PC-Compounds ::= { { id { id cid 52340652 }, 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 }, element { o, o, o, o, o, o, 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, 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, 3, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 18, 18, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 29, 29, 32, 32, 32 }, aid2 { 14, 30, 15, 31, 32, 16, 17, 30, 12, 15, 16, 16, 17, 42, 18, 19, 46, 11, 14, 33, 34, 23, 35, 36, 20, 21, 15, 17, 19, 37, 38, 24, 25, 39, 28, 40, 29, 41, 26, 27, 30, 43, 44, 45, 26, 47, 27, 48, 49, 50, 31, 51, 31, 52, 53, 54, 55 }, order { single, single, double, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 13, ltop 15, lbottom 17, right 19, rtop 39, rbottom 9, 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 }, conformers { { x { { 3732, 10, -3 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 106603, 10, -4 }, { 89282, 10, -4 }, { 2866, 10, -3 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 34766, 10, -4 }, { 30781, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 66592, 10, -4 }, { 103312, 10, -4 }, { 75252, 10, -4 }, { 103312, 10, -4 }, { 262, 10, -2 }, { 2, 10, 0 }, { 138, 10, -2 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 40611, 10, -4 }, { 103312, 10, -4 }, { 75252, 10, -4 }, { 94842, 10, -4 }, { 103312, 10, -4 }, { 101042, 10, -4 } }, y { { 375, 10, -2 }, { -225, 10, -2 }, { -625, 10, -2 }, { -225, 10, -2 }, { 75, 10, -2 }, { 225, 10, -2 }, { -225, 10, -2 }, { -75, 10, -2 }, { 75, 10, -2 }, { 525, 10, -2 }, { 575, 10, -2 }, { -325, 10, -2 }, { -75, 10, -2 }, { 425, 10, -2 }, { -175, 10, -2 }, { -175, 10, -2 }, { -25, 10, -2 }, { 125, 10, -2 }, { -25, 10, -2 }, { -375, 10, -2 }, { -375, 10, -2 }, { 225, 10, -2 }, { 675, 10, -2 }, { 225, 10, -2 }, { 75, 10, -2 }, { 275, 10, -2 }, { 125, 10, -2 }, { -475, 10, -2 }, { -475, 10, -2 }, { 275, 10, -2 }, { -525, 10, -2 }, { -675, 10, -2 }, { 51423, 10, -4 }, { 58326, 10, -4 }, { 58577, 10, -4 }, { 51674, 10, -4 }, { 43577, 10, -4 }, { 36674, 10, -4 }, { -56, 10, -2 }, { -344, 10, -2 }, { -344, 10, -2 }, { -44, 10, -2 }, { 675, 10, -2 }, { 737, 10, -2 }, { 675, 10, -2 }, { 106, 10, -2 }, { 256, 10, -2 }, { 13, 10, -2 }, { 337, 10, -2 }, { 94, 10, -2 }, { -506, 10, -2 }, { -506, 10, -2 }, { -72869, 10, -4 }, { -706, 10, -2 }, { -62131, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 12, 18, 18, 20, 21, 22, 22, 24, 25, 28, 29 }, aid2 { 20, 21, 24, 25, 28, 29, 26, 27, 26, 27, 31, 31 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 736, 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 7 }, { 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 2 }, { 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 9 }, { 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 '00000371E07B38000000000000000000000000000000000000003C60 80000000000000014000001E00100000000C0CE1980633CE83C00400880225D658008208002522 000888810E6CC88C263ACCF59B8631286CD533C8E9E7B8D9239E08400000000000001080000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "butyl 4-[[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-hexahydropyrimidin-5-ylidene]methyl ]amino]benzoate" }, { 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 "4-[[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-y lidene]methyl]amino]benzoic acid butyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "butyl 4-[[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methy l]amino]benzoate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "butyl 4-[[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]amino ]benzoate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "butyl 4-[[(E)-[1-(4-methoxyphenyl)-2,4,6-tris(oxidanylidene)-1,3-diazinan-5-ylidene ]methyl]amino]benzoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[[(E)-[2,4,6-triketo-1-(4-methoxyphenyl)hexahydropyrimid in-5-ylidene]methyl]amino]benzoic acid butyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C23H23N3O6/c1-3-4-13-32-22(29)15-5-7-16(8-6-15)24 -14-19-20(27)25-23(30)26(21(19)28)17-9-11-18(31-2)12-10-17/h5-12,14,24H,3-4,13 H2,1-2H3,(H,25,27,30)/b19-14+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "DJQOOBULRGVOKZ-XMHGGMMESA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 35, 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 "437.15868546" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C23H23N3O6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "437.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCOC(=O)C1=CC=C(C=C1)NC=C2C(=O)NC(=O)N(C2=O)C3=CC=C(C=C3 )OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCOC(=O)C1=CC=C(C=C1)N/C=C/2\C(=O)NC(=O)N(C2=O)C3=CC=C(C =C3)OC" }, { 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 { 114, 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 "437.15868546" } }, count { heavy-atom 32, 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 } } }