PC-Compounds ::= { { id { id cid 9885653 }, atoms { aid { 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 }, element { o, o, o, o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 12, 16, 13, 19, 14, 20, 12, 17, 25, 18, 26, 8, 10, 11, 9, 12, 27, 15, 28, 29, 13, 30, 31, 14, 32, 33, 34, 35, 36, 37, 38, 39, 40, 17, 18, 22, 23, 41, 42, 43, 44, 45, 46, 22, 23, 24, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 7, top 12, bottom 9, below 27, parity counterclockwise, type tetrahedral } }, coords { { type { twod, computed, units-unknown }, aid { 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 }, conformers { { x { { 45981, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 61181, 10, -4 }, { 57196, 10, -4 }, { 67976, 10, -4 }, { 75947, 10, -4 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 84607, 10, -4 }, { 76636, 10, -4 }, { 52181, 10, -4 }, { 45981, 10, -4 }, { 39781, 10, -4 }, { 83722, 10, -4 }, { 85991, 10, -4 }, { 77522, 10, -4 }, { 101042, 10, -4 }, { 103312, 10, -4 }, { 94842, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 39781, 10, -4 }, { 45981, 10, -4 }, { 52181, 10, -4 }, { 68862, 10, -4 }, { 77331, 10, -4 }, { 75062, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { -5, 10, -1 }, { 4, 10, 0 }, { 1, 10, 0 }, { -5, 10, -1 }, { -15, 10, -1 }, { -15, 10, -1 }, { 15, 10, -1 }, { 1, 10, 0 }, { 15, 10, -1 }, { 25, 10, -1 }, { 1, 10, 0 }, { 0, 10, 0 }, { 3, 10, 0 }, { 15, 10, -1 }, { 25, 10, -1 }, { -15, 10, -1 }, { -2, 10, 0 }, { -2, 10, 0 }, { 45, 10, -1 }, { 15, 10, -1 }, { -35, 10, -1 }, { -3, 10, 0 }, { -3, 10, 0 }, { -45, 10, -1 }, { -2, 10, 0 }, { -2, 10, 0 }, { 162, 10, -2 }, { 16077, 10, -4 }, { 9174, 10, -4 }, { 30826, 10, -4 }, { 23923, 10, -4 }, { 5251, 10, -4 }, { 5251, 10, -4 }, { 24174, 10, -4 }, { 31077, 10, -4 }, { 1975, 10, -3 }, { 1975, 10, -3 }, { 25, 10, -1 }, { 312, 10, -2 }, { 25, 10, -1 }, { 39631, 10, -4 }, { 481, 10, -2 }, { 50369, 10, -4 }, { 9631, 10, -4 }, { 181, 10, -2 }, { 20369, 10, -4 }, { -331, 10, -2 }, { -331, 10, -2 }, { -45, 10, -1 }, { -512, 10, -2 }, { -45, 10, -1 }, { -25369, 10, -4 }, { -231, 10, -2 }, { -14631, 10, -4 }, { -14631, 10, -4 }, { -231, 10, -2 }, { -25369, 10, -4 } }, style { annotation { wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 16, 16, 17, 18, 21, 21 }, aid2 { 7, 17, 18, 22, 23, 22, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 372, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 13 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07A38000000000000000000000000000000000000003000 00000000000000010000001E00000000000C2CE19806320E83000400880220D208000208002020 000088018E88880F273284313A873A22A5C0159AA80780E01C0E20000108000040004000021000 008000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2,6-dimethoxy-4-methyl-phenyl) (2R)-2-[bis(2-methoxyethyl)amino]butanoate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2R)-2-[bis(2-methoxyethyl)amino]butanoic acid (2,6-dimethoxy-4-methylphenyl) ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2,6-dimethoxy-4-methylphenyl) (2R)-2-[bis(2-methoxyethyl)amino]butanoate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2,6-dimethoxy-4-methylphenyl) (2R)-2-[bis(2-methoxyethyl)amino]butanoate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2,6-dimethoxy-4-methyl-phenyl) (2R)-2-[bis(2-methoxyethyl)amino]butanoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2R)-2-[bis(2-methoxyethyl)amino]butyric acid (2,6-dimethoxy-4-methyl-phenyl) ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C19H31NO6/c1-7-15(20(8-10-22-3)9-11-23-4)19(21)26 -18-16(24-5)12-14(2)13-17(18)25-6/h12-13,15H,7-11H2,1-6H3/t15-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "GKRFHHRXDUACIN-OAHLLOKOSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 27, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "369.21513771" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C19H31NO6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "369.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC(C(=O)OC1=C(C=C(C=C1OC)C)OC)N(CCOC)CCOC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC[C@H](C(=O)OC1=C(C=C(C=C1OC)C)OC)N(CCOC)CCOC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 665, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "369.21513771" } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }