smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CC(C)[C@@H]1CCC[NH+](CC[C@@H]2CCC[C@]2([NH3+])CO)CC1 | {
"ESOL (logS)": -5.3489036000000025,
"LogP": 0.4906000000000028,
"Molecular Weight": 284.48800000000006,
"QED": 0.6761203095126099
} | C17H36N2O+2 | ['[8*]C(C)C', '[5*][NH+]1CCC[C@@H]([15*])CC1', '[4*]CC[8*]', '[15*][C@@H]1CCC[C@@]1([15*])[NH3+]', '[8*]CO'] | [['[4*]CC[8*]', '[5*][NH+]1CCC[C@@H]([15*])CC1', ['4', '5']], ['[8*]C(C)C', '[5*][NH+]1CCC[C@@H]([15*])CC1', ['8', '15']], ['[4*]CC[8*]', '[15*][C@@H]1CCC[C@@]1([15*])[NH3+]', ['8', '15']], ['[8*]CO', '[15*][C@@H]1CCC[C@@]1([15*])[NH3+]', ['8', '15']]] |
CC(=O)c1ccc(N2CCN(C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)CC2)cc1 | {
"ESOL (logS)": -8.3871474,
"LogP": 2.9152000000000013,
"Molecular Weight": 419.44700000000006,
"QED": 0.5776811319275833
} | C22H24F3N3O2 | ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[C@H](N)C[8*]', '[16*]c1cc(F)c(F)cc1F'] | [['[1*]C(=O)C[C@H](N)C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C(=O)C[C@H](N)C[8*]', '[16*]c1cc(F)c(F)cc1F', ['8', '16']]] |
CCN(C/C=C/c1ccc(-c2ccccc2)cc1)Cc1ccc2c(c1)OCCC2.Cl | {
"ESOL (logS)": -11.672466200000004,
"LogP": 6.635700000000006,
"Molecular Weight": 419.99600000000015,
"QED": 0.4254296118329852
} | C27H30ClNO | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC=[7*]', '[7*]=Cc1ccc([16*])cc1', '[16*]c1ccccc1', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCCC2', 'Cl'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC=[7*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC=[7*]', '[7*]=Cc1ccc([16*])cc1', ['7', '7']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCCC2', ['8', '16']], ['[7*]=Cc1ccc([16*])cc1', '[16*]c1ccccc1', ['16', '16']]] |
CCc1nc2cc(NC(=O)C(C)NC(C)=O)ccc2o1 | {
"ESOL (logS)": -5.2784886,
"LogP": 1.8532999999999995,
"Molecular Weight": 275.30800000000005,
"QED": 0.8915118775070873
} | C14H17N3O3 | ['[8*]CC', '[14*]c1nc2cc([16*])ccc2o1', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2cc([16*])ccc2o1', ['5', '16']], ['[8*]CC', '[14*]c1nc2cc([16*])ccc2o1', ['8', '14']]] |
CCCN(C)C(=O)c1ccc(N(c2ccccc2)[C@H]2C[C@@H]3CC[C@H](C2)N3CCc2ccccc2)cc1 | {
"ESOL (logS)": -13.411664800000006,
"LogP": 6.5448000000000075,
"Molecular Weight": 481.6840000000003,
"QED": 0.34693211811160535
} | C32H39N3O | ['[4*]CCC', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N([5*])[5*]', '[16*]c1ccccc1', '[5*]N1[C@@H]2CC[C@H]1C[C@H]([15*])C2', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CCC', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[8*]', '[5*]N1[C@@H]2CC[C@H]1C[C@H]([15*])C2', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']], ['[5*]N([5*])[5*]', '[5*]N1[C@@H]2CC[C@H]1C[C@H]([15*]... |
CC(C)CC(C)(NC(=O)c1ccc(-n2ccnn2)cc1)C(N)=O | {
"ESOL (logS)": -6.584273399999999,
"LogP": 1.2871999999999997,
"Molecular Weight": 315.37700000000007,
"QED": 0.8379012426695103
} | C16H21N5O2 | ['[4*]C(C)(CC(C)C)C(N)=O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[9*]n1ccnn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(CC(C)C)C(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[9*]n1ccnn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
O=C(NC1CCN(S(=O)(=O)c2ccc(CN3CCC3)cc2)CC1)c1cc(C2CC2)on1 | {
"ESOL (logS)": -8.788957400000001,
"LogP": 2.3407999999999998,
"Molecular Weight": 444.55700000000036,
"QED": 0.7043185879060518
} | C22H28N4O4S | ['[1*]C([6*])=O', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N1CCC1', '[14*]c1cc([14*])on1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCC1', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[4*]C[8*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['8', '16'... |
O=C(NO)c1cccc2c1CN(c1nc3ccccc3s1)C2 | {
"ESOL (logS)": -4.6378342,
"LogP": 2.935500000000001,
"Molecular Weight": 311.36600000000004,
"QED": 0.5639777724806656
} | C16H13N3O2S | ['[6*]C(=O)NO', '[5*]N1Cc2cccc([16*])c2C1', '[14*]c1nc2ccccc2s1'] | [['[5*]N1Cc2cccc([16*])c2C1', '[14*]c1nc2ccccc2s1', ['5', '14']], ['[6*]C(=O)NO', '[5*]N1Cc2cccc([16*])c2C1', ['6', '16']]] |
O=S(=O)(c1cccnc1)N1CCC2(CCCCC2)C1 | {
"ESOL (logS)": -4.389131600000001,
"LogP": 2.4265000000000008,
"Molecular Weight": 280.393,
"QED": 0.8357099203307232
} | C14H20N2O2S | ['[12*]S(=O)(=O)c1cccnc1', '[5*]N1CCC2(CCCCC2)C1'] | [['[5*]N1CCC2(CCCCC2)C1', '[12*]S(=O)(=O)c1cccnc1', ['5', '12']]] |
CCCCN(C(C)=O)c1nnc(NC(C)=O)s1 | {
"ESOL (logS)": -5.772437200000001,
"LogP": 1.6495,
"Molecular Weight": 256.33099999999996,
"QED": 0.868778931075143
} | C10H16N4O2S | ['[4*]CCCC', '[5*]N([5*])[5*]', '[1*]C(C)=O', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']]] |
CCCCOc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)COC)C[C@@H]2C(=O)NO)cc1 | {
"ESOL (logS)": -9.409882000000003,
"LogP": 0.2651000000000018,
"Molecular Weight": 429.4950000000002,
"QED": 0.2759510001737922
} | C18H27N3O7S | ['[4*]CCCC', '[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1C[C@@H]([15*])C[C@@H]1[13*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]OC', '[6*]C(=O)NO'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCCC', ['3', '4']], ['[3*]OC', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[5*]N1C[C@@H]([15*])C[C@@H]1[13*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[5*]N1C[C@@H]([15*])C[C@@H]1[13*... |
CC(C)c1[nH]c(-c2cccc3c2OCO3)nc1C#N | {
"ESOL (logS)": -4.3370198,
"LogP": 2.8004800000000003,
"Molecular Weight": 255.27699999999996,
"QED": 0.8952335965958224
} | C14H13N3O2 | ['[8*]C(C)C', '[14*]c1nc(C#N)c([14*])[nH]1', '[16*]c1cccc2c1OCO2'] | [['[8*]C(C)C', '[14*]c1nc(C#N)c([14*])[nH]1', ['8', '14']], ['[14*]c1nc(C#N)c([14*])[nH]1', '[16*]c1cccc2c1OCO2', ['14', '16']]] |
CCC(C)C(NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)c1ccc(-c2ccc(Cl)cc2Cl)o1)C(=O)OC | {
"ESOL (logS)": -15.826279000000003,
"LogP": 4.405600000000004,
"Molecular Weight": 685.6050000000002,
"QED": 0.22614906033209978
} | C34H38Cl2N4O7 | ['[1*]C(=O)C([4*])C(C)CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)C([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[14*]c1ccc([14*])o1', '[16*]c1ccc(Cl)cc1Cl', '[3*]OC'] | [['[1*]C(=O)C([4*])C(C)CC', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C(=O)C([4*])C(C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]... |
COC(=O)CC(N)C(=O)c1cc(Cl)ccc1OC | {
"ESOL (logS)": -5.724211,
"LogP": 1.4217,
"Molecular Weight": 271.70000000000005,
"QED": 0.6472080022515551
} | C12H14ClNO4 | ['[3*]OC', '[1*]C(=O)CC(N)C([6*])=O', '[16*]c1ccc(Cl)cc1[16*]', '[3*]OC'] | [['[1*]C(=O)CC(N)C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[1*]C(=O)CC(N)C([6*])=O', '[16*]c1ccc(Cl)cc1[16*]', ['6', '16']]] |
CCCC(NC(N)=O)C(=O)NCC1(c2ccccc2)CCCC1 | {
"ESOL (logS)": -8.202592600000001,
"LogP": 2.451600000000001,
"Molecular Weight": 317.43300000000016,
"QED": 0.7214646036936824
} | C18H27N3O2 | ['[1*]C(=O)C([4*])CCC', '[5*]N[5*]', '[1*]C(N)=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1([15*])CCCC1', '[16*]c1ccccc1'] | [['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])CCC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])CCC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[15*]C1([15*])CCCC1', ['8', '15']], ['[15*]C1([15*])CCCC1', '[16*]c1ccccc1', ['15', '16']]] |
O=C(/C=C\c1ccccc1F)N1N=C(c2ccncc2)OC1c1c[nH]c2ccccc12 | {
"ESOL (logS)": -7.946826800000001,
"LogP": 4.6346000000000025,
"Molecular Weight": 412.4240000000001,
"QED": 0.4968318213560016
} | C24H17FN4O2 | ['[7*]=CC(=O)N1N=C(c2ccncc2)OC1[13*]', '[7*]=Cc1ccccc1F', '[16*]c1c[nH]c2ccccc12'] | [['[7*]=CC(=O)N1N=C(c2ccncc2)OC1[13*]', '[7*]=Cc1ccccc1F', ['7', '7']], ['[7*]=CC(=O)N1N=C(c2ccncc2)OC1[13*]', '[16*]c1c[nH]c2ccccc12', ['13', '16']]] |
CCCOC(=O)C1CC(=O)N(Cc2ccccn2)C1 | {
"ESOL (logS)": -5.7737948,
"LogP": 1.3833,
"Molecular Weight": 262.309,
"QED": 0.7522100742431655
} | C14H18N2O3 | ['[4*]CCC', '[3*]O[3*]', '[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', '[8*]C[8*]', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[8*]C[8*]', '[10*]N1CC([15*])CC1=O', ['8', '10']], ['[8*]C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
O=C(Nc1ccccc1CN1CCNC1=O)C1CC=CCC1 | {
"ESOL (logS)": -5.9712768,
"LogP": 2.5066000000000006,
"Molecular Weight": 299.374,
"QED": 0.8391978996610371
} | C17H21N3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[8*]C[8*]', '[10*]N1CCNC1=O', '[15*]C1CC=CCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC=CCC1', ['6', '15']], ['[8*]C[8*]', '[10*]N1CCNC1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CCCCCCCCCCCCOc1ccc2[nH]cc(CCN)c2c1 | {
"ESOL (logS)": -15.832510600000004,
"LogP": 5.968800000000005,
"Molecular Weight": 344.5430000000001,
"QED": 0.4148278347677691
} | C22H36N2O | ['[4*]CCCCCCCCCCCC', '[3*]O[3*]', '[16*]c1ccc2[nH]cc([16*])c2c1', '[8*]CCN'] | [['[3*]O[3*]', '[4*]CCCCCCCCCCCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2[nH]cc([16*])c2c1', ['3', '16']], ['[8*]CCN', '[16*]c1ccc2[nH]cc([16*])c2c1', ['8', '16']]] |
COC1CCCOC12CCN(C(=O)CCCc1cn[nH]c1)CC2 | {
"ESOL (logS)": -6.4117802,
"LogP": 1.919,
"Molecular Weight": 321.421,
"QED": 0.8995233861988631
} | C17H27N3O3 | ['[3*]OC', '[5*]N1CCC2(CC1)OCCCC2[15*]', '[1*]C(=O)CCC[8*]', '[16*]c1cn[nH]c1'] | [['[1*]C(=O)CCC[8*]', '[5*]N1CCC2(CC1)OCCCC2[15*]', ['1', '5']], ['[3*]OC', '[5*]N1CCC2(CC1)OCCCC2[15*]', ['3', '15']], ['[1*]C(=O)CCC[8*]', '[16*]c1cn[nH]c1', ['8', '16']]] |
COc1cc(N(C)C)ccc1CNc1cc(Cl)c(/N=C/N(C)C)c(Cl)c1 | {
"ESOL (logS)": -10.229015800000003,
"LogP": 4.901500000000004,
"Molecular Weight": 395.33400000000006,
"QED": 0.5347755269880927
} | C19H24Cl2N4O | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N(C)C', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1cc(Cl)c(/N=C/N(C)C)c(Cl)c1'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N(C)C', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cc(Cl)c(/N=C/N(C)C)c(Cl)c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
CC(C)(C)c1cnc2c(c1)CCc1cc(Cl)ccc1C2=C1CCN(C(=O)Cc2ccncc2)CC1 | {
"ESOL (logS)": -8.037218800000007,
"LogP": 6.193100000000008,
"Molecular Weight": 486.05900000000037,
"QED": 0.4342217688999416
} | C30H32ClN3O | ['[8*]C(C)(C)C', '[7*]=C1c2ccc(Cl)cc2CCc2cc([16*])cnc21', '[5*]N1CCC(=[7*])CC1', '[1*]C(=O)C[8*]', '[16*]c1ccncc1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC(=[7*])CC1', ['1', '5']], ['[7*]=C1c2ccc(Cl)cc2CCc2cc([16*])cnc21', '[5*]N1CCC(=[7*])CC1', ['7', '7']], ['[8*]C(C)(C)C', '[7*]=C1c2ccc(Cl)cc2CCc2cc([16*])cnc21', ['8', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccncc1', ['8', '16']]] |
Cc1ccc2nc(CSc3ccccn3)cc(=O)n2c1 | {
"ESOL (logS)": -5.181645800000001,
"LogP": 2.690220000000001,
"Molecular Weight": 283.35600000000005,
"QED": 0.6933828803620424
} | C15H13N3OS | ['[14*]c1cc(=O)n2cc(C)ccc2n1', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1ccccn1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1cc(=O)n2cc(C)ccc2n1', ['8', '14']], ['[11*]S[11*]', '[14*]c1ccccn1', ['11', '14']]] |
N#CCCCCS(=O)(=O)NC1CCCOc2ccccc21 | {
"ESOL (logS)": -7.445654,
"LogP": 2.513580000000001,
"Molecular Weight": 308.403,
"QED": 0.8189443097175013
} | C15H20N2O3S | ['[12*]S(=O)(=O)CCCCC#N', '[5*]NC1CCCOc2ccccc21'] | [['[5*]NC1CCCOc2ccccc21', '[12*]S(=O)(=O)CCCCC#N', ['5', '12']]] |
COc1ccccc1-c1nnc(C2CCN(Cc3ccco3)C2)o1 | {
"ESOL (logS)": -7.257732600000002,
"LogP": 3.327700000000002,
"Molecular Weight": 325.36800000000005,
"QED": 0.7167762463764085
} | C18H19N3O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[14*]c1nnc([14*])o1', '[5*]N1CCC([15*])C1', '[4*]C[8*]', '[14*]c1ccco1'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCC([15*])C1', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[14*]c1nnc([14*])o1', '[5*]N1CCC([15*])C1', ['14', '15']], ['[14*]c1nnc([14*])o1', '[16*]c1ccccc1[16*]', ['14', '16']]] |
Cn1/c(=N/C(=O)CCNS(=O)(=O)c2cccs2)[nH]c2cc(Cl)ccc21 | {
"ESOL (logS)": -6.821997400000001,
"LogP": 2.0172,
"Molecular Weight": 398.8970000000001,
"QED": 0.6876134473489489
} | C15H15ClN4O3S2 | ['[4*]CCC(=O)/N=c1\\[nH]c2cc(Cl)ccc2n1C', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccs1'] | [['[4*]CCC(=O)/N=c1\\[nH]c2cc(Cl)ccc2n1C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccs1', ['5', '12']]] |
O=c1c2nnsc2ncn1CCCn1ccnc1 | {
"ESOL (logS)": -4.235171599999999,
"LogP": 0.5347999999999998,
"Molecular Weight": 262.298,
"QED": 0.6851832980299863
} | C10H10N6OS | ['[9*]n1cnc2snnc2c1=O', '[8*]CCC[8*]', '[9*]n1ccnc1'] | [['[8*]CCC[8*]', '[9*]n1cnc2snnc2c1=O', ['8', '9']], ['[8*]CCC[8*]', '[9*]n1ccnc1', ['8', '9']]] |
COc1ccc(NC(=O)CN(C)C(=O)c2cnc(C)cn2)cc1 | {
"ESOL (logS)": -6.040660600000001,
"LogP": 1.5043199999999999,
"Molecular Weight": 314.345,
"QED": 0.9039278462208945
} | C16H18N4O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[14*]c1cnc(C)cn1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cnc(C)cn1', ['6', '14']]] |
Cc1cc(Cl)n2nc3nc4ccccc4cc3c2n1 | {
"ESOL (logS)": -3.379271000000001,
"LogP": 3.392520000000002,
"Molecular Weight": 268.707,
"QED": 0.4592116432398891
} | C14H9ClN4 | ['Cc1cc(Cl)n2nc3nc4ccccc4cc3c2n1'] | [] |
O=C(O[C@@H]1[C@@H](O)CO[C@H]1[C@@]1(c2ccc(O)c(O)c2)CC[C@H](Cc2ccc(O)c(O)c2)C(=O)O1)c1cc(O)cc(O)c1 | {
"ESOL (logS)": -7.997813200000003,
"LogP": 2.2967000000000013,
"Molecular Weight": 568.5310000000004,
"QED": 0.16907896055597657
} | C29H28O12 | ['[1*]C([6*])=O', '[3*]O[3*]', '[13*][C@]1([C@@H]2OC[C@H](O)[C@H]2[15*])CC[C@H]([15*])C(=O)O1', '[16*]c1ccc(O)c(O)c1', '[8*]C[8*]', '[16*]c1ccc(O)c(O)c1', '[16*]c1cc(O)cc(O)c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[13*][C@]1([C@@H]2OC[C@H](O)[C@H]2[15*])CC[C@H]([15*])C(=O)O1', ['3', '15']], ['[1*]C([6*])=O', '[16*]c1cc(O)cc(O)c1', ['6', '16']], ['[8*]C[8*]', '[13*][C@]1([C@@H]2OC[C@H](O)[C@H]2[15*])CC[C@H]([15*])C(=O)O1', ['8', '15']], ['[8*]C[8*]', '[16*]c1ccc(O)c(O)c1... |
OC[C@H]1OC(n2cnc3c(NC4CCCC[C@@H]4c4ccccc4)ncnc32)[C@H](O)[C@@H]1O | {
"ESOL (logS)": -6.312974799999999,
"LogP": 1.5760999999999994,
"Molecular Weight": 425.48900000000003,
"QED": 0.4854910441331648
} | C22H27N5O4 | ['[8*]CO', '[13*]C1O[C@H]([13*])[C@@H](O)[C@H]1O', '[9*]n1cnc2c([14*])ncnc21', '[5*]N[5*]', '[15*]C1CCCC[C@@H]1[15*]', '[16*]c1ccccc1'] | [['[5*]N[5*]', '[9*]n1cnc2c([14*])ncnc21', ['5', '14']], ['[5*]N[5*]', '[15*]C1CCCC[C@@H]1[15*]', ['5', '15']], ['[8*]CO', '[13*]C1O[C@H]([13*])[C@@H](O)[C@H]1O', ['8', '13']], ['[9*]n1cnc2c([14*])ncnc21', '[13*]C1O[C@H]([13*])[C@@H](O)[C@H]1O', ['9', '13']], ['[15*]C1CCCC[C@@H]1[15*]', '[16*]c1ccccc1', ['15', '16']]] |
Cc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)CSC1(C)C | {
"ESOL (logS)": -11.2131564,
"LogP": 2.7511200000000002,
"Molecular Weight": 597.7340000000003,
"QED": 0.40307129475500086
} | C31H39N3O7S | ['[16*]c1ccccc1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CSC(C)(C)[C@H]1[13*]', '[1*]C(=O)[C@@H](O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[15*][C@H]1CO[C@H]2OCC[C@H]21'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H](O)[C@@H]([4*])C[8*]', '[5*]N1CSC(C)(C)[C@H]1[13*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*][C@H]1CO[C@H]2OCC[C@H]21', ['3', '15']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[... |
Cc1ocnc1CNC(=O)Nc1ccc2oc(C(C)(C)C)nc2c1 | {
"ESOL (logS)": -5.992261000000002,
"LogP": 3.743420000000002,
"Molecular Weight": 328.37200000000007,
"QED": 0.7636200511233335
} | C17H20N4O3 | ['[14*]c1ncoc1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1nc2cc([16*])ccc2o1', '[8*]C(C)(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2cc([16*])ccc2o1', ['5', '16']], ['[4*]C[8*]', '[14*]c1ncoc1C', ['8', '14']], ['[8*]C(C)(C)C', '[14*]c1nc2cc([16*])ccc2o1', ['8', '14']]] |
CCOC(=O)N1CCN(Cn2nc(-c3ccco3)n(C)c2=S)CC1 | {
"ESOL (logS)": -5.674773100000001,
"LogP": 1.94269,
"Molecular Weight": 351.43200000000013,
"QED": 0.7844091162545965
} | C15H21N5O3S | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCN(C[8*])CC1', '[9*]n1nc([14*])n(C)c1=S', '[14*]c1ccco1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCN(C[8*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N1CCN(C[8*])CC1', '[9*]n1nc([14*])n(C)c1=S', ['8', '9']], ['[9*]n1nc([14*])n(C)c1=S', '[14*]c1ccco1', ['14', '14']]] |
CCNC(=O)CSc1nnc(-c2ccc(OC)cc2)o1 | {
"ESOL (logS)": -6.8799996,
"LogP": 1.9734,
"Molecular Weight": 293.348,
"QED": 0.8205369803693172
} | C13H15N3O3S | ['[4*]CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc([14*])o1', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
O[C@@H]1[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)SC[C@@H]1O | {
"ESOL (logS)": -6.875336600000001,
"LogP": 2.663600000000001,
"Molecular Weight": 503.7530000000001,
"QED": 0.37207782159138625
} | C16H15ClIN5O2S | ['[13*][C@H]1SC[C@H](O)[C@@H]1O', '[9*]n1cnc2c([14*])nc(Cl)nc21', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(I)c1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cnc2c([14*])nc(Cl)nc21', ['5', '14']], ['[4*]C[8*]', '[16*]c1cccc(I)c1', ['8', '16']], ['[9*]n1cnc2c([14*])nc(Cl)nc21', '[13*][C@H]1SC[C@H](O)[C@@H]1O', ['9', '13']]] |
COCCC(=O)N1CCC(Cc2nccs2)CC1 | {
"ESOL (logS)": -6.1752094,
"LogP": 1.9606999999999999,
"Molecular Weight": 268.382,
"QED": 0.8195880018737278
} | C13H20N2O2S | ['[3*]OC', '[1*]C(=O)CC[4*]', '[5*]N1CCC([15*])CC1', '[8*]C[8*]', '[14*]c1nccs1'] | [['[1*]C(=O)CC[4*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]OC', '[1*]C(=O)CC[4*]', ['3', '4']], ['[8*]C[8*]', '[14*]c1nccs1', ['8', '14']], ['[8*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
CCCCCC(O)/C=C/[C@H]1CCC[C@@](O)(CCCC(=O)[O-])C1.[Na+] | {
"ESOL (logS)": -8.494937400000001,
"LogP": -0.6706999999999972,
"Molecular Weight": 334.432,
"QED": 0.31541278799360073
} | C18H31NaO4 | ['[7*]=CC(O)CCCCC', '[7*]=C[C@H]1CCC[C@]([15*])(O)C1', '[8*]CCCC(=O)[O-]', '[Na+]'] | [['[7*]=CC(O)CCCCC', '[7*]=C[C@H]1CCC[C@]([15*])(O)C1', ['7', '7']], ['[8*]CCCC(=O)[O-]', '[7*]=C[C@H]1CCC[C@]([15*])(O)C1', ['8', '15']]] |
CNC(=O)c1cccc(Nc2ncnc(N3CCC(OCc4ccc(OC(F)(F)F)cc4)CC3)n2)c1 | {
"ESOL (logS)": -10.772651400000003,
"LogP": 4.059000000000004,
"Molecular Weight": 502.4970000000002,
"QED": 0.4757672324276967
} | C24H25F3N6O3 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[14*]c1ncnc([14*])n1', '[5*]N1CCC([15*])CC1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]OC(F)(F)F'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[3*]OC(F)(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncnc([14*])n1', ['5', '14']], ['[5*]N1CCC([15*])CC1', '[14*]c1ncnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[1... |
CC(=O)NCC(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1 | {
"ESOL (logS)": -7.234977000000001,
"LogP": 0.7694000000000003,
"Molecular Weight": 515.5250000000002,
"QED": 0.5073421484064289
} | C23H27F2N9O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[14*]c1nc([14*])nc([14*])n1', '[5*]N1CCOCC1', '[9*]n1c([14*])nc2ccccc21', '[8*]C(F)F'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N1CCOCC1', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[8*]C(F)F', '[9*]n1c([14*])nc2ccccc21', ['8', '... |
COC(=O)CSc1nc2ccccc2c(=O)n1CC(C)C | {
"ESOL (logS)": -6.5036874000000005,
"LogP": 2.3175999999999997,
"Molecular Weight": 306.3870000000001,
"QED": 0.4818063277572114
} | C15H18N2O3S | ['[3*]OC', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1c([14*])nc2ccccc2c1=O', '[8*]CC(C)C'] | [['[1*]C(=O)C[4*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]CC(C)C', '[9*]n1c([14*])nc2ccccc2c1=O', ['8', '9']], ['[11*]S[11*]', '[9*]n1c([14*])nc2ccccc2c1=O', ['11', '14']]] |
CCOC(=O)C1CCN(c2ncnc(Oc3ccc(CCC(C)=O)cc3)c2[N+](=O)[O-])CC1 | {
"ESOL (logS)": -10.840592400000002,
"LogP": 3.478200000000003,
"Molecular Weight": 442.4720000000003,
"QED": 0.32585886065648934
} | C22H26N4O6 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[14*]c1ncnc([14*])c1[N+](=O)[O-]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[8*]CCC(C)=O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncnc([14*])c1[N+](=O)[O-]', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCC([15*])CC1', '[14*]c1ncnc([14*])c1[N+](=O)[O-]', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '... |
Cc1ccc(-c2ccc[n+](CC(=O)c3ccc(O)c(O)c3)n2)cc1 | {
"ESOL (logS)": -6.058737800000001,
"LogP": 2.6386200000000013,
"Molecular Weight": 321.356,
"QED": 0.44000419527450774
} | C19H17N2O3+ | ['[16*]c1ccc(C)cc1', '[6*]C(=O)C[n+]1cccc([14*])n1', '[16*]c1ccc(O)c(O)c1'] | [['[6*]C(=O)C[n+]1cccc([14*])n1', '[16*]c1ccc(O)c(O)c1', ['6', '16']], ['[6*]C(=O)C[n+]1cccc([14*])n1', '[16*]c1ccc(C)cc1', ['14', '16']]] |
COc1cc2c(cc1OC)CN(C(=O)NCCCn1cncn1)CC2 | {
"ESOL (logS)": -6.8750776,
"LogP": 1.4533,
"Molecular Weight": 345.403,
"QED": 0.8016629157241751
} | C17H23N5O3 | ['[3*]OC', '[5*]N1CCc2cc([16*])c([16*])cc2C1', '[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1cncn1'] | [['[1*]C([1*])=O', '[5*]N1CCc2cc([16*])c([16*])cc2C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[5*]N1CCc2cc([16*])c([16*])cc2C1', ['3', '16']], ['[3*]OC', '[5*]N1CCc2cc([16*])c([16*])cc2C1', ['3', '16']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[8*]', '[9*]n1cncn1', ['8', '9']]] |
CCCC[C@H]1C(=S)c2cc(C(=O)[O-])ccc2N=C1C | {
"ESOL (logS)": -5.925778,
"LogP": 2.6805000000000003,
"Molecular Weight": 274.365,
"QED": 0.7931573139019679
} | C15H16NO2S- | ['[8*]CCCC', '[15*][C@H]1C(=S)c2cc([16*])ccc2N=C1C', '[6*]C(=O)[O-]'] | [['[6*]C(=O)[O-]', '[15*][C@H]1C(=S)c2cc([16*])ccc2N=C1C', ['6', '16']], ['[8*]CCCC', '[15*][C@H]1C(=S)c2cc([16*])ccc2N=C1C', ['8', '15']]] |
CCCN1C[C@@H](N(Cc2ccccc2C)c2ccc(C#N)c(Cl)c2)CC1=O | {
"ESOL (logS)": -9.308511400000002,
"LogP": 4.537600000000004,
"Molecular Weight": 381.9070000000001,
"QED": 0.7376487210040849
} | C22H24ClN3O | ['[8*]CCC', '[10*]N1C[C@@H]([15*])CC1=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1C', '[16*]c1ccc(C#N)c(Cl)c1'] | [['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc(C#N)c(Cl)c1', ['5', '16']], ['[5*]N([5*])[5*]', '[10*]N1C[C@@H]([15*])CC1=O', ['5', '15']], ['[8*]CCC', '[10*]N1C[C@@H]([15*])CC1=O', ['8', '10']], ['[4*]C[8*]', '[16*]c1ccccc1C', ['8', '16']]] |
COc1c(C/C=C/c2ccccc2)cc(C/C=C/c2ccccc2)c(O)c1OC | {
"ESOL (logS)": -11.622600200000004,
"LogP": 5.921200000000006,
"Molecular Weight": 386.4910000000001,
"QED": 0.5220694223869538
} | C26H26O3 | ['[3*]OC', '[16*]c1cc([16*])c(O)c([16*])c1[16*]', '[7*]=CC[8*]', '[7*]=Cc1ccccc1', '[7*]=CC[8*]', '[7*]=Cc1ccccc1', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c(O)c([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(O)c([16*])c1[16*]', ['3', '16']], ['[7*]=CC[8*]', '[7*]=Cc1ccccc1', ['7', '7']], ['[7*]=CC[8*]', '[7*]=Cc1ccccc1', ['7', '7']], ['[7*]=CC[8*]', '[16*]c1cc([16*])c(O)c([16*])c1[16*]', ['8', '16']], ['[7*]=CC[8*]', '[16*]c1cc([... |
Cc1c(Nc2nccs2)c(=O)n(-c2ccccc2)n1C | {
"ESOL (logS)": -5.0646796,
"LogP": 2.68452,
"Molecular Weight": 286.36,
"QED": 0.8051052368690393
} | C14H14N4OS | ['[9*]n1c(=O)c([16*])c(C)n1C', '[5*]N[5*]', '[14*]c1nccs1', '[16*]c1ccccc1'] | [['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']], ['[5*]N[5*]', '[9*]n1c(=O)c([16*])c(C)n1C', ['5', '16']], ['[9*]n1c(=O)c([16*])c(C)n1C', '[16*]c1ccccc1', ['9', '16']]] |
COCc1ccc(C(=O)Nc2nc(-c3ccc[nH]3)cs2)cc1 | {
"ESOL (logS)": -7.3152154000000005,
"LogP": 3.536900000000001,
"Molecular Weight": 313.382,
"QED": 0.7568878625333679
} | C16H15N3O2S | ['[3*]OC', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[14*]c1ccc[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1csc([14*])n1', '[14*]c1ccc[nH]1', ['14', '14']]] |
COc1ccc(CCC(=O)N2CCN(CC(C)O)CC2)cc1Cl | {
"ESOL (logS)": -7.2011822,
"LogP": 1.8061999999999998,
"Molecular Weight": 340.8510000000001,
"QED": 0.8577564648543103
} | C17H25ClN2O3 | ['[3*]OC', '[16*]c1ccc([16*])c(Cl)c1', '[1*]C(=O)CC[8*]', '[5*]N1CCN([5*])CC1', '[4*]CC(C)O'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[4*]CC(C)O', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C(=O)CC[8*]', '[16*]c1ccc([16*])c(Cl)c1', ['8', '16']]] |
CSc1ccc(C(=O)Nc2ccc(C(C)=O)c(C)c2)o1 | {
"ESOL (logS)": -6.635843800000001,
"LogP": 3.764820000000002,
"Molecular Weight": 289.356,
"QED": 0.6873489000834457
} | C15H15NO3S | ['[11*]SC', '[14*]c1ccc([14*])o1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', '[6*]C(C)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[6*]C(C)=O', '[16*]c1ccc([16*])c(C)c1', ['6', '16']], ['[11*]SC', '[14*]c1ccc([14*])o1', ['11', '14']]] |
CCOC(=O)Nc1ccc(NCc2ccsc2)cc1 | {
"ESOL (logS)": -7.332456200000001,
"LogP": 3.928600000000002,
"Molecular Weight": 276.361,
"QED": 0.8696269731780268
} | C14H16N2O2S | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccsc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccsc1', ['8', '16']]] |
O=C(N/N=C/c1cccc(OCc2cccc(C(F)(F)F)c2)c1)c1cc(O)c(O)c(O)c1 | {
"ESOL (logS)": -9.011575200000003,
"LogP": 4.165100000000004,
"Molecular Weight": 446.3810000000001,
"QED": 0.25812549571924276
} | C22H17F3N2O5 | ['[6*]C(=O)N/N=C/c1cccc([16*])c1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F', '[16*]c1cc(O)c(O)c(O)c1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[6*]C(=O)N/N=C/c1cccc([16*])c1', ['3', '16']], ['[6*]C(=O)N/N=C/c1cccc([16*])c1', '[16*]c1cc(O)c(O)c(O)c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CCSc1nc(C)cc(C(=O)NCC(C)O)n1 | {
"ESOL (logS)": -5.2959271999999995,
"LogP": 1.00762,
"Molecular Weight": 255.343,
"QED": 0.6064020791167577
} | C11H17N3O2S | ['[4*]CC', '[11*]S[11*]', '[14*]c1cc(C)nc([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(C)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)O', '[5*]N[5*]', ['4', '5']], ['[4*]CC', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[14*]c1cc(C)nc([14*])n1', ['6', '14']], ['[11*]S[11*]', '[14*]c1cc(C)nc([14*])n1', ['11', '14']]] |
Nc1cnc(-c2ccc(F)cc2)n(CC(=O)NC(Cc2ccccc2)C(=O)c2nc3cc(O)ccc3o2)c1=O | {
"ESOL (logS)": -10.184518400000002,
"LogP": 3.0888000000000018,
"Molecular Weight": 527.5120000000003,
"QED": 0.2603121848904268
} | C28H22FN5O5 | ['[9*]n1c([14*])ncc(N)c1=O', '[16*]c1ccc(F)cc1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C(C[8*])C([6*])=O', '[16*]c1ccccc1', '[14*]c1nc2cc(O)ccc2o1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C[8*])C([6*])=O', '[5*]N[5*]', ['4', '5']], ['[4*]C(C[8*])C([6*])=O', '[14*]c1nc2cc(O)ccc2o1', ['6', '14']], ['[1*]C(=O)C[8*]', '[9*]n1c([14*])ncc(N)c1=O', ['8', '9']], ['[4*]C(C[8*])C([6*])=O', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1c([14*])ncc(N)c1=O', '[16*]c1ccc... |
COCC1(O)CCN(C(=O)c2n[nH]c3c2CCC3)CC1(C)C | {
"ESOL (logS)": -4.2930828,
"LogP": 1.1479999999999995,
"Molecular Weight": 307.39400000000006,
"QED": 0.877811720486049
} | C16H25N3O3 | ['[3*]OC', '[4*]C[8*]', '[5*]N1CCC([15*])(O)C(C)(C)C1', '[1*]C([6*])=O', '[14*]c1n[nH]c2c1CCC2'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])(O)C(C)(C)C1', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1n[nH]c2c1CCC2', ['6', '14']], ['[4*]C[8*]', '[5*]N1CCC([15*])(O)C(C)(C)C1', ['8', '15']]] |
CCN1CC2(CCN(C(=O)C(O)Cc3ccccc3)CC2)OC1=O | {
"ESOL (logS)": -5.4275590000000005,
"LogP": 1.4232999999999996,
"Molecular Weight": 332.40000000000015,
"QED": 0.9052999553694799
} | C18H24N2O4 | ['[8*]CC', '[5*]N1CCC2(CC1)CN([10*])C(=O)O2', '[1*]C(=O)C(O)C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C(O)C[8*]', '[5*]N1CCC2(CC1)CN([10*])C(=O)O2', ['1', '5']], ['[8*]CC', '[5*]N1CCC2(CC1)CN([10*])C(=O)O2', ['8', '10']], ['[1*]C(=O)C(O)C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(=O)c1ccc(-n2c(N)c(C(=O)OC3CCCCC3)c3nc4ccccc4nc32)cc1 | {
"ESOL (logS)": -7.982890400000004,
"LogP": 4.848000000000004,
"Molecular Weight": 428.49200000000013,
"QED": 0.36843247213772634
} | C25H24N4O3 | ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', '[9*]n1c(N)c([16*])c2nc3ccccc3nc21', '[1*]C([6*])=O', '[3*]O[3*]', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*]C1CCCCC1', ['3', '15']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[9*]n1c(N)c([16*])c2nc3ccccc3nc21', ['6', '16']], ['[9*]n1c(N)c([16*])c2nc3ccccc3nc21', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
C=C[C@]1(C)CC[C@]2(C)[C@H](CC[C@H]3[C@@](C)(CO)C(=O)C=C[C@]32O)C1 | {
"ESOL (logS)": -5.020564400000001,
"LogP": 3.263700000000002,
"Molecular Weight": 318.457,
"QED": 0.7683926911042749
} | C20H30O3 | ['[15*][C@@]1(C)C(=O)C=C[C@]2(O)[C@H]1CC[C@@H]1C[C@](C)(C=C)CC[C@]12C', '[8*]CO'] | [['[8*]CO', '[15*][C@@]1(C)C(=O)C=C[C@]2(O)[C@H]1CC[C@@H]1C[C@](C)(C=C)CC[C@]12C', ['8', '15']]] |
Cl.Cl.OCCN1CCN(C2CC(c3ccc(F)cc3)c3ccc(Cl)cc32)CC1 | {
"ESOL (logS)": -8.153274800000004,
"LogP": 4.509300000000005,
"Molecular Weight": 447.80900000000014,
"QED": 0.7468975527056414
} | C21H26Cl3FN2O | ['Cl', 'Cl', '[4*]CCO', '[5*]N1CCN(C2CC(c3ccc(F)cc3)c3ccc(Cl)cc32)CC1'] | [['[4*]CCO', '[5*]N1CCN(C2CC(c3ccc(F)cc3)c3ccc(Cl)cc32)CC1', ['4', '5']]] |
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc2ccc4c(c2)OCO4)O3)cc1 | {
"ESOL (logS)": -12.017896600000004,
"LogP": 3.8055200000000022,
"Molecular Weight": 609.7450000000005,
"QED": 0.3763855303202804
} | C32H39N3O7S | ['[12*]S(=O)(=O)c1ccc(C)cc1', '[5*]N[5*]', '[10*]N1C[C@H](C)[C@@H]([13*])Oc2ccc([16*])cc2CC1=O', '[8*][C@H](C)CO', '[4*]C[8*]', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[5*]N[5*]', '[10*]N1C[C@H](C)[C@@H]([13*])Oc2ccc([16*])cc2CC1=O', ['5', '16']], ['[8*][C@H](C)CO', '[10*]N1C[C@H](C)[C@@H]([13*])Oc2ccc([16*])cc2CC1=O', ['8', '10']], ['[4*]C... |
NC(=O)c1cccnc1N1CCCc2ccccc21 | {
"ESOL (logS)": -4.053315,
"LogP": 2.2648,
"Molecular Weight": 253.30499999999995,
"QED": 0.8927102767008496
} | C15H15N3O | ['[6*]C(N)=O', '[14*]c1ncccc1[16*]', '[5*]N1CCCc2ccccc21'] | [['[5*]N1CCCc2ccccc21', '[14*]c1ncccc1[16*]', ['5', '14']], ['[6*]C(N)=O', '[14*]c1ncccc1[16*]', ['6', '16']]] |
CSCCC1COC(c2cccs2)=N1 | {
"ESOL (logS)": -5.6129528,
"LogP": 2.646600000000001,
"Molecular Weight": 227.354,
