PC-Compounds ::= { { id { id cid 59855110 }, 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, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 15, 15, 16, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 37 }, aid2 { 15, 20, 14, 57, 14, 25, 8, 11, 41, 19, 26, 27, 26, 33, 9, 14, 38, 10, 39, 40, 12, 13, 18, 21, 16, 42, 17, 43, 16, 17, 44, 45, 22, 48, 20, 46, 47, 49, 50, 23, 51, 24, 25, 24, 52, 53, 28, 29, 54, 55, 56, 30, 31, 32, 58, 34, 59, 35, 60, 36, 61, 36, 62, 37, 63, 37, 64, 65, 66 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 14, below 38, parity clockwise, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { 89282, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 97942, 10, -4 }, { 115263, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 106603, 10, -4 }, { 89282, 10, -4 }, { 2866, 10, -3 }, { 106603, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 115263, 10, -4 }, { 123923, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 123923, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 40611, 10, -4 }, { 71962, 10, -4 }, { 57932, 10, -4 }, { 85991, 10, -4 }, { 71962, 10, -4 }, { 100063, 10, -4 }, { 104048, 10, -4 }, { 31951, 10, -4 }, { 87162, 10, -4 }, { 83176, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 92382, 10, -4 }, { 83913, 10, -4 }, { 86182, 10, -4 }, { 77331, 10, -4 }, { 101233, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 115263, 10, -4 }, { 129292, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 129292, 10, -4 }, { 2866, 10, -3 } }, y { { 25, 10, -1 }, { -5, 10, -1 }, { -2, 10, 0 }, { -35, 10, -1 }, { -1, 10, 0 }, { 5, 10, 0 }, { 5, 10, 0 }, { -5, 10, -1 }, { 5, 10, -1 }, { 1, 10, 0 }, { -2, 10, 0 }, { 5, 10, -1 }, { 2, 10, 0 }, { -1, 10, 0 }, { 2, 10, 0 }, { 1, 10, 0 }, { 25, 10, -1 }, { -25, 10, -1 }, { 4, 10, 0 }, { 35, 10, -1 }, { -25, 10, -1 }, { -35, 10, -1 }, { -35, 10, -1 }, { -4, 10, 0 }, { -4, 10, 0 }, { 55, 10, -1 }, { 55, 10, -1 }, { -5, 10, 0 }, { 65, 10, -1 }, { -55, 10, -1 }, { -55, 10, -1 }, { 7, 10, 0 }, { 55, 10, -1 }, { -65, 10, -1 }, { -65, 10, -1 }, { 65, 10, -1 }, { -7, 10, 0 }, { -112, 10, -2 }, { 10826, 10, -4 }, { 3923, 10, -4 }, { -69, 10, -2 }, { -12, 10, -2 }, { 231, 10, -2 }, { 69, 10, -2 }, { 312, 10, -2 }, { 34174, 10, -4 }, { 41077, 10, -4 }, { -219, 10, -2 }, { 40826, 10, -4 }, { 33923, 10, -4 }, { -219, 10, -2 }, { -381, 10, -2 }, { -462, 10, -2 }, { 60369, 10, -4 }, { 581, 10, -2 }, { 49631, 10, -4 }, { -81, 10, -2 }, { 681, 10, -2 }, { -519, 10, -2 }, { -519, 10, -2 }, { 762, 10, -2 }, { 519, 10, -2 }, { -681, 10, -2 }, { -681, 10, -2 }, { 681, 10, -2 }, { -762, 10, -2 } }, style { annotation { aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 10, 10, 11, 11, 12, 13, 15, 15, 18, 21, 22, 23, 26, 28, 28, 29, 30, 31, 32, 33, 34, 35 }, aid2 { 26, 33, 5, 12, 13, 18, 21, 16, 17, 16, 17, 22, 23, 24, 24, 29, 30, 31, 32, 34, 35, 36, 36, 37, 37 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 705, 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 7 }, { 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 2 }, { 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 12 }, { 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 '00000371E07B38000000000000000000000000000000000000003C60 C100000000000001D400001E00100800000C2CE19A063FFE93C81600A802B6F76C008288293522 2009D8A1BE6CD88E26F2C4BDBB877928ECD013D8E9A79CC8E08E20000040000000004000008000 000000000000000000'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 "(2S)-2-(3-benzoylanilino)-3-[4-[2-[methyl(2-pyridyl)amino] ethoxy]phenyl]propanoic acid" }, { 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 "(2S)-2-(3-benzoylanilino)-3-[4-[2-[methyl(2-pyridinyl)amin o]ethoxy]phenyl]propanoic acid" }, { 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 "(2S)-2-(3-benzoylanilino)-3-[4-[2-[methyl(pyridin-2 -yl)amino]ethoxy]phenyl]propanoic acid" }, { 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 "(2S)-2-(3-benzoylanilino)-3-[4-[2-[methyl(pyridin-2-yl)ami no]ethoxy]phenyl]propanoic acid" }, { 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 "(2S)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[ [3-(phenylcarbonyl)phenyl]amino]propanoic acid" }, { 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 "(2S)-2-(3-benzoylanilino)-3-[4-[2-[methyl(2-pyridyl)amino] ethoxy]phenyl]propionic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C30H29N3O4/c1-33(28-12-5-6-17-31-28)18-19-37-26-1 5-13-22(14-16-26)20-27(30(35)36)32-25-11-7-10-24(21-25)29(34)23-8-3-2-4-9-23/h 2-17,21,27,32H,18-20H2,1H3,(H,35,36)/t27-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CWMLQXYKJASBDZ-MHZLTWQESA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 59, 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 "495.21580641" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C30H29N3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "495.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(CCOC1=CC=C(C=C1)CC(C(=O)O)NC2=CC=CC(=C2)C(=O)C3=CC=CC=C 3)C4=CC=CC=N4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(CCOC1=CC=C(C=C1)C[C@@H](C(=O)O)NC2=CC=CC(=C2)C(=O)C3=CC =CC=C3)C4=CC=CC=N4" }, { 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 { 918, 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 "495.21580641" } }, count { heavy-atom 37, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }