000000000001,
"QED": 0.8152327411619589
} | C18H23N3O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', '[8*]C[8*]', '[9*]n1cccn1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]C[8*]', '[9*]n1cccn1', ['8', '9']], ['[8*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
Cc1ccc(S(=O)(=O)NCCCn2cccn2)cc1F | {
"ESOL (logS)": -6.8641096,
"LogP": 1.6992200000000002,
"Molecular Weight": 297.355,
"QED": 0.8254289571949591
} | C13H16FN3O2S | ['[12*]S(=O)(=O)c1ccc(C)c(F)c1', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1cccn1'] | [['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)c(F)c1', ['5', '12']], ['[4*]CCC[8*]', '[9*]n1cccn1', ['8', '9']]] |
CO[C@@H]1[C@@H](N)[C@@H](O)[C@H](Oc2ccc3cc(NC(=O)c4ccccc4)c(=O)oc3c2Cl)OC1(C)C | {
"ESOL (logS)": -7.682156800000001,
"LogP": 2.9156000000000004,
"Molecular Weight": 488.92400000000026,
"QED": 0.4667065378889663
} | C24H25ClN2O7 | ['[3*]OC', '[13*][C@@H]1OC(C)(C)[C@H]([15*])[C@@H](N)[C@H]1O', '[3*]O[3*]', '[16*]c1ccc2cc([16*])c(=O)oc2c1Cl', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[13*][C@@H]1OC(C)(C)[C@H]([15*])[C@@H](N)[C@H]1O', ['3', '13']], ['[3*]OC', '[13*][C@@H]1OC(C)(C)[C@H]([15*])[C@@H](N)[C@H]1O', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc2cc([16*])c(=O)oc2c1Cl', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc2cc([16*])c(=O)oc2c1Cl', ['5'... |
CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(N[C@H]3CC[C@H](C)CC3)c2)[nH]1 | {
"ESOL (logS)": -9.376406000000003,
"LogP": 5.990300000000004,
"Molecular Weight": 396.5350000000002,
"QED": 0.5201741055190048
} | C22H25FN4S | ['[11*]SC', '[14*]c1nc([14*])c([14*])[nH]1', '[16*]c1ccc(F)cc1', '[14*]c1cc([16*])ccn1', '[5*]N[5*]', '[15*][C@H]1CC[C@H](C)CC1'] | [['[5*]N[5*]', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[5*]N[5*]', '[15*][C@H]1CC[C@H](C)CC1', ['5', '15']], ['[11*]SC', '[14*]c1nc([14*])c([14*])[nH]1', ['11', '14']], ['[14*]c1nc([14*])c([14*])[nH]1', '[16*]c1ccc(F)cc1', ['14', '16']], ['[14*]c1nc([14*])c([14*])[nH]1', '[14*]c1cc([16*])ccn1', ['14', '16']]] |
Cc1ccccc1OCC(=O)Nc1ccc(Cl)cc1N | {
"ESOL (logS)": -6.3189656,
"LogP": 3.24812,
"Molecular Weight": 290.75000000000006,
"QED": 0.8496737666652173
} | C15H15ClN2O2 | ['[16*]c1ccccc1C', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1N'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1C', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1N', ['5', '16']]] |
CCOc1cc(CNCCSc2nnnn2-c2ccccc2)cc(Cl)c1OC | {
"ESOL (logS)": -11.520702600000002,
"LogP": 3.6049000000000024,
"Molecular Weight": 419.9380000000001,
"QED": 0.3971508400308837
} | C19H22ClN5O2S | ['[4*]CC', '[3*]O[3*]', '[16*]c1cc([16*])c([16*])c(Cl)c1', '[4*]C[8*]', '[5*]N[5*]', '[4*]CC[4*]', '[11*]S[11*]', '[9*]n1nnnc1[14*]', '[16*]c1ccccc1', '[3*]OC'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc([16*])c([16*])c(Cl)c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c(Cl)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1cc([16*])c([... |
CNC(=O)Nc1cc(Oc2cncc(C)c2)c(-c2ccc(OC[C@@H](C)O)nc2)cn1 | {
"ESOL (logS)": -8.8832038,
"LogP": 3.150220000000001,
"Molecular Weight": 409.44600000000014,
"QED": 0.5484043813185937
} | C21H23N5O4 | ['[5*]NC', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1cc([16*])c([16*])cn1', '[3*]O[3*]', '[16*]c1cncc(C)c1', '[14*]c1ccc([16*])cn1', '[3*]O[3*]', '[4*]C[C@@H](C)O'] | [['[1*]C([1*])=O', '[5*]NC', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[C@@H](C)O', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[3*]O[3*]', '[14*]c1cc([16*])c([16*])cn1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cncc(C)c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc([16*... |
CC1CN(CCS(=O)(=O)c2ccccc2)c2ccccc21 | {
"ESOL (logS)": -6.413668200000002,
"LogP": 3.0840000000000014,
"Molecular Weight": 301.41100000000006,
"QED": 0.8706610963705758
} | C17H19NO2S | ['[5*]N1CC(C)c2ccccc21', '[4*]CCS(=O)(=O)c1ccccc1'] | [['[4*]CCS(=O)(=O)c1ccccc1', '[5*]N1CC(C)c2ccccc21', ['4', '5']]] |
COc1ccc(C2C3CSCN3C3(C(=O)Nc4ccccc43)C23Cc2cc(OC)c(OC)cc2C3=O)cc1OC | {
"ESOL (logS)": -9.223310200000004,
"LogP": 4.4661000000000035,
"Molecular Weight": 558.6560000000003,
"QED": 0.49130652290274307
} | C31H30N2O6S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[15*]C1C2CSCN2C2(C(=O)Nc3ccccc32)C12Cc1cc([16*])c([16*])cc1C2=O', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[15*]C1C2CSCN2C2(C(=O)Nc3ccccc32)C12Cc1cc([16*])c([16*])cc1C2=O', ['3', '16']], ['[3*]OC', '[15*]C1C2CSCN2C2(C(=O)Nc3ccccc32)C12Cc1cc([16*])c([16*])cc1C2=O', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[15*]C1C2CSCN2C2(C(=O... |
C#CCC(OC(=O)Cn1c(=O)[nH]c2ccccc2c1=O)c1ccccn1 | {
"ESOL (logS)": -6.121283200000001,
"LogP": 1.3925999999999996,
"Molecular Weight": 349.34600000000006,
"QED": 0.554880630250657
} | C19H15N3O4 | ['[4*]C([8*])CC#C', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[9*]n1c(=O)[nH]c2ccccc2c1=O', '[14*]c1ccccn1'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C([8*])CC#C', ['3', '4']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)[nH]c2ccccc2c1=O', ['8', '9']], ['[4*]C([8*])CC#C', '[14*]c1ccccn1', ['8', '14']]] |
Cc1ccc(F)cc1-c1cc2cnc(NC(=O)C3CC3)cc2c(-c2ccnn2C)n1 | {
"ESOL (logS)": -7.7237506000000025,
"LogP": 4.493320000000003,
"Molecular Weight": 401.44500000000016,
"QED": 0.546732921460431
} | C23H20FN5O | ['[16*]c1cc(F)ccc1C', '[14*]c1cc2c([14*])nc([14*])cc2cn1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1', '[14*]c1ccnn1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc2c([14*])nc([14*])cc2cn1', ['5', '14']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[14*]c1cc2c([14*])nc([14*])cc2cn1', '[14*]c1ccnn1C', ['14', '14']], ['[14*]c1cc2c([14*])nc([14*])cc2cn1', '[16*]c1cc(F)ccc1C', ['14', '16']]] |
CC(=O)C1=NN(c2ccccc2)C2C3N(c4ccccc4)N=C(C(C)=O)N3c3ccccc3N12 | {
"ESOL (logS)": -7.465790400000002,
"LogP": 3.8106000000000027,
"Molecular Weight": 450.50200000000024,
"QED": 0.6020613835385724
} | C26H22N6O2 | ['CC(=O)C1=NN(c2ccccc2)C2C3N(c4ccccc4)N=C(C(C)=O)N3c3ccccc3N12'] | [] |
OCC1(Cc2ccccc2)CCN(Cc2ccc(C(F)(F)F)cc2)CC1 | {
"ESOL (logS)": -8.444460600000003,
"LogP": 4.522600000000004,
"Molecular Weight": 363.423,
"QED": 0.8441212097822006
} | C21H24F3NO | ['[8*]CO', '[5*]N1CCC([15*])([15*])CC1', '[8*]C[8*]', '[16*]c1ccccc1', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[4*]C[8*]', '[5*]N1CCC([15*])([15*])CC1', ['4', '5']], ['[8*]CO', '[5*]N1CCC([15*])([15*])CC1', ['8', '15']], ['[8*]C[8*]', '[5*]N1CCC([15*])([15*])CC1', ['8', '15']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']... |
Cc1ccc2nc(COC(=O)C3CC3)cc(=O)n2c1 | {
"ESOL (logS)": -4.248672999999999,
"LogP": 1.4561199999999999,
"Molecular Weight": 258.277,
"QED": 0.7818371668978554
} | C14H14N2O3 | ['[14*]c1cc(=O)n2cc(C)ccc2n1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[4*]C[8*]', '[14*]c1cc(=O)n2cc(C)ccc2n1', ['8', '14']]] |
CCC(=O)N1CCc2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnn(C)c6)cc5c43)cc21 | {
"ESOL (logS)": -7.1212418000000035,
"LogP": 4.238500000000004,
"Molecular Weight": 449.5140000000002,
"QED": 0.38640886206744895
} | C27H23N5O2 | ['[1*]C(=O)CC', '[5*]N1CCc2ccc([16*])cc21', '[9*]n1c(=O)ccc2cnc3ccc([16*])cc3c21', '[16*]c1cnn(C)c1'] | [['[1*]C(=O)CC', '[5*]N1CCc2ccc([16*])cc21', ['1', '5']], ['[9*]n1c(=O)ccc2cnc3ccc([16*])cc3c21', '[5*]N1CCc2ccc([16*])cc21', ['9', '16']], ['[9*]n1c(=O)ccc2cnc3ccc([16*])cc3c21', '[16*]c1cnn(C)c1', ['16', '16']]] |
CC(C)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1 | {
"ESOL (logS)": -5.5579418,
"LogP": 1.9597999999999995,
"Molecular Weight": 288.269,
"QED": 0.889509111967222
} | C13H15F3N2O2 | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CCN1C(=O)c2nc(Cc3ccccc3)n(Cc3ccccc3)c2N2C[C@@H](Cc3ccccc3)N=C12 | {
"ESOL (logS)": -10.653371200000004,
"LogP": 4.785200000000005,
"Molecular Weight": 475.59600000000023,
"QED": 0.3864123131174731
} | C30H29N5O | ['[8*]CC', '[9*]n1c([14*])nc2c1N1C[C@@H]([13*])N=C1N([10*])C2=O', '[8*]C[8*]', '[16*]c1ccccc1', '[8*]C[8*]', '[16*]c1ccccc1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[9*]n1c([14*])nc2c1N1C[C@@H]([13*])N=C1N([10*])C2=O', ['8', '9']], ['[8*]CC', '[9*]n1c([14*])nc2c1N1C[C@@H]([13*])N=C1N([10*])C2=O', ['8', '10']], ['[8*]C[8*]', '[9*]n1c([14*])nc2c1N1C[C@@H]([13*])N=C1N([10*])C2=O', ['8', '13']], ['[8*]C[8*]', '[9*]n1c([14*])nc2c1N1C[C@@H]([13*])N=C1N([10*])C2=O', ['8',... |
Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2CC(=O)NCCC(C)C | {
"ESOL (logS)": -6.7673044,
"LogP": 2.22452,
"Molecular Weight": 358.3640000000001,
"QED": 0.8911341468525897
} | C16H21F3N4O2 | ['[9*]n1c(=O)cc([16*])c2c(C)nn(C)c21', '[8*]C(F)(F)F', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]CCC(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)cc([16*])c2c(C)nn(C)c21', ['8', '9']], ['[8*]C(F)(F)F', '[9*]n1c(=O)cc([16*])c2c(C)nn(C)c21', ['8', '16']]] |
Cc1ccc(Oc2cn(C)c(=O)c(Nc3ccccc3)n2)c(C)c1 | {
"ESOL (logS)": -6.8743712000000015,
"LogP": 3.933040000000002,
"Molecular Weight": 321.38000000000005,
"QED": 0.7907573440873934
} | C19H19N3O2 | ['[16*]c1ccc(C)cc1C', '[3*]O[3*]', '[14*]c1cn(C)c(=O)c([14*])n1', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[14*]c1cn(C)c(=O)c([14*])n1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1C', ['3', '16']], ['[5*]N[5*]', '[14*]c1cn(C)c(=O)c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']]] |
Nc1cccc(C(=O)OCC(=O)Nc2ccncc2)c1 | {
"ESOL (logS)": -4.939270199999999,
"LogP": 1.4592999999999998,
"Molecular Weight": 271.276,
"QED": 0.6481515968065613
} | C14H13N3O3 | ['[16*]c1cccc(N)c1', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccncc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(N)c1', ['6', '16']]] |
O=C(Nc1nnc(SCC(=O)N2CCCCC2)s1)c1ccccc1F | {
"ESOL (logS)": -7.348397000000001,
"LogP": 3.0341000000000014,
"Molecular Weight": 380.46999999999997,
"QED": 0.6374142000646422
} | C16H17FN4O2S2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N1CCCCC1', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCCC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1F', ['6', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])s1', ['11', '14']]] |
CS(=O)(=O)c1ccc(NC(=O)c2cc(Cl)ccn2)cc1 | {
"ESOL (logS)": -5.1629284,
"LogP": 2.3908000000000005,
"Molecular Weight": 310.762,
"QED": 0.9440899666300331
} | C13H11ClN2O3S | ['[16*]c1ccc(S(C)(=O)=O)cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc(Cl)ccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(S(C)(=O)=O)cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc(Cl)ccn1', ['6', '14']]] |
Cc1ccc(NC(=O)c2ccc(N3CCCC3=O)cc2)cc1 | {
"ESOL (logS)": -5.812690400000001,
"LogP": 3.3741200000000022,
"Molecular Weight": 294.354,
"QED": 0.9431626256340369
} | C18H18N2O2 | ['[16*]c1ccc(C)cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[10*]N1CCCC1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[10*]N1CCCC1=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
O=C(Cc1noc(C(=O)NC2CC2)n1)Nc1ccc(F)cc1F | {
"ESOL (logS)": -5.971436199999999,
"LogP": 1.4211999999999996,
"Molecular Weight": 322.271,
"QED": 0.8675537672052317
} | C14H12F2N4O3 | ['[1*]C(=O)C[8*]', '[14*]c1noc([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1', '[5*]N[5*]', '[16*]c1ccc(F)cc1F'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1F', ['5', '16']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1noc([14*])n1', ['6', '14']], ['[1*]C(=O)C[8*]', '[14*]c1noc([14*])n1', ['8', '14']]] |
CC(OCC1CCCO1)C(=O)Nc1cc(C#N)ccc1OC(F)F | {
"ESOL (logS)": -8.423857600000002,
"LogP": 2.6822800000000004,
"Molecular Weight": 340.326,
"QED": 0.8252913703490887
} | C16H18F2N2O4 | ['[1*]C(=O)C([4*])C', '[3*]O[3*]', '[4*]C[8*]', '[13*]C1CCCO1', '[5*]N[5*]', '[16*]c1ccc(C#N)cc1[16*]', '[3*]OC(F)F'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC(F)F', '[16*]c1ccc(C#N)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(C#N)cc1[16*]', ['5', '16']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']]] |
COCCCSc1nnc(N2CCCC2)n1C1CC1 | {
"ESOL (logS)": -7.850294600000001,
"LogP": 2.3418,
"Molecular Weight": 282.41300000000007,
"QED": 0.5671056841621089
} | C13H22N4OS | ['[3*]OC', '[4*]CCC[4*]', '[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', '[5*]N1CCCC1', '[15*]C1CC1'] | [['[3*]OC', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N1CCCC1', '[9*]n1c([14*])nnc1[14*]', ['5', '14']], ['[9*]n1c([14*])nnc1[14*]', '[15*]C1CC1', ['9', '15']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']]] |
Nc1nc(CC(=O)N2CCCC(CCc3cccc(F)c3)C2)cc(=O)[nH]1 | {
"ESOL (logS)": -6.566398400000001,
"LogP": 1.9050999999999996,
"Molecular Weight": 358.41700000000003,
"QED": 0.8538775795467454
} | C19H23FN4O2 | ['[14*]c1cc(=O)[nH]c(N)n1', '[1*]C(=O)C[8*]', '[5*]N1CCCC([15*])C1', '[8*]CC[8*]', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C(=O)C[8*]', '[14*]c1cc(=O)[nH]c(N)n1', ['8', '14']], ['[8*]CC[8*]', '[5*]N1CCCC([15*])C1', ['8', '15']], ['[8*]CC[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
CNC(=O)NCC(=O)Nc1cccc(OCc2ccc(F)cc2)c1 | {
"ESOL (logS)": -7.3698374,
"LogP": 2.2721999999999998,
"Molecular Weight": 331.34700000000004,
"QED": 0.7596032182837688
} | C17H18FN3O3 | ['[5*]NC', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([1*])=O', '[5*]NC', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ... |
O=C(Cn1cccn1)N1CCCCC1c1cc[nH]n1 | {
"ESOL (logS)": -4.194540599999999,
"LogP": 1.3599999999999999,
"Molecular Weight": 259.31299999999993,
"QED": 0.9046468856174147
} | C13H17N5O | ['[1*]C(=O)C[8*]', '[9*]n1cccn1', '[5*]N1CCCCC1[13*]', '[14*]c1cc[nH]n1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCCC1[13*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[9*]n1cccn1', ['8', '9']], ['[5*]N1CCCCC1[13*]', '[14*]c1cc[nH]n1', ['13', '14']]] |
Oc1ccc(/C(Cc2ccc(F)cc2)=N\c2ccc(Br)cc2)c(O)c1 | {
"ESOL (logS)": -8.330158400000002,
"LogP": 5.362900000000004,
"Molecular Weight": 400.24700000000007,
"QED": 0.5794503844159181
} | C20H15BrFNO2 | ['[8*]C/C(=N/c1ccc(Br)cc1)c1ccc(O)cc1O', '[16*]c1ccc(F)cc1'] | [['[8*]C/C(=N/c1ccc(Br)cc1)c1ccc(O)cc1O', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CC(=O)c1ccc(NC(=O)C2CCCN(CC(F)(F)F)C2)cc1 | {
"ESOL (logS)": -6.525930800000001,
"LogP": 3.102000000000002,
"Molecular Weight": 328.33399999999995,
"QED": 0.8642271313292555
} | C16H19F3N2O2 | ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[4*]CC(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(F)(F)F', '[5*]N1CCCC([15*])C1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
OSc1[nH]cnc2ncnc1-2 | {
"ESOL (logS)": -1.7085701999999998,
"LogP": 0.8695999999999999,
"Molecular Weight": 168.18099999999998,
"QED": 0.48781365514628794
} | C5H4N4OS | ['[11*]SO', '[14*]c1[nH]cnc2ncnc1-2'] | [['[11*]SO', '[14*]c1[nH]cnc2ncnc1-2', ['11', '14']]] |
COc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c3cnc(NCc4ccncc4)nc32)c1 | {
"ESOL (logS)": -9.840092200000003,
"LogP": 3.924400000000002,
"Molecular Weight": 474.4710000000002,
"QED": 0.3848208013381821
} | C25H20F2N6O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[9*]n1c(=O)n([9*])c2nc([14*])ncc21', '[8*]C[8*]', '[16*]c1c(F)cccc1F', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccncc1'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1c(=O)n([9*])c2nc([14*])ncc21', ['5', '14']], ['[8*]C[8*]', '[9*]n1c(=O)n([9*])c2nc([14*])ncc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1c(F)cccc1F', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']], ['[9*... |
Cn1c(C(=O)N2CCC(O)=C3N=C(N)N=C32)cc(Br)c1Br | {
"ESOL (logS)": -3.8299901999999992,
"LogP": 1.8924,
"Molecular Weight": 417.061,
"QED": 0.7309979138330727
} | C12H11Br2N5O2 | ['[14*]c1cc(Br)c(Br)n1C', '[1*]C([6*])=O', '[5*]N1CCC(O)=C2N=C(N)N=C21'] | [['[1*]C([6*])=O', '[5*]N1CCC(O)=C2N=C(N)N=C21', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc(Br)c(Br)n1C', ['6', '14']]] |
O=S(=O)(NCCCNc1nccc(-n2ccc3cccnc32)n1)c1ccc(Br)cc1 | {
"ESOL (logS)": -10.303629600000002,
"LogP": 3.358500000000002,
"Molecular Weight": 487.38300000000015,
"QED": 0.36989845065485494
} | C20H19BrN6O2S | ['[12*]S(=O)(=O)c1ccc(Br)cc1', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[9*]n1ccc2cccnc21'] | [['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Br)cc1', ['5', '12']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[9*]n1ccc2cccnc21', '[14*]c1ccnc([14*])n1', ['9', '14']]] |
O=C(NCc1cccc(O)c1)OCc1ccccc1 | {
"ESOL (logS)": -5.8409098,
"LogP": 2.818600000000001,
"Molecular Weight": 257.289,
"QED": 0.8850461850291769
} | C15H15NO3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(O)c1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[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']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc(O)c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(Cc1csc(-c2ccco2)n1)N1CCN(c2cnccn2)CC1 | {
"ESOL (logS)": -5.8547946,
"LogP": 2.0843999999999996,
"Molecular Weight": 355.4230000000001,
"QED": 0.7132540552083307
} | C17H17N5O2S | ['[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', '[14*]c1ccco1', '[5*]N1CCN([5*])CC1', '[14*]c1cnccn1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1cnccn1', ['5', '14']], ['[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[14*]c1ccco1', ['14', '14']]] |
COc1ccc(-c2nc3sc(C)c(C)c3c(=O)[nH]2)cc1OC | {
"ESOL (logS)": -5.695521600000001,
"LogP": 3.2856400000000017,
"Molecular Weight": 316.382,
"QED": 0.8051253843636108
} | C16H16N2O3S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[14*]c1nc2sc(C)c(C)c2c(=O)[nH]1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[14*]c1nc2sc(C)c(C)c2c(=O)[nH]1', '[16*]c1ccc([16*])c([16*])c1', ['14', '16']]] |
CCN(Cc1ccoc1)Cc1nc(COC)no1 | {
"ESOL (logS)": -7.335566199999999,
"LogP": 1.8311,
"Molecular Weight": 251.28599999999994,
"QED": 0.7476660115310216
} | C12H17N3O3 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccoc1', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[3*]OC'] | [['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccoc1', ['8', '16']]] |
COc1ccc(-c2nc(C(=O)N/N=C/c3ccccc3)cc3c4ccccc4n(C)c23)cc1 | {
"ESOL (logS)": -9.092473800000004,
"LogP": 5.166000000000004,
"Molecular Weight": 434.4990000000002,
"QED": 0.3066443764133628
} | C27H22N4O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1cc2c3ccccc3n(C)c2c([14*])n1', '[6*]C(=O)N/N=C/c1ccccc1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C(=O)N/N=C/c1ccccc1', '[14*]c1cc2c3ccccc3n(C)c2c([14*])n1', ['6', '14']], ['[14*]c1cc2c3ccccc3n(C)c2c([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CCOC(=O)C1CCN(C(=O)CCn2c(=O)c3cccn3c3cccnc32)CC1 | {
"ESOL (logS)": -6.6958014,
"LogP": 1.8409999999999984,
"Molecular Weight": 396.4470000000001,
"QED": 0.6145235770252564
} | C21H24N4O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C(=O)CC[8*]', '[9*]n1c(=O)c2cccn2c2cccnc21'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CC[8*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[1*]C(=O)CC[8*]', '[9*]n1c(=O)c2cccn2c2cccnc21', ['8', '9']]] |
CC(C)(C)c1ccc(C(=O)c2ccn(CC(=O)O)c2)cc1 | {
"ESOL (logS)": -6.2588826000000015,
"LogP": 3.1012000000000013,
"Molecular Weight": 285.34299999999996,
"QED": 0.8780721501622826
} | C17H19NO3 | ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', '[6*]C([6*])=O', '[9*]n1ccc([16*])c1', '[8*]CC(=O)O'] | [['[6*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C([6*])=O', '[9*]n1ccc([16*])c1', ['6', '16']], ['[8*]CC(=O)O', '[9*]n1ccc([16*])c1', ['8', '9']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=c1cc(N2CCCCC2)oc2c(-c3cc(-c4cncnc4)ccn3)cccc12 | {
"ESOL (logS)": -6.757970800000002,
"LogP": 4.3023000000000025,
"Molecular Weight": 384.4390000000001,
"QED": 0.5243021604952212
} | C23H20N4O2 | ['[14*]c1cc(=O)c2cccc([16*])c2o1', '[5*]N1CCCCC1', '[14*]c1cc([16*])ccn1', '[16*]c1cncnc1'] | [['[5*]N1CCCCC1', '[14*]c1cc(=O)c2cccc([16*])c2o1', ['5', '14']], ['[14*]c1cc([16*])ccn1', '[14*]c1cc(=O)c2cccc([16*])c2o1', ['14', '16']], ['[14*]c1cc([16*])ccn1', '[16*]c1cncnc1', ['16', '16']]] |
COC(=O)c1ccc(CN2CC(c3nc(C)no3)C2)cc1 | {
"ESOL (logS)": -5.2967104,
"LogP": 1.76402,
"Molecular Weight": 287.319,
"QED": 0.7982051839971623
} | C15H17N3O3 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N1CC([15*])C1', '[14*]c1nc(C)no1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]C[8*]', '[5*]N1CC([15*])C1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1nc(C)no1', '[5*]N1CC([15*])C1', ['14', '15']]] |
Cc1cccc(N(C)C(=O)c2cnn(C)c2C(F)F)n1 | {
"ESOL (logS)": -5.0064872,
"LogP": 2.33772,
"Molecular Weight": 280.278,
"QED": 0.8667513565418655
} | C13H14F2N4O | ['[14*]c1cccc(C)n1', '[5*]N([5*])C', '[1*]C([6*])=O', '[14*]c1c([16*])cnn1C', '[8*]C(F)F'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[14*]c1cccc(C)n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1c([16*])cnn1C', ['6', '16']], ['[8*]C(F)F', '[14*]c1c([16*])cnn1C', ['8', '14']]] |
Cc1n[nH]c(-c2cccc(CNC(=O)CCC(C)C)c2)n1 | {
"ESOL (logS)": -7.5100374,
"LogP": 2.8325200000000015,
"Molecular Weight": 286.37899999999996,
"QED": 0.8574704350691849
} | C16H22N4O | ['[14*]c1nc(C)n[nH]1', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)CCC(C)C'] | [['[1*]C(=O)CCC(C)C', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[14*]c1nc(C)n[nH]1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
Nc1n[nH]c(SCC(=O)c2ccc([N+](=O)[O-])cc2)n1 | {
"ESOL (logS)": -5.4777052,
"LogP": 1.2700999999999998,
"Molecular Weight": 279.281,
"QED": 0.3647318044726482
} | C10H9N5O3S | ['[14*]c1nc(N)n[nH]1', '[11*]S[11*]', '[4*]CC([6*])=O', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[16*]c1ccc([N+](=O)[O-])cc1', ['6', '16']], ['[11*]S[11*]', '[14*]c1nc(N)n[nH]1', ['11', '14']]] |
CCOC(=O)[C@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)c3ccccc3NC(=O)[C@@]12C | {
"ESOL (logS)": -5.196827600000001,
"LogP": 2.782400000000001,
"Molecular Weight": 406.43800000000016,
"QED": 0.7755753874802506
} | C23H22N2O5 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[15*][C@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)c3ccccc3NC(=O)[C@@]12C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[15*][C@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)c3ccccc3NC(=O)[C@@]12C', ['6', '15']]] |
Cc1ccc(NC(=O)NC2(C)Cc3ccccc3C2)cn1 | {
"ESOL (logS)": -4.733908400000001,
"LogP": 3.069020000000002,
"Molecular Weight": 281.359,
"QED": 0.8885350187578709
} | C17H19N3O | ['[16*]c1ccc(C)nc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1(C)Cc2ccccc2C1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[15*]C1(C)Cc2ccccc2C1', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)nc1', ['5', '16']]] |
CCOC(=O)C(N)c1nnc2c(-c3ccncc3)ccnn12 | {
"ESOL (logS)": -4.5274932,
"LogP": 0.7492,
"Molecular Weight": 298.30600000000004,
"QED": 0.7077537162184784
} | C14H14N6O2 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C([8*])N', '[14*]c1nnc2c([16*])ccnn12', '[16*]c1ccncc1'] | [['[1*]C(=O)C([8*])N', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C([8*])N', '[14*]c1nnc2c([16*])ccnn12', ['8', '14']], ['[14*]c1nnc2c([16*])ccnn12', '[16*]c1ccncc1', ['16', '16']]] |
CCN(c1cncc(C[NH3+])n1)[C@H](C)COC | {
"ESOL (logS)": -5.3971702,
"LogP": 0.07970000000000077,
"Molecular Weight": 225.31599999999997,
"QED": 0.7443243194623813
} | C11H21N4O+ | ['[4*]CC', '[5*]N([5*])[5*]', '[14*]c1cncc([14*])n1', '[8*]C[NH3+]', '[4*]C[C@H]([4*])C', '[3*]OC'] | [['[3*]OC', '[4*]C[C@H]([4*])C', ['3', '4']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[C@H]([4*])C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1cncc([14*])n1', ['5', '14']], ['[8*]C[NH3+]', '[14*]c1cncc([14*])n1', ['8', '14']]] |
CNC(=O)[C@@H](Cc1c[nH]c2c(-c3ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C)C(=O)OC)cc3OCc3ccccc3)cccc12)NC(=O)OCc1ccccc1 | {
"ESOL (logS)": -19.602626800000003,
"LogP": 6.110900000000005,
"Molecular Weight": 805.9290000000001,
"QED": 0.05797616528252606
} | C45H51N5O9 | ['[5*]NC', '[1*]C(=O)[C@H]([4*])C[8*]', '[16*]c1c[nH]c2c([16*])cccc12', '[16*]c1ccc([16*])c([16*])c1', '[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C', '[3*]OC', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[... | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@H]([4*])C', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]NC', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]... |
COc1ccccc1CNC(=O)c1ccc(C[S+]([O-])c2ccccc2Cl)o1 | {
"ESOL (logS)": -9.827121400000001,
"LogP": 4.179400000000003,
"Molecular Weight": 403.88700000000006,
"QED": 0.6003284415349472
} | C20H18ClNO4S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([14*])o1', '[8*]C[S+]([O-])c1ccccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[8*]C[S+]([O-])c1ccccc1Cl', '[14*]c1ccc([14*])o1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CC(=O)N(C)c1cccc(NC(=O)COc2ccccc2C(C)C)c1 | {
"ESOL (logS)": -8.5270486,
"LogP": 3.8102000000000027,
"Molecular Weight": 340.42300000000006,
"QED": 0.8697474342485296
} | C20H24N2O3 | ['[1*]C(C)=O', '[5*]N([5*])C', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[8*]C(C)C'] | [['[1*]C(C)=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N([5*])C', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]C(C)C', '[16*]c1ccccc1... |
OCc1cn(-c2ccc(NCc3csnn3)cc2)nn1 | {
"ESOL (logS)": -5.4382991999999994,
"LogP": 1.2231999999999996,
"Molecular Weight": 288.336,
"QED": 0.7336537937883766
} | C12H12N6OS | ['[8*]CO', '[9*]n1cc([14*])nn1', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1csnn1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]CO', '[9*]n1cc([14*])nn1', ['8', '14']], ['[4*]C[8*]', '[14*]c1csnn1', ['8', '14']], ['[9*]n1cc([14*])nn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
O=C(O)C(F)(F)F.O=C(c1c(F)cc(Cl)cc1F)C1CCN(c2nc3cnccc3nc2NC2CC2)CC1 | {
"ESOL (logS)": -9.720902400000003,
"LogP": 5.263300000000004,
"Molecular Weight": 557.9069999999999,
"QED": 0.322882325123013
} | C24H21ClF5N5O3 | ['O=C(O)C(F)(F)F', '[6*]C([6*])=O', '[16*]c1c(F)cc(Cl)cc1F', '[5*]N1CCC([15*])CC1', '[14*]c1nc2ccncc2nc1[14*]', '[5*]N[5*]', '[15*]C1CC1'] | [['[5*]N1CCC([15*])CC1', '[14*]c1nc2ccncc2nc1[14*]', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc2ccncc2nc1[14*]', ['5', '14']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[6*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[6*]C([6*])=O', '[16*]c1c(F)cc(Cl)cc1F', ['6', '16']]] |
O=c1[nH]c(Br)nc2[nH]nnc12 | {
"ESOL (logS)": -0.6595186000000001,
"LogP": -0.19630000000000014,
"Molecular Weight": 215.99800000000002,
"QED": 0.5967766695356216
} | C4H2BrN5O | ['O=c1[nH]c(Br)nc2[nH]nnc12'] | [] |
Cc1cc(NC(=O)c2cn3cccnc3n2)c2ncccc2c1 | {
"ESOL (logS)": -4.5926936000000005,
"LogP": 2.8382200000000006,
"Molecular Weight": 303.32500000000005,
"QED": 0.6178204133803261
} | C17H13N5O | ['[16*]c1cc(C)cc2cccnc12', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cn2cccnc2n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(C)cc2cccnc12', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cn2cccnc2n1', ['6', '14']]] |
O=C1C[C@@H](c2ccco2)CC2=Nc3nc4ccccc4n3[C@@H](c3cccnc3)[C@H]12 | {
"ESOL (logS)": -6.106523600000003,
"LogP": 4.462700000000003,
"Molecular Weight": 382.42300000000006,
"QED": 0.5129140424616506
} | C23H18N4O2 | ['[15*][C@@H]1CC(=O)[C@@H]2C(=Nc3nc4ccccc4n3[C@H]2c2cccnc2)C1', '[14*]c1ccco1'] | [['[14*]c1ccco1', '[15*][C@@H]1CC(=O)[C@@H]2C(=Nc3nc4ccccc4n3[C@H]2c2cccnc2)C1', ['14', '15']]] |
CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)C(C)(C)C)CC2)cc1 | {
"ESOL (logS)": -8.4373234,
"LogP": 1.5783,
"Molecular Weight": 486.6120000000003,
"QED": 0.3398959285176846
} | C21H30N2O7S2 | ['[4*]CC#CC', '[3*]O[3*]', '[8*]CS(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCC([15*])([15*])CC1', '[6*]C(=O)NO', '[12*]S(=O)(=O)C(C)(C)C'] | [['[3*]O[3*]', '[4*]CC#CC', ['3', '4']], ['[3*]O[3*]', '[8*]CS(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCC([15*])([15*])CC1', '[12*]S(=O)(=O)C(C)(C)C', ['5', '12']], ['[6*]C(=O)NO', '[5*]N1CCC([15*])([15*])CC1', ['6', '15']], ['[8*]CS(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCC([15*])([15*])CC1', ['8', '15']]] |
CC(=O)c1ccc(S(=O)(=O)c2ccccc2)cc1 | {
"ESOL (logS)": -5.190806800000001,
"LogP": 2.7220000000000013,
"Molecular Weight": 260.31399999999996,
"QED": 0.7972197418029402
} | C14H12O3S | ['[6*]C(C)=O', '[16*]c1ccc(S(=O)(=O)c2ccccc2)cc1'] | [['[6*]C(C)=O', '[16*]c1ccc(S(=O)(=O)c2ccccc2)cc1', ['6', '16']]] |
Cc1n[nH]c2nccc(-c3ccc(NC(=O)NCC(C)C)cc3)c12 | {
"ESOL (logS)": -6.746896600000001,
"LogP": 3.710820000000002,
"Molecular Weight": 323.4000000000001,
"QED": 0.6842074960439084
} | C18H21N5O | ['[16*]c1ccnc2[nH]nc(C)c12', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[16*]c1ccnc2[nH]nc(C)c12', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
Cl.Cl.N=C(N)NCc1cc(CNC(=N)N)cc(OC2CCCCC2)c1 | {
"ESOL (logS)": -7.503290600000001,
"LogP": 2.207839999999999,
"Molecular Weight": 391.34700000000026,
"QED": 0.32673921768643294
} | C16H28Cl2N6O | ['Cl', 'Cl', '[5*]NC(=N)N', '[4*]C[8*]', '[16*]c1cc([16*])cc([16*])c1', '[4*]C[8*]', '[5*]NC(=N)N', '[3*]O[3*]', '[15*]C1CCCCC1'] | [['[3*]O[3*]', '[15*]C1CCCCC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]NC(=N)N', ['4', '5']], ['[4*]C[8*]', '[5*]NC(=N)N', ['4', '5']], ['[4*]C[8*]', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']]] |
O=C(O)C1OC(C(=O)O)C(C(=O)O)C1C(=O)O | {
"ESOL (logS)": -2.6889846,
"LogP": -1.6754,
"Molecular Weight": 248.143,
"QED": 0.4554636506414427
} | C8H8O9 | ['[6*]C(=O)O', '[13*]C1OC([13*])C([15*])C1[15*]', '[6*]C(=O)O', '[6*]C(=O)O', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[13*]C1OC([13*])C([15*])C1[15*]', ['6', '13']], ['[6*]C(=O)O', '[13*]C1OC([13*])C([15*])C1[15*]', ['6', '13']], ['[6*]C(=O)O', '[13*]C1OC([13*])C([15*])C1[15*]', ['6', '15']], ['[6*]C(=O)O', '[13*]C1OC([13*])C([15*])C1[15*]', ['6', '15']]] |
CCN(C(=S)NN=C(c1ccccn1)c1ccccn1)c1ccccc1 | {
"ESOL (logS)": -7.738038800000003,
"LogP": 3.6300000000000026,
"Molecular Weight": 361.4740000000001,
"QED": 0.4272109976810141
} | C20H19N5S | ['[4*]CC', '[5*]N([5*])C(=S)NN=C(c1ccccn1)c1ccccn1', '[16*]c1ccccc1'] | [['[4*]CC', '[5*]N([5*])C(=S)NN=C(c1ccccn1)c1ccccn1', ['4', '5']], ['[5*]N([5*])C(=S)NN=C(c1ccccn1)c1ccccn1', '[16*]c1ccccc1', ['5', '16']]] |
COC(=O)Cc1nc2c(C(F)(F)F)cccn2c1N | {
"ESOL (logS)": -3.6579308000000004,
"LogP": 1.6507999999999998,
"Molecular Weight": 273.21400000000006,
"QED": 0.8445799014630523
} | C11H10F3N3O2 | ['[3*]OC', '[1*]C(=O)C[8*]', '[14*]c1nc2c([16*])cccn2c1N', '[8*]C(F)(F)F'] | [['[1*]C(=O)C[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[8*]', '[14*]c1nc2c([16*])cccn2c1N', ['8', '14']], ['[8*]C(F)(F)F', '[14*]c1nc2c([16*])cccn2c1N', ['8', '16']]] |
CC(=O)Nc1cc(S(=O)(=O)Nc2ccc3c(c2)CCC3)ccc1F | {
"ESOL (logS)": -6.5664418000000015,
"LogP": 3.0736000000000017,
"Molecular Weight": 348.3990000000001,
"QED": 0.8915298137079979
} | C17H17FN2O3S | ['[1*]C(C)=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)c([16*])c1', '[5*]N[5*]', '[16*]c1ccc2c(c1)CCC2'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)c([16*])c1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)CCC2', ['5', '16']]] |
Cc1nc(C)c(-c2ccc3[nH]nc(N)c3c2)s1 | {
"ESOL (logS)": -3.5166298000000005,
"LogP": 2.88544,
"Molecular Weight": 244.32299999999998,
"QED": 0.6912797994308544
} | C12H12N4S | ['[14*]c1sc(C)nc1C', '[16*]c1ccc2[nH]nc(N)c2c1'] | [['[14*]c1sc(C)nc1C', '[16*]c1ccc2[nH]nc(N)c2c1', ['14', '16']]] |
COc1cc(NC(C)CCCN2C(=O)[C@@H](C(C)C)NC23CCCCC3)c2ncccc2c1 | {
"ESOL (logS)": -11.130123200000005,
"LogP": 4.940800000000005,
"Molecular Weight": 438.61600000000027,
"QED": 0.611003361342624
} | C26H38N4O2 | ['[3*]OC', '[16*]c1cc([16*])c2ncccc2c1', '[5*]N[5*]', '[4*]C(C)CCC[8*]', '[10*]N1C(=O)[C@@H]([13*])NC12CCCCC2', '[8*]C(C)C'] | [['[3*]OC', '[16*]c1cc([16*])c2ncccc2c1', ['3', '16']], ['[4*]C(C)CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])c2ncccc2c1', ['5', '16']], ['[4*]C(C)CCC[8*]', '[10*]N1C(=O)[C@@H]([13*])NC12CCCCC2', ['8', '10']], ['[8*]C(C)C', '[10*]N1C(=O)[C@@H]([13*])NC12CCCCC2', ['8', '13']]] |
COC(=O)C(C)NC(=O)OC([C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1ccccc1)S(=O)(=O)O | {
"ESOL (logS)": -14.380953800000004,
"LogP": 1.7644000000000013,
"Molecular Weight": 654.7390000000006,
"QED": 0.11066037331975906
} | C29H42N4O11S | ['[3*]OC', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C([C@@H]([4*])C[8*])S(=O)(=O)O', '[15*][C@@H]1CCNC1=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[15*]C1CCCCC1', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])C', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C([C@@H]([4*])C[8*])S(... |
Cc1cccc(NCC(=O)N/N=C\c2cccc(Oc3ccccc3)c2)c1 | {
"ESOL (logS)": -9.592657400000002,
"LogP": 4.349520000000003,
"Molecular Weight": 359.4290000000001,
"QED": 0.48690459138947956
} | C22H21N3O2 | ['[16*]c1cccc(C)c1', '[5*]N[5*]', '[4*]CC(=O)N/N=C\\c1cccc([16*])c1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC(=O)N/N=C\\c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CC(=O)N/N=C\\c1cccc([16*])c1', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']]] |
CC(C)Oc1ccc(C(=O)Cn2cc(N)cn2)cc1Cl | {
"ESOL (logS)": -6.7222188,
"LogP": 2.7888,
"Molecular Weight": 293.754,
"QED": 0.8606489458350717
} | C14H16ClN3O2 | ['[4*]C(C)C', '[3*]O[3*]', '[16*]c1ccc([16*])c(Cl)c1', '[6*]C(=O)C[8*]', '[9*]n1cc(N)cn1'] | [['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[6*]C(=O)C[8*]', '[16*]c1ccc([16*])c(Cl)c1', ['6', '16']], ['[6*]C(=O)C[8*]', '[9*]n1cc(N)cn1', ['8', '9']]] |
CCCS(=O)(=O)N1CCC2(CCN(c3ncccn3)CC2)CC1 | {
"ESOL (logS)": -5.7648014000000005,
"LogP": 1.8987999999999996,
"Molecular Weight": 338.47700000000015,
"QED": 0.8387084445918881
} | C16H26N4O2S | ['[12*]S(=O)(=O)CCC', '[5*]N1CCC2(CC1)CCN([5*])CC2', '[14*]c1ncccn1'] | [['[5*]N1CCC2(CC1)CCN([5*])CC2', '[12*]S(=O)(=O)CCC', ['5', '12']], ['[5*]N1CCC2(CC1)CCN([5*])CC2', '[14*]c1ncccn1', ['5', '14']]] |
COc1ccc(C(=O)Nc2ccc(C)c(NC(=O)c3cccc(N(C)C)c3)c2)cc1OC | {
"ESOL (logS)": -10.132926200000004,
"LogP": 4.5828200000000034,
"Molecular Weight": 433.5080000000002,
"QED": 0.5700458258029055
} | C25H27N3O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N(C)C', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[5*]N(C... |
CC(C)(C)C(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1 | {
"ESOL (logS)": -8.558740200000003,
"LogP": 4.912900000000005,
"Molecular Weight": 363.4860000000001,
"QED": 0.6027293343685893
} | C21H21N3OS | ['[4*]CC(=O)C(C)(C)C', '[11*]S[11*]', '[14*]c1nnc([14*])c([14*])n1', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[4*]CC(=O)C(C)(C)C', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nnc([14*])c([14*])n1', ['11', '14']], ['[14*]c1nnc([14*])c([14*])n1', '[16*]c1ccccc1', ['14', '16']], ['[14*]c1nnc([14*])c([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
N#Cc1cc(C#N)c(SC(C(=O)NC2CC2)c2ccccc2)nc1N | {
"ESOL (logS)": -6.7654686,
"LogP": 2.5191599999999994,
"Molecular Weight": 349.41900000000004,
"QED": 0.801389146351097
} | C18H15N5OS | ['[14*]c1nc(N)c(C#N)cc1C#N', '[11*]S[11*]', '[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', '[15*]C1CC1', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])[8*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C(=O)C([4*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nc(N)c(C#N)cc1C#N', ['11', '14']]] |
N#Cc1ccc(OCCCS)cc1 | {
"ESOL (logS)": -5.156177600000001,
"LogP": 2.2569800000000004,
"Molecular Weight": 193.27100000000002,
"QED": 0.5874126125476591
} | C10H11NOS | ['[16*]c1ccc(C#N)cc1', '[3*]O[3*]', '[4*]CCCS'] | [['[3*]O[3*]', '[4*]CCCS', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1', ['3', '16']]] |
CCC(Sc1nc2c(sc3ccccc32)c(=O)n1CCc1ccccc1)C(=O)N(CC)CC | {
"ESOL (logS)": -12.601550200000005,
"LogP": 5.593000000000007,
"Molecular Weight": 479.67100000000033,
"QED": 0.23183951087716634
} | C26H29N3O2S2 | ['[1*]C(=O)C([4*])CC', '[11*]S[11*]', '[9*]n1c([14*])nc2c(sc3ccccc32)c1=O', '[8*]CC[8*]', '[16*]c1ccccc1', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC'] | [['[1*]C(=O)C([4*])CC', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C([4*])CC', '[11*]S[11*]', ['4', '11']], ['[8*]CC[8*]', '[9*]n1c([14*])nc2c(sc3ccccc32)c1=O', ['8', '9']], ['[8*]CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]'... |
Cc1cc(C(=O)Nc2ccc(F)c(F)c2F)nn1-c1ccccc1 | {
"ESOL (logS)": -6.275743,
"LogP": 3.8503200000000017,
"Molecular Weight": 331.297,
"QED": 0.7411645479756896
} | C17H12F3N3O | ['[9*]n1nc([14*])cc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(F)c(F)c1F', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c(F)c1F', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1nc([14*])cc1C', ['6', '14']], ['[9*]n1nc([14*])cc1C', '[16*]c1ccccc1', ['9', '16']]] |
O=C1OCC(OCCN2CCCC2)=C1c1ccccc1 | {
"ESOL (logS)": -6.272805399999999,
"LogP": 2.0669,
"Molecular Weight": 273.33199999999994,
"QED": 0.7698570850857595
} | C16H19NO3 | ['[3*]OC1=C(c2ccccc2)C(=O)OC1', '[4*]CC[4*]', '[5*]N1CCCC1'] | [['[3*]OC1=C(c2ccccc2)C(=O)OC1', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N1CCCC1', ['4', '5']]] |
Cc1nn(-c2ccccc2)c(C)c1[N+](=O)[O-] | {
"ESOL (logS)": -3.9131378,
"LogP": 2.3973400000000007,
"Molecular Weight": 217.22799999999995,
"QED": 0.5728124230572226
} | C11H11N3O2 | ['[9*]n1nc(C)c([N+](=O)[O-])c1C', '[16*]c1ccccc1'] | [['[9*]n1nc(C)c([N+](=O)[O-])c1C', '[16*]c1ccccc1', ['9', '16']]] |
C1CCC(C[NH2+][C@H]2CCCC[C@@H]2[C@@H]2CCCC[NH2+]2)CC1 | {
"ESOL (logS)": -5.544124,
"LogP": 1.804800000000001,
"Molecular Weight": 280.5,
"QED": 0.7873605254713725
} | C18H36N2+2 | ['[15*]C1CCCCC1', '[4*]C[8*]', '[5*][NH2+][5*]', '[15*][C@H]1CCCC[C@@H]1[15*]', '[13*][C@@H]1CCCC[NH2+]1'] | [['[4*]C[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[5*][NH2+][5*]', '[15*][C@H]1CCCC[C@@H]1[15*]', ['5', '15']], ['[4*]C[8*]', '[15*]C1CCCCC1', ['8', '15']], ['[13*][C@@H]1CCCC[NH2+]1', '[15*][C@H]1CCCC[C@@H]1[15*]', ['13', '15']]] |
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