smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
O=C(Cn1ccc(=O)[nH]c1=O)N1CCN(c2ncccn2)CC1 | {
"ESOL (logS)": -2.658692200000001,
"LogP": -1.324599999999998,
"Molecular Weight": 316.321,
"QED": 0.7526605863728322
} | C14H16N6O3 | ['[1*]C(=O)C[8*]', '[9*]n1ccc(=O)[nH]c1=O', '[5*]N1CCN([5*])CC1', '[14*]c1ncccn1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncccn1', ['5', '14']], ['[1*]C(=O)C[8*]', '[9*]n1ccc(=O)[nH]c1=O', ['8', '9']]] |
O=[N+]([O-])c1cc(NC2CCN(Cc3cccc(OC(F)(F)F)c3)C2)ccc1CO | {
"ESOL (logS)": -9.355979000000001,
"LogP": 3.6721000000000026,
"Molecular Weight": 411.3800000000001,
"QED": 0.5340190410559001
} | C19H20F3N3O4 | ['[16*]c1ccc([16*])c([N+](=O)[O-])c1', '[5*]N[5*]', '[5*]N1CCC([15*])C1', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[3*]OC(F)(F)F', '[8*]CO'] | [['[3*]OC(F)(F)F', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCC([15*])C1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCC([15*])C1', ['5', '15']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[8*]CO', '[16*]c1ccc([16*])c([N+](=O)[O-])c1... |
CCc1nnsc1C(=O)Nc1nnc(C(C)(C)C)s1 | {
"ESOL (logS)": -4.9520698,
"LogP": 2.5018000000000002,
"Molecular Weight": 297.409,
"QED": 0.9410829920722676
} | C11H15N5OS2 | ['[8*]CC', '[14*]c1nnsc1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[8*]C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1nnsc1[14*]', ['6', '14']], ['[8*]CC', '[14*]c1nnsc1[14*]', ['8', '14']], ['[8*]C(C)(C)C', '[14*]c1nnc([14*])s1', ['8', '14']]] |
COc1ccc(C2(C)OCCCO2)cc1C(C)C | {
"ESOL (logS)": -5.573861600000001,
"LogP": 3.428200000000002,
"Molecular Weight": 250.33799999999994,
"QED": 0.8222559453435927
} | C15H22O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[13*]C1(C)OCCCO1', '[8*]C(C)C'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[8*]C(C)C', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[13*]C1(C)OCCCO1', '[16*]c1ccc([16*])c([16*])c1', ['13', '16']]] |
CCCOC1CCCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C)C1 | {
"ESOL (logS)": -4.4886532,
"LogP": 0.3557000000000001,
"Molecular Weight": 321.3810000000001,
"QED": 0.8784668413744466
} | C15H23N5O3 | ['[4*]CCC', '[3*]O[3*]', '[5*]N1CCCC([15*])C1', '[14*]c1nc2c(c(=O)[nH]c(=O)n2C)n1C'] | [['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCCC([15*])C1', ['3', '15']], ['[5*]N1CCCC([15*])C1', '[14*]c1nc2c(c(=O)[nH]c(=O)n2C)n1C', ['5', '14']]] |
O=C1Nc2ccc(S(=O)(=O)N(CCO)CCO)cc2/C1=C/c1cc(Br)c(O)c(Br)c1 | {
"ESOL (logS)": -9.348539200000001,
"LogP": 2.3852,
"Molecular Weight": 562.2360000000001,
"QED": 0.3843835599263927
} | C19H18Br2N2O6S | ['[7*]=C1C(=O)Nc2ccc(S([12*])(=O)=O)cc21', '[5*]N([5*])[5*]', '[4*]CCO', '[4*]CCO', '[7*]=Cc1cc(Br)c(O)c(Br)c1'] | [['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[7*]=C1C(=O)Nc2ccc(S([12*])(=O)=O)cc21', ['5', '12']], ['[7*]=C1C(=O)Nc2ccc(S([12*])(=O)=O)cc21', '[7*]=Cc1cc(Br)c(O)c(Br)c1', ['7', '7']]] |
COc1ccccc1OS(=O)(=O)c1ccccc1C#N | {
"ESOL (logS)": -5.7345198,
"LogP": 2.3345800000000008,
"Molecular Weight": 289.312,
"QED": 0.8073210484062252
} | C14H11NO4S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[3*]OS(=O)(=O)c1ccccc1C#N'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]OS(=O)(=O)c1ccccc1C#N', '[16*]c1ccccc1[16*]', ['3', '16']]] |
COc1ccc(C2=Nc3ccccc3N(C(=O)c3ccc4c(c3)OCO4)C2C(=O)NCc2ccccc2)cc1 | {
"ESOL (logS)": -10.120016400000004,
"LogP": 4.890100000000003,
"Molecular Weight": 519.5570000000004,
"QED": 0.3919037655916032
} | C31H25N3O5 | ['[3*]OC', '[5*]N1c2ccccc2N=C(c2ccc([16*])cc2)C1[13*]', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCO2', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1c2ccccc2N=C(c2ccc([16*])cc2)C1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[5*]N1c2ccccc2N=C(c2ccc([16*])cc2)C1[13*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1c2ccccc2N=C(c2ccc([16*])cc2)C1[13*]', ['6', '13']], ['[1*]C([6*]... |
N#Cc1ccc(NC(=O)c2ccc(CN3C(=O)c4ccc(Cl)cc4NC(=O)[C@H]3Cc3ccccn3)cc2Cl)nc1 | {
"ESOL (logS)": -10.516132200000003,
"LogP": 5.113180000000003,
"Molecular Weight": 571.4240000000002,
"QED": 0.3310767384906998
} | C29H20Cl2N6O3 | ['[14*]c1ccc(C#N)cn1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])c(Cl)c1', '[8*]C[8*]', '[10*]N1C(=O)c2ccc(Cl)cc2NC(=O)[C@H]1[13*]', '[8*]C[8*]', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc(C#N)cn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(Cl)c1', ['6', '16']], ['[8*]C[8*]', '[10*]N1C(=O)c2ccc(Cl)cc2NC(=O)[C@H]1[13*]', ['8', '10']], ['[8*]C[8*]', '[10*]N1C(=O)c2ccc(Cl)cc2NC(=O)[C@H]1[13*]', ['8', '13']], ['[8*]C[8*]', '[14*... |
COc1ccc2oc(=O)c(/C(C)=N/NC(=O)C(O)C(O)C(=O)N/N=C(\C)c3c(O)c4cc(OC)ccc4oc3=O)c(O)c2c1 | {
"ESOL (logS)": -9.2363244,
"LogP": 0.4301999999999993,
"Molecular Weight": 610.5320000000003,
"QED": 0.08585258152861563
} | C28H26N4O12 | ['[3*]OC', '[16*]c1ccc2oc(=O)c(/C(C)=N/NC(=O)C(O)C(O)C(=O)N/N=C(\\C)c3c(O)c4cc([16*])ccc4oc3=O)c(O)c2c1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc2oc(=O)c(/C(C)=N/NC(=O)C(O)C(O)C(=O)N/N=C(\\C)c3c(O)c4cc([16*])ccc4oc3=O)c(O)c2c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc2oc(=O)c(/C(C)=N/NC(=O)C(O)C(O)C(=O)N/N=C(\\C)c3c(O)c4cc([16*])ccc4oc3=O)c(O)c2c1', ['3', '16']]] |
Cc1c(C(=O)N2CCC(C(F)(F)F)CC2C)cnn1-c1nc2ccsc2c(=O)[nH]1 | {
"ESOL (logS)": -5.563186800000002,
"LogP": 3.2817200000000017,
"Molecular Weight": 425.4360000000001,
"QED": 0.6830800139987803
} | C18H18F3N5O2S | ['[9*]n1ncc([16*])c1C', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1C', '[8*]C(F)(F)F', '[14*]c1nc2ccsc2c(=O)[nH]1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1C', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1C', ['6', '16']], ['[8*]C(F)(F)F', '[5*]N1CCC([15*])CC1C', ['8', '15']], ['[9*]n1ncc([16*])c1C', '[14*]c1nc2ccsc2c(=O)[nH]1', ['9', '14']]] |
COc1cc(Br)ccc1-n1cc(C(=O)N[C@@H](CCCCNC(=O)OCc2ccccc2Cl)C(=O)NCCC2=CCCCC2)c2ccccc2c1=O | {
"ESOL (logS)": -19.903202800000003,
"LogP": 7.617000000000008,
"Molecular Weight": 778.1439999999998,
"QED": 0.08426827524282114
} | C39H42BrClN4O6 | ['[3*]OC', '[16*]c1ccc(Br)cc1[16*]', '[9*]n1cc([16*])c2ccccc2c1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1Cl', '[5*]N[5*]', '[4*]CCC1=CCCCC1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc(Br)cc1[16*]', ['3', '16']], ['[1*]C(=O)[C@@H]([4*])CCCC[4*]', '[... |
CNC(=O)CCNC(=O)c1ccc(Br)cc1 | {
"ESOL (logS)": -5.132324199999999,
"LogP": 1.3149999999999995,
"Molecular Weight": 285.141,
"QED": 0.8761177876195072
} | C11H13BrN2O2 | ['[5*]NC', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Br)cc1'] | [['[1*]C(=O)CC[4*]', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Br)cc1', ['6', '16']]] |
Cc1n[nH]c2ccc(-c3ccccc3C(F)(F)F)cc12 | {
"ESOL (logS)": -5.031803800000001,
"LogP": 4.557120000000002,
"Molecular Weight": 276.26099999999997,
"QED": 0.6932600733143395
} | C15H11F3N2 | ['[16*]c1ccc2[nH]nc(C)c2c1', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']], ['[16*]c1ccc2[nH]nc(C)c2c1', '[16*]c1ccccc1[16*]', ['16', '16']]] |
COc1ccc2cc3c(nc2c1)N(C(=O)c1cccs1)CC3 | {
"ESOL (logS)": -5.190257600000001,
"LogP": 3.5078000000000022,
"Molecular Weight": 310.37800000000004,
"QED": 0.7272372876691174
} | C17H14N2O2S | ['[3*]OC', '[5*]N1CCc2cc3ccc([16*])cc3nc21', '[1*]C([6*])=O', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N1CCc2cc3ccc([16*])cc3nc21', ['1', '5']], ['[3*]OC', '[5*]N1CCc2cc3ccc([16*])cc3nc21', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']]] |
Cc1n[nH]c(C)c1NS(=O)(=O)N1CC(C)OC(C)C1 | {
"ESOL (logS)": -3.9511497999999996,
"LogP": 0.79244,
"Molecular Weight": 288.37300000000005,
"QED": 0.8606537096907897
} | C11H20N4O3S | ['[16*]c1c(C)n[nH]c1C', '[5*]NS(=O)(=O)N1CC(C)OC(C)C1'] | [['[5*]NS(=O)(=O)N1CC(C)OC(C)C1', '[16*]c1c(C)n[nH]c1C', ['5', '16']]] |
CC(C)(C)NC(=O)CNC(=O)Nc1cc(F)ccc1Cl | {
"ESOL (logS)": -5.1854828,
"LogP": 2.5153,
"Molecular Weight": 301.749,
"QED": 0.8026289124421424
} | C13H17ClFN3O2 | ['[4*]C(C)(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cc(F)ccc1Cl'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(F)ccc1Cl', ['5', '16']]] |
CO[C@]12CC[C@@]3(C[C@@H]1[C@@H](O)CC(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 | {
"ESOL (logS)": -9.165393600000003,
"LogP": 4.023700000000003,
"Molecular Weight": 453.62300000000033,
"QED": 0.6812018015009911
} | C28H39NO4 | ['[3*]OC', '[5*]N1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@]2([15*])CC[C@@]3(C[C@@H]2[15*])[C@H]1C5', '[8*][C@@H](O)CC(C)C', '[4*]C[8*]', '[15*]C1CC1'] | [['[3*]OC', '[5*]N1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@]2([15*])CC[C@@]3(C[C@@H]2[15*])[C@H]1C5', ['3', '15']], ['[4*]C[8*]', '[5*]N1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@]2([15*])CC[C@@]3(C[C@@H]2[15*])[C@H]1C5', ['4', '5']], ['[8*][C@@H](O)CC(C)C', '[5*]N1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@]2([15*])CC[C@@]3(C[C@@H]2[15*])[C@H]1C5', ... |
CCOc1ccccc1NCC(=O)NCc1ccco1 | {
"ESOL (logS)": -7.840942,
"LogP": 2.4066,
"Molecular Weight": 274.32,
"QED": 0.8135180415517786
} | C15H18N2O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
CC(=O)N1CCc2cc(C(=O)NC3CCc4nnc(C)n4C3)ccc21 | {
"ESOL (logS)": -3.8096754000000006,
"LogP": 1.2403199999999999,
"Molecular Weight": 339.3990000000001,
"QED": 0.8926316650732388
} | C18H21N5O2 | ['[1*]C(C)=O', '[5*]N1CCc2cc([16*])ccc21', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCc2nnc(C)n2C1'] | [['[1*]C(C)=O', '[5*]N1CCc2cc([16*])ccc21', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCc2nnc(C)n2C1', ['5', '15']], ['[1*]C([6*])=O', '[5*]N1CCc2cc([16*])ccc21', ['6', '16']]] |
O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(N2CCc3ccccc3NC2=O)CC1 | {
"ESOL (logS)": -9.317340600000003,
"LogP": 5.0232000000000046,
"Molecular Weight": 604.6330000000002,
"QED": 0.43775098359224346
} | C32H31F3N6O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[13*][C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O', '[5*]N1CCC([15*])CC1', '[10*]N1CCc2ccccc2NC1=O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N[5*]', '[13*][C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O', ['5', '13']], ['[10*]N1CCc2ccccc2NC1=O', '[5*]N1CCC([15*])CC1', ['10', '15']]] |
CN1C(=O)CCc2cc(NC(=O)c3cccs3)ccc21 | {
"ESOL (logS)": -4.664329200000001,
"LogP": 2.9094000000000007,
"Molecular Weight": 286.35600000000005,
"QED": 0.922496700865508
} | C15H14N2O2S | ['[16*]c1ccc2c(c1)CCC(=O)N2C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)CCC(=O)N2C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']]] |
C/C(=N\OCc1ccc(C2CCCCC2)c(C(F)(F)F)c1)c1ccc(CN2CC(C(=O)O)C2)c(C)c1 | {
"ESOL (logS)": -12.652771000000005,
"LogP": 6.518720000000008,
"Molecular Weight": 502.5770000000002,
"QED": 0.329844513916225
} | C28H33F3N2O3 | ['[3*]O/N=C(\\C)c1ccc([16*])c(C)c1', '[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', '[15*]C1CCCCC1', '[8*]C(F)(F)F', '[4*]C[8*]', '[5*]N1CC([15*])C1', '[6*]C(=O)O'] | [['[3*]O/N=C(\\C)c1ccc([16*])c(C)c1', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N1CC([15*])C1', ['4', '5']], ['[6*]C(=O)O', '[5*]N1CC([15*])C1', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[4*]C[8*]', '[3*]O/N=C(\\C)c1ccc([1... |
CC(C)(C(=O)NCCOCCOCCOCCNS(=O)(=O)c1ccc(O[C@H]2c3ccccc3C[C@@H]2N2CCCCC2)cc1)C(=O)NCCOCCOCCOCCNS(=O)(=O)c1ccc(O[C@H]2c3ccccc3C[C@@H]2N2CCCCC2)cc1 | {
"ESOL (logS)": -35.92612020000001,
"LogP": 5.363000000000015,
"Molecular Weight": 1191.5209999999997,
"QED": 0.03317327337399219
} | C61H86N6O14S2 | ['[1*]C(=O)C(C)(C)C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[3*]O[C@H]1c2ccccc2C[C@@H]1[15*]', '[5*]N1CCCCC1', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3... | [['[1*]C(=O)C(C)(C)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(C)(C)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['... |
COC(=O)/C=C1/OC(c2ccc(Br)cc2)=C(Br)C1=O | {
"ESOL (logS)": -5.458012200000001,
"LogP": 3.168800000000001,
"Molecular Weight": 388.0110000000001,
"QED": 0.5773160381166531
} | C13H8Br2O4 | ['[3*]OC', '[1*]C(=O)C=[7*]', '[7*]=C1OC(c2ccc(Br)cc2)=C(Br)C1=O'] | [['[1*]C(=O)C=[7*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C=[7*]', '[7*]=C1OC(c2ccc(Br)cc2)=C(Br)C1=O', ['7', '7']]] |
Cc1ncc(CNC(=O)Nc2nc(C3CC3)cs2)s1 | {
"ESOL (logS)": -6.1207966,
"LogP": 3.107120000000001,
"Molecular Weight": 294.405,
"QED": 0.9101866106308298
} | C12H14N4OS2 | ['[14*]c1cnc(C)s1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[4*]C[8*]', '[14*]c1cnc(C)s1', ['8', '14']], ['[14*]c1csc([14*])n1', '[15*]C1CC1', ['14', '15']]] |
COCc1c(CO)oc2cc(C)c(Cl)c(C)c12 | {
"ESOL (logS)": -5.480516800000002,
"LogP": 3.3417400000000024,
"Molecular Weight": 254.71299999999997,
"QED": 0.9135267661097547
} | C13H15ClO3 | ['[3*]OC', '[4*]C[8*]', '[14*]c1oc2cc(C)c(Cl)c(C)c2c1[16*]', '[8*]CO'] | [['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[8*]CO', '[14*]c1oc2cc(C)c(Cl)c(C)c2c1[16*]', ['8', '14']], ['[4*]C[8*]', '[14*]c1oc2cc(C)c(Cl)c(C)c2c1[16*]', ['8', '16']]] |
c1cnc(N2CCCC23CCN(c2cccnc2)CC3)nc1 | {
"ESOL (logS)": -4.403348000000001,
"LogP": 2.511000000000001,
"Molecular Weight": 295.39000000000004,
"QED": 0.8515979799166472
} | C17H21N5 | ['[14*]c1ncccn1', '[5*]N1CCC2(CCCN2[5*])CC1', '[16*]c1cccnc1'] | [['[5*]N1CCC2(CCCN2[5*])CC1', '[14*]c1ncccn1', ['5', '14']], ['[5*]N1CCC2(CCCN2[5*])CC1', '[16*]c1cccnc1', ['5', '16']]] |
CN(CCOc1cccc(F)c1)c1ncnc2c1cnn2C | {
"ESOL (logS)": -6.283303,
"LogP": 2.0176,
"Molecular Weight": 301.325,
"QED": 0.7214008756547512
} | C15H16FN5O | ['[5*]N([5*])C', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1cccc(F)c1', '[14*]c1ncnc2c1cnn2C'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(F)c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[14*]c1ncnc2c1cnn2C', ['5', '14']]] |
COC(=O)c1ccc(CN(C)C(=O)Cc2ccccc2C)cc1 | {
"ESOL (logS)": -7.151675800000001,
"LogP": 2.9827200000000014,
"Molecular Weight": 311.38100000000003,
"QED": 0.7975791535359895
} | C19H21NO3 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C(=O)C[8*]', '[16*]c1ccccc1C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1C', ['8', '16']]] |
CC(CC(=O)NC1CC1)CC1=NS(=O)(=O)c2ccccc2N1 | {
"ESOL (logS)": -6.3300384,
"LogP": 1.8941999999999997,
"Molecular Weight": 321.402,
"QED": 0.8667514061800383
} | C15H19N3O3S | ['[1*]C(=O)CC(C)CC1=NS(=O)(=O)c2ccccc2N1', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(=O)CC(C)CC1=NS(=O)(=O)c2ccccc2N1', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']]] |
c1csc(-c2noc(-c3cc(C4CC4)[nH]n3)n2)c1 | {
"ESOL (logS)": -5.1968252,
"LogP": 3.0656000000000008,
"Molecular Weight": 258.306,
"QED": 0.7835578526286343
} | C12H10N4OS | ['[14*]c1cccs1', '[14*]c1noc([14*])n1', '[14*]c1cc([14*])[nH]n1', '[15*]C1CC1'] | [['[14*]c1cccs1', '[14*]c1noc([14*])n1', ['14', '14']], ['[14*]c1noc([14*])n1', '[14*]c1cc([14*])[nH]n1', ['14', '14']], ['[14*]c1cc([14*])[nH]n1', '[15*]C1CC1', ['14', '15']]] |
O=C(NC1CCSc2ccccc21)c1ccncc1 | {
"ESOL (logS)": -4.652768400000001,
"LogP": 3.0485000000000015,
"Molecular Weight": 270.357,
"QED": 0.9116512496007387
} | C15H14N2OS | ['[1*]C([6*])=O', '[5*]NC1CCSc2ccccc21', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]NC1CCSc2ccccc21', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccncc1', ['6', '16']]] |
OC(c1ccc(C(F)(F)F)cc1)(c1cccnc1)c1ccccc1F | {
"ESOL (logS)": -6.865259200000002,
"LogP": 4.5237000000000025,
"Molecular Weight": 347.31100000000004,
"QED": 0.7066876923432842
} | C19H13F4NO | ['[8*]C([8*])([8*])O', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F', '[16*]c1cccnc1', '[16*]c1ccccc1F'] | [['[8*]C([8*])([8*])O', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C([8*])([8*])O', '[16*]c1cccnc1', ['8', '16']], ['[8*]C([8*])([8*])O', '[16*]c1ccccc1F', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CN(C)CCC/N=C1\c2ccccc2COc2ccccc21 | {
"ESOL (logS)": -6.549170600000002,
"LogP": 3.3681000000000028,
"Molecular Weight": 294.398,
"QED": 0.8077113529710188
} | C19H22N2O | ['[5*]N(C)C', '[4*]CCC/N=C1\\c2ccccc2COc2ccccc21'] | [['[4*]CCC/N=C1\\c2ccccc2COc2ccccc21', '[5*]N(C)C', ['4', '5']]] |
Cc1nc(CNC(=O)NCC(=O)NC(C)C)cs1 | {
"ESOL (logS)": -5.2426712,
"LogP": 0.7753199999999996,
"Molecular Weight": 270.358,
"QED": 0.7389336044139369
} | C11H18N4O2S | ['[14*]c1csc(C)n1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[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(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1csc(C)n1', ['8', '14']]] |
Cc1cnc(NC(=O)c2csc(-n3cccc3)n2)s1 | {
"ESOL (logS)": -5.257455200000001,
"LogP": 2.9510200000000006,
"Molecular Weight": 290.37300000000005,
"QED": 0.8064655369844127
} | C12H10N4OS2 | ['[14*]c1ncc(C)s1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1csc([14*])n1', '[9*]n1cccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncc(C)s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[9*]n1cccc1', '[14*]c1csc([14*])n1', ['9', '14']]] |
CCS(=O)(=O)N1CC(Oc2cncc(N3C(=O)c4ccc(Cl)cc4C3(C)C)c2)C1 | {
"ESOL (logS)": -7.830000600000003,
"LogP": 3.0432000000000015,
"Molecular Weight": 435.9330000000002,
"QED": 0.7206897913829345
} | C20H22ClN3O4S | ['[12*]S(=O)(=O)CC', '[5*]N1CC([15*])C1', '[3*]O[3*]', '[16*]c1cncc([16*])c1', '[10*]N1C(=O)c2ccc(Cl)cc2C1(C)C'] | [['[3*]O[3*]', '[5*]N1CC([15*])C1', ['3', '15']], ['[3*]O[3*]', '[16*]c1cncc([16*])c1', ['3', '16']], ['[5*]N1CC([15*])C1', '[12*]S(=O)(=O)CC', ['5', '12']], ['[10*]N1C(=O)c2ccc(Cl)cc2C1(C)C', '[16*]c1cncc([16*])c1', ['10', '16']]] |
CC(=O)NCCCC(=O)N(C)Cc1nccs1 | {
"ESOL (logS)": -6.174340599999999,
"LogP": 1.0177999999999994,
"Molecular Weight": 255.34300000000002,
"QED": 0.7718893975595952
} | C11H17N3O2S | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)CCC[4*]', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1nccs1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC[4*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[14*]c1nccs1', ['8', '14']]] |
CCN[C@@]1(C#N)CC[C@@H](N2CCC(C(F)(F)F)CC2)C1 | {
"ESOL (logS)": -5.2815394000000015,
"LogP": 2.685080000000001,
"Molecular Weight": 289.345,
"QED": 0.8679633263818796
} | C14H22F3N3 | ['[4*]CC', '[5*]N[5*]', '[15*][C@@H]1CC[C@@]([15*])(C#N)C1', '[5*]N1CCC([15*])CC1', '[8*]C(F)(F)F'] | [['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[15*][C@@H]1CC[C@@]([15*])(C#N)C1', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[15*][C@@H]1CC[C@@]([15*])(C#N)C1', ['5', '15']], ['[8*]C(F)(F)F', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1SCC(=O)NCCCN1CCOCC1 | {
"ESOL (logS)": -13.356695000000004,
"LogP": 4.303300000000003,
"Molecular Weight": 557.6800000000002,
"QED": 0.2592834136328271
} | C29H31N7O3S | ['[16*]c1c(C)cc(C#N)cc1C', '[3*]O[3*]', '[14*]c1ncc([16*])c([14*])n1', '[5*]N[5*]', '[16*]c1ccc(C#N)cc1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1ncc([16*])c([14*])n1', ['3', '14']], ['[3*]O[3*]', '[16*]c1c(C)cc(C#N)cc1C', ['3', '16']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1ncc(... |
O=C1CN(c2ncnc3sc4c(c23)CCCC4)CCN1 | {
"ESOL (logS)": -2.9209002,
"LogP": 1.5063,
"Molecular Weight": 288.376,
"QED": 0.8638776636796932
} | C14H16N4OS | ['[5*]N1CCNC(=O)C1', '[14*]c1ncnc2sc3c(c12)CCCC3'] | [['[5*]N1CCNC(=O)C1', '[14*]c1ncnc2sc3c(c12)CCCC3', ['5', '14']]] |
Cc1cc(Cl)cc(NC(=O)c2nnc3ncnn3c2C)c1 | {
"ESOL (logS)": -4.021254200000001,
"LogP": 2.04184,
"Molecular Weight": 302.7250000000001,
"QED": 0.7827355145406563
} | C13H11ClN6O | ['[16*]c1cc(C)cc(Cl)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nnc2ncnn2c1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(C)cc(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nnc2ncnn2c1C', ['6', '14']]] |
CSc1cccc(NC(=O)c2cc(-c3cccnc3)[nH]n2)c1 | {
"ESOL (logS)": -6.499285400000001,
"LogP": 3.4459000000000017,
"Molecular Weight": 310.38199999999995,
"QED": 0.7241367419692352
} | C16H14N4OS | ['[11*]SC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[11*]SC', '[16*]c1cccc([16*])c1', ['11', '16']], ['[14*]c1cc([14*])[nH]n1', '[16*]c1cccnc1', ['14', '16']]] |
C[C@H]1[NH2+]CC[C@H]1C(=O)Nc1ccc(S(N)(=O)=O)cc1 | {
"ESOL (logS)": -2.9509472000000008,
"LogP": -0.7556999999999985,
"Molecular Weight": 284.361,
"QED": 0.6792530243099902
} | C12H18N3O3S+ | ['[15*][C@@H]1CC[NH2+][C@@H]1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(S(N)(=O)=O)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['5', '16']], ['[1*]C([6*])=O', '[15*][C@@H]1CC[NH2+][C@@H]1C', ['6', '15']]] |
CC(C)N1CCN(C(=O)N2CCC(C(=O)OC(C)(C)C)CC2)CC1 | {
"ESOL (logS)": -4.538019,
"LogP": 2.1860999999999997,
"Molecular Weight": 339.4800000000002,
"QED": 0.7238170002328118
} | C18H33N3O3 | ['[4*]C(C)C', '[5*]N1CCN([5*])CC1', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]C(C)C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
COCCN1CC2CCCOC2C(Nc2ccccn2)C1 | {
"ESOL (logS)": -5.970808,
"LogP": 1.6192999999999995,
"Molecular Weight": 291.39500000000004,
"QED": 0.8930422495880626
} | C16H25N3O2 | ['[3*]OC', '[4*]CC[4*]', '[5*]N1CC([15*])C2OCCCC2C1', '[5*]N[5*]', '[14*]c1ccccn1'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N1CC([15*])C2OCCCC2C1', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccccn1', ['5', '14']], ['[5*]N[5*]', '[5*]N1CC([15*])C2OCCCC2C1', ['5', '15']]] |
CNS(=O)(=O)c1cc2c(cc1Cc1ccccc1)OCO2 | {
"ESOL (logS)": -5.569147,
"LogP": 1.9142,
"Molecular Weight": 305.3550000000001,
"QED": 0.9369877175641856
} | C15H15NO4S | ['[5*]NC', '[12*]S(=O)(=O)c1cc2c(cc1[16*])OCO2', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[5*]NC', '[12*]S(=O)(=O)c1cc2c(cc1[16*])OCO2', ['5', '12']], ['[8*]C[8*]', '[12*]S(=O)(=O)c1cc2c(cc1[16*])OCO2', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc(NS(=O)(=O)c2ccc(C)s2)cc1OC(F)F | {
"ESOL (logS)": -8.234567600000002,
"LogP": 3.4673200000000017,
"Molecular Weight": 349.38,
"QED": 0.8672663121679303
} | C13H13F2NO4S2 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)s1', '[3*]OC(F)F'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC(F)F', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)s1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']]] |
COc1ccccc1C1(CNC(=O)c2cnc3ccccc3n2)CC1 | {
"ESOL (logS)": -7.230024200000002,
"LogP": 3.1000000000000014,
"Molecular Weight": 333.3910000000001,
"QED": 0.779128697649967
} | C20H19N3O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[15*]C1([15*])CC1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnc2ccccc2n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cnc2ccccc2n1', ['6', '14']], ['[4*]C[8*]', '[15*]C1([15*])CC1', ['8', '15']], ['[15*]C1([15*])CC1', '[16*]c1ccccc1[16*]', ['15', '16']]] |
CCc1cccc(NC(=O)Cn2cc(Cl)cn2)c1 | {
"ESOL (logS)": -5.8958016,
"LogP": 2.7376000000000005,
"Molecular Weight": 263.72799999999995,
"QED": 0.922001234575679
} | C13H14ClN3O | ['[8*]CC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1cc(Cl)cn1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cc(Cl)cn1', ['8', '9']], ['[8*]CC', '[16*]c1cccc([16*])c1', ['8', '16']]] |
NC(=O)CSc1ccccc1NC(=O)c1cscn1 | {
"ESOL (logS)": -6.139776599999999,
"LogP": 1.9728,
"Molecular Weight": 293.373,
"QED": 0.8253759425408228
} | C12H11N3O2S2 | ['[4*]CC(N)=O', '[11*]S[11*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cscn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(N)=O', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cscn1', ['6', '14']], ['[11*]S[11*]', '[16*]c1ccccc1[16*]', ['11', '16']]] |
Cc1ccc(-n2nc(C3CCCNC3)cc2NC(=O)c2cnn3cccnc23)cc1 | {
"ESOL (logS)": -6.549052400000001,
"LogP": 2.9427200000000013,
"Molecular Weight": 401.4740000000001,
"QED": 0.5488469610961685
} | C22H23N7O | ['[16*]c1ccc(C)cc1', '[9*]n1nc([14*])cc1[14*]', '[15*]C1CCCNC1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cnn2cccnc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nc([14*])cc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cnn2cccnc12', ['6', '16']], ['[9*]n1nc([14*])cc1[14*]', '[16*]c1ccc(C)cc1', ['9', '16']], ['[9*]n1nc([14*])cc1[14*]', '[15*]C1CCCNC1', ['14', '15']]] |
Cc1ccccc1CC(C)NC(=O)Nc1cnn(CC(N)=O)c1 | {
"ESOL (logS)": -6.673935,
"LogP": 1.42952,
"Molecular Weight": 315.3770000000001,
"QED": 0.7511140650751224
} | C16H21N5O2 | ['[16*]c1ccccc1C', '[4*]C(C)C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[9*]n1cc([16*])cn1', '[8*]CC(N)=O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[8*]CC(N)=O', '[9*]n1cc([16*])cn1', ['8', '9']], ['[4*]C(C)C[8*]', '[16*]c1ccccc1C', ['8', '16']]] |
COc1ccc(CCNC(=O)c2cc(=O)c(OC)cn2C)cc1 | {
"ESOL (logS)": -6.711663399999999,
"LogP": 1.3749999999999998,
"Molecular Weight": 316.357,
"QED": 0.8738467847762121
} | C17H20N2O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc(=O)c([16*])cn1C', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[14*]c1cc(=O)c([16*])cn1C', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc(=O)c([16*])cn1C', ['6', '14']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=C(c1cccc(Cl)c1)n1nc(-c2ccco2)nc1NCc1cccs1 | {
"ESOL (logS)": -8.266825600000002,
"LogP": 4.553600000000001,
"Molecular Weight": 384.8480000000001,
"QED": 0.5459262817364403
} | C18H13ClN4O2S | ['[6*]C(=O)n1nc([14*])nc1[14*]', '[16*]c1cccc(Cl)c1', '[14*]c1ccco1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cccs1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[6*]C(=O)n1nc([14*])nc1[14*]', ['5', '14']], ['[6*]C(=O)n1nc([14*])nc1[14*]', '[16*]c1cccc(Cl)c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']], ['[6*]C(=O)n1nc([14*])nc1[14*]', '[14*]c1ccco1', ['14', '14']]] |
CN1CCN(Cc2ccc(C(=O)NN(c3nc(C#N)ncc3Br)C3CCCC3)cc2)CC1 | {
"ESOL (logS)": -8.702133200000002,
"LogP": 2.952180000000002,
"Molecular Weight": 498.42900000000026,
"QED": 0.613126361428149
} | C23H28BrN7O | ['[5*]N1CCN(C)CC1', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[6*]C(=O)NN(c1nc(C#N)ncc1Br)C1CCCC1'] | [['[4*]C[8*]', '[5*]N1CCN(C)CC1', ['4', '5']], ['[6*]C(=O)NN(c1nc(C#N)ncc1Br)C1CCCC1', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](O)C(C)=C[C@@H]2[C@H]3[C@@H](C(C)C)[C@@H](OC(=O)CCC)[C@H](OC(=O)CCC)[C@@]3(C)[C@@H](OC(=O)CCC)C[C@]21C | {
"ESOL (logS)": -17.497129400000006,
"LogP": 6.021000000000006,
"Molecular Weight": 692.8870000000001,
"QED": 0.12924396769528715
} | C38H60O11 | ['[1*]C(=O)CCC', '[3*]O[3*]', '[15*][C@@H]1[C@@H]([15*])[C@]2(C)C[C@H]([15*])[C@@]3(C)[C@H]([C@@H]([15*])[C@@H]([15*])[C@@H]3[15*])[C@H]2C=C(C)[C@@H]1O', '[3*]O[3*]', '[1*]C(C)=O', '[8*]C(C)C', '[3*]O[3*]', '[1*]C(=O)CCC', '[3*]O[3*]', '[1*]C(=O)CCC', '[3*]O[3*]', '[1*]C(=O)CCC'] | [['[1*]C(=O)CCC', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CCC', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CCC', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CCC', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@@H]1[C@@H]([15*])[C@]2(C)C[C@H]([15*])[C@@]3(C)[C@H]([C@@H]([15*])[C@@H]([15*])[C@@... |
CN(C(=O)c1ccccc1)c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12 | {
"ESOL (logS)": -6.851025000000002,
"LogP": 4.449500000000001,
"Molecular Weight": 363.2000000000001,
"QED": 0.722148315015273
} | C17H12Cl2N2O3 | ['[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccccc1', '[14*]c1[nH]c2cc(Cl)cc(Cl)c2c1[16*]', '[6*]C(=O)O'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[14*]c1[nH]c2cc(Cl)cc(Cl)c2c1[16*]', ['5', '16']], ['[6*]C(=O)O', '[14*]c1[nH]c2cc(Cl)cc(Cl)c2c1[16*]', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
CCc1nnc(NC(=O)c2[nH]c(C)c(C(=O)OC(C)C)c2C)s1 | {
"ESOL (logS)": -6.901437600000001,
"LogP": 2.862940000000001,
"Molecular Weight": 336.4170000000001,
"QED": 0.8183704053822219
} | C15H20N4O3S | ['[8*]CC', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1[nH]c(C)c([16*])c1C', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1[nH]c(C)c([16*])c1C', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1[nH]c(C)c([16*])c1C', ['6', '16']], ['[8*]CC', '[14*... |
Oc1nc2ccc(Cl)cc2n1Cc1c(Cl)cccc1Cl | {
"ESOL (logS)": -6.079859600000001,
"LogP": 4.750400000000002,
"Molecular Weight": 327.59799999999996,
"QED": 0.7372911921629803
} | C14H9Cl3N2O | ['[9*]n1c(O)nc2ccc(Cl)cc21', '[8*]C[8*]', '[16*]c1c(Cl)cccc1Cl'] | [['[8*]C[8*]', '[9*]n1c(O)nc2ccc(Cl)cc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1c(Cl)cccc1Cl', ['8', '16']]] |
CCN1CCN(CC)[C@H]2c3c(C)c4ccccc4n3CC[C@@H]21.Cl.Cl | {
"ESOL (logS)": -6.104677200000005,
"LogP": 4.2641200000000055,
"Molecular Weight": 370.3680000000001,
"QED": 0.7825128424166754
} | C19H29Cl2N3 | ['[4*]CC', '[5*]N1CCN([5*])[C@H]2c3c(C)c4ccccc4n3CC[C@@H]21', '[4*]CC', 'Cl', 'Cl'] | [['[4*]CC', '[5*]N1CCN([5*])[C@H]2c3c(C)c4ccccc4n3CC[C@@H]21', ['4', '5']], ['[4*]CC', '[5*]N1CCN([5*])[C@H]2c3c(C)c4ccccc4n3CC[C@@H]21', ['4', '5']]] |
CC(=O)N1CCCC(C(=O)NCCc2ccc(F)c(Br)c2)C1 | {
"ESOL (logS)": -6.482152,
"LogP": 2.5054,
"Molecular Weight": 371.25000000000006,
"QED": 0.8844267439509497
} | C16H20BrFN2O2 | ['[1*]C(C)=O', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc(F)c(Br)c1'] | [['[1*]C(C)=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[4*]CC[8*]', '[16*]c1ccc(F)c(Br)c1', ['8', '16']]] |
CC1(C)Oc2nc3ccccc3n2/C1=C\C#N | {
"ESOL (logS)": -2.5927776000000007,
"LogP": 2.5717800000000004,
"Molecular Weight": 225.251,
"QED": 0.647308156810791
} | C13H11N3O | ['[7*]=C1n2c(nc3ccccc32)OC1(C)C', '[7*]=CC#N'] | [['[7*]=C1n2c(nc3ccccc32)OC1(C)C', '[7*]=CC#N', ['7', '7']]] |
CN(CC(C)(C)C[NH3+])C(=O)Cc1ccc(F)c(F)c1 | {
"ESOL (logS)": -5.8675462000000005,
"LogP": 1.2338,
"Molecular Weight": 271.33099999999996,
