PC-Compounds ::= { { id { id cid 16195617 }, 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 { cl, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31, 31, 32, 33, 33, 34 }, aid2 { 32, 13, 19, 20, 18, 9, 10, 13, 11, 12, 15, 14, 16, 18, 15, 23, 11, 35, 36, 12, 37, 38, 39, 40, 41, 42, 14, 43, 44, 17, 19, 21, 22, 45, 20, 24, 27, 26, 46, 25, 47, 25, 49, 28, 48, 50, 28, 51, 29, 52, 53, 30, 31, 32, 54, 33, 55, 34, 34, 56, 57 }, order { single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 20, ltop 3, lbottom 18, right 27, rtop 52, rbottom 29, parity opposite, type planar } }, 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 { { 81301, 10, -4 }, { 2934, 10, -3 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 38, 10, -1 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 2934, 10, -3 }, { 4666, 10, -3 }, { 2934, 10, -3 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 38, 10, -1 }, { 2934, 10, -3 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 2934, 10, -3 }, { 4666, 10, -3 }, { 29061, 10, -4 }, { 38, 10, -1 }, { 2, 10, 0 }, { 63981, 10, -4 }, { 2, 10, 0 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 89962, 10, -4 }, { 27219, 10, -4 }, { 23234, 10, -4 }, { 52766, 10, -4 }, { 48781, 10, -4 }, { 23234, 10, -4 }, { 27219, 10, -4 }, { 48781, 10, -4 }, { 52766, 10, -4 }, { 48781, 10, -4 }, { 52766, 10, -4 }, { 2397, 10, -3 }, { 29132, 10, -4 }, { 2397, 10, -3 }, { 29132, 10, -4 }, { 5203, 10, -3 }, { 38, 10, -1 }, { 14643, 10, -4 }, { 63981, 10, -4 }, { 14643, 10, -4 }, { 67272, 10, -4 }, { 81301, 10, -4 }, { 95331, 10, -4 }, { 95331, 10, -4 } }, y { { 144, 10, -2 }, { 144, 10, -2 }, { 444, 10, -2 }, { 244, 10, -2 }, { -6, 10, -2 }, { -206, 10, -2 }, { 244, 10, -2 }, { -356, 10, -2 }, { -56, 10, -2 }, { -56, 10, -2 }, { -156, 10, -2 }, { -156, 10, -2 }, { 94, 10, -2 }, { 144, 10, -2 }, { -306, 10, -2 }, { 294, 10, -2 }, { -356, 10, -2 }, { 294, 10, -2 }, { 394, 10, -2 }, { 394, 10, -2 }, { 24053, 10, -4 }, { -456, 10, -2 }, { -456, 10, -2 }, { 44747, 10, -4 }, { -506, 10, -2 }, { 29192, 10, -4 }, { 444, 10, -2 }, { 39608, 10, -4 }, { 394, 10, -2 }, { 294, 10, -2 }, { 444, 10, -2 }, { 244, 10, -2 }, { 394, 10, -2 }, { 294, 10, -2 }, { 226, 10, -4 }, { -6677, 10, -4 }, { -6677, 10, -4 }, { 226, 10, -4 }, { -14523, 10, -4 }, { -21426, 10, -4 }, { -21426, 10, -4 }, { -14523, 10, -4 }, { 8574, 10, -4 }, { 15477, 10, -4 }, { -325, 10, -2 }, { 17854, 10, -4 }, { -487, 10, -2 }, { 50946, 10, -4 }, { -487, 10, -2 }, { -568, 10, -2 }, { 26071, 10, -4 }, { 506, 10, -2 }, { 42729, 10, -4 }, { 263, 10, -2 }, { 506, 10, -2 }, { 425, 10, -2 }, { 263, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 15, 16, 16, 17, 19, 21, 22, 23, 24, 26, 29, 29, 30, 31, 32, 33 }, aid2 { 15, 23, 17, 19, 21, 22, 24, 26, 25, 25, 28, 28, 30, 31, 32, 33, 34, 34 } } } } } }, 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 { 769, 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 5 }, { 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 4 }, { 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 '00000371E07BB0000400000000000000000000000000000000003C78 B1020000000000B1D000001E02000000000C0EC19A243DF693081400A802377774028288293127 2009D820FF6ED88E66E2C5BBBF973828ECC613D8E9A790C0000E00000020000010000000004000 002000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2E)-2-[(3-chlorophenyl)methylene]-4-[2-oxo-2-[4-(2-pyridy l)piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one" }, { 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 "(2E)-2-[(3-chlorophenyl)methylidene]-4-[2-oxo-2-[4-(2-pyri dinyl)-1-piperazinyl]ethyl]-1,4-benzoxazin-3-one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2E)-2-[(3-chlorophenyl)methylidene]-4-[2-oxo-2-(4- pyridin-2-ylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2E)-2-[(3-chlorophenyl)methylidene]-4-[2-oxo-2-(4-pyridin -2-ylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2E)-2-[(3-chlorophenyl)methylidene]-4-[2-oxidanylidene-2- (4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2E)-2-(3-chlorobenzylidene)-4-[2-keto-2-[4-(2-pyridyl)pip erazino]ethyl]-1,4-benzoxazin-3-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C26H23ClN4O3/c27-20-7-5-6-19(16-20)17-23-26(33)31 (21-8-1-2-9-22(21)34-23)18-25(32)30-14-12-29(13-15-30)24-10-3-4-11-28-24/h1-11 ,16-17H,12-15,18H2/b23-17+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "CFNPFDMYOAKJOO-HAVVHWLPSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 42, 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 "474.1458683" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C26H23ClN4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "474.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1CN(CCN1C2=CC=CC=N2)C(=O)CN3C4=CC=CC=C4OC(=CC5=CC(=CC=C5) Cl)C3=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1CN(CCN1C2=CC=CC=N2)C(=O)CN3C4=CC=CC=C4O/C(=C/C5=CC(=CC=C 5)Cl)/C3=O" }, { 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 { 66, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "474.1458683" } }, count { heavy-atom 34, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }