smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cl.Clc1ccc(C23CNCC2C3)cc1 | {
"ESOL (logS)": -3.5271566000000014,
"LogP": 2.622700000000001,
"Molecular Weight": 230.13799999999998,
"QED": 0.7814729566319595
} | C11H13Cl2N | ['Cl', '[16*]c1ccc(Cl)cc1', '[15*]C12CNCC1C2'] | [['[15*]C12CNCC1C2', '[16*]c1ccc(Cl)cc1', ['15', '16']]] |
Cc1cc(F)cc2c(N3CCC4(CC3)OCCO4)c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc12 | {
"ESOL (logS)": -6.369459800000002,
"LogP": 2.7200200000000008,
"Molecular Weight": 482.5560000000003,
"QED": 0.6699114259910322
} | C26H31FN4O4 | ['[16*]c1cnc2c(C)cc(F)cc2c1[16*]', '[5*]N1CCC2(CC1)OCCO2', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCC2(CC1)OCCO2', '[16*]c1cnc2c(C)cc(F)cc2c1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1cnc2c(C)cc(F)cc2c1[16*]', ['6', '16']]] |
C=C(c1ccc(OC)cc1)c1cc(OC)c(OC)c(OC)c1-c1ccc2c(c1)OCO2 | {
"ESOL (logS)": -10.493124200000004,
"LogP": 5.178200000000005,
"Molecular Weight": 420.46100000000024,
"QED": 0.5251219284644255
} | C25H24O6 | ['[16*]c1ccc(C(=C)c2cc([16*])c([16*])c([16*])c2[16*])cc1', '[3*]OC', '[3*]OC', '[3*]OC', '[3*]OC', '[16*]c1ccc2c(c1)OCO2'] | [['[3*]OC', '[16*]c1ccc(C(=C)c2cc([16*])c([16*])c([16*])c2[16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc(C(=C)c2cc([16*])c([16*])c([16*])c2[16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc(C(=C)c2cc([16*])c([16*])c([16*])c2[16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc(C(=C)c2cc([16*])c([16*])c([16*])c2[16*])cc1', [... |
C/C(=C\CC[C@]1(C)CCc2cc(O)cc(C)c2O1)CCCC(C)C(=O)[C@@H](O)CC(C)C | {
"ESOL (logS)": -14.218691400000008,
"LogP": 6.293320000000008,
"Molecular Weight": 430.6290000000003,
"QED": 0.40468981386488173
} | C27H42O4 | ['[7*]=C(C)CCCC(C)C(=O)[C@@H](O)CC(C)C', '[7*]=CCC[8*]', '[13*][C@]1(C)CCc2cc(O)cc(C)c2O1'] | [['[7*]=C(C)CCCC(C)C(=O)[C@@H](O)CC(C)C', '[7*]=CCC[8*]', ['7', '7']], ['[7*]=CCC[8*]', '[13*][C@]1(C)CCc2cc(O)cc(C)c2O1', ['8', '13']]] |
NS(=O)(=O)Cc1ccc(NC(=O)c2ccc3ccccc3n2)cc1 | {
"ESOL (logS)": -5.9542584000000005,
"LogP": 2.2756,
"Molecular Weight": 341.39200000000005,
"QED": 0.759671889980725
} | C17H15N3O3S | ['[8*]CS(N)(=O)=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc2ccccc2n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc2ccccc2n1', ['6', '14']], ['[8*]CS(N)(=O)=O', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCN(CCCCCCNC1=CC(=O)c2ccccc2C1=O)Cc1ccccc1OC | {
"ESOL (logS)": -13.848454600000004,
"LogP": 4.630200000000004,
"Molecular Weight": 420.5530000000002,
"QED": 0.5074841684247546
} | C26H32N2O3 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CCCCCC[4*]', '[5*]NC1=CC(=O)c2ccccc2C1=O', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCCCC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCCCC[4*]', '[5*]NC1=CC(=O)c2ccccc2C1=O', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
Cc1noc(C)c1CCC(=O)N1CCOCC1C | {
"ESOL (logS)": -4.287291,
"LogP": 1.4713399999999999,
"Molecular Weight": 252.31399999999996,
"QED": 0.8171464997436723
} | C13H20N2O3 | ['[16*]c1c(C)noc1C', '[1*]C(=O)CC[8*]', '[5*]N1CCOCC1C'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCOCC1C', ['1', '5']], ['[1*]C(=O)CC[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
CC(C1CC1)N(C)C(=O)CN(C)S(=O)(=O)c1cccnc1 | {
"ESOL (logS)": -6.550893399999999,
"LogP": 0.9589999999999996,
"Molecular Weight": 311.407,
"QED": 0.7843627985426732
} | C14H21N3O3S | ['[4*]C([8*])C', '[15*]C1CC1', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[12*]S(=O)(=O)c1cccnc1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C([8*])C', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1cccnc1', ['5', '12']], ['[4*]C([8*])C', '[15*]C1CC1', ['8', '15']]] |
O=C(CN1CCCCCC1=O)Nc1cnccc1Oc1ccccc1 | {
"ESOL (logS)": -7.339699000000002,
"LogP": 3.2150000000000016,
"Molecular Weight": 339.3950000000001,
"QED": 0.9077876928197033
} | C19H21N3O3 | ['[1*]C(=O)C[8*]', '[10*]N1CCCCCC1=O', '[5*]N[5*]', '[16*]c1ccncc1[16*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccncc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccncc1[16*]', ['5', '16']], ['[1*]C(=O)C[8*]', '[10*]N1CCCCCC1=O', ['8', '10']]] |
COc1ccc(NC(=S)N2CCC(C(=O)c3ccc(Cl)cc3)CC2)cc1 | {
"ESOL (logS)": -7.870693000000002,
"LogP": 4.640300000000003,
"Molecular Weight": 388.9200000000001,
"QED": 0.6099979951684159
} | C20H21ClN2O2S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]NC(=S)N1CCC([15*])CC1', '[6*]C([6*])=O', '[16*]c1ccc(Cl)cc1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]NC(=S)N1CCC([15*])CC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C([6*])=O', '[5*]NC(=S)N1CCC([15*])CC1', ['6', '15']], ['[6*]C([6*])=O', '[16*]c1ccc(Cl)cc1', ['6', '16']]] |
O=C1NC(c2ccc3c(c2)OCO3)Nc2ccccc21 | {
"ESOL (logS)": -3.2770084000000006,
"LogP": 2.2694,
"Molecular Weight": 268.272,
"QED": 0.8326198564667234
} | C15H12N2O3 | ['[13*]C1NC(=O)c2ccccc2N1', '[16*]c1ccc2c(c1)OCO2'] | [['[13*]C1NC(=O)c2ccccc2N1', '[16*]c1ccc2c(c1)OCO2', ['13', '16']]] |
CCCC(NC(N)=O)C(=O)NC(C)c1ccc(Br)cc1 | {
"ESOL (logS)": -7.6237484,
"LogP": 2.4633000000000003,
"Molecular Weight": 342.237,
"QED": 0.7419545695237778
} | C14H20BrN3O2 | ['[1*]C(=O)C([4*])CCC', '[5*]N[5*]', '[1*]C(N)=O', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccc(Br)cc1'] | [['[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*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[16*]c1ccc(Br)cc1', ['8', '16']]] |
OCC1(C[NH2+][C@H]2CCCOc3cc4c(cc32)CCCC4)COC1 | {
"ESOL (logS)": -5.2956914,
"LogP": 1.351399999999999,
"Molecular Weight": 318.4370000000001,
"QED": 0.8810524862833699
} | C19H28NO3+ | ['[8*]CO', '[15*]C1([15*])COC1', '[4*]C[8*]', '[5*][NH2+][C@H]1CCCOc2cc3c(cc21)CCCC3'] | [['[4*]C[8*]', '[5*][NH2+][C@H]1CCCOc2cc3c(cc21)CCCC3', ['4', '5']], ['[8*]CO', '[15*]C1([15*])COC1', ['8', '15']], ['[4*]C[8*]', '[15*]C1([15*])COC1', ['8', '15']]] |
O=C(CCc1ccccc1)c1ccccc1OCCCCN1CCOCC1 | {
"ESOL (logS)": -11.770210800000005,
"LogP": 3.993300000000003,
