smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(-c4cccnc4)cc3)n2)c(=O)c1=O | {
"ESOL (logS)": -8.5379938,
"LogP": 3.832200000000002,
"Molecular Weight": 414.46900000000016,
"QED": 0.4085555940233167
} | C23H22N6O2 | ['[4*]C(C)(C)C', '[5*]N[5*]', '[16*]c1c([16*])c(=O)c1=O', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[16*]c1cccnc1'] | [['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1c([16*])c(=O)c1=O', ['5', '16']], ['[5*]N[5*]', '[16*]c1c([16*])c(=O)c1=O', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[16*]c... |
CCN(CC)S(=O)(=O)c1ccc(C2CNC(=O)C2)cc1 | {
"ESOL (logS)": -5.945608400000001,
"LogP": 1.3206,
"Molecular Weight": 296.39200000000005,
"QED": 0.8909146838327954
} | C14H20N2O3S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[15*]C1CNC(=O)C1'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[15*]C1CNC(=O)C1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['15', '16']]] |
NS(=O)(=O)c1ccc(CCNC(=O)CCC2=c3ccccc3=[NH+]C2)cc1 | {
"ESOL (logS)": -5.886002000000001,
"LogP": -1.662399999999997,
"Molecular Weight": 372.46999999999997,
"QED": 0.541829356618765
} | C19H22N3O3S+ | ['[16*]c1ccc(S(N)(=O)=O)cc1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C(=O)CCC1=c2ccccc2=[NH+]C1'] | [['[1*]C(=O)CCC1=c2ccccc2=[NH+]C1', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['8', '16']]] |
CCCCCCC[C@@H]1OC(=O)[C@H]1CCCCCC | {
"ESOL (logS)": -12.486473800000002,
"LogP": 4.858900000000005,
"Molecular Weight": 254.41399999999993,
"QED": 0.38863398458245624
} | C16H30O2 | ['[8*]CCCCCCC', '[13*][C@@H]1OC(=O)[C@H]1[15*]', '[8*]CCCCCC'] | [['[8*]CCCCCCC', '[13*][C@@H]1OC(=O)[C@H]1[15*]', ['8', '13']], ['[8*]CCCCCC', '[13*][C@@H]1OC(=O)[C@H]1[15*]', ['8', '15']]] |
Cc1ccc(NC(C)C(=O)NCc2cccs2)cc1Cl | {
"ESOL (logS)": -7.535604400000002,
"LogP": 3.8267200000000026,
"Molecular Weight": 308.83400000000006,
"QED": 0.8812006433794863
} | C15H17ClN2OS | ['[16*]c1ccc(C)c(Cl)c1', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cccs1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c(Cl)c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
CCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] | {
"ESOL (logS)": -4.9322213999999995,
"LogP": 1.9347999999999999,
"Molecular Weight": 211.17699999999996,
"QED": 0.6055430737610632
} | C8H9N3O4 | ['[4*]CC', '[5*]N[5*]', '[16*]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]'] | [['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]', ['5', '16']]] |
CC(NC(=O)Nc1ccc2c(c1)CCC2)C(=O)NCc1ccccc1 | {
"ESOL (logS)": -7.193093600000001,
"LogP": 3.0017000000000014,
"Molecular Weight": 337.423,
"QED": 0.7848156916376251
} | C20H23N3O2 | ['[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)CCC2', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)CCC2', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]... |
CCOCCC(=O)N(Cc1ccccc1)c1nc2cc(C)cc(C)c2s1 | {
"ESOL (logS)": -10.110664600000003,
"LogP": 4.872940000000005,
"Molecular Weight": 368.5020000000001,
"QED": 0.5586642785836582
} | C21H24N2O2S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[14*]c1nc2cc(C)cc(C)c2s1'] | [['[1*]C(=O)CC[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1nc2cc(C)cc(C)c2s1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(C)c1ccc(/C=C/C(=O)NCCC2=CCCCC2)cc1 | {
"ESOL (logS)": -9.034977400000002,
"LogP": 4.829900000000005,
"Molecular Weight": 297.44199999999995,
"QED": 0.5911265196251766
} | C20H27NO | ['[8*]C(C)C', '[7*]=Cc1ccc([16*])cc1', '[1*]C(=O)C=[7*]', '[5*]N[5*]', '[4*]CCC1=CCCCC1'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC1=CCCCC1', '[5*]N[5*]', ['4', '5']], ['[7*]=Cc1ccc([16*])cc1', '[1*]C(=O)C=[7*]', ['7', '7']], ['[8*]C(C)C', '[7*]=Cc1ccc([16*])cc1', ['8', '16']]] |
CSc1cc(C)ccc1CNC(=O)c1cnc(C2CCCO2)s1 | {
"ESOL (logS)": -7.796256200000003,
"LogP": 3.954920000000003,
"Molecular Weight": 348.4930000000001,
"QED": 0.8312699294004775
} | C17H20N2O2S2 | ['[11*]SC', '[16*]c1ccc(C)cc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnc([14*])s1', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cnc([14*])s1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1[16*]', ['8', '16']], ['[11*]SC', '[16*]c1ccc(C)cc1[16*]', ['11', '16']], ['[13*]C1CCCO1', '[14*]c1cnc([14*])s1', ['13', '14']]] |
Cn1cc(C2=C(c3cn(C)c4ccc(O)cc34)C(=O)NC2=O)c2ccccc21 | {
"ESOL (logS)": -5.0146192,
"LogP": 2.942800000000001,
"Molecular Weight": 371.3960000000001,
"QED": 0.5321047023469232
} | C22H17N3O3 | ['Cn1cc(C2=C(c3cn(C)c4ccc(O)cc34)C(=O)NC2=O)c2ccccc21'] | [] |
Cc1ocnc1C(=O)Nc1ccc(N2C(=O)c3cccnc3C2=O)cc1F | {
"ESOL (logS)": -5.488222200000001,
"LogP": 2.5700200000000004,
"Molecular Weight": 366.3080000000001,
"QED": 0.7144165192310393
} | C18H11FN4O4 | ['[14*]c1ncoc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', '[10*]N1C(=O)c2cccnc2C1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncoc1C', ['6', '14']], ['[10*]N1C(=O)c2cccnc2C1=O', '[16*]c1ccc([16*])c(F)c1', ['10', '16']]] |
CCOC(=O)COC(=O)/C(C)=C\C(C)=C\c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)n1 | {
"ESOL (logS)": -21.728327400000005,
"LogP": 8.195300000000007,
"Molecular Weight": 806.982,
"QED": 0.036475227466197295
} | C45H50N4O8S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C(=O)C(=[7*])C', '[7*]=CC(=[7*])C', '[7*]=Cc1csc([14*])n1', '[4*][C@H]([8*])C[8*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]'... | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C(=[7*])C', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']]... |
COc1cc2c(c(OC)c1OC)-c1cc3cc(CO)oc3cc1C(O)CC2 | {
"ESOL (logS)": -6.834911200000002,
"LogP": 3.597500000000002,
"Molecular Weight": 370.4010000000001,
"QED": 0.7303593568214307
} | C21H22O6 | ['[3*]OC', '[14*]c1cc2cc3c(cc2o1)C(O)CCc1cc([16*])c([16*])c([16*])c1-3', '[3*]OC', '[3*]OC', '[8*]CO'] | [['[3*]OC', '[14*]c1cc2cc3c(cc2o1)C(O)CCc1cc([16*])c([16*])c([16*])c1-3', ['3', '16']], ['[3*]OC', '[14*]c1cc2cc3c(cc2o1)C(O)CCc1cc([16*])c([16*])c([16*])c1-3', ['3', '16']], ['[3*]OC', '[14*]c1cc2cc3c(cc2o1)C(O)CCc1cc([16*])c([16*])c([16*])c1-3', ['3', '16']], ['[8*]CO', '[14*]c1cc2cc3c(cc2o1)C(O)CCc1cc([16*])c([16*])... |
CCNc1ncnc(Nc2nc3ccc(C)cc3s2)c1N | {
"ESOL (logS)": -5.9883858,
"LogP": 3.1523200000000005,
"Molecular Weight": 300.391,
"QED": 0.6856445037242026
} | C14H16N6S | ['[4*]CC', '[5*]N[5*]', '[14*]c1ncnc([14*])c1N', '[5*]N[5*]', '[14*]c1nc2ccc(C)cc2s1'] | [['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc([14*])c1N', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncnc([14*])c1N', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc2ccc(C)cc2s1', ['5', '14']]] |
c1ccc(CCc2cc(NCc3cccc4ccccc34)nc(NCc3cccc4ccccc34)n2)cc1 | {
"ESOL (logS)": -14.079992400000005,
"LogP": 7.792400000000007,
"Molecular Weight": 494.6420000000002,
"QED": 0.21533275458919168
} | C34H30N4 | ['[16*]c1ccccc1', '[8*]CC[8*]', '[14*]c1cc([14*])nc([14*])n1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc2ccccc12', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc2ccccc12'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc([14*])nc([14*])n1', ['5', '14']], ['[8*]CC[8*]', '[14*]c1cc([14*])nc([14*])n1', ['8', '14']], ['[8*]CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C[8*]', '... |
CCc1nn(CC(=O)N2CCCC2)c(=O)c2cc3occc3n12 | {
"ESOL (logS)": -4.5119489999999995,
"LogP": 1.4269999999999996,
"Molecular Weight": 314.34499999999997,
"QED": 0.7328642746486885
} | C16H18N4O3 | ['[8*]CC', '[9*]n1nc([14*])n2c(cc3occc32)c1=O', '[1*]C(=O)C[8*]', '[5*]N1CCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[9*]n1nc([14*])n2c(cc3occc32)c1=O', ['8', '9']], ['[8*]CC', '[9*]n1nc([14*])n2c(cc3occc32)c1=O', ['8', '14']]] |
Cc1nc(-c2cn3c(n2)-c2ccc(-c4cnn(C(C)C)c4CN4CCN(C)CC4)cc2OCC3)n(C(C)C)n1 | {
"ESOL (logS)": -9.601832200000004,
"LogP": 4.2821200000000035,
"Molecular Weight": 529.6930000000004,
"QED": 0.3687041093977682
} | C29H39N9O | ['[9*]n1nc(C)nc1[14*]', '[14*]c1cn2c(n1)-c1ccc([16*])cc1OCC2', '[9*]n1ncc([16*])c1[14*]', '[8*]C(C)C', '[4*]C[8*]', '[5*]N1CCN(C)CC1', '[8*]C(C)C'] | [['[4*]C[8*]', '[5*]N1CCN(C)CC1', ['4', '5']], ['[8*]C(C)C', '[9*]n1ncc([16*])c1[14*]', ['8', '9']], ['[8*]C(C)C', '[9*]n1nc(C)nc1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1ncc([16*])c1[14*]', ['8', '14']], ['[9*]n1nc(C)nc1[14*]', '[14*]c1cn2c(n1)-c1ccc([16*])cc1OCC2', ['14', '14']], ['[14*]c1cn2c(n1)-c1ccc([16*])cc1OCC... |
O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)cc(N[C@H]4CC[C@H](NC(=O)CN5CCCCC5)CC4)nc23)N1 | {
"ESOL (logS)": -9.209814200000002,
"LogP": 1.8090999999999995,
"Molecular Weight": 521.6260000000004,
"QED": 0.26130910383111416
} | C26H35N9O3 | ['[7*]=C1NC(=O)NC1=O', '[7*]=Cc1cnn2c([14*])cc([14*])nc12', '[5*]N[5*]', '[15*]C1CC1', '[5*]N[5*]', '[15*][C@H]1CC[C@H]([15*])CC1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCCC1', ['4', '5']], ['[5*]N[5*]', '[7*]=Cc1cnn2c([14*])cc([14*])nc12', ['5', '14']], ['[5*]N[5*]', '[7*]=Cc1cnn2c([14*])cc([14*])nc12', ['5', '14']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[5*]N[5*]', '[15*][C@H]1CC[C@H]([15*])CC1', ['5', '1... |
COc1cc(Br)cc2c1OCc1c-2ccc2c1C(C)=CC(C)(C)N2 | {
"ESOL (logS)": -6.254426800000002,
"LogP": 5.624500000000003,
"Molecular Weight": 386.2890000000001,
"QED": 0.6897108613610997
} | C20H20BrNO2 | ['[3*]OC', '[16*]c1cc(Br)cc2c1OCc1c-2ccc2c1C(C)=CC(C)(C)N2'] | [['[3*]OC', '[16*]c1cc(Br)cc2c1OCc1c-2ccc2c1C(C)=CC(C)(C)N2', ['3', '16']]] |
CNC(=O)Cc1ccc(NC(=O)C2CC=CC2)cc1 | {
"ESOL (logS)": -5.321864199999999,
"LogP": 1.8797999999999995,
"Molecular Weight": 258.32099999999997,
"QED": 0.8100908541763495
} | C15H18N2O2 | ['[5*]NC', '[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC=CC1'] | [['[1*]C(=O)C[8*]', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC=CC1', ['6', '15']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=C(NCc1cccnc1OC1CCCC1)c1ccc(F)nc1 | {
"ESOL (logS)": -6.971430600000001,
"LogP": 2.8671000000000015,
"Molecular Weight": 315.34799999999996,
"QED": 0.8618071160556631
} | C17H18FN3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ncccc1[16*]', '[3*]O[3*]', '[15*]C1CCCC1', '[16*]c1ccc(F)nc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[3*]O[3*]', '[15*]C1CCCC1', ['3', '15']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)nc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1ncccc1[16*]', ['8', '16']]] |
C#Cc1cccc(NC(=O)CN(C)C(=O)COC)c1 | {
"ESOL (logS)": -5.3378726,
"LogP": 0.7111999999999998,
"Molecular Weight": 260.29299999999995,
"QED": 0.7932565942982976
} | C14H16N2O3 | ['[16*]c1cccc(C#C)c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[1*]C(=O)C[4*]', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(C#C)c1', ['5', '16']]] |
O=C(Cc1nc2ncccn2n1)OCCc1cccs1 | {
"ESOL (logS)": -5.819604399999999,
"LogP": 1.5142,
"Molecular Weight": 288.332,
"QED": 0.6656566133058728
} | C13H12N4O2S | ['[1*]C(=O)C[8*]', '[14*]c1nc2ncccn2n1', '[3*]O[3*]', '[4*]CC[8*]', '[14*]c1cccs1'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[1*]C(=O)C[8*]', '[14*]c1nc2ncccn2n1', ['8', '14']], ['[4*]CC[8*]', '[14*]c1cccs1', ['8', '14']]] |
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(N(C)C)ccc2O[C@H](C)CCCCO[C@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2 | {
"ESOL (logS)": -10.129835200000004,
"LogP": 4.440700000000003,
"Molecular Weight": 598.7410000000003,
"QED": 0.5020817948790407
} | C32H46N4O7 | ['[10*]N1C[C@H](C)[C@H]([13*])OCCCC[C@@H](C)Oc2ccc([16*])cc2C1=O', '[8*][C@@H](C)CO', '[5*]N(C)C', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N(C)C', '[10*]N1C[C@H](C)[C@H]([13*])OCCCC[C@@H](C)Oc2ccc([16*])cc2C1=O', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2', ['5', '16']], ['[8*][C@@H](C)CO', '[10*]N1C[C@H](C)[C... |
CN(CCC(F)(F)F)C(=O)c1ccc(N2CCCCC2=O)cc1 | {
"ESOL (logS)": -6.737247800000002,
"LogP": 3.2279000000000018,
"Molecular Weight": 328.3340000000001,
"QED": 0.8513141633321398
} | C16H19F3N2O2 | ['[5*]N([5*])C', '[4*]CCC(F)(F)F', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[10*]N1CCCCC1=O'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CCC(F)(F)F', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[10*]N1CCCCC1=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
Cn1c(=O)sc2cc(CCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21 | {
"ESOL (logS)": -9.738291400000001,
"LogP": 4.7637000000000045,
"Molecular Weight": 449.5420000000001,
"QED": 0.5081013191984203
} | C23H26F3N3OS | ['[16*]c1ccc2c(c1)sc(=O)n2C', '[4*]CCCC[8*]', '[5*]N1CCN([5*])CC1', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[4*]CCCC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]CCCC[8*]', '[16*]c1ccc2c(c1)sc(=O)n2C', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']]] |
O=C(Nc1ccccc1)Nc1ccc(C(=O)/C=C/c2ccc(Br)cc2)cc1 | {
"ESOL (logS)": -9.661218800000002,
"LogP": 5.989200000000003,
"Molecular Weight": 421.294,
"QED": 0.39286930547430726
} | C22H17BrN2O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[6*]C(=O)C=[7*]', '[7*]=Cc1ccc(Br)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(=O)C=[7*]', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C(=O)C=[7*]', '[7*]=Cc1ccc(Br)cc1', ['7', '7']]] |
O=C(O)c1cn2c(n1)CN(c1nc3c(cc1[N+](=O)[O-])c(=O)c(C(=O)O)cn3-c1ccc(F)cc1)CC2 | {
"ESOL (logS)": -7.102292000000002,
"LogP": 2.0461,
"Molecular Weight": 494.39500000000027,
"QED": 0.30859926669444426
} | C22H15FN6O7 | ['[6*]C(=O)O', '[5*]N1CCn2cc([14*])nc2C1', '[9*]n1cc([16*])c(=O)c2cc([N+](=O)[O-])c([14*])nc21', '[6*]C(=O)O', '[16*]c1ccc(F)cc1'] | [['[5*]N1CCn2cc([14*])nc2C1', '[9*]n1cc([16*])c(=O)c2cc([N+](=O)[O-])c([14*])nc21', ['5', '14']], ['[6*]C(=O)O', '[5*]N1CCn2cc([14*])nc2C1', ['6', '14']], ['[6*]C(=O)O', '[9*]n1cc([16*])c(=O)c2cc([N+](=O)[O-])c([14*])nc21', ['6', '16']], ['[9*]n1cc([16*])c(=O)c2cc([N+](=O)[O-])c([14*])nc21', '[16*]c1ccc(F)cc1', ['9', '... |
CC1(C(=O)NCc2ccc(Cl)cc2)CC1(Cl)Cl | {
"ESOL (logS)": -5.9723396000000015,
"LogP": 3.5401000000000025,
"Molecular Weight": 292.59299999999996,
"QED": 0.8483567737371571
} | C12H12Cl3NO | ['[15*]C1(C)CC1(Cl)Cl', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1(C)CC1(Cl)Cl', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
CCN1CC(C)(C)Oc2nc(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)NCc4ccc(OC)nc4)c(F)c3)c2C1=O | {
"ESOL (logS)": -10.574641200000002,
"LogP": 4.008700000000002,
"Molecular Weight": 605.6710000000003,
"QED": 0.41024650990779477
} | C31H36FN7O5 | ['[8*]CC', '[10*]N1CC(C)(C)Oc2nc([14*])nc([14*])c2C1=O', '[5*]N1CC2CCC(C1)O2', '[16*]c1ccc([16*])c(F)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccc([16*])cn1', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CC2CCC(C1)O2', '[10*]N1CC(C)(C)Oc2nc([14*])nc([14*])c2C1=O', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[8... |
CC(CC(c1ccccc1)c1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1 | {
"ESOL (logS)": -10.826586,
"LogP": 3.724800000000001,
"Molecular Weight": 404.51000000000016,
"QED": 0.4370184569273002
} | C25H28N2O3 | ['[4*]C(C)CC([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]CC([8*])O', '[16*]c1ccc(O)c([16*])c1', '[6*]C(N)=O'] | [['[4*]C(C)CC([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[6*]C(N)=O', '[16*]c1ccc(O)c([16*])c1', ['6', '16']], ['[4*]C(C)CC([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C(C)CC([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]CC([8*])O', '[16*]c1ccc(O)c([16*])c1', ['8', '16']... |
CCn1c(=O)[nH]c2ncnc(-c3ccc(NC(=O)Nc4cccc(C(=O)NC(C)C)c4)cc3)c21 | {
"ESOL (logS)": -8.729843000000002,
"LogP": 3.588700000000002,
"Molecular Weight": 459.51000000000016,
"QED": 0.3496185500465098
} | C24H25N7O3 | ['[8*]CC', '[9*]n1c(=O)[nH]c2ncnc([14*])c21', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', [... |
CCCCNC(=O)O[C@H]1CO[C@@H]2[C@H](OC(=O)NCCCC)CO[C@H]12 | {
"ESOL (logS)": -8.358823600000001,
"LogP": 1.5737999999999999,
"Molecular Weight": 344.4080000000002,
"QED": 0.6491870000372928
} | C16H28N2O6 | ['[4*]CCCC', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[15*][C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2[15*]', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCCC'] | [['[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*]', '[15*][C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2[15*]', ['3', '15']], ['[3*]O[3*]', '[15*][C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2[15*]', ['3', '15']... |
CCC[C@@H]1NC(=O)[C@H](CC)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2 | {
"ESOL (logS)": -13.858929999999997,
"LogP": -2.991100000000009,
"Molecular Weight": 1396.6650000000006,
"QED": 0.07589554065712333
} | C60H81N15O16S4 | ['[8*]CCC', '[13*][C@@H]1CSSC[C@@H]2NC(=O)[C@@H]([15*])CSSC[C@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC2=O)C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N1', '[8*]CC', '[8*]C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)CN', '[6*]C(=O)O', '[8*]C[8*]'... | [['[1*]C(=O)CN', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[13*][C@@H]1CSSC[C@@H]2NC(=O)[C@@H]([15*])CSSC[C@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC2=O)C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N1', ['5', '15']], ['[6*]C(=O)O', '[13*][C@@H]1CSSC[C... |
O=C(O)CCCCCCCCC(=O)O | {
"ESOL (logS)": -8.924081999999999,
"LogP": 2.2763999999999998,
"Molecular Weight": 202.24999999999997,
"QED": 0.5622977280227048
} | C10H18O4 | ['O=C(O)CCCCCCCCC(=O)O'] | [] |
NCCOCCOc1ccc2nc(-c3cn(-c4ccc(O)cc4)nn3)ccc2c1 | {
"ESOL (logS)": -9.1284582,
"LogP": 2.5422000000000002,
"Molecular Weight": 391.4310000000001,
"QED": 0.4443800410790164
} | C21H21N5O3 | ['[4*]CCN', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[14*]c1ccc2cc([16*])ccc2n1', '[9*]n1cc([14*])nn1', '[16*]c1ccc(O)cc1'] | [['[3*]O[3*]', '[4*]CCN', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc2cc([16*])ccc2n1', ['3', '16']], ['[9*]n1cc([14*])nn1', '[16*]c1ccc(O)cc1', ['9', '16']], ['[14*]c1ccc2cc([16*])ccc2n1', '[9*]n1cc([14*])nn1', ['14', '14']]] |
Cc1cc(C(=O)N2CCN(CC=Cc3ccc(C#N)cc3)CC2)on1 | {
"ESOL (logS)": -6.020966000000001,
"LogP": 2.3259000000000007,
"Molecular Weight": 336.3950000000001,
"QED": 0.8565757509315743
} | C19H20N4O2 | ['[14*]c1cc(C)no1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[4*]CC=[7*]', '[7*]=Cc1ccc(C#N)cc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CC=[7*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc(C)no1', ['6', '14']], ['[4*]CC=[7*]', '[7*]=Cc1ccc(C#N)cc1', ['7', '7']]] |
CCOC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(=O)c3ccncc3)c3ccccc23)CC1 | {
"ESOL (logS)": -8.877253400000004,
"LogP": 3.386300000000002,
"Molecular Weight": 482.5620000000003,
"QED": 0.5561695882755587
} | C24H26N4O5S | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c2ccccc12', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccncc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c2ccccc12', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c2ccccc12', ['5', '16']], ['[5*]... |
CCc1nc(CN(CC)S(=O)(=O)c2cccc(F)c2)no1 | {
"ESOL (logS)": -7.1413918,
"LogP": 1.9819000000000002,
"Molecular Weight": 313.35400000000004,
"QED": 0.814803719186572
} | C13H16FN3O3S | ['[8*]CC', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[4*]CC', '[12*]S(=O)(=O)c1cccc(F)c1'] | [['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1cccc(F)c1', ['5', '12']], ['[8*]CC', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']]] |
COc1ccc([C@H]2CC(=O)c3cnc(Nc4nc(C)c5ccccc5n4)nc3C2)cc1 | {
"ESOL (logS)": -7.590748600000003,
"LogP": 4.393120000000003,
"Molecular Weight": 411.46500000000015,
"QED": 0.5324296822926965
} | C24H21N5O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1ncc2c(n1)C[C@@H]([15*])CC2=O', '[5*]N[5*]', '[14*]c1nc(C)c2ccccc2n1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncc2c(n1)C[C@@H]([15*])CC2=O', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc(C)c2ccccc2n1', ['5', '14']], ['[14*]c1ncc2c(n1)C[C@@H]([15*])CC2=O', '[16*]c1ccc([16*])cc1', ['15', '16']]] |
CC(C)CO[C@H]1CC[NH+](Cc2c[nH]nc2-c2c(F)cccc2F)C1 | {
"ESOL (logS)": -7.4780782,
"LogP": 2.1847000000000003,
"Molecular Weight": 336.40600000000006,
"QED": 0.8490897713797653
} | C18H24F2N3O+ | ['[4*]CC(C)C', '[3*]O[3*]', '[5*][NH+]1CC[C@H]([15*])C1', '[4*]C[8*]', '[14*]c1n[nH]cc1[16*]', '[16*]c1c(F)cccc1F'] | [['[3*]O[3*]', '[4*]CC(C)C', ['3', '4']], ['[3*]O[3*]', '[5*][NH+]1CC[C@H]([15*])C1', ['3', '15']], ['[4*]C[8*]', '[5*][NH+]1CC[C@H]([15*])C1', ['4', '5']], ['[4*]C[8*]', '[14*]c1n[nH]cc1[16*]', ['8', '16']], ['[14*]c1n[nH]cc1[16*]', '[16*]c1c(F)cccc1F', ['14', '16']]] |
CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC2CC(O)C(O)C2)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12 | {
"ESOL (logS)": -9.069178400000002,
"LogP": 4.1308000000000025,
"Molecular Weight": 578.5120000000002,
"QED": 0.36674910927192206
} | C29H34Cl2FN3O4 | ['[8*]CC(C)(C)C', '[13*][C@@H]1N[C@H]([13*])[C@]2(C(=O)Nc3cc(Cl)c(F)cc32)[C@H]1[15*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CC(O)C(O)C1', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*][C@@H]1N[C@H]([13*])[C@]2(C(=O)Nc3cc(Cl)c(F)cc32)[C@H]1[15*]', ['6', '13']], ['[8*]CC(C)(C)C', '[13*][C@@H]1N[C@H]([13*])[C@]2(C(=O)Nc3cc(Cl)c(F)cc32)[C@H]1[15*]', ['8', '13']], ['[4*]C[8*]', '[15*]C1CC(O)C(O)C1... |
Cc1ccc2cccc(C(=O)NNCc3cccc(C)c3C)c2n1 | {
"ESOL (logS)": -6.714965400000001,
"LogP": 3.594660000000002,
"Molecular Weight": 319.4080000000001,
"QED": 0.7225785340128262
} | C20H21N3O | ['[16*]c1cccc2ccc(C)nc12', '[6*]C(=O)NNC[8*]', '[16*]c1cccc(C)c1C'] | [['[6*]C(=O)NNC[8*]', '[16*]c1cccc2ccc(C)nc12', ['6', '16']], ['[6*]C(=O)NNC[8*]', '[16*]c1cccc(C)c1C', ['8', '16']]] |
CCCNC(=O)C1CCC(Cn2c(=O)c3sccc3n(CC(=O)NCc3ccccc3)c2=O)CC1 | {
"ESOL (logS)": -10.795555600000004,
"LogP": 2.8737000000000013,
"Molecular Weight": 496.6330000000003,
"QED": 0.4755636390206779
} | C26H32N4O4S | ['[4*]CCC', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCC([15*])CC1', '[8*]C[8*]', '[9*]n1c(=O)c2sccc2n([9*])c1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCC([15*])CC1', ['6', '15']], ['[8*]C[8*]', '[9*]n1c(=O)c2sccc2n([9*])c1=O', ['8', '9']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)c2scc... |
CC[C@H](C)/[NH+]=C(\N)SCC(=O)N1[C@@H](C)CCC[C@@H]1C | {
"ESOL (logS)": -4.754910000000001,
"LogP": 0.7029000000000012,
"Molecular Weight": 286.46500000000003,
"QED": 0.5907530015806883
} | C14H28N3OS+ | ['[11*]S/C(N)=[NH+]/[C@@H](C)CC', '[1*]C(=O)C[4*]', '[5*]N1[C@@H](C)CCC[C@@H]1C'] | [['[1*]C(=O)C[4*]', '[5*]N1[C@@H](C)CCC[C@@H]1C', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S/C(N)=[NH+]/[C@@H](C)CC', ['4', '11']]] |
O=C(CNC(=O)c1ccc(Oc2ccccc2)cc1)OC1CCCCC1=O | {
"ESOL (logS)": -8.217954200000001,
"LogP": 3.263600000000002,
"Molecular Weight": 367.40100000000024,
"QED": 0.7927128940755341
} | C21H21NO5 | ['[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccccc1', '[3*]O[3*]', '[15*]C1CCCCC1=O'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*]C1CCCCC1=O', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1',... |
CCc1nnc2sc(-c3ccc(CNC(=O)C(C)C)cc3)nn12 | {
"ESOL (logS)": -6.8135218,
"LogP": 2.6874000000000002,
"Molecular Weight": 329.42900000000003,
"QED": 0.7809740435963591
} | C16H19N5OS | ['[8*]CC', '[14*]c1nn2c([14*])nnc2s1', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C(C)C'] | [['[1*]C(=O)C(C)C', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]CC', '[14*]c1nn2c([14*])nnc2s1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1nn2c([14*])nnc2s1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CCOC(=O)CN(CC)C(=O)C1CCN(C(=O)C(C)C)CC1 | {
"ESOL (logS)": -6.7672799999999995,
"LogP": 1.2925999999999995,
"Molecular Weight": 312.4100000000001,
"QED": 0.6932717727426467
} | C16H28N2O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C(C)C'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)C(C)C', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1... |
COc1cccc(-c2sc3ccc(OC)cc3c2-c2cnc(N3CCOCC3)nc2)c1 | {
"ESOL (logS)": -8.839737600000007,
"LogP": 4.8791000000000055,
"Molecular Weight": 433.53300000000024,
"QED": 0.44717667630008506
} | C24H23N3O3S | ['[3*]OC', '[16*]c1cccc([16*])c1', '[14*]c1sc2ccc([16*])cc2c1[16*]', '[3*]OC', '[14*]c1ncc([16*])cn1', '[5*]N1CCOCC1'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]OC', '[14*]c1sc2ccc([16*])cc2c1[16*]', ['3', '16']], ['[5*]N1CCOCC1', '[14*]c1ncc([16*])cn1', ['5', '14']], ['[14*]c1sc2ccc([16*])cc2c1[16*]', '[16*]c1cccc([16*])c1', ['14', '16']], ['[14*]c1sc2ccc([16*])cc2c1[16*]', '[14*]c1ncc([16*])cn1', ['16', '16']]] |
COc1ccc2c(c1)N(CCN1CCC(NCc3cc4c(cn3)OCCO4)CC1)C(=O)CS2 | {
"ESOL (logS)": -8.952898000000003,
"LogP": 2.5543000000000005,
"Molecular Weight": 470.5950000000003,
"QED": 0.6618714904808934
} | C24H30N4O4S | ['[3*]OC', '[4*]CCN1C(=O)CSc2ccc([16*])cc21', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc2c(cn1)OCCO2'] | [['[3*]OC', '[4*]CCN1C(=O)CSc2ccc([16*])cc21', ['3', '16']], ['[4*]CCN1C(=O)CSc2ccc([16*])cc21', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[4*]C[8*]', '[14*]c1cc2c(cn1)OCCO2', ['8', '14']]] |
Cc1cc(C)nc(N2CCC(NC(=O)c3ccccc3F)CC2)n1 | {
"ESOL (logS)": -5.423768400000001,
"LogP": 2.6313400000000007,
"Molecular Weight": 328.39100000000013,
"QED": 0.9408990920594765
} | C18H21FN4O | ['[14*]c1nc(C)cc(C)n1', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCC([15*])CC1', '[14*]c1nc(C)cc(C)n1', ['5', '14']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1F', ['6', '16']]] |
COC(=O)C(NC(=O)c1ccc2[nH]ncc2c1)C(C)C | {
"ESOL (logS)": -5.0497986,
"LogP": 1.4902999999999993,
"Molecular Weight": 275.30800000000005,
"QED": 0.8279388034461381
} | C14H17N3O3 | ['[3*]OC', '[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2[nH]ncc2c1'] | [['[1*]C(=O)C([4*])C(C)C', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2[nH]ncc2c1', ['6', '16']]] |
COc1ccc(C)cc1C(C)NC(=O)CCn1c(C)csc1=O | {
"ESOL (logS)": -7.7232604,
"LogP": 2.802740000000001,
"Molecular Weight": 334.44100000000003,
"QED": 0.8835195690485858
} | C17H22N2O3S | ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[9*]n1c(C)csc1=O'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[9*]n1c(C)csc1=O', ['8', '9']], ['[4*]C([8*])C', '[16*]c1ccc(C)cc1[16*]', ['8', '16']]] |
COCCOc1ccccc1NS(=O)(=O)c1ccc(C)c(C)c1 | {
"ESOL (logS)": -8.7411822,
"LogP": 3.1294400000000016,
"Molecular Weight": 335.42500000000007,
"QED": 0.7896723092294669
} | C17H21NO4S | ['[3*]OC', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)c(C)c1'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)c(C)c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']]] |
COC(=O)c1ccccc1S[C@@H](c1ccccc1)[C@@H]1CNCCO1 | {
"ESOL (logS)": -7.3492276000000025,
"LogP": 3.2950000000000017,
"Molecular Weight": 343.44800000000015,
"QED": 0.6667051884141195
} | C19H21NO3S | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[11*]S[11*]', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[13*][C@@H]1CNCCO1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]C([8*])[8*]', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]C([8*])[8*]', '[13*][C@@H]1CNCCO1', ['8', '13']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', '[16*]c1ccccc1[16*]', ['11', '16']]] |
CCN1CCOC(C(=O)Nc2ccc(-c3ncc(C(C)C)o3)cc2)C1 | {
"ESOL (logS)": -7.241493400000001,
"LogP": 3.124200000000001,
"Molecular Weight": 343.42700000000013,
"QED": 0.9032950278036426
} | C19H25N3O3 | ['[4*]CC', '[5*]N1CCOC([13*])C1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[14*]c1cnc([14*])o1', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N1CCOC([13*])C1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCOC([13*])C1', ['6', '13']], ['[8*]C(C)C', '[14*]c1cnc([14*])o1', ['8', '14']], ['[14*]c1cnc([14*])o1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CCc1ccc(OCC(=O)N(CC)CC)cc1 | {
"ESOL (logS)": -7.1796334,
"LogP": 2.496200000000001,
"Molecular Weight": 235.32699999999997,
"QED": 0.7578659226274398
} | C14H21NO2 | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=C(CCC1CCCO1)NCCNC(=O)c1c(F)cccc1F | {
"ESOL (logS)": -7.828426599999999,
"LogP": 1.7699999999999996,
"Molecular Weight": 326.343,
"QED": 0.7505897409608818
} | C16H20F2N2O3 | ['[1*]C(=O)CC[8*]', '[13*]C1CCCO1', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c(F)cccc1F'] | [['[1*]C(=O)CC[8*]', '[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', '[16*]c1c(F)cccc1F', ['6', '16']], ['[1*]C(=O)CC[8*]', '[13*]C1CCCO1', ['8', '13']]] |
CC(C)OC(=O)CCC(=O)c1ccc2c(c1)OCCCO2 | {
"ESOL (logS)": -6.762764200000001,
"LogP": 2.7624000000000013,
"Molecular Weight": 292.3310000000001,
"QED": 0.616593633827099
} | C16H20O5 | ['[4*]C(C)C', '[3*]O[3*]', '[1*]C(=O)CCC([6*])=O', '[16*]c1ccc2c(c1)OCCCO2'] | [['[1*]C(=O)CCC([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[1*]C(=O)CCC([6*])=O', '[16*]c1ccc2c(c1)OCCCO2', ['6', '16']]] |
COCCC(=O)N1CCCC2(CCC(=O)N(CCC(C)C)C2)C1 | {
"ESOL (logS)": -7.542809,
"LogP": 2.3002000000000002,
"Molecular Weight": 324.46500000000003,
"QED": 0.7531343937367836
} | C18H32N2O3 | ['[3*]OC', '[1*]C(=O)CC[4*]', '[5*]N1CCCC2(CCC(=O)N([10*])C2)C1', '[8*]CCC(C)C'] | [['[1*]C(=O)CC[4*]', '[5*]N1CCCC2(CCC(=O)N([10*])C2)C1', ['1', '5']], ['[3*]OC', '[1*]C(=O)CC[4*]', ['3', '4']], ['[8*]CCC(C)C', '[5*]N1CCCC2(CCC(=O)N([10*])C2)C1', ['8', '10']]] |
CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)(CCC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)NC(=O)NCC(=O)O)c2)C1 | {
"ESOL (logS)": -49.962189,
"LogP": 8.485600000000014,
"Molecular Weight": 1801.6550000000002,
"QED": 0.01615916453617684
} | C79H101Cl6N11O18S3 | ['[12*]S(=O)(=O)c1cccc([C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc32)c1', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)CCC([4*])(CCC([1*])=O)CCC([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([C@@H... | [['[1*]C(=O)CCC([4*])(CCC([1*])=O)CCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC([4*])(CCC([1*])=O)CCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC([4*])(CCC([1*])=O)CCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]'... |
CCCNCC(=O)Nc1cc(N(C)C)c2c(c1O)C(=O)C1=C(O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3CC1C2 | {
"ESOL (logS)": -8.194673200000004,
"LogP": 0.12470000000000314,
"Molecular Weight": 571.6310000000002,
"QED": 0.12675462118154554
} | C28H37N5O8 | ['[4*]CCC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*][C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c([16*])cc([16*])c4CC3CC12', '[5*]N(C)C', '[5*]N(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*][C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c([16*])cc([16*])c4CC3CC12', ['5', '16']], ['[5*]N(C)C', '[15*][C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c(... |
Cc1ccc(CC(C#N)Sc2nnc(C3CC3)n2C)cc1 | {
"ESOL (logS)": -7.093750000000002,
"LogP": 3.2279000000000018,
"Molecular Weight": 298.415,
"QED": 0.7952691459464815
} | C16H18N4S | ['[16*]c1ccc(C)cc1', '[4*]C(C#N)C[8*]', '[11*]S[11*]', '[14*]c1nnc([14*])n1C', '[15*]C1CC1'] | [['[4*]C(C#N)C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C(C#N)C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1C', ['11', '14']], ['[14*]c1nnc([14*])n1C', '[15*]C1CC1', ['14', '15']]] |
C[C@@H](Oc1ccc2c(c1)OC[C@@H](Cc1cccnc1)[C@@H]2O)c1ccc2ccccc2n1 | {
"ESOL (logS)": -8.885766800000004,
"LogP": 5.054500000000005,
"Molecular Weight": 412.4890000000001,
"QED": 0.4966658556065816
} | C26H24N2O3 | ['[4*][C@@H]([8*])C', '[3*]O[3*]', '[15*][C@@H]1COc2cc([16*])ccc2[C@H]1O', '[8*]C[8*]', '[16*]c1cccnc1', '[14*]c1ccc2ccccc2n1'] | [['[3*]O[3*]', '[4*][C@@H]([8*])C', ['3', '4']], ['[3*]O[3*]', '[15*][C@@H]1COc2cc([16*])ccc2[C@H]1O', ['3', '16']], ['[4*][C@@H]([8*])C', '[14*]c1ccc2ccccc2n1', ['8', '14']], ['[8*]C[8*]', '[15*][C@@H]1COc2cc([16*])ccc2[C@H]1O', ['8', '15']], ['[8*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
C=C1C(=O)OC[C@@H]1CCOC(=O)Nc1ccc(C)c(C)c1 | {
"ESOL (logS)": -6.135733400000001,
"LogP": 2.9712400000000017,
"Molecular Weight": 289.331,
"QED": 0.6833733190735325
} | C16H19NO4 | ['[15*][C@H]1COC(=O)C1=C', '[4*]CC[8*]', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(C)c(C)c1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc(C)c(C)c1', ['5', '16']], ['[4*]CC[8*]', '[15*][C@H]1COC(=O)C1=C', ['8', '15']]] |
COc1ccc(CCN(C)C(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)cc1OC | {
"ESOL (logS)": -10.978902200000004,
"LogP": 5.542120000000006,
"Molecular Weight": 440.5430000000002,
"QED": 0.3785014541833776
} | C28H28N2O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]CC[8*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[14*]c1cc([16*])c2ccccc2n1', '[16*]c1ccc(C)cc1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c2ccccc2n1', ['6', '16']], ['[4*]CC[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '1... |
Nc1ccccc1SCC(=O)Nc1ccccn1 | {
"ESOL (logS)": -5.520468800000001,
"LogP": 2.3946000000000005,
"Molecular Weight": 259.334,
"QED": 0.6532179953776776
} | C13H13N3OS | ['[16*]c1ccccc1N', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1ccccn1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1ccccn1', ['5', '14']], ['[11*]S[11*]', '[16*]c1ccccc1N', ['11', '16']]] |
CCC(C)C(C)(O)CNC(=O)c1cc(OC)cc(OC)c1 | {
"ESOL (logS)": -7.8606907999999995,
"LogP": 2.2306999999999997,
"Molecular Weight": 295.379,
"QED": 0.8092180698798273
} | C16H25NO4 | ['[4*]CC(C)(O)C(C)CC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc([16*])cc([16*])c1', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[4*]CC(C)(O)C(C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc([16*])cc([16*])c1', ['6', '16']]] |
CCCC(C)Oc1c(-c2cc(OC)c(OC)c(OC)c2)oc2ccccc2c1=O | {
"ESOL (logS)": -11.017937000000003,
"LogP": 5.053200000000006,
"Molecular Weight": 398.4550000000001,
"QED": 0.5287331911978237
} | C23H26O6 | ['[4*]C(C)CCC', '[3*]O[3*]', '[14*]c1oc2ccccc2c(=O)c1[16*]', '[16*]c1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]O[3*]', '[4*]C(C)CCC', ['3', '4']], ['[3*]O[3*]', '[14*]c1oc2ccccc2c(=O)c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[14*]c1oc2ccccc2c(=O)c1[16... |
CC(NC(=O)N(Cc1ccco1)Cc1ccco1)c1nncn1C | {
"ESOL (logS)": -7.418715000000001,
"LogP": 2.474100000000001,
"Molecular Weight": 329.36000000000007,
"QED": 0.7501865759491693
} | C16H19N5O3 | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[4*]C[8*]', '[14*]c1ccco1', '[14*]c1nncn1C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C([8*])C', '[14*]c1nncn1C', ['8', '14']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]... |
COc1ccc(CNc2ccc(=O)n(C)c2)cc1O | {
"ESOL (logS)": -5.0301246,
"LogP": 1.7115999999999998,
"Molecular Weight": 260.293,
"QED": 0.8781254308241284
} | C14H16N2O3 | ['[3*]OC', '[16*]c1ccc([16*])c(O)c1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccc(=O)n(C)c1'] | [['[3*]OC', '[16*]c1ccc([16*])c(O)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(=O)n(C)c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])c(O)c1', ['8', '16']]] |
CC(=O)Nc1cccc(Oc2cccc(NC(C)=O)c2)c1 | {
"ESOL (logS)": -6.372044000000001,
"LogP": 3.3957000000000015,
"Molecular Weight": 284.315,
"QED": 0.9038493264283735
} | C16H16N2O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']]] |
C[C@H]1CCCCO[C@H](CN(C)Cc2ccc(C(F)(F)F)cc2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O1 | {
"ESOL (logS)": -14.960640000000007,
"LogP": 7.087100000000009,
"Molecular Weight": 740.2850000000002,
"QED": 0.24148333133121425
} | C36H45ClF3N3O6S | ['[10*]N1C[C@H](C)[C@@H]([13*])OCCCC[C@H](C)Oc2ccc([16*])cc2C1=O', '[4*]C[8*]', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F', '[8*][C@H](C)CO', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)cc1'] | [['[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(Cl)cc1', ['5', '12']], ['[5*]N[5*]', '[10*]N1C[C@H](C)[C@@H]([13*])OCCCC[C@H](C)Oc2ccc([16*])cc2C1=O', ['5', '16']], ['[8*][C@H](C)CO', '[10*]N1C[C@H](C)[C@@H]([13*])OCCCC[C@H](C)Oc2ccc([16*])cc2C1=... |
CCOC(=O)Cc1ccccc1NC(=O)c1ccn(-c2ccccc2)n1 | {
"ESOL (logS)": -8.085244000000001,
"LogP": 3.2302000000000017,
"Molecular Weight": 349.39000000000004,
"QED": 0.6935737481422962
} | C20H19N3O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1ccc([14*])n1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1ccc([14*])n1', ['6', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[9*]n1ccc([14*])n1', '[16*]c1ccc... |
CN1CCN(C(=O)c2ncoc2-c2ccccc2)CC1 | {
"ESOL (logS)": -3.8275800000000006,
"LogP": 1.7292,
"Molecular Weight": 271.32000000000005,
