PC-Compound ::= { id { id cid 725719 }, 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 }, element { o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 10, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 20, 22, 22, 22 }, aid2 { 9, 10, 11, 21, 22, 21, 11, 20, 28, 7, 8, 11, 23, 9, 12, 10, 13, 14, 15, 17, 24, 16, 25, 19, 26, 18, 27, 18, 30, 19, 29, 32, 31, 21, 33, 34, 35, 36, 37 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, double, double, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 4666, 10, -3 }, { 38, 10, -1 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 6426, 10, -3 }, { 29061, 10, -4 }, { 6426, 10, -3 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 73321, 10, -4 }, { 2, 10, 0 }, { 73321, 10, -4 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 5203, 10, -3 }, { 64188, 10, -4 }, { 29132, 10, -4 }, { 64188, 10, -4 }, { 29132, 10, -4 }, { 6069, 10, -3 }, { 78678, 10, -4 }, { 14643, 10, -4 }, { 78678, 10, -4 }, { 14643, 10, -4 }, { 532, 10, -2 }, { 49215, 10, -4 }, { 75741, 10, -4 }, { 7801, 10, -3 }, { 69541, 10, -4 } }, y { { -32327, 10, -4 }, { 2673, 10, -4 }, { 27673, 10, -4 }, { 12673, 10, -4 }, { 2673, 10, -4 }, { -12327, 10, -4 }, { -17327, 10, -4 }, { -17327, 10, -4 }, { -27327, 10, -4 }, { -27327, 10, -4 }, { -2327, 10, -4 }, { -1198, 10, -3 }, { -1198, 10, -3 }, { -32673, 10, -4 }, { -32673, 10, -4 }, { -17118, 10, -4 }, { -17118, 10, -4 }, { -27535, 10, -4 }, { -27535, 10, -4 }, { 12673, 10, -4 }, { 17673, 10, -4 }, { 32673, 10, -4 }, { -9227, 10, -4 }, { -578, 10, -3 }, { -578, 10, -3 }, { -38873, 10, -4 }, { -38873, 10, -4 }, { -427, 10, -4 }, { -13998, 10, -4 }, { -13998, 10, -4 }, { -30656, 10, -4 }, { -30656, 10, -4 }, { 18499, 10, -4 }, { 11597, 10, -4 }, { 27304, 10, -4 }, { 35773, 10, -4 }, { 38043, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 9, 10, 12, 13, 14, 15, 16, 17 }, aid2 { 9, 12, 10, 13, 14, 15, 17, 16, 19, 18, 18, 19 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value fval { 403, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value binary '00000371C07A3800000000000000000000000000000000000000346080 000000000000914000001E00100000000D04C19806320E82C00400880221D21800020800202000 0888818E08880E263284B53B873820A4D61198A807BAC8E08E8000000000080000000000000010 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "methyl 2-(9H-xanthene-9-carbonylamino)acetate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "2-[[oxo(9H-xanthen-9-yl)methyl]amino]acetic acid methyl ester" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "methyl 2-(9H-xanthene-9-carbonylamino)acetate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "methyl 2-(9H-xanthen-9-ylcarbonylamino)ethanoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "2-(9H-xanthene-9-carbonylamino)acetic acid methyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.04.04" }, value sval "InChI=1S/C17H15NO4/c1-21-15(19)10-18-17(20)16-11-6-2-4-8-13( 11)22-14-9-5-3-7-12(14)16/h2-9,16H,10H2,1H3,(H,18,20)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.04.04" }, value sval "VWYSTHRZAVZSIE-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.04.04" }, value fval { 19, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value fval { 297100108, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "C17H15NO4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value fval { 2973053, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.04.04" }, value sval "COC(=O)CNC(=O)C1C2=CC=CC=C2OC3=CC=CC=C13" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.04.04" }, value sval "COC(=O)CNC(=O)C1C2=CC=CC=C2OC3=CC=CC=C13" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value fval { 646, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value fval { 297100108, 10, -6 } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }