PC-Compounds ::= { { id { id cid 51045112 }, 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, n, n, n, 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, 2, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 13, 20, 19, 26, 19, 21, 27, 8, 10, 11, 8, 12, 9, 19, 37, 9, 14, 28, 12, 15, 13, 29, 30, 16, 31, 32, 33, 34, 35, 17, 36, 18, 38, 18, 39, 40, 21, 22, 23, 24, 41, 25, 42, 25, 43, 44, 45, 46, 47, 48, 49, 50 }, order { single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 7, top 8, bottom 14, below 28, parity any, type tetrahedral } }, 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 { { 46318, 10, -4 }, { 82619, 10, -4 }, { 82619, 10, -4 }, { 52531, 10, -4 }, { 46783, 10, -4 }, { 46783, 10, -4 }, { 67619, 10, -4 }, { 52619, 10, -4 }, { 62619, 10, -4 }, { 3732, 10, -3 }, { 49889, 10, -4 }, { 3732, 10, -3 }, { 43211, 10, -4 }, { 67619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 77619, 10, -4 }, { 39639, 10, -4 }, { 42746, 10, -4 }, { 29854, 10, -4 }, { 36067, 10, -4 }, { 23176, 10, -4 }, { 26282, 10, -4 }, { 92619, 10, -4 }, { 55637, 10, -4 }, { 68819, 10, -4 }, { 55359, 10, -4 }, { 53715, 10, -4 }, { 37742, 10, -4 }, { 39385, 10, -4 }, { 72988, 10, -4 }, { 70719, 10, -4 }, { 62249, 10, -4 }, { 2866, 10, -3 }, { 64519, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 27928, 10, -4 }, { 37993, 10, -4 }, { 17109, 10, -4 }, { 22142, 10, -4 }, { 92619, 10, -4 }, { 98819, 10, -4 }, { 92619, 10, -4 }, { 61531, 10, -4 }, { 57564, 10, -4 }, { 49744, 10, -4 } }, y { { 11653, 10, -4 }, { -40168, 10, -4 }, { -22848, 10, -4 }, { 30663, 10, -4 }, { -14801, 10, -4 }, { -30895, 10, -4 }, { -31508, 10, -4 }, { -22848, 10, -4 }, { -22848, 10, -4 }, { -17848, 10, -4 }, { -5295, 10, -4 }, { -27848, 10, -4 }, { 2148, 10, -4 }, { -14188, 10, -4 }, { -12848, 10, -4 }, { -32848, 10, -4 }, { -17848, 10, -4 }, { -27848, 10, -4 }, { -31508, 10, -4 }, { 19096, 10, -4 }, { 28601, 10, -4 }, { 17034, 10, -4 }, { 36044, 10, -4 }, { 24477, 10, -4 }, { 33982, 10, -4 }, { -40168, 10, -4 }, { 40168, 10, -4 }, { -22848, 10, -4 }, { -8216, 10, -4 }, { -416, 10, -4 }, { 5068, 10, -4 }, { -2731, 10, -4 }, { -17288, 10, -4 }, { -8818, 10, -4 }, { -11088, 10, -4 }, { -6648, 10, -4 }, { -36878, 10, -4 }, { -39048, 10, -4 }, { -14748, 10, -4 }, { -30948, 10, -4 }, { 1114, 10, -3 }, { 41937, 10, -4 }, { 23198, 10, -4 }, { 38596, 10, -4 }, { -46368, 10, -4 }, { -40168, 10, -4 }, { -33968, 10, -4 }, { 38242, 10, -4 }, { 46062, 10, -4 }, { 42094, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 9, 10, 10, 12, 15, 16, 17, 20, 20, 21, 22, 23, 24 }, aid2 { 8, 10, 8, 12, 14, 12, 15, 16, 17, 18, 18, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 478, 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 "2021.05.07" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 8 }, { 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 "2021.05.07" }, value binary '00000371E07B38000000000000000000000000000001600000003060 0000000000005801F400001E0010000000082CE1970633DEB7CC1400A80126627C0082882D2132 A009D8A03EFC998F6EA2C4B99B97382AECD613DAE8279040000000000000000040200000000000 008040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "methyl N-[1-[1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-yl]ethyl]carbamate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[1-[1-[2-(2-methoxyphenoxy)ethyl]-2-benzimidazolyl]ethyl ]carbamic acid methyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "methyl N-[1-[1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-yl]ethyl]carbamate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "methyl N-[1-[1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-yl]ethyl]carbamate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "methyl N-[1-[1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-yl]ethyl]carbamate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[1-[1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-yl]ethyl ]carbamic acid methyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H23N3O4/c1-14(21-20(24)26-3)19-22-15-8-4-5-9-1 6(15)23(19)12-13-27-18-11-7-6-10-17(18)25-2/h4-11,14H,12-13H2,1-3H3,(H,21,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DLRVIEWBLQIAND-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "369.16885622" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H23N3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "369.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C1=NC2=CC=CC=C2N1CCOC3=CC=CC=C3OC)NC(=O)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C1=NC2=CC=CC=C2N1CCOC3=CC=CC=C3OC)NC(=O)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 746, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "369.16885622" } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }