PC-Compounds ::= { { id { id cid 52907909 }, 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 }, element { o, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 16, 17, 18, 18, 18, 19, 21, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 15, 18, 15, 16, 19, 20, 22, 13, 14, 15, 10, 16, 38, 17, 20, 20, 22, 45, 11, 12, 29, 13, 30, 31, 14, 32, 33, 34, 35, 36, 37, 17, 19, 21, 39, 40, 41, 42, 43, 44, 23, 24, 25, 26, 46, 27, 47, 28, 48, 28, 49, 50 }, order { single, single, double, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, 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, 43, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { 2866, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 40981, 10, -4 }, { 42846, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 54071, 10, -4 }, { 56859, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 37891, 10, -4 }, { 50981, 10, -4 }, { 2, 10, 0 }, { 52791, 10, -4 }, { 58669, 10, -4 }, { 68614, 10, -4 }, { 54602, 10, -4 }, { 74492, 10, -4 }, { 6048, 10, -3 }, { 70425, 10, -4 }, { 4269, 10, -3 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 31951, 10, -4 }, { 30781, 10, -4 }, { 34766, 10, -4 }, { 31994, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 63025, 10, -4 }, { 71136, 10, -4 }, { 48436, 10, -4 }, { 80658, 10, -4 }, { 57958, 10, -4 }, { 74069, 10, -4 } }, y { { -51465, 10, -4 }, { -51465, 10, -4 }, { -6465, 10, -4 }, { 23924, 10, -4 }, { 42194, 10, -4 }, { -36465, 10, -4 }, { -6465, 10, -4 }, { 14413, 10, -4 }, { 32014, 10, -4 }, { -16465, 10, -4 }, { -21465, 10, -4 }, { -21465, 10, -4 }, { -31465, 10, -4 }, { -31465, 10, -4 }, { -46465, 10, -4 }, { -1465, 10, -4 }, { 8535, 10, -4 }, { -61465, 10, -4 }, { 14413, 10, -4 }, { 23924, 10, -4 }, { -66465, 10, -4 }, { 41149, 10, -4 }, { 49239, 10, -4 }, { 48194, 10, -4 }, { 58375, 10, -4 }, { 56284, 10, -4 }, { 66465, 10, -4 }, { 6542, 10, -3 }, { -13365, 10, -4 }, { -15639, 10, -4 }, { -22542, 10, -4 }, { -22542, 10, -4 }, { -15639, 10, -4 }, { -30388, 10, -4 }, { -37291, 10, -4 }, { -37291, 10, -4 }, { -30388, 10, -4 }, { -3365, 10, -4 }, { -67291, 10, -4 }, { -60388, 10, -4 }, { 12497, 10, -4 }, { -61096, 10, -4 }, { -69565, 10, -4 }, { -71834, 10, -4 }, { 31366, 10, -4 }, { 4253, 10, -3 }, { 59023, 10, -4 }, { 55636, 10, -4 }, { 72129, 10, -4 }, { 70436, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 8, 8, 17, 23, 23, 24, 25, 26, 27 }, aid2 { 19, 20, 17, 20, 19, 24, 25, 26, 27, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 559, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371E07BB8000000000000000000000000000001600000003C40 0000000000000001C000001E00100000000C28E19E06339C93C81440A8032D72FC048288292F62 200988819D24C98E603E8CDD319D21686AB7229889A71888008E00000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "ethyl 4-[(2-benzamidooxazole-4-carbonyl)amino]piperidine-1-carboxylate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[[(2-benzamido-4-oxazolyl)-oxomethyl]amino]-1-piperidine carboxylic acid ethyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "ethyl 4-[(2-benzamido-1,3-oxazole-4-carbonyl)amino]piperidine-1-carboxylate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "ethyl 4-[(2-benzamido-1,3-oxazole-4-carbonyl)amino]piperidine-1-carboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "ethyl 4-[(2-benzamido-1,3-oxazol-4-yl)carbonylamino]piperidine-1-carboxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[(2-benzamidooxazole-4-carbonyl)amino]piperidine-1-carbo xylic acid ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C19H22N4O5/c1-2-27-19(26)23-10-8-14(9-11-23)20-17 (25)15-12-28-18(21-15)22-16(24)13-6-4-3-5-7-13/h3-7,12,14H,2,8-11H2,1H3,(H,20, 25)(H,21,22,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ZAJWQYTXGATTLC-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 19, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "386.15901982" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C19H22N4O5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "386.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC(=O)N1CCC(CC1)NC(=O)C2=COC(=N2)NC(=O)C3=CC=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC(=O)N1CCC(CC1)NC(=O)C2=COC(=N2)NC(=O)C3=CC=CC=C3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 114, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "386.15901982" } }, count { heavy-atom 28, 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 } } }