10475633 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 23 23 23 25 25 25 26 26 27 27 27 28 28 28 9 17 3 9 17 24 24 25 54 26 63 64 9 12 13 29 9 14 15 30 12 14 16 31 13 15 16 32 33 34 35 36 37 38 39 40 41 42 18 19 20 43 44 21 45 46 22 47 48 22 49 50 23 51 24 52 53 26 55 56 27 28 57 58 59 60 61 62 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 4.6457 5.4547 6.124 8.4263 8.2454 10.0536 3.6944 4.5412 4.5412 2.8475 2.9944 2.8475 2.9944 3.6944 3.9117 2 5.6239 5.0361 6.6184 5.4428 7.0251 6.4373 6.8441 7.8386 9.2399 9.6468 10.5603 8.7332 3.6944 5.1336 3.3551 2.8603 2.6354 2.2369 2.6508 2.4009 3.3244 4.0644 3.6023 4.4369 1.5187 1.8068 4.5221 4.6054 6.5752 7.22 5.486 4.8412 7.5391 7.4557 6.0729 6.8874 6.2425 7.881 9.1966 9.8415 10.308 11.1266 10.8125 8.9855 8.1669 8.481 10.6702 9.6892 -1.7519 -3.1531 -2.4101 0.4921 2.2147 4.1461 -2.2574 -3.7242 -2.7464 -3.7242 -4.1649 -2.7464 -3.1062 -4.0309 -4.6478 -4.2132 -1.5439 -0.7349 -1.4393 0.1787 -0.5258 0.2832 1.1967 1.3012 2.3191 3.2326 2.8258 3.6394 -1.6374 -3.9069 -3.3682 -4.7702 -2.1638 -2.854 -2.5901 -3.2857 -4.5284 -4.5284 -5.1851 -4.9773 -3.8223 -4.8023 -0.3882 -1.1809 -2.0578 -1.5893 0.7972 0.3287 -0.8725 -0.0798 0.7848 1.8152 1.3467 2.7163 1.7006 2.1691 2.2594 2.5736 3.3922 4.2058 3.8917 3.0731 4.2109 4.6478 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 598 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07B38000000000000000000000000000001200000003060C1830000000000000000001E00100400000D8CC18004020802C0040008000110100000000000000000008108000010401200800016000004160084000198C8E08E00000000000000004000040000100000000000000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H36N2O4/c1-20(2,23)13-24-19(25)12-14-3-5-21(6-4-14)26-22(28-27-21)17-8-15-7-16(10-17)11-18(22)9-15/h14-18H,3-13,23H2,1-2H3,(H,24,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VXYZBLXGCYNIHP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 392.26750763 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H36N2O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 392.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(CNC(=O)CC1CCC2(CC1)OC3(C4CC5CC(C4)CC3C5)OO2)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(CNC(=O)CC1CCC2(CC1)OC3(C4CC5CC(C4)CC3C5)OO2)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 82.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 392.26750763 28 0 0 0 0 0 0 0 1 -1