PC-Compound ::= { id { id cid 17548528 }, 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 }, element { o, o, n, c, c, c, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 8, 17, 20, 4, 5, 9, 6, 8, 7, 10, 7, 11, 26, 12, 13, 27, 14, 28, 29, 30, 31, 15, 16, 14, 32, 33, 17, 34, 18, 35, 19, 19, 36, 37, 21, 22, 23, 38, 24, 39, 25, 40, 25, 41, 42 }, order { double, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, 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, 38, 39, 40, 41, 42 }, conformers { { x { { 43211, 10, -4 }, { 75673, 10, -4 }, { 3732, 10, -3 }, { 46783, 10, -4 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 46783, 10, -4 }, { 49889, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 62619, 10, -4 }, { 59674, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 62781, 10, -4 }, { 66353, 10, -4 }, { 72566, 10, -4 }, { 76138, 10, -4 }, { 79244, 10, -4 }, { 85458, 10, -4 }, { 92136, 10, -4 }, { 88564, 10, -4 }, { 101921, 10, -4 }, { 98349, 10, -4 }, { 105028, 10, -4 }, { 48709, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 62619, 10, -4 }, { 68819, 10, -4 }, { 62619, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 5864, 10, -3 }, { 64427, 10, -4 }, { 80279, 10, -4 }, { 85311, 10, -4 }, { 9021, 10, -3 }, { 84424, 10, -4 }, { 106062, 10, -4 }, { 100276, 10, -4 }, { 111095, 10, -4 } }, y { { 2837, 10, -4 }, { 18529, 10, -4 }, { -17158, 10, -4 }, { -14111, 10, -4 }, { -27158, 10, -4 }, { -22158, 10, -4 }, { -30206, 10, -4 }, { -4606, 10, -4 }, { -12158, 10, -4 }, { -32158, 10, -4 }, { -22158, 10, -4 }, { -2544, 10, -4 }, { -17158, 10, -4 }, { -27158, 10, -4 }, { 6961, 10, -4 }, { -9987, 10, -4 }, { 9024, 10, -4 }, { -7925, 10, -4 }, { 1581, 10, -4 }, { 20591, 10, -4 }, { 13148, 10, -4 }, { 30096, 10, -4 }, { 1521, 10, -3 }, { 32158, 10, -4 }, { 24715, 10, -4 }, { -36099, 10, -4 }, { -5958, 10, -4 }, { -38358, 10, -4 }, { -28358, 10, -4 }, { -22158, 10, -4 }, { -15958, 10, -4 }, { -14058, 10, -4 }, { -30258, 10, -4 }, { 11576, 10, -4 }, { -1588, 10, -3 }, { -12539, 10, -4 }, { 2859, 10, -4 }, { 7255, 10, -4 }, { 34711, 10, -4 }, { 10596, 10, -4 }, { 38052, 10, -4 }, { 25994, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 3, 4, 5, 5, 6, 9, 10, 12, 12, 13, 15, 16, 17, 18, 20, 20, 21, 22, 23, 24 }, aid2 { 4, 5, 9, 6, 7, 10, 7, 13, 14, 15, 16, 14, 17, 18, 19, 19, 21, 22, 23, 24, 25, 25 } } } } } }, 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 "2011.09.13" }, value fval { 459, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 2 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, 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 "2011.09.13" }, value binary '00000371E07A30000000000000000000000000000001600000003C6080 00000000005801F400001E00000000000C0CC19E043EC6B30C1C00A803B4774400828820372220 08D821BE6CD80C26F2C4B5BB863928E4C011C8E9879AD9F39E0000010000000000000002000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(2-methylindolizin-3-yl)-(3-phenoxyphenyl)methanone" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(2-methyl-3-indolizinyl)-(3-phenoxyphenyl)methanone" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(2-methylindolizin-3-yl)-(3-phenoxyphenyl)methanone" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(2-methylindolizin-3-yl)-(3-phenoxyphenyl)methanone" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(2-methylindolizin-3-yl)-(3-phenoxyphenyl)methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C22H17NO2/c1-16-14-18-9-5-6-13-23(18)21(16)22(24)17 -8-7-12-20(15-17)25-19-10-3-2-4-11-19/h2-15H,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "PENUKLVKGXAWBK-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 61, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 327125929, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C22H17NO2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 32737588, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC1=C(N2C=CC=CC2=C1)C(=O)C3=CC(=CC=C3)OC4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC1=C(N2C=CC=CC2=C1)C(=O)C3=CC(=CC=C3)OC4=CC=CC=C4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 307, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 327125929, 10, -6 } } }, count { heavy-atom 25, 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 1 } }