smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
C[C@@H]1CCC[C@H](OCC(=O)NCc2[nH+]ccn2C)C1 | {
"ESOL (logS)": -5.589404,
"LogP": 1.050699999999999,
"Molecular Weight": 266.36500000000007,
"QED": 0.8658004404785699
} | C14H24N3O2+ | ['[15*][C@H]1CCC[C@@H](C)C1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1[nH+]ccn1C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[15*][C@H]1CCC[C@@H](C)C1', ['3', '15']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1[nH+]ccn1C', ['8', '14']]] |
COC12[C@@H](COC(N)=O)C3=C(C(O)=C(C)/C(=N\CCO)C3=O)N1C[C@H]1N[C@H]12 | {
"ESOL (logS)": -4.2797360000000015,
"LogP": -1.1876999999999982,
"Molecular Weight": 378.3850000000001,
"QED": 0.3436133803067069
} | C17H22N4O6 | ['[3*]OC', '[15*][C@H]1C2=C(C(O)=C(C)/C(=N\\CCO)C2=O)N2C[C@H]3N[C@H]3C12[15*]', '[4*]C[8*]', '[3*]O[3*]', '[1*]C(N)=O'] | [['[1*]C(N)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[15*][C@H]1C2=C(C(O)=C(C)/C(=N\\CCO)C2=O)N2C[C@H]3N[C@H]3C12[15*]', ['3', '13']], ['[4*]C[8*]', '[15*][C@H]1C2=C(C(O)=C(C)/C(=N\\CCO)C2=O)N2C[C@H]3N[C@H]3C12[15*]', ['8', '15']]] |
C[C@@H]1CCCN1CCc1ccc2nc(-c3csc(-c4cc(Cl)nc(Cl)c4)n3)ccc2c1 | {
"ESOL (logS)": -10.375491200000004,
"LogP": 6.753900000000005,
"Molecular Weight": 469.44100000000014,
"QED": 0.30323338626359325
} | C24H22Cl2N4S | ['[5*]N1CCC[C@H]1C', '[4*]CC[8*]', '[14*]c1ccc2cc([16*])ccc2n1', '[14*]c1csc([14*])n1', '[16*]c1cc(Cl)nc(Cl)c1'] | [['[4*]CC[8*]', '[5*]N1CCC[C@H]1C', ['4', '5']], ['[4*]CC[8*]', '[14*]c1ccc2cc([16*])ccc2n1', ['8', '16']], ['[14*]c1ccc2cc([16*])ccc2n1', '[14*]c1csc([14*])n1', ['14', '14']], ['[14*]c1csc([14*])n1', '[16*]c1cc(Cl)nc(Cl)c1', ['14', '16']]] |
COc1ccccc1N1CCN(C(=O)c2ccc(Nc3ccnc4cc(C(F)(F)F)ccc34)cc2)CC1 | {
"ESOL (logS)": -10.044439600000004,
"LogP": 5.968200000000006,
"Molecular Weight": 506.5280000000002,
"QED": 0.3616280037300652
} | C28H25F3N4O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[16*]c1ccc2c([16*])ccnc2c1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc2c([16*])ccnc2c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '1... |
O=C(NCC1CCCN(c2ncnc3[nH]cnc23)C1)c1ccccc1 | {
"ESOL (logS)": -5.683232800000001,
"LogP": 1.9992999999999992,
"Molecular Weight": 336.3990000000001,
"QED": 0.7608366394931539
} | C18H20N6O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[5*]N1CCCC([15*])C1', '[14*]c1ncnc2[nH]cnc12', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC([15*])C1', '[14*]c1ncnc2[nH]cnc12', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[4*]C[8*]', '[5*]N1CCCC([15*])C1', ['8', '15']]] |
CCOC(=O)C(CC)Cc1ccc(C(=O)NCc2ccccc2OC(F)(F)F)cc1 | {
"ESOL (logS)": -11.722882200000003,
"LogP": 4.647000000000004,
"Molecular Weight": 423.43100000000004,
"QED": 0.5967592699090514
} | C22H24F3NO4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C(C[8*])CC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[3*]OC(F)(F)F'] | [['[1*]C(=O)C(C[8*])CC', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC(F)(F)F', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C(=O)C(C[8*])CC', '[16*]c1ccc([1... |
O=C(O)c1cc(NC(=O)[C@H](Cc2ccccc2F)NC(=O)c2cc3[nH]cnc3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1 | {
"ESOL (logS)": -14.580042200000003,
"LogP": 5.024400000000004,
"Molecular Weight": 681.721,
"QED": 0.12710642149569434
} | C37H36FN5O7 | ['[6*]C(=O)O', '[16*]c1cc([16*])cc([16*])c1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1F', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc2nc[nH]c2cc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C12CC3CC(CC(C3)C1)C2', '[6*]C(=O)O'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']], ['[6*]C(=O)O', '[1... |
O=C(Nc1cccc(Cl)c1)c1ccc(F)c(S(=O)(=O)N2CCN(c3ccccn3)CC2)c1 | {
"ESOL (logS)": -8.380158000000002,
"LogP": 3.6373000000000015,
"Molecular Weight": 474.9450000000002,
"QED": 0.6101737985839694
} | C22H20ClFN4O3S | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc(Cl)c1', '[12*]S(=O)(=O)c1cc([16*])ccc1F', '[5*]N1CCN([5*])CC1', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1cc([16*])ccc1F', ['5', '12']], ['[5*]N1CCN([5*])CC1', '[14*]c1ccccn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cc([16*])ccc1F', ['6', '16']]] |
CCC(CC)SC[C@H](OC(=O)[C@H](C)CS)C(=O)O | {
"ESOL (logS)": -9.4199306,
"LogP": 2.470500000000001,
"Molecular Weight": 294.43800000000005,
"QED": 0.5050747735739017
} | C12H22O4S2 | ['[4*]C(CC)CC', '[11*]S[11*]', '[4*]C[C@H]([4*])C(=O)O', '[3*]O[3*]', '[1*]C(=O)[C@H](C)CS'] | [['[1*]C(=O)[C@H](C)CS', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[C@H]([4*])C(=O)O', ['3', '4']], ['[4*]C(CC)CC', '[11*]S[11*]', ['4', '11']], ['[4*]C[C@H]([4*])C(=O)O', '[11*]S[11*]', ['4', '11']]] |
CN(C)C(=O)N1CCN(C(=O)NCCN(C)c2ccccc2)CC1 | {
"ESOL (logS)": -5.3162112000000015,
"LogP": 1.1316000000000006,
"Molecular Weight": 333.4360000000001,
"QED": 0.898596448383382
} | C17H27N5O2 | ['[5*]N(C)C', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N([5*])C', '[16*]c1ccccc1'] | [['[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']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[16*]c1ccccc1', ['5', ... |
CC(C)CNC(=O)c1c(-c2ccc(COC(=O)c3cc(O)cc(O)c3)cc2)oc2ccccc12 | {
"ESOL (logS)": -10.584781600000003,
"LogP": 5.253800000000005,
"Molecular Weight": 459.4980000000001,
"QED": 0.3256474203614897
} | C27H25NO6 | ['[4*]CC(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1oc2ccccc2c1[16*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cc(O)cc(O)c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1oc2ccccc2c1[16*]', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cc(O)cc(O)c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1'... |
COc1cc(/C=C/C(=O)OCCCCO[N+](=O)[O-])ccc1OC(=O)CCc1ccc(S(N)(=O)=O)cc1 | {
"ESOL (logS)": -14.241889400000002,
"LogP": 2.4257,
"Molecular Weight": 522.5320000000003,
"QED": 0.09684345614353737
} | C23H26N2O10S | ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', '[1*]C(=O)C=[7*]', '[3*]O[3*]', '[4*]CCCC[4*]', '[3*]O[N+](=O)[O-]', '[3*]O[3*]', '[1*]C(=O)CC[8*]', '[16*]c1ccc(S(N)(=O)=O)cc1'] | [['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CC[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCCC[4*]', ['3', '4']], ['[3*]O[N+](=O)[O-]', '[4*]CCCC[4*]', ['3', '4']], ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[7*]=Cc1ccc([1... |
CCn1c(SCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)nnc1-c1ccccc1 | {
"ESOL (logS)": -10.423047200000003,
"LogP": 5.1277200000000045,
"Molecular Weight": 435.5780000000001,
"QED": 0.4076132711878843
} | C22H21N5OS2 | ['[8*]CC', '[9*]n1c([14*])nnc1[14*]', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[16*]c1ccc(C)cc1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[8*]CC', '[9*]n1c([14*])nnc1[14*]', ['8', '9']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccc(C)cc1', ['14', '16']], ['[9*]n... |
COc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1C(CC(C)C)C2 | {
"ESOL (logS)": -7.485537200000002,
"LogP": 3.3740000000000023,
"Molecular Weight": 357.4060000000001,
"QED": 0.8875619963171697
} | C20H23NO5 | ['[3*]OC', '[16*]c1cc2c(cc1[16*])-c1cc(=O)c([16*])cn1C(CC(C)C)C2', '[3*]OC', '[6*]C(=O)O'] | [['[3*]OC', '[16*]c1cc2c(cc1[16*])-c1cc(=O)c([16*])cn1C(CC(C)C)C2', ['3', '16']], ['[3*]OC', '[16*]c1cc2c(cc1[16*])-c1cc(=O)c([16*])cn1C(CC(C)C)C2', ['3', '16']], ['[6*]C(=O)O', '[16*]c1cc2c(cc1[16*])-c1cc(=O)c([16*])cn1C(CC(C)C)C2', ['6', '16']]] |
C[S@](=O)c1ccc(C[NH+]2CCC[C@@H]2C(=O)Nc2nccs2)cc1 | {
"ESOL (logS)": -5.9889268,
"LogP": 1.0665,
"Molecular Weight": 350.489,
"QED": 0.8477650935920797
} | C16H20N3O2S2+ | ['[16*]c1ccc([S@](C)=O)cc1', '[4*]C[8*]', '[5*][NH+]1CCC[C@@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*][NH+]1CCC[C@@H]1[13*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']], ['[1*]C([6*])=O', '[5*][NH+]1CCC[C@@H]1[13*]', ['6', '13']], ['[4*]C[8*]', '[16*]c1ccc([S@](C)=O)cc1', ['8', '16']]] |
COc1ccc2c(c1)NC1(CCN(C(=O)C(C)C)CC1)c1cccn1-2 | {
"ESOL (logS)": -5.227134800000002,
"LogP": 3.385100000000002,
"Molecular Weight": 339.4390000000001,
"QED": 0.91223381204511
} | C20H25N3O2 | ['[3*]OC', '[5*]N1CCC2(CC1)Nc1cc([16*])ccc1-n1cccc12', '[1*]C(=O)C(C)C'] | [['[1*]C(=O)C(C)C', '[5*]N1CCC2(CC1)Nc1cc([16*])ccc1-n1cccc12', ['1', '5']], ['[3*]OC', '[5*]N1CCC2(CC1)Nc1cc([16*])ccc1-n1cccc12', ['3', '16']]] |
N#Cc1ccc(NC(=O)C2COc3ccccc3O2)cc1Cl | {
"ESOL (logS)": -4.825127,
"LogP": 2.9901800000000014,
"Molecular Weight": 314.72799999999995,
"QED": 0.9246651626006058
} | C16H11ClN2O3 | ['[16*]c1ccc(C#N)c(Cl)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1COc2ccccc2O1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C#N)c(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[13*]C1COc2ccccc2O1', ['6', '13']]] |
COC(=O)c1ccc(F)cc1S(=O)(=O)N=c1ccc(C)c[nH]1 | {
"ESOL (logS)": -4.7100691999999995,
"LogP": 1.53842,
"Molecular Weight": 324.333,
"QED": 0.8674285170756506
} | C14H13FN2O4S | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1S(=O)(=O)N=c1ccc(C)c[nH]1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1S(=O)(=O)N=c1ccc(C)c[nH]1', ['6', '16']]] |
CCN(CC)CCCN1C(=O)C2=C(C1=O)n1ccc3cccc(c31)C1Cc3ccccc3N21 | {
"ESOL (logS)": -9.219031400000002,
"LogP": 4.028000000000003,
"Molecular Weight": 440.5470000000002,
"QED": 0.5433467323709518
} | C27H28N4O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CCC[8*]', '[10*]N1C(=O)C2=C(C1=O)n1ccc3cccc(c31)C1Cc3ccccc3N21'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC[8*]', '[10*]N1C(=O)C2=C(C1=O)n1ccc3cccc(c31)C1Cc3ccccc3N21', ['8', '10']]] |
Cc1nc(C)c(CNC(=O)N[C@@H](C)CS(C)(=O)=O)s1 | {
"ESOL (logS)": -5.5967462,
"LogP": 0.9922399999999997,
"Molecular Weight": 305.425,
"QED": 0.8489607788328406
} | C11H19N3O3S2 | ['[14*]c1sc(C)nc1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*][C@@H](C)CS(C)(=O)=O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H](C)CS(C)(=O)=O', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1sc(C)nc1C', ['8', '14']]] |
CN1CCN(CCCCNC(=O)c2ccc(-c3ccccc3)cc2)CC1 | {
"ESOL (logS)": -8.895192800000002,
"LogP": 3.1110000000000015,
"Molecular Weight": 351.4940000000001,
"QED": 0.7787705631871503
} | C22H29N3O | ['[5*]N1CCN(C)CC1', '[4*]CCCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC[4*]', '[5*]N1CCN(C)CC1', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', ['16', '16']]] |
Cc1ccc2cc3c(nc2c1)N(Cc1ccco1)CC3 | {
"ESOL (logS)": -5.091153200000001,
"LogP": 3.698920000000002,
"Molecular Weight": 264.32800000000003,
"QED": 0.7064599624464102
} | C17H16N2O | ['[5*]N1CCc2cc3ccc(C)cc3nc21', '[4*]C[8*]', '[14*]c1ccco1'] | [['[4*]C[8*]', '[5*]N1CCc2cc3ccc(C)cc3nc21', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
O=C(CCCn1cccc1)Nc1nc2ccccc2s1 | {
"ESOL (logS)": -7.194827400000001,
"LogP": 3.516700000000002,
"Molecular Weight": 285.372,
"QED": 0.7793855380234018
} | C15H15N3OS | ['[1*]C(=O)CCC[8*]', '[9*]n1cccc1', '[5*]N[5*]', '[14*]c1nc2ccccc2s1'] | [['[1*]C(=O)CCC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2ccccc2s1', ['5', '14']], ['[1*]C(=O)CCC[8*]', '[9*]n1cccc1', ['8', '9']]] |
NCCCC[C@H](N[C@H](CNC(=O)NCc1ccc(Cl)cc1Cl)Cc1ccccc1)C(=O)NCc1ccccc1 | {
"ESOL (logS)": -16.912228000000002,
"LogP": 4.8075000000000045,
"Molecular Weight": 570.5650000000003,
"QED": 0.16917746341173856
} | C30H37Cl2N5O2 | ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[4*]C[C@@H]([4*])C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1Cl', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]... |
C[C@@H]1Cc2ccccc2S(=O)(=O)N(C[C@H](O)[C@@H](Cc2ccccc2)NC(=O)Oc2ccccc2)C1 | {
"ESOL (logS)": -9.911689600000003,