"QED": 0.8601492575290351
} | C14H21F2N2O+ | ['[5*]N([5*])C', '[4*]CC(C)(C)C[NH3+]', '[1*]C(=O)C[8*]', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]CC(C)(C)C[NH3+]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(F)c(F)c1', ['8', '16']]] |
O=C(CSc1nccc(=O)[nH]1)Nc1ccc(Cl)cc1Cl | {
"ESOL (logS)": -6.2199402,
"LogP": 2.8075,
"Molecular Weight": 330.196,
"QED": 0.6676861499516574
} | C12H9Cl2N3O2S | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nccc(=O)[nH]1', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1Cl'] | [['[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(Cl)cc1Cl', ['5', '16']], ['[11*]S[11*]', '[14*]c1nccc(=O)[nH]1', ['11', '14']]] |
Cc1scnc1-c1ccccc1 | {
"ESOL (logS)": -3.4992548,
"LogP": 3.118520000000001,
"Molecular Weight": 175.256,
"QED": 0.648579293490289
} | C10H9NS | ['[14*]c1ncsc1C', '[16*]c1ccccc1'] | [['[14*]c1ncsc1C', '[16*]c1ccccc1', ['14', '16']]] |
CC1(COc2ccc(OC(F)(F)F)cc2)Cn2cc([N+](=O)[O-])nc2O1 | {
"ESOL (logS)": -7.145012000000001,
"LogP": 2.920000000000001,
"Molecular Weight": 359.26000000000005,
"QED": 0.6024232349670253
} | C14H12F3N3O5 | ['[13*]C1(C)Cn2cc([N+](=O)[O-])nc2O1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[3*]OC(F)(F)F'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC(F)(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[13*]C1(C)Cn2cc([N+](=O)[O-])nc2O1', ['8', '13']]] |
O=S1(=O)CCCCN1c1ccc2c(c1)NCC2 | {
"ESOL (logS)": -2.8787998000000004,
"LogP": 1.5846,
"Molecular Weight": 252.339,
"QED": 0.8253562035005318
} | C12H16N2O2S | ['[5*]N1CCCCS1(=O)=O', '[16*]c1ccc2c(c1)NCC2'] | [['[5*]N1CCCCS1(=O)=O', '[16*]c1ccc2c(c1)NCC2', ['5', '16']]] |
Cc1noc(-c2nnc3c4c(c(OCc5ccc(C)c(C)n5)nn23)C2CCC4CC2)n1 | {
"ESOL (logS)": -7.206199400000003,
"LogP": 3.8283600000000026,
"Molecular Weight": 417.47300000000024,
"QED": 0.49338617011350344
} | C22H23N7O2 | ['[14*]c1nc(C)no1', '[14*]c1nn2c([14*])nnc2c2c1C1CCC2CC1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1ccc(C)c(C)n1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1nn2c([14*])nnc2c2c1C1CCC2CC1', ['3', '14']], ['[4*]C[8*]', '[14*]c1ccc(C)c(C)n1', ['8', '14']], ['[14*]c1nc(C)no1', '[14*]c1nn2c([14*])nnc2c2c1C1CCC2CC1', ['14', '14']]] |
Cc1oc(-c2ccccc2)nc1COc1ccc(Cc2ccc(OC(C)C(=O)O)cc2)cc1 | {
"ESOL (logS)": -12.426877400000004,
"LogP": 5.671720000000005,
"Molecular Weight": 443.49900000000014,
"QED": 0.3588258059745408
} | C27H25NO5 | ['[14*]c1nc([14*])c(C)o1', '[16*]c1ccccc1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C(C)C(=O)O'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)C(=O)O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[14*]c1nc([14*])c(C)o1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1cc... |
Cc1ncsc1C1NCCc2ccc(F)c(C)c21 | {
"ESOL (logS)": -3.9170968000000013,
"LogP": 3.134140000000002,
"Molecular Weight": 262.35299999999995,
"QED": 0.8537576212387833
} | C14H15FN2S | ['Cc1ncsc1C1NCCc2ccc(F)c(C)c21'] | [] |
COCCn1c(=O)[nH]c2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1=O | {
"ESOL (logS)": -6.627728600000001,
"LogP": 1.4376999999999998,
"Molecular Weight": 426.44800000000015,
"QED": 0.6671937163433359
} | C22H23FN4O4 | ['[3*]OC', '[4*]CC[8*]', '[9*]n1c(=O)[nH]c2cc([16*])ccc2c1=O', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc(F)cc1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1c(=O)[nH]c2cc([16*])ccc2c1=O', ['6', '16']], ['[4*]CC[8*]', '[9*]n1c(=O)[nH]c2cc([16*])ccc2c1=O', ['8', '9']]] |
COc1ccc(C(=C/C=C/C(=O)Nc2ccc(Cc3cccnc3)cc2)c2ccc(OC)cc2)cc1 | {
"ESOL (logS)": -13.103977200000005,
"LogP": 6.316200000000006,
"Molecular Weight": 476.57600000000014,
"QED": 0.22695875859579592
} | C31H28N2O3 | ['[3*]OC', '[7*]=C(c1ccc([16*])cc1)c1ccc([16*])cc1', '[7*]=CC=[7*]', '[1*]C(=O)C=[7*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[16*]c1cccnc1', '[3*]OC'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[7*]=C(c1ccc([16*])cc1)c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[7*]=C(c1ccc([16*])cc1)c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[7*]=C(c1ccc([16*])cc1)c1ccc([16*])cc1', '[7*]=CC=[7*]', ['7', '7']], ['[7*]=CC=[7*]'... |
CCC(=O)O[C@@H]1C=C2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H](OC(=O)CC)CC[C@@H]34)C2CC1 | {
"ESOL (logS)": -8.222698600000005,
"LogP": 5.202700000000005,
"Molecular Weight": 388.54800000000023,
"QED": 0.4903722204078391
} | C24H36O4 | ['[1*]C(=O)CC', '[3*]O[3*]', '[15*][C@@H]1C=C2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H]([15*])CC[C@@H]34)C2CC1', '[3*]O[3*]', '[1*]C(=O)CC'] | [['[1*]C(=O)CC', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CC', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@@H]1C=C2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H]([15*])CC[C@@H]34)C2CC1', ['3', '15']], ['[3*]O[3*]', '[15*][C@@H]1C=C2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H]([15*])CC[C@@H]34)C2CC1', ['3', '15']]] |
COc1cc(CN(C(=O)c2cncc(F)c2)C2CC2)ccc1O | {
"ESOL (logS)": -6.897269400000002,
"LogP": 2.7397000000000014,
"Molecular Weight": 316.33200000000005,
"QED": 0.9211055443657796
} | C17H17FN2O3 | ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[16*]c1cncc(F)c1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cncc(F)c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(O)c([16*])c1', ['8', '16']]] |
Clc1cccc(-c2nc3ccccn3c2Nc2ccc3c(c2)OCCO3)c1 | {
"ESOL (logS)": -7.263337200000003,
"LogP": 5.169500000000004,
"Molecular Weight": 377.8310000000002,
"QED": 0.5347628711980978
} | C21H16ClN3O2 | ['[16*]c1cccc(Cl)c1', '[14*]c1nc2ccccn2c1[14*]', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCCO2'] | [['[5*]N[5*]', '[14*]c1nc2ccccn2c1[14*]', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCCO2', ['5', '16']], ['[14*]c1nc2ccccn2c1[14*]', '[16*]c1cccc(Cl)c1', ['14', '16']]] |
O=C1CCC(n2nnc3ccccc32)N1CCSc1ccccc1 | {
"ESOL (logS)": -7.415401200000002,
"LogP": 3.3446000000000025,
"Molecular Weight": 338.43600000000004,
"QED": 0.6696094229229512
} | C18H18N4OS | ['[10*]N1C(=O)CCC1[13*]', '[9*]n1nnc2ccccc21', '[4*]CC[8*]', '[11*]S[11*]', '[16*]c1ccccc1'] | [['[4*]CC[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]CC[8*]', '[10*]N1C(=O)CCC1[13*]', ['8', '10']], ['[9*]n1nnc2ccccc21', '[10*]N1C(=O)CCC1[13*]', ['9', '13']], ['[11*]S[11*]', '[16*]c1ccccc1', ['11', '16']]] |
COc1ccc(CNC(=O)C2CCN(c3ccc(C)cc3)C2=O)cn1 | {
"ESOL (logS)": -6.6170386,
"LogP": 2.0679199999999995,
"Molecular Weight": 339.39500000000004,
"QED": 0.8467001320035851
} | C19H21N3O3 | ['[3*]OC', '[14*]c1ccc([16*])cn1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[10*]N1CCC([15*])C1=O', '[16*]c1ccc(C)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1CCC([15*])C1=O', ['6', '15']], ['[4*]C[8*]', '[14*]c1ccc([16*])cn1', ['8', '16']], ['[10*]N1CCC([15*])C1=O', '[16*]c1ccc(C)cc1', ['10', '16']]] |
C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(CCC(=O)O)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(CC(C)O)nn3)CC2)n1.Cl | {
"ESOL (logS)": -26.001988199999996,
"LogP": -0.4503999999999943,
"Molecular Weight": 961.5709999999991,
"QED": 0.041757078236057725
} | C42H69ClN16O8 | ['[4*]CC#C', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', '[5*]N1CCN([5*])CC1', '[1*]C(=O)[C@@H]([8*])CCCCN', '[9*]n1cc([14*])nn1', '[8*]CCC(=O)O', '[5*]N1CCN([5*])CC1', '[1*]C(=O)[C@@H]([8*])CCCCN', '[9*]n1cc([14*])nn1', '[8*]CC(C)O', 'Cl'... | [['[1*]C(=O)[C@@H]([8*])CCCCN', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)[C@@H]([8*])CCCCN', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC#C', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]... |
O=C(CCC1CC1)N1CCc2c(nc(-c3ccncc3)[nH]c2=O)C1 | {
"ESOL (logS)": -5.6824648,
"LogP": 1.9067999999999998,
"Molecular Weight": 324.38400000000007,
"QED": 0.9315228485802023
} | C18H20N4O2 | ['[1*]C(=O)CC[8*]', '[15*]C1CC1', '[5*]N1CCc2c(nc([14*])[nH]c2=O)C1', '[16*]c1ccncc1'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCc2c(nc([14*])[nH]c2=O)C1', ['1', '5']], ['[1*]C(=O)CC[8*]', '[15*]C1CC1', ['8', '15']], ['[5*]N1CCc2c(nc([14*])[nH]c2=O)C1', '[16*]c1ccncc1', ['14', '16']]] |
CCn1cc(CN2CCCC(C(=O)Nc3cccc(-c4cc5ccccc5[nH]4)c3)C2)c(C)n1 | {
"ESOL (logS)": -9.904354400000003,
"LogP": 5.210420000000004,
"Molecular Weight": 441.57900000000024,
"QED": 0.4316262036787887
} | C27H31N5O | ['[8*]CC', '[9*]n1cc([16*])c(C)n1', '[4*]C[8*]', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[14*]c1cc2ccccc2[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCCC([15*])C1', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[8*]CC', '[9*]n1cc([16*])c(C)n1', ['8', '9']], ['[4*]C[8*]', '[9*]n1cc([16*])c(C)n1', ['8', '16']], ['[14*]c1cc2cccc... |
O=P(O)(O)C(NCCc1cccc(I)c1)P(=O)(O)O | {
"ESOL (logS)": -7.031845799999999,
"LogP": 1.0623,
"Molecular Weight": 421.064,
"QED": 0.34361619548092787
} | C9H14INO6P2 | ['[5*]NC(P(=O)(O)O)P(=O)(O)O', '[4*]CC[8*]', '[16*]c1cccc(I)c1'] | [['[4*]CC[8*]', '[5*]NC(P(=O)(O)O)P(=O)(O)O', ['4', '5']], ['[4*]CC[8*]', '[16*]c1cccc(I)c1', ['8', '16']]] |
CN(C)CCOc1ccc2[nH]c(C(=O)N3CC(CCl)c4c3cc([N+](=O)[O-])c3ccc(S(N)(=O)=O)cc43)cc2c1 | {
"ESOL (logS)": -11.106603600000003,
"LogP": 3.799900000000002,
"Molecular Weight": 572.0430000000002,
"QED": 0.18524985094307478
} | C26H26ClN5O6S | ['[5*]N(C)C', '[4*]CC[4*]', '[3*]O[3*]', '[14*]c1cc2cc([16*])ccc2[nH]1', '[1*]C([6*])=O', '[5*]N1CC(CCl)c2c1cc([N+](=O)[O-])c1ccc(S(N)(=O)=O)cc21'] | [['[1*]C([6*])=O', '[5*]N1CC(CCl)c2c1cc([N+](=O)[O-])c1ccc(S(N)(=O)=O)cc21', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc2cc([16*])ccc2[nH]1', ['3', '16']], ['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2cc([16*])ccc2[nH]1', ['6', '14']]] |
O=C(Cc1nnc2cc(-c3nc(C4CC4)no3)ccn12)N1CCCC1 | {
"ESOL (logS)": -5.583508200000001,
"LogP": 1.8216,
"Molecular Weight": 338.37100000000015,
"QED": 0.7207327316026285
} | C17H18N6O2 | ['[1*]C(=O)C[8*]', '[14*]c1nnc2cc([16*])ccn12', '[14*]c1noc([14*])n1', '[15*]C1CC1', '[5*]N1CCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[14*]c1nnc2cc([16*])ccn12', ['8', '14']], ['[14*]c1noc([14*])n1', '[15*]C1CC1', ['14', '15']], ['[14*]c1noc([14*])n1', '[14*]c1nnc2cc([16*])ccn12', ['14', '16']]] |
COc1ccccc1N1CCN(CCCC[C@@H]2CCCN2C(=O)CC2CC3CCC2C3)CC1 | {
"ESOL (logS)": -12.075784200000005,
"LogP": 4.804800000000005,
"Molecular Weight": 453.67100000000033,
"QED": 0.5031526041136656
} | C28H43N3O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N1CCN([5*])CC1', '[4*]CCCC[8*]', '[5*]N1CCC[C@H]1[13*]', '[1*]C(=O)C[8*]', '[15*]C1CC2CCC1C2'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CCCC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]CCCC[8*]', '[5*]N1CCC[C@H]1[13*]', ['8', '13']], ['[1*]C(=O)C[8*]', '[15*]C1CC2CCC1C2', ['8', '15']... |
CNC(=O)c1c(C)nc(N)nc1-c1ccccc1C | {
"ESOL (logS)": -3.5855269999999995,
"LogP": 1.70224,
"Molecular Weight": 256.30899999999997,
"QED": 0.8565878220614842
} | C14H16N4O | ['[5*]NC', '[1*]C([6*])=O', '[14*]c1nc(N)nc(C)c1[16*]', '[16*]c1ccccc1C'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1nc(N)nc(C)c1[16*]', ['6', '16']], ['[14*]c1nc(N)nc(C)c1[16*]', '[16*]c1ccccc1C', ['14', '16']]] |
CCn1cc(C(=O)NCc2cccc(NC(=O)C3CCC3)c2)cn1 | {
"ESOL (logS)": -7.527788000000001,
"LogP": 2.571600000000001,
"Molecular Weight": 326.40000000000015,
"QED": 0.8564222495183998
} | C18H22N4O2 | ['[8*]CC', '[9*]n1cc([16*])cn1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CCC1', ['6', '15']], ['[1*]C([6*])=O', '[9*]n1cc([16*])cn1', ['6', '16']], ['[8*]CC', '[9*]n1cc([16*])cn1', ['8',... |
COc1ccccc1Oc1nc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1 | {
"ESOL (logS)": -7.072092,
"LogP": 1.6797999999999997,
"Molecular Weight": 407.3900000000001,
"QED": 0.415393243599423
} | C19H17N7O4 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[7*]=Cc1cnn2c([14*])nc([14*])nc12', '[5*]N[5*]', '[15*]C1CC1', '[7*]=C1NC(=O)NC1=O'] | [['[3*]O[3*]', '[7*]=Cc1cnn2c([14*])nc([14*])nc12', ['3', '14']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[7*]=Cc1cnn2c([14*])nc([14*])nc12', ['5', '14']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[7*]=Cc1cnn2c([14*])nc([14*])nc12', '[7*]=C1NC(=... |
Brc1ccc(SSc2nccs2)cc1 | {
"ESOL (logS)": -6.6465558,
"LogP": 4.705000000000001,
"Molecular Weight": 304.259,
"QED": 0.7625613780305511
} | C9H6BrNS3 | ['[16*]c1ccc(Br)cc1', '[11*]SS[11*]', '[14*]c1nccs1'] | [['[11*]SS[11*]', '[14*]c1nccs1', ['11', '14']], ['[11*]SS[11*]', '[16*]c1ccc(Br)cc1', ['11', '16']]] |
CCCCOc1ncccc1CNC(=O)N1CCC(CO)CC1 | {
"ESOL (logS)": -7.986682200000001,
"LogP": 2.1744000000000003,
"Molecular Weight": 321.4210000000001,
"QED": 0.7548999654489581
} | C17H27N3O3 | ['[4*]CCCC', '[3*]O[3*]', '[14*]c1ncccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[8*]CO'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CCCC', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]CO', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[4*]C[8*]', '[14*]c1ncccc1[16*]', ['8', '1... |
CCCCCNC(=O)c1cc(S(N)(=O)=O)ccc1F | {
"ESOL (logS)": -6.615385799999999,
"LogP": 1.3931000000000002,
"Molecular Weight": 288.344,
"QED": 0.7751762461816136
} | C12H17FN2O3S | ['[4*]CCCCC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(S(N)(=O)=O)ccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(S(N)(=O)=O)ccc1F', ['6', '16']]] |
C=CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c4ccc(Br)cc4)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13 | {
"ESOL (logS)": -10.063137000000001,
"LogP": 2.709900000000001,
"Molecular Weight": 644.5000000000001,
"QED": 0.2537154799576474
} | C28H26BrN3O8S | ['[4*]CC=C', '[1*]C(=O)C1=C(C([1*])=O)[C@@H]2N([5*])c3ccccc3[C@@]23C[C@@H]([13*])N([5*])C3=N1', '[1*]C([6*])=O', '[3*]OC', '[12*]S(=O)(=O)c1ccc(Br)cc1', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C1=C(C([1*])=O)[C@@H]2N([5*])c3ccccc3[C@@]23C[C@@H]([13*])N([5*])C3=N1', '[3*]OC', ['1', '3']], ['[1*]C(=O)C1=C(C([1*])=O)[C@@H]2N([5*])c3ccccc3[C@@]23C[C@@H]([13*])N([5*])C3=N1', '[3*]OC', ['1', '3']], ['[4*]CC=C', '[1*]C(=O)C1=C(C([1*])=O)[C@@H]2N([5*])c3ccccc3[C@@... |
Cc1ccc(NC(=O)c2cc(-n3ccnc3C)cc(C(F)(F)F)c2)cc1-n1cc(C)n2nc(-c3cn[nH]c3)cc12 | {
"ESOL (logS)": -10.037365000000005,
"LogP": 5.897160000000005,
"Molecular Weight": 544.5410000000002,
"QED": 0.282553088457773
} | C28H23F3N8O | ['[16*]c1ccc(C)c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc([16*])cc([16*])c1', '[9*]n1ccnc1C', '[8*]C(F)(F)F', '[9*]n1cc(C)n2nc([14*])cc12', '[16*]c1cn[nH]c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc([16*])cc([16*])c1', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']], ['[9*]n1ccnc1C', '[16*]c1cc([16*])cc([16*])c1', ['9', '16']], ['[9*]n1cc(C)n2nc([14*])cc12', '[... |
O=C(OC[C@H]1CC[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(CCO)CC1 | {
"ESOL (logS)": -9.585815000000004,
"LogP": 2.980900000000002,
"Molecular Weight": 508.04000000000036,
"QED": 0.6193344052095537
} | C24H30ClN3O5S | ['[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[5*]N1[C@H]([13*])CC[C@@H]1[13*]', '[16*]c1ccccc1', '[12*]S(=O)(=O)c1ccc(Cl)cc1', '[5*]N1CCN([5*])CC1', '[4*]CCO'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]CCO', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1[C@H]([13*])CC[C@@H]1[13*]', '[12*]S(=O)(=O)c1ccc(Cl)cc1', ['5', '12']], ['[4*]C[8*]', '[5*]N1[C@H]([13*])CC[C@@H]1[13*]', ['8'... |
Cc1noc(C)c1CCC(=O)Nc1cc(-c2c(F)cccc2F)[nH]n1 | {
"ESOL (logS)": -7.515844600000001,
"LogP": 3.531040000000001,
"Molecular Weight": 346.337,
"QED": 0.7401336206219314
} | C17H16F2N4O2 | ['[16*]c1c(C)noc1C', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[14*]c1cc([14*])[nH]n1', '[16*]c1c(F)cccc1F'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])[nH]n1', ['5', '14']], ['[1*]C(=O)CC[8*]', '[16*]c1c(C)noc1C', ['8', '16']], ['[14*]c1cc([14*])[nH]n1', '[16*]c1c(F)cccc1F', ['14', '16']]] |
O=C(NC1CCCC1)N1CCN(Cc2nc3ccccc3o2)CC1 | {
"ESOL (logS)": -5.402667200000002,
"LogP": 2.597600000000001,
"Molecular Weight": 328.4160000000001,
"QED": 0.9406378981144619
} | C18H24N4O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCCC1', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1nc2ccccc2o1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[4*]C[8*]', '[14*]c1nc2ccccc2o1', ['8', '14']]] |
CCOC(=O)c1ccccc1NC(=O)CSc1ncc2c(n1)-c1ccccc1N(CC)S2(=O)=O | {
"ESOL (logS)": -9.772444200000002,
"LogP": 3.5797000000000025,
"Molecular Weight": 498.58600000000024,
"QED": 0.29831284683298825
} | C23H22N4O5S2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[5*]N1c2ccccc2-c2nc([14*])ncc2S1(=O)=O', '[4*]CC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]CC', '[5*]N1c2ccccc2-c2nc([14*])ncc2S1(=O)=O', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc... |
COc1ccc(C2=NN(C3=NC(=O)CS3)C(c3ccc(C)cc3)C2)cc1 | {
"ESOL (logS)": -6.379835200000002,
"LogP": 3.7841200000000033,
"Molecular Weight": 365.4580000000001,
"QED": 0.8305061383887884
} | C20H19N3O2S | ['[3*]OC', '[13*]C1CC(c2ccc([16*])cc2)=NN1C1=NC(=O)CS1', '[16*]c1ccc(C)cc1'] | [['[3*]OC', '[13*]C1CC(c2ccc([16*])cc2)=NN1C1=NC(=O)CS1', ['3', '16']], ['[13*]C1CC(c2ccc([16*])cc2)=NN1C1=NC(=O)CS1', '[16*]c1ccc(C)cc1', ['13', '16']]] |
CC(=O)Nc1ccc(NC(=O)C(=O)NCC(c2ccco2)N2CCc3ccccc32)cc1 | {
"ESOL (logS)": -8.384297,
"LogP": 3.096700000000001,
"Molecular Weight": 432.4800000000002,
"QED": 0.5195554829232097
} | C24H24N4O4 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C([1*])=O', '[5*]N[5*]', '[4*]CC([4*])[8*]', '[14*]c1ccco1', '[5*]N1CCc2ccccc21'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])[8*]', '[5*]N1CCc2ccccc21', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(... |
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