"QED": 0.7884280896138496
} | C10H13NOS2 | ['[11*]SC', '[4*]CC[8*]', '[13*]C1COC(c2cccs2)=N1'] | [['[4*]CC[8*]', '[11*]SC', ['4', '11']], ['[4*]CC[8*]', '[13*]C1COC(c2cccs2)=N1', ['8', '13']]] |
O=C(O)CCCCOc1ccc(-n2cnc(-c3ccccc3)c2-c2ccccc2)cc1 | {
"ESOL (logS)": -12.406631800000003,
"LogP": 5.840000000000005,
"Molecular Weight": 412.48900000000015,
"QED": 0.35083813868442854
} | C26H24N2O3 | ['[4*]CCCCC(=O)O', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[9*]n1cnc([14*])c1[14*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CCCCC(=O)O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[9*]n1cnc([14*])c1[14*]', '[16*]c1ccc([16*])cc1', ['9', '16']], ['[9*]n1cnc([14*])c1[14*]', '[16*]c1ccccc1', ['14', '16']], ['[9*]n1cnc([14*])c1[14*]', '[16*]c1ccccc1', ['14', '16']]] |
CCN1CCc2ccc(NC(=O)c3c(C)noc3C(C)C)cc21 | {
"ESOL (logS)": -6.7699918000000014,
"LogP": 3.741120000000002,
"Molecular Weight": 313.401,
"QED": 0.9338653408631926
} | C18H23N3O2 | ['[4*]CC', '[5*]N1CCc2ccc([16*])cc21', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1onc(C)c1[16*]', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N1CCc2ccc([16*])cc21', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCc2ccc([16*])cc21', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1onc(C)c1[16*]', ['6', '16']], ['[8*]C(C)C', '[14*]c1onc(C)c1[16*]', ['8', '14']]] |
CCOC(=O)c1sc(-c2ccncc2)nc1-c1ccc(F)cc1Cl | {
"ESOL (logS)": -7.769459600000002,
"LogP": 4.841300000000002,
"Molecular Weight": 362.8130000000001,
"QED": 0.6229276006994477
} | C17H12ClFN2O2S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1nc([14*])c([14*])s1', '[16*]c1ccncc1', '[16*]c1ccc(F)cc1Cl'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1nc([14*])c([14*])s1', ['6', '14']], ['[14*]c1nc([14*])c([14*])s1', '[16*]c1ccncc1', ['14', '16']], ['[14*]c1nc([14*])c([14*])s1', '[16*]c1ccc(F)cc1Cl', ['14', '16']]] |
COc1ccc(NC(=O)c2ccc(NC(=O)C3CC3)cc2)cn1 | {
"ESOL (logS)": -6.769644200000001,
"LogP": 2.6910000000000007,
"Molecular Weight": 311.34100000000007,
"QED": 0.889398744341696
} | C17H17N3O3 | ['[3*]OC', '[14*]c1ccc([16*])cn1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([1... |
O=C(O)c1c[nH]c2cc(F)c(-c3ccc(C4CCCCO4)cc3)cc12 | {
"ESOL (logS)": -6.9957632000000025,
"LogP": 4.913800000000003,
"Molecular Weight": 339.3660000000001,
"QED": 0.7122383045112581
} | C20H18FNO3 | ['[6*]C(=O)O', '[16*]c1cc2c([16*])c[nH]c2cc1F', '[16*]c1ccc([16*])cc1', '[13*]C1CCCCO1'] | [['[6*]C(=O)O', '[16*]c1cc2c([16*])c[nH]c2cc1F', ['6', '16']], ['[13*]C1CCCCO1', '[16*]c1ccc([16*])cc1', ['13', '16']], ['[16*]c1cc2c([16*])c[nH]c2cc1F', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
CC1(C)C2CC[C@@]1(CS(=O)(=O)NCCc1ccc(S(N)(=O)=O)cc1)C(=O)C2 | {
"ESOL (logS)": -7.878722800000001,
"LogP": 1.191300000000001,
"Molecular Weight": 414.5490000000002,
"QED": 0.6935962012440772
} | C18H26N2O5S2 | ['[15*][C@]12CCC(CC1=O)C2(C)C', '[8*]CS([12*])(=O)=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc(S(N)(=O)=O)cc1'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[8*]CS([12*])(=O)=O', '[15*][C@]12CCC(CC1=O)C2(C)C', ['8', '15']], ['[4*]CC[8*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['8', '16']]] |
O=C(NCc1ccccc1-n1cccn1)c1cc2ccccc2oc1=O | {
"ESOL (logS)": -6.377700600000002,
"LogP": 2.9087000000000014,
"Molecular Weight": 345.3580000000001,
"QED": 0.5770557957112046
} | C20H15N3O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[9*]n1cccn1', '[16*]c1cc2ccccc2oc1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc2ccccc2oc1=O', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[9*]n1cccn1', '[16*]c1ccccc1[16*]', ['9', '16']]] |
CC(=O)N(Cc1cccnc1)c1nc2c(C(C)C)cccc2s1 | {
"ESOL (logS)": -7.305423400000002,
"LogP": 4.367800000000004,
"Molecular Weight": 325.437,
"QED": 0.715424799109448
} | C18H19N3OS | ['[1*]C(C)=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cccnc1', '[14*]c1nc2c([16*])cccc2s1', '[8*]C(C)C'] | [['[1*]C(C)=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1nc2c([16*])cccc2s1', ['5', '14']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']], ['[8*]C(C)C', '[14*]c1nc2c([16*])cccc2s1', ['8', '16']]] |
CNC(=O)Oc1cccc(CN(C)CCCOc2ccc(C(=O)c3ccccc3)cc2)c1.Cl | {
"ESOL (logS)": -12.875537200000004,
"LogP": 4.958500000000005,
"Molecular Weight": 468.98100000000005,
"QED": 0.33627474494538595
} | C26H29ClN2O4 | ['[5*]NC', '[1*]C([1*])=O', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N([5*])C', '[4*]CCC[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[6*]C([6*])=O', '[16*]c1ccccc1', 'Cl'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]NC', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CCC[4*]', '[5*]N([5*])C', ['4', '5']], ... |
CS(=O)(=O)c1ccc(-c2ccccc2-c2ccc(Cl)cc2)cc1 | {
"ESOL (logS)": -7.252476400000003,
"LogP": 5.077500000000004,
"Molecular Weight": 342.84700000000004,
"QED": 0.6649561438797916
} | C19H15ClO2S | ['[16*]c1ccc(S(C)(=O)=O)cc1', '[16*]c1ccccc1[16*]', '[16*]c1ccc(Cl)cc1'] | [['[16*]c1ccc(S(C)(=O)=O)cc1', '[16*]c1ccccc1[16*]', ['16', '16']], ['[16*]c1ccccc1[16*]', '[16*]c1ccc(Cl)cc1', ['16', '16']]] |
Cc1ccc(CNC(=S)Nc2ccc(C(=O)Nc3ccccc3N)cc2)cn1 | {
"ESOL (logS)": -7.777305600000001,
"LogP": 3.711120000000001,
"Molecular Weight": 391.5000000000001,
"QED": 0.3914329326845251
} | C21H21N5OS | ['[16*]c1ccc(C)nc1', '[4*]C[8*]', '[5*]NC(=S)N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1N'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]NC(=S)N[5*]', ['4', '5']], ['[5*]NC(=S)N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1N', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(C)nc1', ['8', '16']]] |
Cc1ccc(Cn2cnc3ccccc32)cc1C | {
"ESOL (logS)": -4.985078800000002,
"LogP": 3.7014400000000025,
"Molecular Weight": 236.31800000000004,
"QED": 0.6630410804567367
} | C16H16N2 | ['[16*]c1ccc(C)c(C)c1', '[8*]C[8*]', '[9*]n1cnc2ccccc21'] | [['[8*]C[8*]', '[9*]n1cnc2ccccc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(C)c(C)c1', ['8', '16']]] |
CC(C)(Cc1cccc(CC(=O)NCc2ccccc2)c1)NC[C@H](O)c1ccc(O)c(CO)c1 | {
"ESOL (logS)": -12.322309000000002,
"LogP": 3.3877000000000015,
"Molecular Weight": 462.59000000000015,
"QED": 0.3007096941302456
} | C28H34N2O4 | ['[4*]C(C)(C)C[8*]', '[16*]c1cccc([16*])c1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]C[C@@H]([8*])O', '[16*]c1ccc(O)c([16*])c1', '[8*]CO'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@@H]([8*])O', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)(C)C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[1*]C(=O)C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1... |
CC(NS(=O)(=O)c1cccs1)c1cccnc1 | {
"ESOL (logS)": -5.5088886,
"LogP": 2.1826,
"Molecular Weight": 268.363,
"QED": 0.9242833143455323
} | C11H12N2O2S2 | ['[4*]C([8*])C', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccs1', '[16*]c1cccnc1'] | [['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccs1', ['5', '12']], ['[4*]C([8*])C', '[16*]c1cccnc1', ['8', '16']]] |
Cc1ccc2c(c1)C(c1ccc(F)cc1)N(C(=O)c1ccccc1Br)CC(=O)N2 | {
"ESOL (logS)": -7.133255800000002,
"LogP": 5.0805200000000035,
"Molecular Weight": 453.3110000000001,
"QED": 0.5886090157354598
} | C23H18BrFN2O2 | ['[5*]N1CC(=O)Nc2ccc(C)cc2C1c1ccc(F)cc1', '[1*]C([6*])=O', '[16*]c1ccccc1Br'] | [['[1*]C([6*])=O', '[5*]N1CC(=O)Nc2ccc(C)cc2C1c1ccc(F)cc1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1Br', ['6', '16']]] |
CCn1cnc2c1CN(S(=O)(=O)c1cccc(C#N)c1)CC2 | {
"ESOL (logS)": -4.6502516,
"LogP": 1.52168,
"Molecular Weight": 316.3860000000001,
"QED": 0.8597945796378583
} | C15H16N4O2S | ['[8*]CC', '[5*]N1CCc2ncn([9*])c2C1', '[12*]S(=O)(=O)c1cccc(C#N)c1'] | [['[5*]N1CCc2ncn([9*])c2C1', '[12*]S(=O)(=O)c1cccc(C#N)c1', ['5', '12']], ['[8*]CC', '[5*]N1CCc2ncn([9*])c2C1', ['8', '9']]] |
Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O[C@@H]3[C@@H](CO)OC[C@H]3n3cnc4c(N)ncnc43)O2)c(=O)n1 | {
"ESOL (logS)": -6.672818000000001,
"LogP": -1.6695999999999984,
"Molecular Weight": 540.4300000000002,
"QED": 0.2004582342141097
} | C19H25N8O9P | ['[9*]n1ccc(N)nc1=O', '[13*][C@H]1C[C@H](O)[C@@H]([13*])O1', '[4*]C[8*]', '[3*]OP(=O)(O)O[3*]', '[13*][C@H]1OC[C@@H]([15*])[C@@H]1[15*]', '[8*]CO', '[9*]n1cnc2c(N)ncnc21'] | [['[3*]OP(=O)(O)O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OP(=O)(O)O[3*]', '[13*][C@H]1OC[C@@H]([15*])[C@@H]1[15*]', ['3', '15']], ['[4*]C[8*]', '[13*][C@H]1C[C@H](O)[C@@H]([13*])O1', ['8', '13']], ['[8*]CO', '[13*][C@H]1OC[C@@H]([15*])[C@@H]1[15*]', ['8', '13']], ['[9*]n1ccc(N)nc1=O', '[13*][C@H]1C[C@H](O)[C@@H]([13*])O... |
NC(=O)C1(Oc2ccc3c(c2)CCC3)CCCCC1 | {
"ESOL (logS)": -5.1976128,
"LogP": 2.742300000000001,
"Molecular Weight": 259.34899999999993,
"QED": 0.9070590414341577
} | C16H21NO2 | ['[6*]C(N)=O', '[15*]C1([15*])CCCCC1', '[3*]O[3*]', '[16*]c1ccc2c(c1)CCC2'] | [['[3*]O[3*]', '[15*]C1([15*])CCCCC1', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)CCC2', ['3', '16']], ['[6*]C(N)=O', '[15*]C1([15*])CCCCC1', ['6', '15']]] |
CCOc1ccccc1OCCn1c[n+](Cc2c(C)c(C)cc(C)c2C)c2ccccc21 | {
"ESOL (logS)": -11.809163200000004,
"LogP": 5.6884800000000055,
"Molecular Weight": 429.5840000000002,
"QED": 0.33662729015523235
} | C28H33N2O2+ | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]CC[8*]', '[8*]C[n+]1cn([9*])c2ccccc21', '[16*]c1c(C)c(C)cc(C)c1C'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC[8*]', '[8*]C[n+]1cn([9*])c2ccccc21', ['8', '9']], ['[8*]C[n+]1cn([9*])c2ccccc21', '[16*]c1c(C)c(C)cc(C)c1C', ['8', '16']]] |
Cc1c/c(=N/CC/N=c2/cc(C)c3ccc(O)c(/N=N/c4cccc5ccccc45)c3o2)oc2c(/N=N/c3cccc4ccccc34)c(O)ccc12 | {
"ESOL (logS)": -15.306366399999991,
"LogP": 10.845839999999983,
"Molecular Weight": 684.7560000000003,
"QED": 0.1272201782099676
} | C42H32N6O4 | ['Cc1c/c(=N/CC/N=c2/cc(C)c3ccc(O)c(/N=N/c4cccc5ccccc45)c3o2)oc2c(/N=N/c3cccc4ccccc34)c(O)ccc12'] | [] |
COCCNC(=O)/C(C#N)=C/C(C)=C/c1ccccc1 | {
"ESOL (logS)": -7.1426207999999995,
"LogP": 2.30248,
"Molecular Weight": 270.332,
"QED": 0.37324199671679675
} | C16H18N2O2 | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)C(=[7*])C#N', '[7*]=CC(=[7*])C', '[7*]=Cc1ccccc1'] | [['[1*]C(=O)C(=[7*])C#N', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C(=[7*])C#N', '[7*]=CC(=[7*])C', ['7', '7']], ['[7*]=CC(=[7*])C', '[7*]=Cc1ccccc1', ['7', '7']]] |
CC(=O)c1cccc(OCC(=O)NS(=O)(=O)c2cccs2)c1 | {
"ESOL (logS)": -7.0780408,
"LogP": 1.8346000000000002,
"Molecular Weight": 339.39399999999995,
"QED": 0.8111592825525419
} | C14H13NO5S2 | ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccs1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccs1', ['5', '12']], ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
CCc1cc2c(C3=NNC(=O)C3(C)C)ccc(C)n2n1 | {
"ESOL (logS)": -3.9671717999999996,
"LogP": 2.06522,
"Molecular Weight": 270.33599999999996,
"QED": 0.9077666487825831
} | C15H18N4O | ['[8*]CC', '[14*]c1cc2c(C3=NNC(=O)C3(C)C)ccc(C)n2n1'] | [['[8*]CC', '[14*]c1cc2c(C3=NNC(=O)C3(C)C)ccc(C)n2n1', ['8', '14']]] |
CC(OC(=O)CNS(=O)(=O)c1ccc2ccccc2c1)C(=O)NCc1ccccc1 | {
"ESOL (logS)": -9.432968800000001,
"LogP": 2.3662,
"Molecular Weight": 426.49400000000014,
"QED": 0.5386926006505829
} | C22H22N2O5S | ['[1*]C(=O)C([4*])C', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2ccccc2c1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2ccccc2c1', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccccc1', ['... |
CC(=O)O[C@@]12CO[C@@H]1CC[C@@]1(C)[C@@H]3O[C@H](CNC4CCC4)O[C@@H]3C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccn4)C[C@@](O)([C@@H](OCc4ccccc4)[C@H]21)C3(C)C | {
"ESOL (logS)": -16.344007400000002,
"LogP": 5.365800000000006,
"Molecular Weight": 876.0569999999999,
"QED": 0.12094640666383653
} | C48H65N3O12 | ['[1*]C(C)=O', '[3*]O[3*]', '[13*][C@@H]1O[C@@H]2C3=C(C)[C@@H]([15*])C[C@@](O)([C@@H]([15*])[C@@H]4[C@]5([15*])CO[C@@H]5CC[C@@]4(C)[C@@H]2O1)C3(C)C', '[4*]C[8*]', '[5*]N[5*]', '[15*]C1CCC1', '[3*]O[3*]', '[1*]C(=O)[C@H](O)[C@@H]([4*])[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[14*]c1ccccn1', '[3... | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@H](O)[C@@H]([4*])[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@@H]2C3=C(C)[... |
CC(C)C[C@@H]1NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(=O)O)NC1=O | {
"ESOL (logS)": -8.888825400000007,
"LogP": -1.4846999999999906,
"Molecular Weight": 727.7720000000003,
"QED": 0.14361792606252835
} | C34H45N7O11 | ['[8*]CC(C)C', '[13*][C@@H]1NC(=O)[C@@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@@H]([13*])NC(=O)[C@H]2CCCN2C(=O)[C@@H]([13*])NC1=O', '[8*]CC(=O)O', '[8*]C[8*]', '[16*]c1c[nH]c2ccccc12', '[8*][C@@H](C)O', '[8*]CC(=O)O'] | [['[8*]CC(C)C', '[13*][C@@H]1NC(=O)[C@@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@@H]([13*])NC(=O)[C@H]2CCCN2C(=O)[C@@H]([13*])NC1=O', ['8', '13']], ['[8*]CC(=O)O', '[13*][C@@H]1NC(=O)[C@@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@@H]([13*])NC(=O)[C@H]2CCCN2C(=O)[C@@H]([13*])NC1=O', ['8', '13']], ['[8*]C[8*]', '[13*][C@@H]1NC(=O)[C@... |
CCCc1nnc(NC(=O)C(C)Oc2cc(C)cc(C)c2)s1 | {
"ESOL (logS)": -8.0779332,
"LogP": 3.513440000000003,
"Molecular Weight": 319.43000000000006,
"QED": 0.8846443171129819
} | C16H21N3O2S | ['[8*]CCC', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[3*]O[3*]', '[16*]c1cc(C)cc(C)c1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(C)cc(C)c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[8*]CCC', '[14*]c1nnc([14*])s1', ['8', '14']]] |
O=c1cc(-c2ccccn2)[nH][nH]1 | {
"ESOL (logS)": -1.7971667999999996,
"LogP": 0.7649999999999999,
"Molecular Weight": 161.164,
"QED": 0.6483279448970007
} | C8H7N3O | ['[14*]c1cc(=O)[nH][nH]1', '[14*]c1ccccn1'] | [['[14*]c1cc(=O)[nH][nH]1', '[14*]c1ccccn1', ['14', '14']]] |
CCOc1ccc(CNc2cc(Cl)ccn2)cc1 | {
"ESOL (logS)": -7.264842000000002,
"LogP": 3.745800000000002,
"Molecular Weight": 262.74,
"QED": 0.8912017434951836
} | C14H15ClN2O | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1cc(Cl)ccn1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(Cl)ccn1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCC1c2c(C3=CCN(S(C)(=O)=O)CC3)[nH]c3nccc(c23)-c2cc(F)ccc2N1C | {
"ESOL (logS)": -7.182090800000002,
"LogP": 4.3186000000000035,
"Molecular Weight": 440.5440000000001,
"QED": 0.6586701025384879
} | C23H25FN4O2S | ['[5*]N1CC=C(c2[nH]c3nccc4c3c2C(CC)N(C)c2ccc(F)cc2-4)CC1', '[12*]S(C)(=O)=O'] | [['[5*]N1CC=C(c2[nH]c3nccc4c3c2C(CC)N(C)c2ccc(F)cc2-4)CC1', '[12*]S(C)(=O)=O', ['5', '12']]] |
Cc1nc(C)c(COc2ccc(S(=O)(=O)N(C)C)cc2)s1 | {
"ESOL (logS)": -6.865167800000001,
"LogP": 2.589240000000001,
"Molecular Weight": 326.44300000000004,
"QED": 0.8472003617438205
} | C14H18N2O3S2 | ['[14*]c1sc(C)nc1C', '[4*]C[8*]', '[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N(C)C'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[5*]N(C)C', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[4*]C[8*]', '[14*]c1sc(C)nc1C', ['8', '14']]] |
CC(O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1C | {
"ESOL (logS)": -2.7848628,
"LogP": -0.5668000000000004,
"Molecular Weight": 270.314,
"QED": 0.7288270117715555
} | C10H14N4O3S | ['[4*]CC(C)O', '[11*]S[11*]', '[14*]c1nc2c(c(=O)[nH]c(=O)n2C)n1C'] | [['[4*]CC(C)O', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nc2c(c(=O)[nH]c(=O)n2C)n1C', ['11', '14']]] |
C[C@@]1(CCS)C(=O)N2CC=C[C@@H](C(=O)O)N2C1=O | {
"ESOL (logS)": -3.2904039999999997,
"LogP": -0.07860000000000006,
"Molecular Weight": 270.31,
"QED": 0.42708078831444085
} | C11H14N2O4S | ['[13*][C@@H]1C=CCN2C(=O)[C@]([15*])(C)C(=O)N12', '[8*]CCS', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[13*][C@@H]1C=CCN2C(=O)[C@]([15*])(C)C(=O)N12', ['6', '13']], ['[8*]CCS', '[13*][C@@H]1C=CCN2C(=O)[C@]([15*])(C)C(=O)N12', ['8', '15']]] |
Cc1ccc(NC(=O)C2CSCN2C(=O)c2ccncc2)c(C)c1 | {
"ESOL (logS)": -5.643814400000001,
"LogP": 2.852240000000001,
"Molecular Weight": 341.43600000000004,
"QED": 0.9323919850775269
} | C18H19N3O2S | ['[16*]c1ccc(C)cc1C', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CSCC1[13*]', '[1*]C([6*])=O', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CSCC1[13*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1C', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CSCC1[13*]', ['6', '13']], ['[1*]C([6*])=O', '[16*]c1ccncc1', ['6', '16']]] |
CC(=O)c1ccc(NC(=O)NCC(C)N2CCOCC2)cc1C | {
"ESOL (logS)": -6.4093976,
"LogP": 2.0398199999999997,
"Molecular Weight": 319.4050000000001,
"QED": 0.8149194176936948
} | C17H25N3O3 | ['[6*]C(C)=O', '[16*]c1ccc([16*])c(C)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC([4*])C', '[5*]N1CCOCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])C', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])c(C)c1', ['6', '16']]] |
COc1c(C)cnc(CNC(=O)NCCc2cnn(C)c2)c1C | {
"ESOL (logS)": -6.719773799999999,
"LogP": 1.4824399999999993,
"Molecular Weight": 317.39300000000003,
"QED": 0.8454749061191466
} | C16H23N5O2 | ['[3*]OC', '[14*]c1ncc(C)c([16*])c1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1cnn(C)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1ncc(C)c([16*])c1C', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ncc(C)c([16*])c1C', ['8', '14']], ['[4*]CC[8*]', '[16*]c1cnn(C)c1', ['8', '... |
Cc1cc(Nc2cc(-c3ccsc3)ccn2)nc(-c2cnc(C3(O)CCCc4cc(C(=O)O)ccc43)s2)c1 | {
"ESOL (logS)": -11.096296600000004,
"LogP": 6.651020000000005,
"Molecular Weight": 540.6700000000004,
"QED": 0.22121142741082117
} | C29H24N4O3S2 | ['[14*]c1cc(C)cc([14*])n1', '[5*]N[5*]', '[14*]c1cc([16*])ccn1', '[16*]c1ccsc1', '[14*]c1cnc(C2(O)CCCc3cc([16*])ccc32)s1', '[6*]C(=O)O'] | [['[5*]N[5*]', '[14*]c1cc(C)cc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[6*]C(=O)O', '[14*]c1cnc(C2(O)CCCc3cc([16*])ccc32)s1', ['6', '16']], ['[14*]c1cc(C)cc([14*])n1', '[14*]c1cnc(C2(O)CCCc3cc([16*])ccc32)s1', ['14', '14']], ['[14*]c1cc([16*])ccn1', '[16*]c1ccsc1', ['16', '16']]] |
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