"LogP": 3.630300000000002,
"Molecular Weight": 494.61300000000017,
"QED": 0.5230209306140031
} | C27H30N2O5S | ['[5*]N1C[C@H](C)Cc2ccccc2S1(=O)=O', '[4*]C[C@H](O)[C@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C[C@H](O)[C@H]([4*])C[8*]', '[5*]N1C[C@H](C)Cc2ccccc2S1(=O)=O', ['4', '5']], ['[4*]C[C@H](O)[C@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@H](O)[C@H]([4*])C[8*]', '[16*]c1c... |
COc1ccc(-c2cc(=O)n3ccnc3[nH]2)cc1 | {
"ESOL (logS)": -3.555616,
"LogP": 1.6981999999999997,
"Molecular Weight": 241.25000000000003,
"QED": 0.7424516777114843
} | C13H11N3O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1cc(=O)n2ccnc2[nH]1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[14*]c1cc(=O)n2ccnc2[nH]1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1ccc(OCC(=O)Nc2cc3nn(-c4ccccc4)nc3cc2C)cc1 | {
"ESOL (logS)": -8.007602800000003,
"LogP": 4.054840000000002,
"Molecular Weight": 372.4280000000001,
"QED": 0.5736652175838644
} | C22H20N4O2 | ['[16*]c1ccc(C)cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[9*]n1nc2cc([16*])c(C)cc2n1', '[16*]c1ccccc1'] | [['[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(C)cc1', ['3', '16']], ['[5*]N[5*]', '[9*]n1nc2cc([16*])c(C)cc2n1', ['5', '16']], ['[9*]n1nc2cc([16*])c(C)cc2n1', '[16*]c1ccccc1', ['9', '16']]] |
O=C(CC(F)(F)F)NCc1ccc(Br)cc1 | {
"ESOL (logS)": -5.6648842,
"LogP": 3.0177000000000005,
"Molecular Weight": 296.086,
"QED": 0.9124261166037106
} | C10H9BrF3NO | ['[1*]C(=O)CC(F)(F)F', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(Br)cc1'] | [['[1*]C(=O)CC(F)(F)F', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(Br)cc1', ['8', '16']]] |
CCC(C(=O)Nc1ccc(F)cc1)n1c(=O)[nH]c2ccccc2c1=O | {
"ESOL (logS)": -6.044101400000001,
"LogP": 2.4187000000000003,
"Molecular Weight": 341.34200000000004,
"QED": 0.764266822935258
} | C18H16FN3O3 | ['[1*]C(=O)C([8*])CC', '[5*]N[5*]', '[16*]c1ccc(F)cc1', '[9*]n1c(=O)[nH]c2ccccc2c1=O'] | [['[1*]C(=O)C([8*])CC', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[1*]C(=O)C([8*])CC', '[9*]n1c(=O)[nH]c2ccccc2c1=O', ['8', '9']]] |
O=C(CC(=O)NCc1cccc(-c2ccccc2)c1)NO | {
"ESOL (logS)": -6.081892,
"LogP": 1.8652999999999995,
"Molecular Weight": 284.315,
"QED": 0.44534195920135705
} | C16H16N2O3 | ['[1*]C(=O)CC(=O)NO', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[16*]c1ccccc1'] | [['[1*]C(=O)CC(=O)NO', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[16*]c1cccc([16*])c1', '[16*]c1ccccc1', ['16', '16']]] |
CC(C)(C)c1cc(C(=O)NCc2ccc3c(c2)OCO3)ccn1 | {
"ESOL (logS)": -5.580501800000001,
"LogP": 3.0378000000000016,
"Molecular Weight": 312.369,
"QED": 0.9460974556387639
} | C18H20N2O3 | ['[8*]C(C)(C)C', '[14*]c1cc([16*])ccn1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', ['6', '16']], ['[8*]C(C)(C)C', '[14*]c1cc([16*])ccn1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
Nc1ccc(-c2cc(-c3cc[nH]n3)ccc2F)cn1 | {
"ESOL (logS)": -4.3682616,
"LogP": 2.8600000000000003,
"Molecular Weight": 254.26800000000003,
"QED": 0.7384982784800557
} | C14H11FN4 | ['[16*]c1ccc(N)nc1', '[16*]c1ccc(F)c([16*])c1', '[14*]c1cc[nH]n1'] | [['[14*]c1cc[nH]n1', '[16*]c1ccc(F)c([16*])c1', ['14', '16']], ['[16*]c1ccc(N)nc1', '[16*]c1ccc(F)c([16*])c1', ['16', '16']]] |
CC(C)c1[nH+]ccn1[C@H]1C[C@@H](C(C)(C)C)CC[C@@H]1C#N | {
"ESOL (logS)": -5.379666800000002,
"LogP": 3.9526800000000035,
"Molecular Weight": 274.43199999999996,
"QED": 0.8047815114236896
} | C17H28N3+ | ['[8*]C(C)C', '[9*]n1cc[nH+]c1[14*]', '[15*][C@H]1CC[C@H](C#N)[C@@H]([15*])C1', '[8*]C(C)(C)C'] | [['[8*]C(C)C', '[9*]n1cc[nH+]c1[14*]', ['8', '14']], ['[8*]C(C)(C)C', '[15*][C@H]1CC[C@H](C#N)[C@@H]([15*])C1', ['8', '15']], ['[9*]n1cc[nH+]c1[14*]', '[15*][C@H]1CC[C@H](C#N)[C@@H]([15*])C1', ['9', '15']]] |
CCc1c(C)nc2n(c1=O)CC(C(=O)N1CC(O)C1)CS2 | {
"ESOL (logS)": -2.8008698000000005,
"LogP": 0.0391200000000001,
"Molecular Weight": 309.3910000000001,
"QED": 0.7807771449773098
} | C14H19N3O3S | ['[8*]CC', '[15*]C1CSc2nc(C)c([16*])c(=O)n2C1', '[1*]C([6*])=O', '[5*]N1CC(O)C1'] | [['[1*]C([6*])=O', '[5*]N1CC(O)C1', ['1', '5']], ['[1*]C([6*])=O', '[15*]C1CSc2nc(C)c([16*])c(=O)n2C1', ['6', '15']], ['[8*]CC', '[15*]C1CSc2nc(C)c([16*])c(=O)n2C1', ['8', '16']]] |
CC(=O)Nc1ccc(S(=O)(=O)Nc2c(C)nn(-c3ccccc3)c2C)cc1 | {
"ESOL (logS)": -7.508112400000002,
"LogP": 3.2483400000000016,
"Molecular Weight": 384.46100000000007,
"QED": 0.7061163359287476
} | C19H20N4O3S | ['[1*]C(C)=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[9*]n1nc(C)c([16*])c1C', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[9*]n1nc(C)c([16*])c1C', ['5', '16']], ['[9*]n1nc(C)c([16*])c1C', '[16*]c1ccccc1', ['9', '16']]] |
COCC1CCN(C(=O)c2ccnc(OC3CCC3)c2)CC1 | {
"ESOL (logS)": -6.745463000000001,
"LogP": 2.5115000000000007,
"Molecular Weight": 304.3900000000001,
"QED": 0.8385145839617726
} | C17H24N2O3 | ['[3*]OC', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', '[3*]O[3*]', '[15*]C1CCC1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc([16*])ccn1', ['3', '14']], ['[3*]O[3*]', '[15*]C1CCC1', ['3', '15']], ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', ['6', '16']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
CN(Cc1cnc(C2CC2)s1)[C@H]1CCC[C@@H]1S(C)(=O)=O | {
"ESOL (logS)": -6.683091200000001,
"LogP": 2.418000000000001,
"Molecular Weight": 314.476,
"QED": 0.8373284810088052
} | C14H22N2O2S2 | ['[5*]N([5*])C', '[4*]C[8*]', '[14*]c1cnc([14*])s1', '[15*]C1CC1', '[15*][C@H]1CCC[C@@H]1S(C)(=O)=O'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[15*][C@H]1CCC[C@@H]1S(C)(=O)=O', ['5', '15']], ['[4*]C[8*]', '[14*]c1cnc([14*])s1', ['8', '14']], ['[14*]c1cnc([14*])s1', '[15*]C1CC1', ['14', '15']]] |
CCCCn1nc(-c2cccc(OCC)c2)cc(N)c1=O | {
"ESOL (logS)": -7.3611696,
"LogP": 2.6913,
"Molecular Weight": 287.36300000000006,
"QED": 0.8864444344373313
} | C16H21N3O2 | ['[8*]CCCC', '[9*]n1nc([14*])cc(N)c1=O', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]CC'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[8*]CCCC', '[9*]n1nc([14*])cc(N)c1=O', ['8', '9']], ['[9*]n1nc([14*])cc(N)c1=O', '[16*]c1cccc([16*])c1', ['14', '16']]] |
CC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Br)cc3)c2Cn2cncn2)s1 | {
"ESOL (logS)": -11.116542000000003,
"LogP": 7.064400000000005,
"Molecular Weight": 589.3500000000001,
"QED": 0.2195078819243385
} | C24H20BrCl2N7S | ['[8*]C(C)(C)C', '[14*]c1nnc([14*])s1', '[9*]n1nc([14*])c([16*])c1[14*]', '[16*]c1ccc(Cl)cc1Cl', '[16*]c1ccc(Br)cc1', '[8*]C[8*]', '[9*]n1cncn1'] | [['[8*]C[8*]', '[9*]n1cncn1', ['8', '9']], ['[8*]C(C)(C)C', '[14*]c1nnc([14*])s1', ['8', '14']], ['[8*]C[8*]', '[9*]n1nc([14*])c([16*])c1[14*]', ['8', '16']], ['[9*]n1nc([14*])c([16*])c1[14*]', '[16*]c1ccc(Cl)cc1Cl', ['9', '16']], ['[14*]c1nnc([14*])s1', '[9*]n1nc([14*])c([16*])c1[14*]', ['14', '14']], ['[9*]n1nc([14*]... |
Cc1cc(-c2nc(C3CCOCC3)cnc2N)ccc1C(=O)N[C@H](CO)c1ccccc1 | {
"ESOL (logS)": -8.504369400000002,
"LogP": 3.3916200000000014,
"Molecular Weight": 432.5240000000001,
"QED": 0.5507010285058033
} | C25H28N4O3 | ['[16*]c1ccc([16*])c(C)c1', '[14*]c1cnc(N)c([14*])n1', '[15*]C1CCOCC1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@@H]([8*])CO', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H]([8*])CO', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(C)c1', ['6', '16']], ['[4*][C@@H]([8*])CO', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1cnc(N)c([14*])n1', '[15*]C1CCOCC1', ['14', '15']], ['[14*]c1cnc(N)c([14*])n1', '[16*]c1ccc([16*])c(C)c1'... |
N#CCc1nc2cc(N)ccc2n1Cc1ccc(F)cc1 | {
"ESOL (logS)": -5.2772446,
"LogP": 2.8719800000000015,
"Molecular Weight": 280.306,
"QED": 0.7500070046131814
} | C16H13FN4 | ['[8*]CC#N', '[9*]n1c([14*])nc2cc(N)ccc21', '[8*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[8*]C[8*]', '[9*]n1c([14*])nc2cc(N)ccc21', ['8', '9']], ['[8*]CC#N', '[9*]n1c([14*])nc2cc(N)ccc21', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CC(C)C(NC(=O)CC1CCCCC1)c1nc(C2CC2)no1 | {
"ESOL (logS)": -8.193957400000002,
"LogP": 3.7307000000000032,
"Molecular Weight": 305.422,
"QED": 0.8691776661203757
} | C17H27N3O2 | ['[4*]C([8*])C(C)C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[15*]C1CCCCC1', '[14*]c1noc([14*])n1', '[15*]C1CC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C(C)C', '[14*]c1noc([14*])n1', ['8', '14']], ['[1*]C(=O)C[8*]', '[15*]C1CCCCC1', ['8', '15']], ['[14*]c1noc([14*])n1', '[15*]C1CC1', ['14', '15']]] |
Cc1ccc(C(F)(F)F)cc1NC(=O)[C@@H]1C[C@H]2CC[C@@H]1[NH2+]2 | {
"ESOL (logS)": -4.2797298,
"LogP": 2.06662,
"Molecular Weight": 299.3160000000001,
"QED": 0.8625671176301382
} | C15H18F3N2O+ | ['[16*]c1ccc(C)c([16*])c1', '[8*]C(F)(F)F', '[5*]N[5*]', '[1*]C([6*])=O', '[15*][C@@H]1C[C@H]2CC[C@@H]1[NH2+]2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[15*][C@@H]1C[C@H]2CC[C@@H]1[NH2+]2', ['6', '15']], ['[8*]C(F)(F)F', '[16*]c1ccc(C)c([16*])c1', ['8', '16']]] |
CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H]2OP(=O)(O)OC[C@H]2O[C@H]1n1cnc2c(=S)[nH]cnc21 | {
"ESOL (logS)": -18.478960900000004,
"LogP": 6.295190000000006,
"Molecular Weight": 584.676,
"QED": 0.10009267807670101
} | C26H41N4O7PS | ['[1*]C(=O)CCCCCCCCCCCCCCC', '[3*]O[3*]', '[13*][C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1[15*]', '[9*]n1cnc2c(=S)[nH]cnc21'] | [['[1*]C(=O)CCCCCCCCCCCCCCC', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[13*][C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1[15*]', ['3', '15']], ['[9*]n1cnc2c(=S)[nH]cnc21', '[13*][C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1[15*]', ['9', '13']]] |
Cc1ccc(Cn2nccc2NC(=O)c2ccc3nccn3c2)s1 | {
"ESOL (logS)": -6.446761200000002,
"LogP": 3.2013200000000017,
"Molecular Weight": 337.4080000000001,
"QED": 0.6218305211968138
} | C17H15N5OS | ['[14*]c1ccc(C)s1', '[8*]C[8*]', '[9*]n1nccc1[14*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2nccn2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc2nccn2c1', ['6', '16']], ['[8*]C[8*]', '[9*]n1nccc1[14*]', ['8', '9']], ['[8*]C[8*]', '[14*]c1ccc(C)s1', ['8', '14']]] |
O=C(NCc1cc[nH]n1)NCC1Cc2ccccc2O1 | {
"ESOL (logS)": -4.8562476,
"LogP": 1.2125999999999995,
"Molecular Weight": 272.30800000000005,
"QED": 0.7824998444834628
} | C14H16N4O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc[nH]n1', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1Cc2ccccc2O1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[13*]C1Cc2ccccc2O1', ['8', '13']], ['[4*]C[8*]', '[14*]c1cc[nH]n1', ['8', '14']]] |
Cc1ccc(OCC(=O)N(C)Cc2ccc3c(c2)OCCO3)cc1 | {
"ESOL (logS)": -7.0720366000000014,
"LogP": 2.8036200000000013,
"Molecular Weight": 327.3800000000001,
"QED": 0.8471655879884447
} | C19H21NO4 | ['[16*]c1ccc(C)cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCCO2', ['8', '16']]] |
O=C(Oc1cncc(Cl)c1)c1cccs1 | {
"ESOL (logS)": -4.441925600000001,
"LogP": 3.0157000000000007,
"Molecular Weight": 239.68300000000002,
"QED": 0.7565850681103985
} | C10H6ClNO2S | ['[1*]C([6*])=O', '[3*]O[3*]', '[16*]c1cncc(Cl)c1', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1cncc(Cl)c1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']]] |
OCC#Cc1ccc(COCC(F)(F)F)c(F)c1 | {
"ESOL (logS)": -4.9041444,
"LogP": 2.2484,
"Molecular Weight": 262.2019999999999,
"QED": 0.6684184860030453
} | C12H10F4O2 | ['[16*]c1ccc(C#CCO)cc1F', '[4*]C[8*]', '[3*]O[3*]', '[4*]CC(F)(F)F'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC(F)(F)F', ['3', '4']], ['[4*]C[8*]', '[16*]c1ccc(C#CCO)cc1F', ['8', '16']]] |
Cc1c(Cl)cccc1S(=O)(=O)NCC(O)c1ccsc1 | {
"ESOL (logS)": -6.9161918,
"LogP": 2.72182,
"Molecular Weight": 331.846,
"QED": 0.8849227427258308
} | C13H14ClNO3S2 | ['[12*]S(=O)(=O)c1cccc(Cl)c1C', '[5*]N[5*]', '[4*]CC([8*])O', '[16*]c1ccsc1'] | [['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc(Cl)c1C', ['5', '12']], ['[4*]CC([8*])O', '[16*]c1ccsc1', ['8', '16']]] |
CCCn1c(C)nc2c(NCCCCN(C)C)nc(C)nc21 | {
"ESOL (logS)": -8.8278496,
"LogP": 2.606840000000001,
"Molecular Weight": 304.442,
"QED": 0.7597123444122577
} | C16H28N6 | ['[8*]CCC', '[9*]n1c(C)nc2c([14*])nc(C)nc21', '[5*]N[5*]', '[4*]CCCC[4*]', '[5*]N(C)C'] | [['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N(C)C', ['4', '5']], ['[5*]N[5*]', '[9*]n1c(C)nc2c([14*])nc(C)nc21', ['5', '14']], ['[8*]CCC', '[9*]n1c(C)nc2c([14*])nc(C)nc21', ['8', '9']]] |
CC(=O)Nc1cccc2c1CCN(c1cccc(F)c1C#N)C2 | {
"ESOL (logS)": -5.001575200000001,
"LogP": 3.2184800000000022,
"Molecular Weight": 309.34400000000005,
"QED": 0.9264374437925953
} | C18H16FN3O | ['[1*]C(C)=O', '[5*]N[5*]', '[5*]N1CCc2c([16*])cccc2C1', '[16*]c1cccc(F)c1C#N'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[5*]N1CCc2c([16*])cccc2C1', ['5', '16']], ['[5*]N1CCc2c([16*])cccc2C1', '[16*]c1cccc(F)c1C#N', ['5', '16']]] |
CCC1CCC(C)N1c1cc(C)nc(-c2ccccn2)n1 | {
"ESOL (logS)": -5.823845800000001,
"LogP": 3.614320000000002,
"Molecular Weight": 282.391,
"QED": 0.8620521771497652
} | C17H22N4 | ['[8*]CC', '[5*]N1C([13*])CCC1C', '[14*]c1cc(C)nc([14*])n1', '[14*]c1ccccn1'] | [['[5*]N1C([13*])CCC1C', '[14*]c1cc(C)nc([14*])n1', ['5', '14']], ['[8*]CC', '[5*]N1C([13*])CCC1C', ['8', '13']], ['[14*]c1cc(C)nc([14*])n1', '[14*]c1ccccn1', ['14', '14']]] |
Cc1noc(C2CCN(C(=O)Cc3ccc(C)s3)CC2)n1 | {
"ESOL (logS)": -5.3223818000000005,
"LogP": 2.6966400000000013,
"Molecular Weight": 305.4030000000001,
"QED": 0.8745433988074954
} | C15H19N3O2S | ['[14*]c1nc(C)no1', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C[8*]', '[14*]c1ccc(C)s1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[14*]c1ccc(C)s1', ['8', '14']], ['[14*]c1nc(C)no1', '[5*]N1CCC([15*])CC1', ['14', '15']]] |
CNC1=Nc2cncnc2C(c2ccccc2)=NC1c1cccs1 | {
"ESOL (logS)": -5.054478000000001,
"LogP": 3.379800000000002,
"Molecular Weight": 333.4200000000001,
"QED": 0.7818326424084541
} | C18H15N5S | ['[13*]C1N=C(c2ccccc2)c2ncncc2N=C1NC', '[14*]c1cccs1'] | [['[13*]C1N=C(c2ccccc2)c2ncncc2N=C1NC', '[14*]c1cccs1', ['13', '14']]] |
COc1c(Cl)cc2c(c1OC)C(C1CCCO1)NCC2 | {
"ESOL (logS)": -5.2917384,
"LogP": 2.723,
"Molecular Weight": 297.782,
"QED": 0.9310781484117326
} | C15H20ClNO3 | ['[3*]OC', '[16*]c1c(Cl)cc2c(c1[16*])C(C1CCCO1)NCC2', '[3*]OC'] | [['[3*]OC', '[16*]c1c(Cl)cc2c(c1[16*])C(C1CCCO1)NCC2', ['3', '16']], ['[3*]OC', '[16*]c1c(Cl)cc2c(c1[16*])C(C1CCCO1)NCC2', ['3', '16']]] |
CCOc1ccc(C[C@@H]2NC(=O)CC3(CCCCC3)SSC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@@H](CCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc3ccccc3)NC2=O)cc1 | {
"ESOL (logS)": -17.125808000000003,
"LogP": 1.4103000000000057,
"Molecular Weight": 969.2449999999999,
"QED": 0.049276874214916985
} | C46H68N10O9S2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[13*][C@@H]1NC(=O)CC2(CCCCC2)SSC[C@H]([13*])NC(=O)[C@@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@@H]([13*])NC1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@@H](CCCN=C(N)N)C(=O)O', '[8*]CCN', '[8*]C(C)C', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*][C@@H](CCCN=C(N)N)C(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*][C@@H]1NC(=O)CC2(CCCCC2)SSC[C@H]([13*])NC(=O)[C@@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@@H]([13*])NC1=O', ... |
COc1cccc(OCCc2cc(C)[nH]n2)c1OC | {
"ESOL (logS)": -7.061112399999999,
"LogP": 2.35682,
"Molecular Weight": 262.30899999999997,
"QED": 0.8678872557042101
} | C14H18N2O3 | ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', '[3*]O[3*]', '[4*]CC[8*]', '[14*]c1cc(C)[nH]n1', '[3*]OC'] | [['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[4*]CC[8*]', '[14*]c1cc(C)[nH]n1', ['8', '14']]] |
O=C(/C=C/c1ccco1)Nc1ccc(C(F)(F)F)cc1 | {
"ESOL (logS)": -6.094333600000001,
"LogP": 3.950300000000002,
"Molecular Weight": 281.23299999999995,
"QED": 0.8654373198720925
} | C14H10F3NO2 | ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccco1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccco1', ['7', '7']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COc1ccc(/C=C2\NC(=S)N(/C=C3/C(=O)Oc4ccccc4C3=O)C2=O)cc1OC | {
"ESOL (logS)": -6.519695000000002,
"LogP": 2.4472000000000005,
"Molecular Weight": 436.4450000000002,
"QED": 0.25686680543691154
} | C22H16N2O6S | ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', '[7*]=C1NC(=S)N(/C=C2/C(=O)Oc3ccccc3C2=O)C1=O', '[3*]OC'] | [['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[7*]=Cc1ccc([16*])c([16*])c1', '[7*]=C1NC(=S)N(/C=C2/C(=O)Oc3ccccc3C2=O)C1=O', ['7', '7']]] |
Cc1noc(C2CCN(C(=O)Nc3ccc(F)c(Cl)c3)CC2)n1 | {
"ESOL (logS)": -5.347046600000002,
"LogP": 3.5820200000000018,
"Molecular Weight": 338.7700000000001,
"QED": 0.9080537087519002
} | C15H16ClFN4O2 | ['[14*]c1nc(C)no1', '[5*]N1CCC([15*])CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)c(Cl)c1'] | [['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c(Cl)c1', ['5', '16']], ['[14*]c1nc(C)no1', '[5*]N1CCC([15*])CC1', ['14', '15']]] |
CC1(C)[C@H]2C[C@@H]1[C@]1(C)OB([C@H](CCCCN)NC(=O)[C@@H]3CCCN3C(=O)c3cccc(Cc4cccc(C(F)(F)F)c4)c3)O[C@@H]1C2 | {
"ESOL (logS)": -14.386044600000005,
"LogP": 5.782100000000005,
"Molecular Weight": 639.5680000000004,
"QED": 0.25408689397040485
} | C35H45BF3N3O4 | ['[4*][C@@H](CCCCN)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[8*]C[8*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[4*][C@@H](CCCCN)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', ['6', '13']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]C[8*]', '[1... |
Cc1nc(C)n2nc(-c3ccccc3)c(Br)c2n1 | {
"ESOL (logS)": -4.193113800000001,
"LogP": 3.1706400000000015,
"Molecular Weight": 303.163,
"QED": 0.6932666384674709
} | C13H11BrN4 | ['[14*]c1nn2c(C)nc(C)nc2c1Br', '[16*]c1ccccc1'] | [['[14*]c1nn2c(C)nc(C)nc2c1Br', '[16*]c1ccccc1', ['14', '16']]] |
CCc1nc(CNc2ccccc2C#Cc2ccccc2)no1 | {
"ESOL (logS)": -6.646520000000001,
"LogP": 3.643900000000002,
"Molecular Weight": 303.365,
"QED": 0.747577612135079
} | C19H17N3O | ['[8*]CC', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccccc1C#Cc1ccccc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1C#Cc1ccccc1', ['5', '16']], ['[8*]CC', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']]] |
C#Cc1cccc(NC(=O)c2cccc(N3CCCC3=O)c2)c1 | {
"ESOL (logS)": -5.668573800000001,
"LogP": 3.0470000000000015,
"Molecular Weight": 304.349,
"QED": 0.8860900051451401
} | C19H16N2O2 | ['[16*]c1cccc(C#C)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[10*]N1CCCC1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(C#C)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[10*]N1CCCC1=O', '[16*]c1cccc([16*])c1', ['10', '16']]] |
COc1c(C[NH+](C)C2(CO)CCSCC2)c(C)nn1C | {
"ESOL (logS)": -4.947027200000001,
"LogP": 0.009920000000000817,
"Molecular Weight": 300.448,
"QED": 0.8042919272478477
} | C14H26N3O2S+ | ['[3*]OC', '[14*]c1c([16*])c(C)nn1C', '[4*]C[8*]', '[5*][NH+]([5*])C', '[15*]C1([15*])CCSCC1', '[8*]CO'] | [['[3*]OC', '[14*]c1c([16*])c(C)nn1C', ['3', '14']], ['[4*]C[8*]', '[5*][NH+]([5*])C', ['4', '5']], ['[15*]C1([15*])CCSCC1', '[5*][NH+]([5*])C', ['4', '5']], ['[8*]CO', '[15*]C1([15*])CCSCC1', ['8', '15']], ['[4*]C[8*]', '[14*]c1c([16*])c(C)nn1C', ['8', '16']]] |
Cc1[nH]c2ccccc2c1-c1n[nH]c2cccc(N)c12 | {
"ESOL (logS)": -4.1455058000000005,
"LogP": 3.601820000000001,
"Molecular Weight": 262.316,
"QED": 0.4585620638574197
} | C16H14N4 | ['[16*]c1c(C)[nH]c2ccccc12', '[14*]c1n[nH]c2cccc(N)c12'] | [['[14*]c1n[nH]c2cccc(N)c12', '[16*]c1c(C)[nH]c2ccccc12', ['14', '16']]] |
CCCc1c(OCCCN(C)c2cccc(CC(=O)O)c2)ccc2c(C(F)(F)F)noc12 | {
"ESOL (logS)": -12.995678400000003,
"LogP": 5.331500000000005,
"Molecular Weight": 450.4570000000001,
"QED": 0.42090134931919393
} | C23H25F3N2O4 | ['[8*]CCC', '[14*]c1noc2c([16*])c([16*])ccc12', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N([5*])C', '[16*]c1cccc([16*])c1', '[8*]CC(=O)O', '[8*]C(F)(F)F'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1noc2c([16*])c([16*])ccc12', ['3', '16']], ['[4*]CCC[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]C(F)(F)F', '[14*]c1noc2c([16*])c([16*])ccc12', ['8', '14']], ['[8*]CCC', '[14*]c1noc2c([16*])c([16*])ccc12'... |
Cn1ccnc1C(NC(=O)c1cc(F)cc(F)c1)c1ccccc1F | {
"ESOL (logS)": -6.791792800000001,
"LogP": 3.3568000000000016,
"Molecular Weight": 345.324,
"QED": 0.7881855209147512
} | C18H14F3N3O | ['[14*]c1nccn1C', '[4*]C([8*])[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(F)cc(F)c1', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(F)cc(F)c1', ['6', '16']], ['[4*]C([8*])[8*]', '[14*]c1nccn1C', ['8', '14']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
Nc1ccc(C2NCCc3ccc4c(c32)CCO4)cc1 | {
"ESOL (logS)": -3.4377768,
"LogP": 2.4388000000000005,
"Molecular Weight": 266.344,
"QED": 0.7793743337831615
} | C17H18N2O | ['Nc1ccc(C2NCCc3ccc4c(c32)CCO4)cc1'] | [] |
CCc1c(C(=O)Nc2c[nH]nc2C)[nH]c(C)c1C(C)=O | {
"ESOL (logS)": -5.599131,
"LogP": 2.3719400000000004,
"Molecular Weight": 274.32399999999996,
"QED": 0.7474281992147352
} | C14H18N4O2 | ['[8*]CC', '[14*]c1[nH]c(C)c([16*])c1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1c[nH]nc1C', '[6*]C(C)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c[nH]nc1C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1[nH]c(C)c([16*])c1[16*]', ['6', '14']], ['[6*]C(C)=O', '[14*]c1[nH]c(C)c([16*])c1[16*]', ['6', '16']], ['[8*]CC', '[14*]c1[nH]c(C)c([16*])c1[16*]', ['8', '16']]] |
Cc1cccc(C(=O)N2CCCC2c2cccc(F)c2)n1 | {
"ESOL (logS)": -5.159915400000001,
"LogP": 3.506420000000002,
"Molecular Weight": 284.334,
"QED": 0.8452338032064818
} | C17H17FN2O | ['[14*]c1cccc(C)n1', '[1*]C([6*])=O', '[5*]N1CCCC1[13*]', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cccc(C)n1', ['6', '14']], ['[5*]N1CCCC1[13*]', '[16*]c1cccc(F)c1', ['13', '16']]] |
Cc1nnc(SCC(=O)c2ccccc2)n1CC(N)=O | {
"ESOL (logS)": -6.277654200000001,
"LogP": 1.04682,
"Molecular Weight": 290.34800000000007,
"QED": 0.6339415465848026
} | C13H14N4O2S | ['[9*]n1c([14*])nnc1C', '[11*]S[11*]', '[4*]CC([6*])=O', '[16*]c1ccccc1', '[8*]CC(N)=O'] | [['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[8*]CC(N)=O', '[9*]n1c([14*])nnc1C', ['8', '9']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1C', ['11', '14']]] |
CC(=O)OCC(=O)[C@@]1(OC(=O)c2ccco2)[C@H](C)CC2C3C[C@H](F)C4=CC(=O)C=CC4(C)C3C(O)CC21C | {
"ESOL (logS)": -8.604615600000002,
"LogP": 3.7801000000000027,
"Molecular Weight": 528.5730000000002,
"QED": 0.5736648041737759
} | C29H33FO8 | ['[1*]C(C)=O', '[3*]O[3*]', '[4*]CC([6*])=O', '[15*]C1([15*])[C@H](C)CC2C3C[C@H](F)C4=CC(=O)C=CC4(C)C3C(O)CC21C', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[3*]O[3*]', '[15*]C1([15*])[C@H](C)CC2C3C[C@H](F)C4=CC(=O)C=CC4(C)C3C(O)CC21C', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[4*]CC([6*])=O', '[15*]C1([15*])[C@H](C)CC2C... |
COC(=O)c1cn(NC(=O)Cc2ccc(OC)c(OC)c2)c(=O)c2ccccc12 | {
"ESOL (logS)": -7.5440768,
"LogP": 2.1180999999999996,
"Molecular Weight": 396.3990000000001,
"QED": 0.6414753271650742
} | C21H20N2O6 | ['[3*]OC', '[1*]C([6*])=O', '[8*]CC(=O)Nn1cc([16*])c2ccccc2c1=O', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[8*]CC(=O)Nn1cc([16*])c2ccccc2c1=O', ['6', '16']], ['[8*]CC(=O)Nn1cc([16*])c2ccccc2c1=O', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
N#Cc1ccccc1Cn1cc(/C=C/[N+](=O)[O-])c2ccccc21 | {
"ESOL (logS)": -6.816058600000002,
"LogP": 3.8086800000000025,
"Molecular Weight": 303.321,
"QED": 0.54320737654607
} | C18H13N3O2 | ['[16*]c1ccccc1C#N', '[8*]C[8*]', '[9*]n1cc(/C=C/[N+](=O)[O-])c2ccccc21'] | [['[8*]C[8*]', '[9*]n1cc(/C=C/[N+](=O)[O-])c2ccccc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1C#N', ['8', '16']]] |
Cc1nc(CNCc2ccccc2)sc1CCO | {
"ESOL (logS)": -6.9446992000000005,
"LogP": 2.276120000000001,
"Molecular Weight": 262.378,
"QED": 0.839220657003126
} | C14H18N2OS | ['[14*]c1nc(C)c([14*])s1', '[4*]C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[8*]CCO'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1nc(C)c([14*])s1', ['8', '14']], ['[8*]CCO', '[14*]c1nc(C)c([14*])s1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCC(Nc1ccc2ncccc2c1)c1ccco1 | {
"ESOL (logS)": -6.866695400000001,
"LogP": 4.391000000000003,
"Molecular Weight": 252.317,
"QED": 0.7478967569311825
} | C16H16N2O | ['[4*]C([8*])CC', '[5*]N[5*]', '[16*]c1ccc2ncccc2c1', '[14*]c1ccco1'] | [['[4*]C([8*])CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2ncccc2c1', ['5', '16']], ['[4*]C([8*])CC', '[14*]c1ccco1', ['8', '14']]] |
CN(C)CCN(C)c1ccc(C#N)cc1S(=O)(=O)c1nc(-c2cnn3ccc(Br)cc23)cs1 | {
"ESOL (logS)": -10.279251000000002,
"LogP": 3.9225800000000026,
"Molecular Weight": 545.4880000000002,
"QED": 0.3475418051660013
} | C22H21BrN6O2S2 | ['[5*]N(C)C', '[4*]CC[4*]', '[5*]N([5*])C', '[14*]c1csc(S(=O)(=O)c2cc(C#N)ccc2[16*])n1', '[16*]c1cnn2ccc(Br)cc12'] | [['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[14*]c1csc(S(=O)(=O)c2cc(C#N)ccc2[16*])n1', ['5', '16']], ['[14*]c1csc(S(=O)(=O)c2cc(C#N)ccc2[16*])n1', '[16*]c1cnn2ccc(Br)cc12', ['14', '16']]] |
O=C(Cc1cccs1)N(CCc1cccs1)Cc1ccoc1 | {
"ESOL (logS)": -9.4675224,
"LogP": 4.216600000000003,
"Molecular Weight": 331.46200000000005,
"QED": 0.6494222776041392
} | C17H17NO2S2 | ['[1*]C(=O)C[8*]', '[14*]c1cccs1', '[5*]N([5*])[5*]', '[4*]CC[8*]', '[14*]c1cccs1', '[4*]C[8*]', '[16*]c1ccoc1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[14*]c1cccs1', ['8', '14']], ['[4*]CC[8*]', '[14*]c1cccs1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccoc1', ['8', '16']]] |
CCN(CC)c1ncc(CN2CCOC3(CCCC3)C2)s1 | {
"ESOL (logS)": -7.103378800000001,
"LogP": 3.1343000000000014,
"Molecular Weight": 309.479,
"QED": 0.8353118809584518
} | C16H27N3OS | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[14*]c1cnc([14*])s1', '[4*]C[8*]', '[5*]N1CCOC2(CCCC2)C1'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCOC2(CCCC2)C1', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1cnc([14*])s1', ['5', '14']], ['[4*]C[8*]', '[14*]c1cnc([14*])s1', ['8', '14']]] |
O=C(Nc1ccncc1)c1csc(-c2cccs2)n1 | {
"ESOL (logS)": -5.662594800000001,
"LogP": 3.5189000000000012,
"Molecular Weight": 287.36899999999997,
"QED": 0.8015758512431342
} | C13H9N3OS2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccncc1', '[14*]c1csc([14*])n1', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccncc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[14*]c1csc([14*])n1', '[14*]c1cccs1', ['14', '14']]] |
CO/N=C(\CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)c1ccccc1 | {
"ESOL (logS)": -9.567080800000003,
"LogP": 3.346400000000002,
"Molecular Weight": 478.5240000000003,
"QED": 0.41407975687886817
} | C26H27FN4O4 | ['[4*]C/C(=N\\OC)c1ccccc1', '[5*]N1CCN([5*])CC1', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])cc21', '[6*]C(=O)O', '[15*]C1CC1'] | [['[4*]C/C(=N\\OC)c1ccccc1', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])cc21', ['5', '16']], ['[6*]C(=O)O', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])cc21', ['6', '16']], ['[9*]n1cc([16*])c(=O)c2cc(F)c([16*])cc21', '[15*]C1CC1', ['9', '15']]] |
CC(=O)N1c2ccc(Cl)cc2C2OCCC2C1c1ccco1 | {
"ESOL (logS)": -4.946778400000001,
"LogP": 4.118400000000003,
"Molecular Weight": 317.77200000000005,
"QED": 0.794309030235561
} | C17H16ClNO3 | ['[1*]C(C)=O', '[5*]N1c2ccc(Cl)cc2C2OCCC2C1[13*]', '[14*]c1ccco1'] | [['[1*]C(C)=O', '[5*]N1c2ccc(Cl)cc2C2OCCC2C1[13*]', ['1', '5']], ['[5*]N1c2ccc(Cl)cc2C2OCCC2C1[13*]', '[14*]c1ccco1', ['13', '14']]] |
C#CCNC(=O)c1ccccc1NC(=O)Cn1c(C)c(C)sc1=O | {
"ESOL (logS)": -6.169983800000001,
"LogP": 1.5283400000000003,
"Molecular Weight": 343.4080000000001,
"QED": 0.8081288457041251
} | C17H17N3O3S | ['[4*]CC#C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1c(C)c(C)sc1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC#C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[1*]C(=O)C[8*]', '[9*]n1c(C)c(C)sc1=O', ['8', '9']]] |
CCOc1ccc(Cc2nc3cc(N=C=S)ccc3n2CCN(CC)CC)cc1 | {
"ESOL (logS)": -12.591337200000005,
"LogP": 5.101900000000005,
"Molecular Weight": 408.57100000000025,
"QED": 0.3456376744503153
} | C23H28N4OS | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[9*]n1c([14*])nc2cc(N=C=S)ccc21', '[4*]CC[8*]', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[8*]', '[9*]n1c([14*])nc2cc(N=C=S)ccc21', ['8', '9']], ['[8*]C[8*]', '[9*]n1c([14*])nc2cc... |
CN(C)S(=O)(=O)c1cccc(NC(=O)CC2CCCCC2)c1 | {
"ESOL (logS)": -7.0804192000000015,
"LogP": 2.8458000000000014,
"Molecular Weight": 324.44600000000014,
"QED": 0.9054321481133044
} | C16H24N2O3S | ['[5*]N(C)C', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[15*]C1CCCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N(C)C', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[15*]C1CCCCC1', ['8', '15']]] |
Cc1cccc(C(=O)NC(C)C(=O)Nc2cc(C(C)C)n[nH]2)c1 | {
"ESOL (logS)": -6.730279400000001,
"LogP": 2.5985200000000006,
"Molecular Weight": 314.389,
"QED": 0.7925146794717394
} | C17H22N4O2 | ['[16*]c1cccc(C)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[14*]c1cc([14*])[nH]n1', '[8*]C(C)C'] | [['[1*]C([6*])=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*]', '[14*]c1cc([14*])[nH]n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cccc(C)c1', ['6', '16']], ['[8*]C(C)C', '[14*]c1cc([14*])[nH]n1', ['8', '14']]] |
CCCNC(=O)CSc1ncnc2c1cnn2-c1ccccc1 | {
"ESOL (logS)": -7.3812546,
"LogP": 2.4338000000000006,
"Molecular Weight": 327.41300000000007,
"QED": 0.5559393481128214
} | C16H17N5OS | ['[4*]CCC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1ncc2c([14*])ncnc21', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[9*]n1ncc2c([14*])ncnc21', '[16*]c1ccccc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1ncc2c([14*])ncnc21', ['11', '14']]] |
CCC1(c2ccccc2)c2cc(Cl)ccc2NC(=O)N1C | {
"ESOL (logS)": -5.869558800000002,
"LogP": 4.470900000000003,
"Molecular Weight": 300.789,
"QED": 0.871640004564682
} | C17H17ClN2O | ['CCC1(c2ccccc2)c2cc(Cl)ccc2NC(=O)N1C'] | [] |
Cc1n[nH]c(C)c1C[C@H](C)C(=O)Nc1cccc(COC(C)C)c1 | {
"ESOL (logS)": -9.106922,
"LogP": 3.7688400000000026,
"Molecular Weight": 329.4440000000001,
"QED": 0.8123629231262622
} | C19H27N3O2 | ['[16*]c1c(C)n[nH]c1C', '[1*]C(=O)[C@@H](C)C[8*]', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[3*]O[3*]', '[4*]C(C)C'] | [['[1*]C(=O)[C@@H](C)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C(=O)[C@@H](C)C[8*]', '[16*]c1c(C)n[nH]c1C', ['8', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
O=C(c1cccc(-n2cccn2)c1)N1CCC(F)(F)[C@@H](Oc2ccc3ccccc3n2)C1 | {
"ESOL (logS)": -7.903624200000004,
"LogP": 4.349300000000004,
"Molecular Weight": 434.44600000000014,
"QED": 0.4792636752041915
} | C24H20F2N4O2 | ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[9*]n1cccn1', '[5*]N1CCC(F)(F)[C@@H]([15*])C1', '[3*]O[3*]', '[14*]c1ccc2ccccc2n1'] | [['[1*]C([6*])=O', '[5*]N1CCC(F)(F)[C@@H]([15*])C1', ['1', '5']], ['[3*]O[3*]', '[14*]c1ccc2ccccc2n1', ['3', '14']], ['[3*]O[3*]', '[5*]N1CCC(F)(F)[C@@H]([15*])C1', ['3', '15']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[9*]n1cccn1', '[16*]c1cccc([16*])c1', ['9', '16']]] |
CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCCN)cc3)nc2n(CCC)c1=O | {
"ESOL (logS)": -9.691666600000001,
"LogP": 0.8270000000000007,
"Molecular Weight": 428.4930000000003,
"QED": 0.43734564707722223
} | C21H28N6O4 | ['[8*]CCC', '[9*]n1c(=O)c2[nH]c([14*])nc2n([9*])c1=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CCN', '[8*]CCC'] | [['[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']], ['[4*]CCN', '[5*]N[5*]', ['4', '5']], ['[8*]CCC', '[9*]n1c(=O)c2[nH]c([14*])nc2n([9*])c1=O', ['8', '9']], ['[8*]CCC', '[9*]n1c(=O)c2[nH]c([14*])nc2n([9*])c1=O', ['8', '9']], ['[... |
COC(=O)Cn1cnc2c(-c3ccc(Cl)cc3)noc2c1=O | {
"ESOL (logS)": -4.763241799999999,
"LogP": 1.8778999999999997,
"Molecular Weight": 319.7040000000001,
"QED": 0.6849229840156924
} | C14H10ClN3O4 | ['[3*]OC', '[1*]C(=O)C[8*]', '[9*]n1cnc2c([14*])noc2c1=O', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2c([14*])noc2c1=O', ['8', '9']], ['[9*]n1cnc2c([14*])noc2c1=O', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
CCC1(C)CC(=O)N(c2ccc(F)c(Cl)c2)C(=O)C1 | {
"ESOL (logS)": -5.182870000000001,
"LogP": 3.5488000000000026,
"Molecular Weight": 283.73,
"QED": 0.7785415891899893
} | C14H15ClFNO2 | ['[8*]CC', '[10*]N1C(=O)CC([15*])(C)CC1=O', '[16*]c1ccc(F)c(Cl)c1'] | [['[8*]CC', '[10*]N1C(=O)CC([15*])(C)CC1=O', ['8', '15']], ['[10*]N1C(=O)CC([15*])(C)CC1=O', '[16*]c1ccc(F)c(Cl)c1', ['10', '16']]] |
CN(C(=O)c1ccco1)c1ccccc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 | {
"ESOL (logS)": -10.204664000000005,
"LogP": 5.1036000000000055,
"Molecular Weight": 479.5800000000002,
"QED": 0.38598520565264915
} | C30H29N3O3 | ['[5*]N([5*])C', '[1*]C([6*])=O', '[14*]c1ccco1', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C([8*])[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N([5*])C', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]C([... |
COCc1ccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CCN(C)CCc3ccccn3)c2=O)cc1 | {
"ESOL (logS)": -13.370090000000005,
"LogP": 4.027820000000003,
"Molecular Weight": 534.6070000000003,
"QED": 0.29077112646078046
} | C30H32F2N4O3 | ['[3*]OC', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[9*]n1c(C)c([16*])c(=O)n([9*])c1=O', '[8*]C[8*]', '[16*]c1c(F)cccc1F', '[4*]CC[8*]', '[5*]N([5*])C', '[4*]CC[8*]', '[14*]c1ccccn1'] | [['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[8*]C[8*]', '[9*]n1c(C)c([16*])c(=O)n([9*])c1=O', ['8', '9']], ['[4*]CC[8*]', '[9*]n1c(C)c([16*])c(=O)n([9*])c1=O', ['8', '9']], ['[4*]CC[8*]', '[14*]c1ccccn1', ['8', '14']], ['[4*]C[8*]', '[1... |
COc1cc(N)c(Cl)cc1C(=O)NCC1CCN(Cc2cccn2C)CC1 | {
"ESOL (logS)": -8.075792000000002,
"LogP": 2.9113000000000016,
"Molecular Weight": 390.9150000000002,
"QED": 0.7436893419308108
} | C20H27ClN4O2 | ['[3*]OC', '[16*]c1cc(N)c(Cl)cc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[14*]c1cccn1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc(N)c(Cl)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(N)c(Cl)cc1[16*]', ['6', '16']], ['[4*]C[8*]', '[14*]c1cccn1C', ['8', '14']], ['[4*]C[8*]', '[5*]N1CCC(... |
CN(Cc1cccs1)C(=O)CNC(=O)c1cc2sccc2n1C | {
"ESOL (logS)": -6.992794000000001,
"LogP": 2.689700000000001,
"Molecular Weight": 347.46500000000003,
"QED": 0.7714241526685348
} | C16H17N3O2S2 | ['[5*]N([5*])C', '[4*]C[8*]', '[14*]c1cccs1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2sccc2n1C'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2sccc2n1C', ['6', '14']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
O=C(N1CCCCC1)C1(c2cccc(Cl)c2)CC1 | {
"ESOL (logS)": -5.021344600000003,
"LogP": 3.3841000000000028,
"Molecular Weight": 263.76800000000003,
"QED": 0.801042294056309
} | C15H18ClNO | ['[1*]C([6*])=O', '[5*]N1CCCCC1', '[15*]C1([15*])CC1', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N1CCCCC1', ['1', '5']], ['[1*]C([6*])=O', '[15*]C1([15*])CC1', ['6', '15']], ['[15*]C1([15*])CC1', '[16*]c1cccc(Cl)c1', ['15', '16']]] |
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