PC-Compound ::= { id { id cid 3354 }, 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 }, element { o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 15, 16, 16, 17, 17, 17, 18, 20, 20, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 12, 14, 15, 18, 14, 19, 6, 7, 11, 8, 32, 33, 9, 30, 31, 10, 36, 37, 10, 34, 35, 38, 39, 12, 40, 41, 42, 43, 14, 15, 20, 16, 19, 21, 18, 19, 24, 22, 23, 44, 23, 45, 25, 26, 46, 47, 48, 49, 27, 50, 28, 51, 29, 52, 29, 53, 54 }, order { single, single, single, single, double, 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, double, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 80727, 10, -4 }, { 54641, 10, -4 }, { 63408, 10, -4 }, { 54641, 10, -4 }, { 89098, 10, -4 }, { 8038, 10, -3 }, { 97699, 10, -4 }, { 80264, 10, -4 }, { 97584, 10, -4 }, { 88866, 10, -4 }, { 89213, 10, -4 }, { 80611, 10, -4 }, { 72241, 10, -4 }, { 72125, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 81301, 10, -4 }, { 72241, 10, -4 }, { 3732, 10, -3 }, { 81301, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 103792, 10, -4 }, { 99887, 10, -4 }, { 78327, 10, -4 }, { 74262, 10, -4 }, { 99637, 10, -4 }, { 103702, 10, -4 }, { 74171, 10, -4 }, { 78077, 10, -4 }, { 84826, 10, -4 }, { 92796, 10, -4 }, { 95306, 10, -4 }, { 91401, 10, -4 }, { 74518, 10, -4 }, { 78424, 10, -4 }, { 86659, 10, -4 }, { 72169, 10, -4 }, { 86659, 10, -4 }, { 4042, 10, -3 }, { 31951, 10, -4 }, { 3422, 10, -3 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { -174, 10, -4 }, { 15271, 10, -4 }, { 26, 10, -4 }, { 45271, 10, -4 }, { -25273, 10, -4 }, { -30172, 10, -4 }, { -30373, 10, -4 }, { -40172, 10, -4 }, { -40372, 10, -4 }, { -45271, 10, -4 }, { -15273, 10, -4 }, { -10174, 10, -4 }, { 14925, 10, -4 }, { 4926, 10, -4 }, { 20271, 10, -4 }, { 30271, 10, -4 }, { 30271, 10, -4 }, { 20271, 10, -4 }, { 35271, 10, -4 }, { 20063, 10, -4 }, { 35618, 10, -4 }, { 15271, 10, -4 }, { 3048, 10, -3 }, { 35271, 10, -4 }, { 5271, 10, -4 }, { 20271, 10, -4 }, { 271, 10, -4 }, { 15271, 10, -4 }, { 5271, 10, -4 }, { -3152, 10, -3 }, { -24571, 10, -4 }, { -24322, 10, -4 }, { -31178, 10, -4 }, { -46222, 10, -4 }, { -39366, 10, -4 }, { -39024, 10, -4 }, { -45973, 10, -4 }, { -49974, 10, -4 }, { -50067, 10, -4 }, { -16421, 10, -4 }, { -9472, 10, -4 }, { -9026, 10, -4 }, { -15975, 10, -4 }, { 16943, 10, -4 }, { 41818, 10, -4 }, { 336, 10, -2 }, { 40641, 10, -4 }, { 38371, 10, -4 }, { 29902, 10, -4 }, { 2171, 10, -4 }, { 26471, 10, -4 }, { -5929, 10, -4 }, { 18371, 10, -4 }, { 2171, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 13, 13, 15, 16, 16, 17, 17, 20, 21, 22, 22, 25, 26, 27, 28 }, aid2 { 15, 18, 15, 20, 16, 19, 21, 18, 19, 23, 23, 25, 26, 27, 28, 29, 29 } } } } } }, 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 { 631, 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 5 }, { 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 0 }, { 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 6 }, { 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 '00000371E07A38000000000000000000000000000000000000003C6081 000000000000814000001E00000000000C04E19806320E830004008802A0D20800020800242000 0888010C08C80E273684B51A873960A5E01198A98798CEE0AE0000020000080000000004000010 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 "2-(1-piperidyl)ethyl 3-methyl-4-oxo-2-phenyl-chromene-8-carboxylate" }, { 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 "3-methyl-4-oxo-2-phenyl-1-benzopyran-8-carboxylic acid 2-(1-piperidinyl)ethyl ester" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "2-piperidin-1-ylethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "2-piperidin-1-ylethyl 3-methyl-4-oxidanylidene-2-phenyl-chromene-8-carboxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "4-keto-3-methyl-2-phenyl-chromene-8-carboxylic acid 2-piperidinoethyl 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/C24H25NO4/c1-17-21(26)19-11-8-12-20(23(19)29-22(17) 18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25/h2,4-5,8-12H,3,6-7,13-16H2,1 H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.04.04" }, value sval "SPIUTQOUKAMGCX-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.04.04" }, value fval { 43, 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 { 391178358, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "C24H25NO4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value fval { 3914596, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.04.04" }, value sval "CC1=C(OC2=C(C1=O)C=CC=C2C(=O)OCCN3CCCCC3)C4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.04.04" }, value sval "CC1=C(OC2=C(C1=O)C=CC=C2C(=O)OCCN3CCCCC3)C4=CC=CC=C4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value fval { 558, 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 { 391178358, 10, -6 } } }, count { heavy-atom 29, 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 } }