"Molecular Weight": 367.48900000000026,
"QED": 0.47006309426258036
} | C23H29NO3 | ['[6*]C(=O)CC[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]CCCC[4*]', '[5*]N1CCOCC1'] | [['[3*]O[3*]', '[4*]CCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CCCC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[6*]C(=O)CC[8*]', '[16*]c1ccccc1[16*]', ['6', '16']], ['[6*]C(=O)CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc(NC(=O)COc2ccc(CO)cc2OC)cc1 | {
"ESOL (logS)": -7.9200821999999995,
"LogP": 2.2135999999999996,
"Molecular Weight": 317.34100000000007,
"QED": 0.8185805934680107
} | C17H19NO5 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[8*]CO', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]CO', '[... |
CCOc1ccc(-c2cc(CO)c(=O)n(CC)n2)cc1C | {
"ESOL (logS)": -6.273412,
"LogP": 2.12962,
"Molecular Weight": 288.347,
"QED": 0.9151063824937273
} | C16H20N2O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c(C)c1', '[9*]n1nc([14*])cc([16*])c1=O', '[8*]CO', '[8*]CC'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[8*]CC', '[9*]n1nc([14*])cc([16*])c1=O', ['8', '9']], ['[8*]CO', '[9*]n1nc([14*])cc([16*])c1=O', ['8', '16']], ['[9*]n1nc([14*])cc([16*])c1=O', '[16*]c1ccc([16*])c(C)c1', ['14', '16']]] |
C=C[C@]1(C)C=C2CC[C@H]3[C@](C)(CO)[C@@H](O)CC[C@]3(C)[C@H]2CC1 | {
"ESOL (logS)": -5.517099800000002,
"LogP": 4.084700000000003,
"Molecular Weight": 304.47400000000005,
"QED": 0.7545484029441477
} | C20H32O2 | ['[15*][C@]1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC[C@](C)(C=C)C=C3CC[C@@H]12', '[8*]CO'] | [['[8*]CO', '[15*][C@]1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC[C@](C)(C=C)C=C3CC[C@@H]12', ['8', '15']]] |
Cc1ncc(C(=O)NCCNC(=O)C2CC2)s1 | {
"ESOL (logS)": -5.160365,
"LogP": 0.7075199999999995,
"Molecular Weight": 253.32699999999997,
"QED": 0.7590882939714139
} | C11H15N3O2S | ['[14*]c1cnc(C)s1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[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']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cnc(C)s1', ['6', '14']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']]] |
CCc1ncc(C(=O)NCCc2nc(-c3ccccn3)no2)cn1 | {
"ESOL (logS)": -6.680527799999999,
"LogP": 1.4565,
"Molecular Weight": 324.344,
"QED": 0.7310577254203908
} | C16H16N6O2 | ['[8*]CC', '[14*]c1ncc([16*])cn1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1noc([14*])n1', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])cn1', ['6', '16']], ['[8*]CC', '[14*]c1ncc([16*])cn1', ['8', '14']], ['[4*]CC[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[14*]c1ccccn1', ['14', '14']]] |
CO/N=C(\N)c1cccc(COc2c(I)cc(/C(N)=N/OC)cc2OC)c1 | {
"ESOL (logS)": -9.754308800000002,
"LogP": 2.4122000000000012,
"Molecular Weight": 484.29400000000015,
"QED": 0.25764314007860145
} | C18H21IN4O4 | ['[16*]c1cccc(/C(N)=N/OC)c1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1cc(/C(N)=N/OC)cc(I)c1[16*]', '[3*]OC'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(/C(N)=N/OC)cc(I)c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc(/C(N)=N/OC)cc(I)c1[16*]', ['3', '16']], ['[4*]C[8*]', '[16*]c1cccc(/C(N)=N/OC)c1', ['8', '16']]] |
Cc1ccc(C(=O)Nc2nnn(C)n2)cc1Cl | {
"ESOL (logS)": -3.381656,
"LogP": 1.4242199999999998,
"Molecular Weight": 251.67700000000002,
"QED": 0.8762694010935703
} | C10H10ClN5O | ['[16*]c1ccc(C)c(Cl)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nnn(C)n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnn(C)n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c(Cl)c1', ['6', '16']]] |
CCc1cccc(NC(=O)c2cccc(S(=O)(=O)NC(C)C)c2)c1 | {
"ESOL (logS)": -8.1064424,
"LogP": 3.1880000000000015,
"Molecular Weight": 346.45200000000006,
"QED": 0.8433286504107964
} | C18H22N2O3S | ['[8*]CC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N[5*]', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', ['6', '16']], ['[8*]CC', '[16*]c1cccc([16*])c1', ['8', '16']]] |
O=C(CN1CCN(c2ccc(F)cc2)CC1)Nc1nccs1 | {
"ESOL (logS)": -5.677463599999999,
"LogP": 2.0429,
"Molecular Weight": 320.393,
"QED": 0.9365104511636408
} | C15H17FN4OS | ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccc(F)cc1', '[5*]N[5*]', '[14*]c1nccs1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc(F)cc1', ['5', '16']]] |
O=C(C(=O)N1CCOCC1)c1cn(CCCOc2ccccc2)c2ccccc12 | {
"ESOL (logS)": -9.108918000000001,
"LogP": 3.1519000000000013,
"Molecular Weight": 392.45500000000004,
"QED": 0.35208584230407725
} | C23H24N2O4 | ['[1*]C(=O)C([6*])=O', '[5*]N1CCOCC1', '[9*]n1cc([16*])c2ccccc21', '[4*]CCC[8*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C([6*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[1*]C(=O)C([6*])=O', '[9*]n1cc([16*])c2ccccc21', ['6', '16']], ['[4*]CCC[8*]', '[9*]n1cc([16*])c2ccccc21', ['8', '9']]] |
Fc1ccc(-n2ncc3c(SCCn4cccn4)ncnc32)cc1 | {
"ESOL (logS)": -7.042741400000001,
"LogP": 2.9434000000000005,
"Molecular Weight": 340.38700000000006,
"QED": 0.4128410149097182
} | C16H13FN6S | ['[16*]c1ccc(F)cc1', '[9*]n1ncc2c([14*])ncnc21', '[11*]S[11*]', '[4*]CC[8*]', '[9*]n1cccn1'] | [['[4*]CC[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]CC[8*]', '[9*]n1cccn1', ['8', '9']], ['[9*]n1ncc2c([14*])ncnc21', '[16*]c1ccc(F)cc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1ncc2c([14*])ncnc21', ['11', '14']]] |
CCC[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CN(C(=O)CCN3CCCCC3)C[C@H]12 | {
"ESOL (logS)": -6.9120110000000015,
"LogP": 0.9075000000000006,
"Molecular Weight": 385.5300000000003,
"QED": 0.6790570240555949
} | C18H31N3O4S | ['[8*]CCC', '[5*]N1C[C@@H]2[C@@H]([15*])C(=O)N(S(C)(=O)=O)[C@H]2C1', '[1*]C(=O)CC[4*]', '[5*]N1CCCCC1'] | [['[1*]C(=O)CC[4*]', '[5*]N1C[C@@H]2[C@@H]([15*])C(=O)N(S(C)(=O)=O)[C@H]2C1', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N1CCCCC1', ['4', '5']], ['[8*]CCC', '[5*]N1C[C@@H]2[C@@H]([15*])C(=O)N(S(C)(=O)=O)[C@H]2C1', ['8', '15']]] |
Cc1c(C(=O)N(C)C)sc(NC(=O)c2ccnn2C)c1C#N | {
"ESOL (logS)": -4.5836728,
"LogP": 1.6158,
"Molecular Weight": 317.3740000000001,
"QED": 0.930872863771406
} | C14H15N5O2S | ['[14*]c1sc([14*])c(C#N)c1C', '[1*]C([6*])=O', '[5*]N(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccnn1C'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1sc([14*])c(C#N)c1C', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1sc([14*])c(C#N)c1C', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1ccnn1C', ['6', '14']]] |
CCCn1ccc2cc(NC(=O)c3ccc(OC)nn3)ccc21 | {
"ESOL (logS)": -7.022599400000001,
"LogP": 3.1022000000000016,
"Molecular Weight": 310.35699999999997,
"QED": 0.7859387699438577
} | C17H18N4O2 | ['[8*]CCC', '[9*]n1ccc2cc([16*])ccc21', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([14*])nn1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1ccc([14*])nn1', ['3', '14']], ['[5*]N[5*]', '[9*]n1ccc2cc([16*])ccc21', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])nn1', ['6', '14']], ['[8*]CCC', '[9*]n1ccc2cc([16*])ccc21', ['8', '9']]] |
COc1ccc(CNC(=O)Nc2ccc(F)c(C)c2)cc1OC | {
"ESOL (logS)": -7.3717602000000015,
"LogP": 3.4730200000000018,
"Molecular Weight": 318.34800000000007,
"QED": 0.8871991844142554
} | C17H19FN2O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)c(C)c1', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c(C)c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc([1... |
COC(=O)N1CCC(NC(=O)c2cccc(OC(F)F)c2)CC1 | {
"ESOL (logS)": -5.9221710000000005,
"LogP": 2.2485999999999997,
"Molecular Weight": 328.3150000000001,
"QED": 0.9203845394131354
} | C15H18F2N2O4 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[3*]OC(F)F'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)F', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
CCCCSc1oc(C)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1 | {
"ESOL (logS)": -11.705414400000002,
"LogP": 5.494620000000005,
"Molecular Weight": 432.5490000000001,
"QED": 0.20906141579241927
} | C26H27NOPS+ | ['[4*]CCCC', '[11*]S[11*]', '[14*]c1oc(C)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1'] | [['[4*]CCCC', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1oc(C)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1', ['11', '14']]] |
COC(=O)c1cc(C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)cc([N+](=O)[O-])c1 | {
"ESOL (logS)": -6.3709614000000006,
"LogP": 0.18370000000000042,
"Molecular Weight": 414.3920000000001,
"QED": 0.3606523694418557
} | C16H18N2O9S | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1cc([16*])cc([N+](=O)[O-])c1', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[15*]C1CCS(=O)(=O)C1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N([5*])C', '[15*]C1CCS(=O)(=O)C1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cc([16*])cc([N+](=O)[O-])c1', ['6', '16']], ['[1*]C([6*])=O'... |
CCOC(=O)CCNC(=O)Nc1ccc(F)c(F)c1 | {
"ESOL (logS)": -6.1828412,
"LogP": 2.0394999999999994,
"Molecular Weight": 272.25100000000003,
"QED": 0.805931526866723
} | C12H14F2N2O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C(=O)CC[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c(F)c1', ['5', '16']]] |
CCn1c(SCc2ncc(-c3ccc(OC)cc3)o2)nnc1-c1ccncc1 | {
"ESOL (logS)": -9.650543400000002,
"LogP": 4.315900000000003,
"Molecular Weight": 393.4720000000001,
"QED": 0.4327617921902299
} | C20H19N5O2S | ['[8*]CC', '[9*]n1c([14*])nnc1[14*]', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1cnc([14*])o1', '[16*]c1ccc([16*])cc1', '[3*]OC', '[16*]c1ccncc1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[8*]CC', '[9*]n1c([14*])nnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[14*]c1cnc([14*])o1', ['8', '14']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']], ['[14*]c1cnc([14*])o1', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[9... |
Cl.NCC1(CC(=O)O)CCCc2ccccc21 | {
"ESOL (logS)": -4.714636,
"LogP": 2.1159,
"Molecular Weight": 255.74499999999998,
"QED": 0.869669283195978
} | C13H18ClNO2 | ['Cl', 'NCC1(CC(=O)O)CCCc2ccccc21'] | [] |
CC(C)(C)Nc1c(-c2cccc(F)c2)nc2ccc(C(F)(F)F)cn12 | {
"ESOL (logS)": -6.6171994000000005,
"LogP": 5.369600000000003,
"Molecular Weight": 351.347,
"QED": 0.6291132013568825
} | C18H17F4N3 | ['[4*]C(C)(C)C', '[5*]N[5*]', '[14*]c1nc2ccc([16*])cn2c1[14*]', '[16*]c1cccc(F)c1', '[8*]C(F)(F)F'] | [['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2ccc([16*])cn2c1[14*]', ['5', '14']], ['[8*]C(F)(F)F', '[14*]c1nc2ccc([16*])cn2c1[14*]', ['8', '16']], ['[14*]c1nc2ccc([16*])cn2c1[14*]', '[16*]c1cccc(F)c1', ['14', '16']]] |
Cc1cccc2c1N(S(=O)(=O)c1ccc(C(C)(C)C)cc1)Cc1ccc(C(F)(F)F)nc1N2 | {
"ESOL (logS)": -7.818379800000004,
"LogP": 6.158820000000005,
"Molecular Weight": 475.5360000000002,
"QED": 0.4823220952449316
} | C24H24F3N3O2S | ['[5*]N1Cc2ccc([14*])nc2Nc2cccc(C)c21', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[8*]C(C)(C)C', '[8*]C(F)(F)F'] | [['[5*]N1Cc2ccc([14*])nc2Nc2cccc(C)c21', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[8*]C(F)(F)F', '[5*]N1Cc2ccc([14*])nc2Nc2cccc(C)c21', ['8', '14']], ['[8*]C(C)(C)C', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['8', '16']]] |
Cc1ccc(OCCN2CCOCS2(=O)=O)c(Cl)c1 | {
"ESOL (logS)": -5.4692882,
"LogP": 1.6467200000000004,
"Molecular Weight": 305.783,
"QED": 0.8485190910488322
} | C12H16ClNO4S | ['[16*]c1ccc(C)cc1Cl', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCOCS1(=O)=O'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1Cl', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCOCS1(=O)=O', ['4', '5']]] |
Cc1ccccc1CNC(=O)Cc1csc2ccccc12 | {
"ESOL (logS)": -6.996754000000002,
"LogP": 4.068620000000003,
"Molecular Weight": 295.40700000000004,
"QED": 0.7721407828251557
} | C18H17NOS | ['[16*]c1ccccc1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1csc2ccccc12'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1C', ['8', '16']], ['[1*]C(=O)C[8*]', '[16*]c1csc2ccccc12', ['8', '16']]] |
Clc1ccc(OCc2nnc(C3CC3)o2)cc1 | {
"ESOL (logS)": -6.093269,
"LogP": 3.179400000000001,
"Molecular Weight": 250.68499999999997,
"QED": 0.8362266230204585
} | C12H11ClN2O2 | ['[16*]c1ccc(Cl)cc1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1nnc([14*])o1', '[15*]C1CC1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[14*]c1nnc([14*])o1', '[15*]C1CC1', ['14', '15']]] |
CC1=C(C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23C(=O)/C=C/[C@H](O)CCC[C@@H](C)C/C=C/[C@H]3[C@@H]1O | {
"ESOL (logS)": -6.195542600000001,
"LogP": 3.909700000000003,
"Molecular Weight": 463.6180000000002,
"QED": 0.4585072017196407
} | C29H37NO4 | ['[13*][C@@H]1NC(=O)[C@@]23C(=O)/C=C/[C@H](O)CCC[C@@H](C)C/C=C/[C@H]2[C@H](O)C(C)=C(C)[C@@H]13', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[13*][C@@H]1NC(=O)[C@@]23C(=O)/C=C/[C@H](O)CCC[C@@H](C)C/C=C/[C@H]2[C@H](O)C(C)=C(C)[C@@H]13', ['8', '13']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCCCCCCO/N=C/c1ccc(OC(Cc2ccccc2)C(=O)O)cc1 | {
"ESOL (logS)": -14.709411600000003,
"LogP": 5.082200000000004,
"Molecular Weight": 383.48800000000006,
"QED": 0.29739497317835556
} | C23H29NO4 | ['[4*]CCCCCCC', '[3*]O/N=C/c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C(C[8*])C(=O)O', '[16*]c1ccccc1'] | [['[3*]O/N=C/c1ccc([16*])cc1', '[4*]CCCCCCC', ['3', '4']], ['[3*]O[3*]', '[4*]C(C[8*])C(=O)O', ['3', '4']], ['[3*]O[3*]', '[3*]O/N=C/c1ccc([16*])cc1', ['3', '16']], ['[4*]C(C[8*])C(=O)O', '[16*]c1ccccc1', ['8', '16']]] |
CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)O[C@H](C(C)(C)C)C[C@@H](C)C[C@H](O)[C@H](C)C(=O)NCc2cccc(c2)C(=O)N[C@@H](Cc2ccc(OC)cc2)C(=O)N(C)[C@@H](C)C(=O)N1C | {
"ESOL (logS)": -10.997618000000001,
"LogP": 4.748300000000006,
"Molecular Weight": 848.0949999999999,
"QED": 0.35920801505974564
} | C47H69N5O9 | ['[8*][C@@H](C)CC', '[13*][C@@H]1C[C@@H](C)C[C@H](O)[C@H](C)C(=O)NCc2cccc(c2)C(=O)N[C@@H]([13*])C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H]([13*])C(=O)N2CCC[C@H]2C(=O)O1', '[8*]C(C)(C)C', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*][C@@H](C)CC', '[13*][C@@H]1C[C@@H](C)C[C@H](O)[C@H](C)C(=O)NCc2cccc(c2)C(=O)N[C@@H]([13*])C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H]([13*])C(=O)N2CCC[C@H]2C(=O)O1', ['8', '13']], ['[8*]C(C)(C)C', '[13*][C@@H]1C[C@@H](C)C[C@H](O)[C@H](C)C(=O)NCc2cccc(c2)C(=O)N[C@@H]([13*])C... |
Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(=O)n1C | {
"ESOL (logS)": -4.357013600000001,
"LogP": 3.205020000000001,
"Molecular Weight": 326.1050000000001,
"QED": 0.8073090917409502
} | C11H8Cl2F3N3O | ['[9*]n1nc(C)n(C)c1=O', '[16*]c1cc(Cl)c([16*])c(Cl)c1', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[16*]c1cc(Cl)c([16*])c(Cl)c1', ['8', '16']], ['[9*]n1nc(C)n(C)c1=O', '[16*]c1cc(Cl)c([16*])c(Cl)c1', ['9', '16']]] |
CC(C)Cn1ccnc1C[NH2+]Cc1cnc(-c2ccsc2)s1 | {
"ESOL (logS)": -8.5739882,
"LogP": 2.987700000000001,
"Molecular Weight": 333.506,
"QED": 0.7224017812522223
} | C16H21N4S2+ | ['[8*]CC(C)C', '[9*]n1ccnc1[14*]', '[4*]C[8*]', '[5*][NH2+][5*]', '[4*]C[8*]', '[14*]c1cnc([14*])s1', '[16*]c1ccsc1'] | [['[4*]C[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[8*]CC(C)C', '[9*]n1ccnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1ccnc1[14*]', ['8', '14']], ['[4*]C[8*]', '[14*]c1cnc([14*])s1', ['8', '14']], ['[14*]c1cnc([14*])s1', '[16*]c1ccsc1', ['14', '16']]] |
O=C(CNC(=O)c1ccc(Br)o1)NNC(=O)c1ccccc1O | {
"ESOL (logS)": -5.166835,
"LogP": 0.9386999999999999,
"Molecular Weight": 382.1700000000001,
"QED": 0.5869015237024491
} | C14H12BrN3O5 | ['[4*]CC(=O)NNC([6*])=O', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc(Br)o1', '[16*]c1ccccc1O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(=O)NNC([6*])=O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc(Br)o1', ['6', '14']], ['[4*]CC(=O)NNC([6*])=O', '[16*]c1ccccc1O', ['6', '16']]] |
CC(=O)OC[C@H]1O[C@@H](n2ncc(C(N)=O)c2/N=N/N(C)C)[C@H](OC(C)=O)[C@@H]1OC(C)=O | {
"ESOL (logS)": -7.5482666000000025,
"LogP": -0.1337999999999986,
"Molecular Weight": 440.41300000000024,
"QED": 0.24765200887323666
} | C17H24N6O8 | ['[1*]C(C)=O', '[3*]O[3*]', '[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H]1[15*]', '[9*]n1ncc([16*])c1/N=N/N(C)C', '[6*]C(N)=O', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H]1[15*]', ['3', '15']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H]1[15*]', ['3', '1... |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1C(=O)O | {
"ESOL (logS)": -21.04333799999999,
"LogP": -2.0422000000000082,
"Molecular Weight": 899.0199999999998,
"QED": 0.029019009460988024
} | C41H62N12O11 | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCN=C(N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)CC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[14*]c1c[nH]cn1', '[5*]N1CCC[C@@H]1[13*]', ... | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCN=C(N)N', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H](N)CC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C... |
COc1ccc(-c2csc(N/N=C\c3cccs3)n2)cc1 | {
"ESOL (logS)": -7.759128600000001,
"LogP": 4.326200000000003,
"Molecular Weight": 315.423,
"QED": 0.5630043454634349
} | C15H13N3OS2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1csc(N/N=C\\c2cccs2)n1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[14*]c1csc(N/N=C\\c2cccs2)n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
COc1ccc(-c2noc(CC(O)C(C)C)n2)c(OC)c1 | {
"ESOL (logS)": -7.087793,
"LogP": 2.3132,
"Molecular Weight": 292.33500000000004,
"QED": 0.8800064851970476
} | C15H20N2O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[14*]c1noc([14*])n1', '[8*]CC(O)C(C)C', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[8*]CC(O)C(C)C', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccc([16*])c([16*])c1', ['14', '16']]] |
CCN(C(=O)c1cnc(OC)cc1C(F)(F)F)c1ccc(Cl)cc1 | {
"ESOL (logS)": -7.6165644000000015,
"LogP": 4.429100000000004,
"Molecular Weight": 358.74699999999996,
"QED": 0.8116548113629264
} | C16H14ClF3N2O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])c([16*])cn1', '[3*]OC', '[8*]C(F)(F)F', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cc([16*])c([16*])cn1', ['3', '14']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c([16*])cn1', ['6', '16']], ['[8*]C(F)(F)F', '[14*]c1cc([16*])c([16*])cn1', ['8'... |
O=C(c1cc2n(n1)CCN(CC1CCCCC1)C2=O)N1CCCCC1 | {
"ESOL (logS)": -5.5351848000000015,
"LogP": 2.545300000000001,
"Molecular Weight": 344.4590000000002,
"QED": 0.8465695294705854
} | C19H28N4O2 | ['[1*]C([6*])=O', '[10*]N1CCn2nc([14*])cc2C1=O', '[8*]C[8*]', '[15*]C1CCCCC1', '[5*]N1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCCC1', ['1', '5']], ['[1*]C([6*])=O', '[10*]N1CCn2nc([14*])cc2C1=O', ['6', '14']], ['[8*]C[8*]', '[10*]N1CCn2nc([14*])cc2C1=O', ['8', '10']], ['[8*]C[8*]', '[15*]C1CCCCC1', ['8', '15']]] |
O=C(O)c1[nH]c2ccccc2c1CCS | {
"ESOL (logS)": -4.5751342,
"LogP": 2.3384000000000005,
"Molecular Weight": 221.28099999999998,
"QED": 0.6966912335396084
} | C11H11NO2S | ['[6*]C(=O)O', '[14*]c1[nH]c2ccccc2c1[16*]', '[8*]CCS'] | [['[6*]C(=O)O', '[14*]c1[nH]c2ccccc2c1[16*]', ['6', '14']], ['[8*]CCS', '[14*]c1[nH]c2ccccc2c1[16*]', ['8', '16']]] |
CC[N+](CC)(CC)CCCCCCCCCCCC[N+](CC)(CC)CC.[Br-].[Br-] | {
"ESOL (logS)": -17.597703600000006,
"LogP": 0.6484000000000072,
"Molecular Weight": 530.518,
"QED": 0.17011167173726394
} | C24H54Br2N2 | ['[4*]CC', '[5*][N+]([5*])([5*])[5*]', '[4*]CC', '[4*]CC', '[4*]CCCCCCCCCCCC[4*]', '[5*][N+]([5*])([5*])[5*]', '[4*]CC', '[4*]CC', '[4*]CC', '[Br-]', '[Br-]'] | [['[4*]CC', '[5*][N+]([5*])([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*][N+]([5*])([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*][N+]([5*])([5*])[5*]', ['4', '5']], ['[4*]CCCCCCCCCCCC[4*]', '[5*][N+]([5*])([5*])[5*]', ['4', '5']], ['[4*]CCCCCCCCCCCC[4*]', '[5*][N+]([5*])([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*][N+]([5*])([5*]... |
CSCC[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(=O)N[C@@H](C)C(N)=O | {
"ESOL (logS)": -19.013549200000007,
"LogP": -0.5342999999999927,
"Molecular Weight": 701.9610000000001,
"QED": 0.040671160414052714
} | C30H55N9O6S2 | ['[11*]SC', '[1*]C(=O)[C@@H]([4*])CC[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC[4*]', '[11*]SC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCN=C(N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[15*]C1CCCCC1', '[5*]N[5*]', '[1*]C(C)=O', '[5*]N[5*]', '[4*][C@@H](C)C(N)=O'] | [['[1*]C(=O)[C@@H]([4*])CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCN=C(N)N', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC[4*]', '[5*]N[5*]'... |
COc1cccc(CN2C(=O)C(=O)c3cc(C)ccc32)c1 | {
"ESOL (logS)": -5.3279938,
"LogP": 2.7331200000000013,
"Molecular Weight": 281.311,
"QED": 0.8126595363822333
} | C17H15NO3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[8*]CN1C(=O)C(=O)c2cc(C)ccc21'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[8*]CN1C(=O)C(=O)c2cc(C)ccc21', '[16*]c1cccc([16*])c1', ['8', '16']]] |
Cc1c2oc3c(C)c(O)c(N)c(C(=O)N4OC(=O)[C@H](C(C)C)N(C)C(=O)CCNC(=O)[C@@H]5CCCN5C(=O)[C@H](C(C)C)NC(=O)[C@@H]4[C@@H](C)O)c3nc-2c(C(=O)N2OC(=O)[C@H](C(C)C)N(C)C(=O)CCNC(=O)[C@@H]3CCCN3C(=O)[C@H](C(C)C)NC(=O)[C@@H]2[C@@H](C)O)cc1=N | {
"ESOL (logS)": -11.783193499999998,
"LogP": -0.11429000000000056,
"Molecular Weight": 1302.4509999999998,
"QED": 0.08066658744752252
} | C62H87N13O18 | ['[16*]c1cc(=N)c(C)c2oc3c(C)c(O)c(N)c([16*])c3nc1-2', '[6*]C(=O)N1OC(=O)[C@H]([13*])N(C)C(=O)CCNC(=O)[C@@H]2CCCN2C(=O)[C@H]([13*])NC(=O)[C@@H]1[13*]', '[8*]C(C)C', '[8*]C(C)C', '[8*][C@@H](C)O', '[6*]C(=O)N1OC(=O)[C@H]([13*])N(C)C(=O)CCNC(=O)[C@@H]2CCCN2C(=O)[C@H]([13*])NC(=O)[C@@H]1[13*]', '[8*]C(C)C', '[8*]C(C)C', '[... | [['[6*]C(=O)N1OC(=O)[C@H]([13*])N(C)C(=O)CCNC(=O)[C@@H]2CCCN2C(=O)[C@H]([13*])NC(=O)[C@@H]1[13*]', '[16*]c1cc(=N)c(C)c2oc3c(C)c(O)c(N)c([16*])c3nc1-2', ['6', '16']], ['[6*]C(=O)N1OC(=O)[C@H]([13*])N(C)C(=O)CCNC(=O)[C@@H]2CCCN2C(=O)[C@H]([13*])NC(=O)[C@@H]1[13*]', '[16*]c1cc(=N)c(C)c2oc3c(C)c(O)c(N)c([16*])c3nc1-2', ['6... |
NC(=O)c1cccc(NC(=O)N(Cc2ccccc2)CC2CCC2)c1 | {
"ESOL (logS)": -8.388433600000003,
"LogP": 3.6197000000000026,
"Molecular Weight": 337.4230000000002,
"QED": 0.8445253027230831
} | C20H23N3O2 | ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[4*]C[8*]', '[15*]C1CCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[15*]C1CCC1',... |
O=C(OCCCc1ccncc1)C1CC1c1ccccc1 | {
"ESOL (logS)": -7.943894000000001,
"LogP": 3.361100000000002,
"Molecular Weight": 281.355,
"QED": 0.6017863727207655
} | C18H19NO2 | ['[1*]C([6*])=O', '[3*]O[3*]', '[4*]CCC[8*]', '[16*]c1ccncc1', '[15*]C1CC1[15*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCC[8*]', ['3', '4']], ['[1*]C([6*])=O', '[15*]C1CC1[15*]', ['6', '15']], ['[4*]CCC[8*]', '[16*]c1ccncc1', ['8', '16']], ['[15*]C1CC1[15*]', '[16*]c1ccccc1', ['15', '16']]] |
COc1ccc(C(NC(=O)COc2ccc(Oc3ccccc3)cc2)c2cc(Cl)c3cccnc3c2O)cc1 | {
"ESOL (logS)": -13.534177600000003,
"LogP": 6.679300000000005,
"Molecular Weight": 541.0030000000002,
"QED": 0.21665745392696295
} | C31H25ClN2O5 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C([8*])[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccccc1', '[16*]c1cc(Cl)c2cccnc2c1O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C([8*])[8*]', '[5*]N[5*]'... |
C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)NCCCCCCCNC(=O)OC/C1=C/CC[C@@]3(C)O[C@H]3[C@H]3OC(=O)C(=C)[C@@H]3CC1)=C\CC[C@@]1(C)O[C@@H]21 | {
"ESOL (logS)": -16.052804000000002,
"LogP": 5.900700000000006,
"Molecular Weight": 710.865,
"QED": 0.06249825393657905
} | C39H54N2O10 | ['[4*]C/C1=C/CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)C(=C)[C@@H]2CC1', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCCCCCC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C/C1=C/CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)C(=C)[C@@H]2CC1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C/C1=C/CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)C(=C)[C@@H]2CC1', ['3', '4']], ['[3*]O[3*]', '[4*]C/C1=C/CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)... |
Nc1cnccc1SCc1cn2ccccc2n1 | {
"ESOL (logS)": -4.8936648,
"LogP": 2.6038000000000006,
"Molecular Weight": 256.334,
"QED": 0.7317856373648306
} | C13H12N4S | ['[16*]c1ccncc1N', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1cn2ccccc2n1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1cn2ccccc2n1', ['8', '14']], ['[11*]S[11*]', '[16*]c1ccncc1N', ['11', '16']]] |
CCN(CC1CCCCO1)C(=O)c1cc(Cl)c[nH]c1=O | {
"ESOL (logS)": -5.685859000000001,
"LogP": 2.0595,
"Molecular Weight": 298.77000000000004,
"QED": 0.9252798067167681
} | C14H19ClN2O3 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[13*]C1CCCCO1', '[1*]C([6*])=O', '[16*]c1cc(Cl)c[nH]c1=O'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(Cl)c[nH]c1=O', ['6', '16']], ['[4*]C[8*]', '[13*]C1CCCCO1', ['8', '13']]] |
CC1(C)CC(=O)N(CC(=O)Nc2ccon2)c2ccccc21 | {
"ESOL (logS)": -5.052234,
"LogP": 2.3276000000000003,
"Molecular Weight": 299.33000000000004,
"QED": 0.9434561016964627
} | C16H17N3O3 | ['[1*]C(=O)CN1C(=O)CC(C)(C)c2ccccc21', '[5*]N[5*]', '[14*]c1ccon1'] | [['[1*]C(=O)CN1C(=O)CC(C)(C)c2ccccc21', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccon1', ['5', '14']]] |
CNC1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2C1Cc1cc(F)cc(Cl)c1 | {
"ESOL (logS)": -12.376518600000004,
"LogP": 4.047800000000002,
"Molecular Weight": 481.03300000000024,
"QED": 0.5033667564399077
} | C24H30ClFN2O3S | ['[5*]NC', '[8*]CC1c2cc([16*])ccc2CCC1[15*]', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[8*]CS([12*])(=O)=O', '[15*]C1CC1', '[16*]c1cc(F)cc(Cl)c1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[8*]CC1c2cc([16*])ccc2CCC1[15*]', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[5*]NC', '[8*]CC1c2cc([16*])ccc2CCC1[15*]', ['5', '15']], ['[8*]CS([12*])(=O)=O', '[15*]C1CC1', ['8', '15']], ['[8*]CC1c2... |
COC(=O)c1ccc(-c2noc(CNC(=O)C3CC3)n2)cc1 | {
"ESOL (logS)": -5.9221944,
"LogP": 1.5493999999999999,
"Molecular Weight": 301.302,
"QED": 0.8419683896916487
} | C15H15N3O4 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccc([16*]... |
Cc1cccc(C)c1NC(=O)C(O)c1ccc2c(c1)OCCO2 | {
"ESOL (logS)": -5.337234800000001,
"LogP": 2.746740000000001,
"Molecular Weight": 313.3530000000001,
"QED": 0.9140991729296434
} | C18H19NO4 | ['[16*]c1c(C)cccc1C', '[5*]N[5*]', '[1*]C(=O)C([8*])O', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C(=O)C([8*])O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(C)cccc1C', ['5', '16']], ['[1*]C(=O)C([8*])O', '[16*]c1ccc2c(c1)OCCO2', ['8', '16']]] |
Cc1nc2cc(C(=O)NC(C)c3cccnc3)ccc2n1C | {
"ESOL (logS)": -5.298683200000001,
"LogP": 2.7677200000000015,
"Molecular Weight": 294.35800000000006,
"QED": 0.8077384736479781
} | C17H18N4O | ['[16*]c1ccc2c(c1)nc(C)n2C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)nc(C)n2C', ['6', '16']], ['[4*]C([8*])C', '[16*]c1cccnc1', ['8', '16']]] |
Cc1cccc(CC(=O)OCC(=O)Nc2cc(C)on2)c1 | {
"ESOL (logS)": -6.2014578,
"LogP": 2.01584,
"Molecular Weight": 288.303,
"QED": 0.8511158098505186
} | C15H16N2O4 | ['[16*]c1cccc(C)c1', '[1*]C(=O)C[8*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1cc(C)on1'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']], ['[1*]C(=O)C[8*]', '[16*]c1cccc(C)c1', ['8', '16']]] |
COCCOc1cccc(Nc2nc3c(s2)CCCc2n[nH]cc2-3)n1 | {
"ESOL (logS)": -7.909112800000001,
"LogP": 3.1857000000000015,
"Molecular Weight": 357.4390000000001,
"QED": 0.6592171903128524
} | C17H19N5O2S | ['[3*]OC', '[4*]CC[4*]', '[3*]O[3*]', '[14*]c1cccc([14*])n1', '[5*]N[5*]', '[14*]c1nc2c(s1)CCCc1n[nH]cc1-2'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cccc([14*])n1', ['3', '14']], ['[5*]N[5*]', '[14*]c1cccc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc2c(s1)CCCc1n[nH]cc1-2', ['5', '14']]] |
CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2ccccn2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1 | {
"ESOL (logS)": -14.143131200000006,
"LogP": 7.6865000000000085,
"Molecular Weight": 613.6510000000001,
"QED": 0.26140376320435676
} | C33H38Cl2N2O3S | ['[8*]C([8*])CS(=O)(=O)C(C)(C)C', '[15*]C1CC1', '[10*]N1C(=O)[C@]([15*])(C)C[C@H]([15*])[C@H]1[13*]', '[8*]C[8*]', '[14*]c1ccccn1', '[16*]c1cccc(Cl)c1', '[16*]c1ccc(Cl)cc1'] | [['[8*]C([8*])CS(=O)(=O)C(C)(C)C', '[10*]N1C(=O)[C@]([15*])(C)C[C@H]([15*])[C@H]1[13*]', ['8', '10']], ['[8*]C[8*]', '[14*]c1ccccn1', ['8', '14']], ['[8*]C([8*])CS(=O)(=O)C(C)(C)C', '[15*]C1CC1', ['8', '15']], ['[8*]C[8*]', '[10*]N1C(=O)[C@]([15*])(C)C[C@H]([15*])[C@H]1[13*]', ['8', '15']], ['[10*]N1C(=O)[C@]([15*])(C)... |
Cc1c(=O)n(Cc2ccccc2)c(=O)n2cc(C(=O)N3CC[C@H](Oc4ccccc4C(F)(F)F)C3)sc12 | {
"ESOL (logS)": -9.001931600000002,
"LogP": 4.191720000000004,
"Molecular Weight": 529.5400000000002,
"QED": 0.3888024737256139
} | C26H22F3N3O4S | ['[9*]n1c(=O)c(C)c2sc([14*])cn2c1=O', '[8*]C[8*]', '[16*]c1ccccc1', '[1*]C([6*])=O', '[5*]N1CC[C@H]([15*])C1', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N1CC[C@H]([15*])C1', ['1', '5']], ['[3*]O[3*]', '[5*]N1CC[C@H]([15*])C1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[9*]n1c(=O)c(C)c2sc([14*])cn2c1=O', ['6', '14']], ['[8*]C[8*]', '[9*]n1c(=O)c(C)c2sc([14*])cn2c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc... |
CCOc1ccccc1N1CC(C(=O)N(CC)CC)CC1=O | {
"ESOL (logS)": -7.422376,
"LogP": 2.3066000000000004,
"Molecular Weight": 304.39000000000004,
"QED": 0.8101048760551098
} | C17H24N2O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[10*]N1CC([15*])CC1=O', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[10*]N1CC([15*])CC1=O', '[16*]c1ccccc... |
CCOC(=O)C(C)(C)Oc1ccc(C(=O)C2Cc3cc(C)ccc3OC2=O)cc1 | {
"ESOL (logS)": -8.657877400000002,
"LogP": 3.6761200000000027,
"Molecular Weight": 396.43900000000014,
"QED": 0.3207942735854735
} | C23H24O6 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C([4*])(C)C', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[6*]C([6*])=O', '[15*]C1Cc2cc(C)ccc2OC1=O'] | [['[1*]C(=O)C([4*])(C)C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C([4*])(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C([6*])=O', '[15*]C1Cc2cc(C)ccc2OC1=O', ['6', '15']], ['[6*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CC(=O)NC(CS(=O)(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCc1ccccc1C | {
"ESOL (logS)": -15.4988608,
"LogP": 3.5115200000000018,
"Molecular Weight": 744.936,
"QED": 0.16185704056910313
} | C39H44N4O7S2 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)C([4*])CS(=O)(=O)c1ccc2ccccc2c1', '[5*]N[5*]', '[1*]C(=O)[C@@H](O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N1CSC(C)(C)[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1C'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])CS(=O)(=O)c1ccc2ccccc2c1', '[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([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])CS(=O)(=O)c1ccc2ccccc2c1', '[5*]N[5*]', ['4', '5']], ['[1*]C(=... |
Nc1ccc(/C=C/c2ccc(O)c(-c3ncccn3)c2)cc1 | {
"ESOL (logS)": -5.727029600000001,
"LogP": 3.6018000000000017,
"Molecular Weight": 289.338,
"QED": 0.5705376136396876
} | C18H15N3O | ['[7*]=Cc1ccc(N)cc1', '[7*]=Cc1ccc(O)c([16*])c1', '[14*]c1ncccn1'] | [['[7*]=Cc1ccc(N)cc1', '[7*]=Cc1ccc(O)c([16*])c1', ['7', '7']], ['[14*]c1ncccn1', '[7*]=Cc1ccc(O)c([16*])c1', ['14', '16']]] |
CCOC(=O)c1cnc2sc3c(n2c1=O)CCCC3 | {
"ESOL (logS)": -3.7909096000000004,
"LogP": 1.8115,
"Molecular Weight": 278.333,
"QED": 0.7860521564050043
} | C13H14N2O3S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cnc2sc3c(n2c1=O)CCCC3'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1cnc2sc3c(n2c1=O)CCCC3', ['6', '16']]] |
Cc1ccc(C(C)NC(=O)Cn2nc3ccccn3c2=O)cc1F | {
"ESOL (logS)": -5.586931,
"LogP": 1.8209199999999999,
"Molecular Weight": 328.3470000000001,
"QED": 0.7942104833233329
} | C17H17FN4O2 | ['[16*]c1ccc(C)c(F)c1', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1nc2ccccn2c1=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1nc2ccccn2c1=O', ['8', '9']], ['[4*]C([8*])C', '[16*]c1ccc(C)c(F)c1', ['8', '16']]] |
CCCn1nc(C(=O)Nc2cccc(CO)c2)ccc1=O | {
"ESOL (logS)": -5.740054799999999,
"LogP": 1.3979,
"Molecular Weight": 287.319,
"QED": 0.8702317344509952
} | C15H17N3O3 | ['[8*]CCC', '[9*]n1nc([14*])ccc1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[8*]CO'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1nc([14*])ccc1=O', ['6', '14']], ['[8*]CCC', '[9*]n1nc([14*])ccc1=O', ['8', '9']], ['[8*]CO', '[16*]c1cccc([16*])c1', ['8', '16']]] |
Cc1ccc(C)c(S(=O)(=O)N2CCC(=O)C2)c1 | {
"ESOL (logS)": -3.4907747999999996,
"LogP": 1.26694,
"Molecular Weight": 253.32299999999995,
"QED": 0.79718447051941
} | C12H15NO3S | ['[12*]S(=O)(=O)c1cc(C)ccc1C', '[5*]N1CCC(=O)C1'] | [['[5*]N1CCC(=O)C1', '[12*]S(=O)(=O)c1cc(C)ccc1C', ['5', '12']]] |
O=C(Cn1c(=O)c(Cc2ccccc2)nc2ccccc21)N/N=C/c1ccc(O)cc1 | {
"ESOL (logS)": -8.100399800000002,
"LogP": 2.8432000000000004,
"Molecular Weight": 412.4490000000001,
"QED": 0.3759518731708784
} | C24H20N4O3 | ['[8*]CC(=O)N/N=C/c1ccc(O)cc1', '[9*]n1c(=O)c([14*])nc2ccccc21', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]CC(=O)N/N=C/c1ccc(O)cc1', '[9*]n1c(=O)c([14*])nc2ccccc21', ['8', '9']], ['[8*]C[8*]', '[9*]n1c(=O)c([14*])nc2ccccc21', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(C)=CC[C@@H]1C[C@@]2(C)C[C@](CC=C(C)C)(C(O)=C(C(=O)C(C)C)C2=O)C1(C)C | {
"ESOL (logS)": -10.750852600000005,
"LogP": 6.747800000000008,
"Molecular Weight": 400.6030000000002,
"QED": 0.3962358865183532
} | C26H40O3 | ['[7*]=C(C)C', '[7*]=CC[8*]', '[15*][C@@H]1C[C@@]2(C)C[C@]([15*])(C(O)=C(C(=O)C(C)C)C2=O)C1(C)C', '[7*]=CC[8*]', '[7*]=C(C)C'] | [['[7*]=C(C)C', '[7*]=CC[8*]', ['7', '7']], ['[7*]=CC[8*]', '[7*]=C(C)C', ['7', '7']], ['[7*]=CC[8*]', '[15*][C@@H]1C[C@@]2(C)C[C@]([15*])(C(O)=C(C(=O)C(C)C)C2=O)C1(C)C', ['8', '15']], ['[7*]=CC[8*]', '[15*][C@@H]1C[C@@]2(C)C[C@]([15*])(C(O)=C(C(=O)C(C)C)C2=O)C1(C)C', ['8', '15']]] |
CCC(OC)C(=O)Nc1ccc(-c2ccccc2)cn1 | {
"ESOL (logS)": -6.912681400000002,
"LogP": 3.1121000000000016,
"Molecular Weight": 270.332,
"QED": 0.907838284969919
} | C16H18N2O2 | ['[1*]C(=O)C([4*])CC', '[3*]OC', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])CC', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)C([4*])CC', ['3', '4']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[14*]c1ccc([16*])cn1', '[16*]c1ccccc1', ['16', '16']]] |
O=C(NCC1CCCN(S(=O)(=O)c2cccnc2)C1)c1ccco1 | {
"ESOL (logS)": -6.2586934,
"LogP": 1.5052999999999992,
"Molecular Weight": 349.4120000000001,
"QED": 0.8830700502516128
} | C16H19N3O4S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[5*]N1CCCC([15*])C1', '[12*]S(=O)(=O)c1cccnc1', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC([15*])C1', '[12*]S(=O)(=O)c1cccnc1', ['5', '12']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[4*]C[8*]', '[5*]N1CCCC([15*])C1', ['8', '15']]] |
Cc1cc(C)cc(NC(=O)CSc2nnc(Cn3c(=O)sc4ccccc43)n2C)c1 | {
"ESOL (logS)": -8.671396400000003,
"LogP": 3.5874400000000026,
"Molecular Weight": 439.56600000000014,
"QED": 0.4644916185580806
} | C21H21N5O2S2 | ['[16*]c1cc(C)cc(C)c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc([14*])n1C', '[8*]C[8*]', '[9*]n1c(=O)sc2ccccc21'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1cc(C)cc(C)c1', ['5', '16']], ['[8*]C[8*]', '[9*]n1c(=O)sc2ccccc21', ['8', '9']], ['[8*]C[8*]', '[14*]c1nnc([14*])n1C', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1C', ['11', '14']]] |
C#CCN1CCN(C(=O)NCc2cscn2)CC1 | {
"ESOL (logS)": -3.7491998,
"LogP": 0.6034999999999999,
"Molecular Weight": 264.35400000000004,
"QED": 0.8135533145657893
} | C12H16N4OS | ['[4*]CC#C', '[5*]N1CCN([5*])CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cscn1'] | [['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC#C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cscn1', ['8', '14']]] |
Nc1cc(N2CCOCC2)ccc1Cn1cncc1CNc1ccc(F)c(F)c1 | {
"ESOL (logS)": -8.270074000000001,
"LogP": 3.240500000000001,
"Molecular Weight": 399.4450000000001,
"QED": 0.6231453544379388
} | C21H23F2N5O | ['[16*]c1ccc([16*])c(N)c1', '[5*]N1CCOCC1', '[8*]C[8*]', '[9*]n1cncc1[14*]', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccc(F)c(F)c1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCOCC1', '[16*]c1ccc([16*])c(N)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)c(F)c1', ['5', '16']], ['[8*]C[8*]', '[9*]n1cncc1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1cncc1[14*]', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc([16*])c(N)c1', ['8', '16']]] |
CC(=O)c1ccc(NC(=O)c2ccc(=O)n(C)n2)cc1 | {
"ESOL (logS)": -4.1240872,
"LogP": 1.2352,
"Molecular Weight": 271.27599999999995,
"QED": 0.8513721965715685
} | C14H13N3O3 | ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc(=O)n(C)n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc(=O)n(C)n1', ['6', '14']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
COC(=O)c1c(O)ccc2c1c1c(n2Cc2ccccc2)C(=O)c2ccccc2C1=O | {
"ESOL (logS)": -6.641796600000002,
"LogP": 3.957200000000002,
"Molecular Weight": 411.4130000000001,
"QED": 0.45443162277375027
} | C25H17NO5 | ['[3*]OC', '[1*]C([6*])=O', '[9*]n1c2c(c3c([16*])c(O)ccc31)C(=O)c1ccccc1C2=O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[9*]n1c2c(c3c([16*])c(O)ccc31)C(=O)c1ccccc1C2=O', ['6', '16']], ['[8*]C[8*]', '[9*]n1c2c(c3c([16*])c(O)ccc31)C(=O)c1ccccc1C2=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(O)c1cccc(-c2nnn(Cc3ccccc3Cl)n2)c1 | {
"ESOL (logS)": -6.081538400000001,
"LogP": 2.740000000000001,
"Molecular Weight": 314.732,
"QED": 0.8004903581342736
} | C15H11ClN4O2 | ['[6*]C(=O)O', '[16*]c1cccc([16*])c1', '[9*]n1nnc([14*])n1', '[8*]C[8*]', '[16*]c1ccccc1Cl'] | [['[6*]C(=O)O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]C[8*]', '[9*]n1nnc([14*])n1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']], ['[9*]n1nnc([14*])n1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
Cc1ccccc1NC(=O)Nc1cc(F)c2[nH]c(=O)ccc2c1 | {
"ESOL (logS)": -5.2005198,
"LogP": 3.619620000000001,
"Molecular Weight": 311.31600000000003,
"QED": 0.6759904870640331
} | C17H14FN3O2 | ['[16*]c1ccccc1C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cc(F)c2[nH]c(=O)ccc2c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']], ['[5*]N[5*]', '[16*]c1cc(F)c2[nH]c(=O)ccc2c1', ['5', '16']]] |
COC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C | {
"ESOL (logS)": -16.830802800000004,
"LogP": 1.328900000000004,
"Molecular Weight": 616.7090000000002,
"QED": 0.12039236037342864
} | C28H48N4O11 | ['[3*]OC', '[1*]C(=O)[C@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C(=O)[C@H]([4*])CC(C)C', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ... |
COc1ccc(Cl)cc1CC(=O)NCc1nc2ccccc2n1C | {
"ESOL (logS)": -7.2909928000000015,
"LogP": 3.0942000000000016,
"Molecular Weight": 343.814,
"QED": 0.7741435875055784
} | C18H18ClN3O2 | ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nc2ccccc2n1C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1nc2ccccc2n1C', ['8', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(Cl)cc1[16*]', ['8', '16']]] |
COc1ccc(Nc2nccc(N3CCC(NC(=O)c4cccc(NC(C)=O)c4)C3)n2)cc1 | {
"ESOL (logS)": -9.141785200000001,
"LogP": 3.1959000000000017,
"Molecular Weight": 446.5110000000002,
"QED": 0.5114188339079395
} | C24H26N6O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[5*]N1CCC([15*])C1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N1CCC([15*])C1', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]... |
Oc1ccc2c(c1F)C(c1ccc3c(c1)CCO3)NCC2 | {
"ESOL (logS)": -3.720790600000001,
"LogP": 2.7013000000000007,
"Molecular Weight": 285.31800000000004,
"QED": 0.8462248830926739
} | C17H16FNO2 | ['Oc1ccc2c(c1F)C(c1ccc3c(c1)CCO3)NCC2'] | [] |
Cc1cc(N)cc(S(=O)(=O)NCCC(N)=O)c1C | {
"ESOL (logS)": -4.7851046,
"LogP": 0.03934000000000021,
"Molecular Weight": 271.342,
"QED": 0.6555437703426249
} | C11H17N3O3S | ['[12*]S(=O)(=O)c1cc(N)cc(C)c1C', '[5*]N[5*]', '[4*]CCC(N)=O'] | [['[4*]CCC(N)=O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(N)cc(C)c1C', ['5', '12']]] |
Cc1nc(C)c(-c2ncncc2Br)s1 | {
"ESOL (logS)": -3.8680082000000002,
"LogP": 2.979440000000001,
"Molecular Weight": 270.155,
"QED": 0.7991865865690775
} | C9H8BrN3S | ['[14*]c1sc(C)nc1C', '[14*]c1ncncc1Br'] | [['[14*]c1sc(C)nc1C', '[14*]c1ncncc1Br', ['14', '14']]] |
CCCc1c(C(=O)N2CCCC(O)C2)[nH]c(C)c1C(=O)OC | {
"ESOL (logS)": -5.3611892,
"LogP": 1.6591200000000002,
"Molecular Weight": 308.37800000000004,
"QED": 0.8287633574079822
} | C16H24N2O4 | ['[8*]CCC', '[14*]c1[nH]c(C)c([16*])c1[16*]', '[1*]C([6*])=O', '[5*]N1CCCC(O)C1', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N1CCCC(O)C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1[nH]c(C)c([16*])c1[16*]', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1[nH]c(C)c([16*])c1[16*]', ['6', '16']], ['[8*]CCC', '[14*]c1[nH]c(C)c([16*])c1[16*]', ['8', '16']]] |
COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC(C)(C)C(=O)Nc3ccc([N+](=O)[O-])c(C(F)(F)F)c3)c(OC)c2)ccc1O | {
"ESOL (logS)": -16.240177600000003,
"LogP": 6.870100000000006,
"Molecular Weight": 642.5830000000003,
"QED": 0.06303908291049759
} | C32H29F3N2O9 | ['[3*]OC', '[7*]=Cc1ccc(O)c([16*])c1', '[7*]=CC(=O)C=[7*]', '[7*]=CC(=[7*])O', '[7*]=Cc1ccc([16*])c([16*])c1', '[3*]O[3*]', '[1*]C(=O)C([4*])(C)C', '[5*]N[5*]', '[16*]c1ccc([N+](=O)[O-])c([16*])c1', '[8*]C(F)(F)F', '[3*]OC'] | [['[1*]C(=O)C([4*])(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])(C)C', ['3', '4']], ['[3*]OC', '[7*]=Cc1ccc(O)c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([N+](=O)[O-])c([16*])... |
O=C(O)CNCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1 | {
"ESOL (logS)": -11.484156400000002,
"LogP": 2.3721000000000005,
"Molecular Weight": 419.95700000000016,
"QED": 0.4822486041111144
} | C21H30ClN5O2 | ['[4*]CC(=O)O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', '[4*]CCC[4*]', '[5*]N[5*]', '[16*]c1ccnc2cc(Cl)ccc12'] | [['[4*]CC(=O)O', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccnc2cc(Cl)ccc12', ['5', '16']]] |
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