"QED": 0.8343697237412838
} | C15H17N3O2 | ['[5*]N1CCN(C)CC1', '[1*]C([6*])=O', '[14*]c1ncoc1[14*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCN(C)CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ncoc1[14*]', ['6', '14']], ['[14*]c1ncoc1[14*]', '[16*]c1ccccc1', ['14', '16']]] |
Cc1cc2c(cc1O)CCC/C2=N\NC(=O)c1cccc(F)c1 | {
"ESOL (logS)": -5.011908400000001,
"LogP": 3.3101200000000013,
"Molecular Weight": 312.344,
"QED": 0.8357719141641257
} | C18H17FN2O2 | ['[6*]C(=O)N/N=C1\\CCCc2cc(O)c(C)cc21', '[16*]c1cccc(F)c1'] | [['[6*]C(=O)N/N=C1\\CCCc2cc(O)c(C)cc21', '[16*]c1cccc(F)c1', ['6', '16']]] |
CC1COCCN1C(=O)NCc1nnc2ccccn12 | {
"ESOL (logS)": -3.0464823999999995,
"LogP": 0.6595999999999993,
"Molecular Weight": 275.312,
"QED": 0.8736499806503367
} | C13H17N5O2 | ['[5*]N1CCOCC1C', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nnc2ccccn12'] | [['[1*]C([1*])=O', '[5*]N1CCOCC1C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1nnc2ccccn12', ['8', '14']]] |
COc1ccc(Cl)cc1CN(CCC#N)Cc1ccco1 | {
"ESOL (logS)": -9.075829800000001,
"LogP": 3.8574800000000025,
"Molecular Weight": 304.777,
"QED": 0.7791583847524133
} | C16H17ClN2O2 | ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', '[4*]C[8*]', '[5*]N([5*])[5*]', '[4*]CCC#N', '[4*]C[8*]', '[14*]c1ccco1'] | [['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC#N', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1[16*]', ['8', '16']]] |
COC(=O)C1CCN(C(=O)CCc2c(C)noc2C)c2ccccc21 | {
"ESOL (logS)": -6.430899200000001,
"LogP": 2.9175400000000007,
"Molecular Weight": 342.39500000000004,
"QED": 0.7989556752120331
} | C19H22N2O4 | ['[3*]OC', '[1*]C(=O)C1CCN([5*])c2ccccc21', '[1*]C(=O)CC[8*]', '[16*]c1c(C)noc1C'] | [['[1*]C(=O)C1CCN([5*])c2ccccc21', '[3*]OC', ['1', '3']], ['[1*]C(=O)CC[8*]', '[1*]C(=O)C1CCN([5*])c2ccccc21', ['1', '5']], ['[1*]C(=O)CC[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
CCC(CC)NC(=O)c1cccnc1N1CCCC1c1ccccn1 | {
"ESOL (logS)": -8.402416000000002,
"LogP": 3.736500000000003,
"Molecular Weight": 338.45500000000004,
"QED": 0.8716136717460021
} | C20H26N4O | ['[4*]C(CC)CC', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ncccc1[16*]', '[5*]N1CCCC1[13*]', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(CC)CC', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC1[13*]', '[14*]c1ncccc1[16*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']], ['[5*]N1CCCC1[13*]', '[14*]c1ccccn1', ['13', '14']]] |
Clc1cncc(Cl)c1N/N=C/c1ccccc1-c1c(Cl)cccc1Cl | {
"ESOL (logS)": -9.374103800000002,
"LogP": 6.808200000000003,
"Molecular Weight": 411.11900000000014,
"QED": 0.37850226883411375
} | C18H11Cl4N3 | ['[16*]c1ccccc1/C=N/Nc1c(Cl)cncc1Cl', '[16*]c1c(Cl)cccc1Cl'] | [['[16*]c1ccccc1/C=N/Nc1c(Cl)cncc1Cl', '[16*]c1c(Cl)cccc1Cl', ['16', '16']]] |
CC(=O)OC[C@]12CC[C@]3(C(C)C)C1=C1[C@H](C[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]1(C)CC2)n1c(=O)n(C2COCO2)c(=O)n13 | {
"ESOL (logS)": -10.816965600000005,
"LogP": 5.854600000000006,
"Molecular Weight": 695.8980000000003,
"QED": 0.27796976104283666
} | C39H57N3O8 | ['[1*]C(C)=O', '[3*]O[3*]', '[4*]C[8*]', '[9*]n1c(=O)n2n(c1=O)[C@]1([15*])CC[C@]3([15*])CC[C@]4(C)C(=C31)[C@@H]2C[C@@H]1[C@@]2(C)CC[C@H]([15*])C(C)(C)[C@@H]2CC[C@]14C', '[8*]C(C)C', '[3*]O[3*]', '[1*]C(C)=O', '[13*]C1COCO1'] | [['[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*]', '[9*]n1c(=O)n2n(c1=O)[C@]1([15*])CC[C@]3([15*])CC[C@]4(C)C(=C31)[C@@H]2C[C@@H]1[C@@]2(C)CC[C@H]([15*])C(C)(C)[C@@H]2CC[C@]14C', ['3', '15']], ['[4*]C[8*]', '[9*]n1c(=O)n2n(c1=O)[C@]1(... |
COC(=O)c1cn(C2CCCCC2OC(=O)C2CC2)nn1 | {
"ESOL (logS)": -5.102610599999999,
"LogP": 1.5015999999999998,
"Molecular Weight": 293.323,
"QED": 0.7822757154087397
} | C14H19N3O4 | ['[3*]OC', '[1*]C([6*])=O', '[9*]n1cc([14*])nn1', '[15*]C1CCCCC1[15*]', '[3*]O[3*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*]C1CCCCC1[15*]', ['3', '15']], ['[1*]C([6*])=O', '[9*]n1cc([14*])nn1', ['6', '14']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[9*]n1cc([14*])nn1', '[15*]C1CCCCC1[15*]', ['9', '15']]] |
O=c1nc(OCC2CCCO2)cc2n1CCc1cc(OCc3cccc([N+](=O)[O-])c3)ccc1-2 | {
"ESOL (logS)": -9.490852600000002,
"LogP": 3.5114000000000027,
"Molecular Weight": 449.4630000000002,
"QED": 0.4013605510796586
} | C24H23N3O6 | ['[14*]c1cc2n(c(=O)n1)CCc1cc([16*])ccc1-2', '[3*]O[3*]', '[4*]C[8*]', '[13*]C1CCCO1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccc([N+](=O)[O-])c1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc2n(c(=O)n1)CCc1cc([16*])ccc1-2', ['3', '14']], ['[3*]O[3*]', '[14*]c1cc2n(c(=O)n1)CCc1cc([16*])ccc1-2', ['3', '16']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[4*]C[8*]', '[16*]c1cccc([N+](=O)[O-])c1', ['8', '1... |
COc1cccc(NS(=O)(=O)c2ccc(F)c(F)c2F)c1 | {
"ESOL (logS)": -6.338564600000001,
"LogP": 2.9133000000000004,
"Molecular Weight": 317.288,
"QED": 0.8822749080305932
} | C13H10F3NO3S | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)c(F)c1F'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)c(F)c1F', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']]] |
COCCNS(=O)(=O)c1ccc(Nc2nccc(-c3c(C)nc(C)n3C)n2)cc1 | {
"ESOL (logS)": -9.044554600000001,
"LogP": 2.1622399999999997,
"Molecular Weight": 416.5070000000002,
"QED": 0.5413992216295387
} | C19H24N6O3S | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[14*]c1c(C)nc(C)n1C'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']], ['[14*]c1ccnc([14*])n1', '[14*]c1c(C)nc(C)n1C', ['14', '14']]] |
COC(C(=O)Nc1cccc(Cl)c1F)c1ccccc1 | {
"ESOL (logS)": -6.8204340000000006,
"LogP": 3.8053000000000026,
"Molecular Weight": 293.72499999999997,
"QED": 0.9308061157121308
} | C15H13ClFNO2 | ['[3*]OC', '[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', '[16*]c1cccc(Cl)c1F', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)C([4*])[8*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1F', ['5', '16']], ['[1*]C(=O)C([4*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCCCCCCCCCCCCCc1c(-c2ccc(O)c(O)c2)oc2cc(OC)c(OC)c(OC)c2c1=O | {
"ESOL (logS)": -20.306899400000006,
"LogP": 8.140600000000008,
"Molecular Weight": 540.6970000000002,
"QED": 0.1316543291829594
} | C32H44O7 | ['[8*]CCCCCCCCCCCCCC', '[14*]c1oc2cc([16*])c([16*])c([16*])c2c(=O)c1[16*]', '[16*]c1ccc(O)c(O)c1', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[14*]c1oc2cc([16*])c([16*])c([16*])c2c(=O)c1[16*]', ['3', '16']], ['[3*]OC', '[14*]c1oc2cc([16*])c([16*])c([16*])c2c(=O)c1[16*]', ['3', '16']], ['[3*]OC', '[14*]c1oc2cc([16*])c([16*])c([16*])c2c(=O)c1[16*]', ['3', '16']], ['[8*]CCCCCCCCCCCCCC', '[14*]c1oc2cc([16*])c([16*])c([16*])c2c(=O)c1[16*]', ['8', '16... |
O=C(O)[C@@]1(N(CCn2cncn2)S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C[C@H]1c1ccccc1 | {
"ESOL (logS)": -11.989875800000004,
"LogP": 4.300300000000004,
"Molecular Weight": 523.0140000000002,
"QED": 0.35115675281874004
} | C26H23ClN4O4S | ['[6*]C(=O)O', '[15*][C@@H]1CC1([15*])[15*]', '[5*]N([5*])[5*]', '[4*]CC[8*]', '[9*]n1cncn1', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[16*]c1ccc(Cl)cc1', '[16*]c1ccccc1'] | [['[15*][C@@H]1CC1([15*])[15*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[6*]C(=O)O', '[15*][C@@H]1CC1([15*])[15*]', ['6', '15']], ['[4*]CC[8*]', '[9*]n1cncn1', ['8', '9']], ['[15*][C@@H]1CC1([15*])[15*]', '[16*]... |
Cc1csc(N(C(=O)c2ccccn2)c2ccccc2)n1 | {
"ESOL (logS)": -6.037038000000001,
"LogP": 3.825020000000003,
"Molecular Weight": 295.367,
"QED": 0.7375297250442432
} | C16H13N3OS | ['[14*]c1nc(C)cs1', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[14*]c1ccccn1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[5*]N([5*])[5*]', '[14*]c1nc(C)cs1', ['5', '14']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccccn1', ['6', '14']]] |
O=C(CSc1nc2c(c(=O)[nH]1)CCC2)Nc1ccc(F)cc1F | {
"ESOL (logS)": -5.924164200000001,
"LogP": 2.2676000000000007,
"Molecular Weight": 337.351,
"QED": 0.6628912240033082
} | C15H13F2N3O2S | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nc2c(c(=O)[nH]1)CCC2', '[5*]N[5*]', '[16*]c1ccc(F)cc1F'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1F', ['5', '16']], ['[11*]S[11*]', '[14*]c1nc2c(c(=O)[nH]1)CCC2', ['11', '14']]] |
COc1ccc(CN2CCc3ncnc(-c4ccncc4)c3CC2)cc1 | {
"ESOL (logS)": -6.601130800000002,
"LogP": 3.1480000000000015,
"Molecular Weight": 346.43400000000014,
"QED": 0.7262958031266536
} | C21H22N4O | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N1CCc2ncnc([14*])c2CC1', '[16*]c1ccncc1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCc2ncnc([14*])c2CC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[5*]N1CCc2ncnc([14*])c2CC1', '[16*]c1ccncc1', ['14', '16']]] |
CCCCC1CCCC1NC(=O)CNC(=O)NC | {
"ESOL (logS)": -6.409259399999999,
"LogP": 1.3904999999999998,
"Molecular Weight": 255.362,
"QED": 0.671001275725428
} | C13H25N3O2 | ['[8*]CCCC', '[15*]C1CCCC1[15*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]NC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]NC', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCC1[15*]', ['5', '15']], ['[8*]CCCC', '[15*]C1CCCC1[15*]', ['8', '15']]] |
CCCCCCCCCCCCCCNC(=O)CCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O | {
"ESOL (logS)": -23.246061400000002,
"LogP": 5.149700000000004,
"Molecular Weight": 838.9920000000002,
"QED": 0.043598946327649664
} | C45H62N2O13 | ['[4*]CCCCCCCCCCCCCC', '[5*]N[5*]', '[1*]C(=O)CCC([1*])=O', '[3*]O[3*]', '[4*]CC([6*])=O', '[3*]O[C@H]1C[C@@]([15*])(O)Cc2c(O)c3c(c(O)c21)C(=O)c1c([16*])cccc1C3=O', '[13*][C@H]1C[C@H](N)[C@H](O)[C@H](C)O1', '[3*]OC'] | [['[1*]C(=O)CCC([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[3*]O[C@H]1C[C@@]([15*])(O)Cc2c(O)c3c(c(O)c21)C(=O)c1c([16*])cccc1C3=O', '[13*][C@H]1C[C@H](N)[C@H](O)[C@H](C)O1', ['3', '13']], ['[3*]OC', '[3*]O[C@H]1C[C@@]([15*])(O)Cc... |
C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC[C@@H](O)C(C)(C)O | {
"ESOL (logS)": -10.061166200000004,
"LogP": 5.704700000000007,
"Molecular Weight": 416.6460000000002,
"QED": 0.5199919050350968
} | C27H44O3 | ['[7*]=C1C[C@@H](O)CCC1=C', '[7*]=CC=[7*]', '[7*]=C1CCC[C@]2(C)[C@@H]([15*])CC[C@@H]12', '[8*][C@H](C)CC[C@@H](O)C(C)(C)O'] | [['[7*]=C1C[C@@H](O)CCC1=C', '[7*]=CC=[7*]', ['7', '7']], ['[7*]=CC=[7*]', '[7*]=C1CCC[C@]2(C)[C@@H]([15*])CC[C@@H]12', ['7', '7']], ['[8*][C@H](C)CC[C@@H](O)C(C)(C)O', '[7*]=C1CCC[C@]2(C)[C@@H]([15*])CC[C@@H]12', ['8', '15']]] |
CCCCCc1nc2cc(/C=C/C(=O)NO)ccn2c1CN(CC)CCC(C)C | {
"ESOL (logS)": -13.547283400000003,
"LogP": 4.453600000000004,
"Molecular Weight": 400.5670000000003,
"QED": 0.23892014137085274
} | C23H36N4O2 | ['[8*]CCCCC', '[7*]=Cc1ccn2c([14*])c([14*])nc2c1', '[7*]=CC(=O)NO', '[4*]C[8*]', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CCC(C)C'] | [['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[7*]=Cc1ccn2c([14*])c([14*])nc2c1', '[7*]=CC(=O)NO', ['7', '7']], ['[8*]CCCCC', '[7*]=Cc1ccn2c([14*])c([14*])nc2c1', ['8', '14']], ['[4*]C[8*]', '[7*]=Cc1ccn2c([14*])c([14*])nc2c1'... |
COC(=O)C1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1 | {
"ESOL (logS)": -4.9092968,
"LogP": 1.8771399999999996,
"Molecular Weight": 311.4030000000001,
"QED": 0.7995942840106048
} | C15H21NO4S | ['[3*]OC', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1ccc(C)c(C)c1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1ccc(C)c(C)c1', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
C[C@H]([NH3+])CCC[NH+](C)CCS(C)(=O)=O | {
"ESOL (logS)": -4.859563000000002,
"LogP": -2.043699999999996,
"Molecular Weight": 224.36999999999998,
"QED": 0.5229860580037489
} | C9H24N2O2S+2 | ['[4*]CCC[C@H](C)[NH3+]', '[5*][NH+]([5*])C', '[4*]CCS(C)(=O)=O'] | [['[4*]CCC[C@H](C)[NH3+]', '[5*][NH+]([5*])C', ['4', '5']], ['[4*]CCS(C)(=O)=O', '[5*][NH+]([5*])C', ['4', '5']]] |
CCc1ccc(C(=O)NCCN2CCS(=O)(=O)CC2)cc1 | {
"ESOL (logS)": -5.581393800000001,
"LogP": 0.7092000000000003,
"Molecular Weight": 310.41900000000004,
"QED": 0.8696585415670068
} | C15H22N2O3S | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCS(=O)(=O)CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCS(=O)(=O)CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
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