PC-Compounds ::= { { id { id cid 56972174 }, 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, 67, 68 }, element { cl, 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, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 27, 27, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 37, 37, 38 }, aid2 { 68, 17, 22, 15, 58, 15, 24, 9, 12, 42, 21, 28, 29, 28, 37, 10, 15, 39, 11, 40, 41, 13, 14, 16, 20, 18, 43, 19, 44, 23, 24, 18, 19, 45, 46, 25, 47, 22, 48, 49, 50, 51, 26, 52, 27, 26, 53, 54, 30, 31, 32, 55, 56, 57, 33, 59, 34, 60, 35, 61, 36, 62, 36, 63, 38, 64, 65, 38, 66, 67 }, order { single, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 6, top 10, bottom 15, below 39, 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, 67, 68 }, conformers { { x { { 60991, 10, -4 }, { 91972, 10, -4 }, { 74651, 10, -4 }, { 65991, 10, -4 }, { 3135, 10, -3 }, { 48671, 10, -4 }, { 100632, 10, -4 }, { 109292, 10, -4 }, { 57331, 10, -4 }, { 57331, 10, -4 }, { 65991, 10, -4 }, { 48671, 10, -4 }, { 65991, 10, -4 }, { 74651, 10, -4 }, { 65991, 10, -4 }, { 4001, 10, -3 }, { 83312, 10, -4 }, { 74651, 10, -4 }, { 83312, 10, -4 }, { 57331, 10, -4 }, { 100632, 10, -4 }, { 91972, 10, -4 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 57331, 10, -4 }, { 48671, 10, -4 }, { 2269, 10, -3 }, { 109292, 10, -4 }, { 91972, 10, -4 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 117953, 10, -4 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 126613, 10, -4 }, { 5369, 10, -4 }, { 117953, 10, -4 }, { 126613, 10, -4 }, { 57331, 10, -4 }, { 5521, 10, -3 }, { 51225, 10, -4 }, { 43301, 10, -4 }, { 60622, 10, -4 }, { 74651, 10, -4 }, { 74651, 10, -4 }, { 88681, 10, -4 }, { 627, 10, -2 }, { 102753, 10, -4 }, { 106738, 10, -4 }, { 89851, 10, -4 }, { 85866, 10, -4 }, { 34641, 10, -4 }, { 627, 10, -2 }, { 48671, 10, -4 }, { 95072, 10, -4 }, { 86602, 10, -4 }, { 88872, 10, -4 }, { 80021, 10, -4 }, { 28059, 10, -4 }, { 1403, 10, -3 }, { 117953, 10, -4 }, { 1403, 10, -3 }, { 0, 10, 0 }, { 131982, 10, -4 }, { 0, 10, 0 }, { 117953, 10, -4 }, { 131982, 10, -4 }, { 70991, 10, -4 } }, y { { 0, 10, 0 }, { 962, 10, -2 }, { 662, 10, -2 }, { 512, 10, -2 }, { 612, 10, -2 }, { 612, 10, -2 }, { 1212, 10, -2 }, { 1362, 10, -2 }, { 662, 10, -2 }, { 762, 10, -2 }, { 812, 10, -2 }, { 512, 10, -2 }, { 912, 10, -2 }, { 762, 10, -2 }, { 612, 10, -2 }, { 462, 10, -2 }, { 912, 10, -2 }, { 962, 10, -2 }, { 812, 10, -2 }, { 462, 10, -2 }, { 1112, 10, -2 }, { 1062, 10, -2 }, { 362, 10, -2 }, { 512, 10, -2 }, { 362, 10, -2 }, { 312, 10, -2 }, { 462, 10, -2 }, { 1262, 10, -2 }, { 1262, 10, -2 }, { 362, 10, -2 }, { 512, 10, -2 }, { 1212, 10, -2 }, { 312, 10, -2 }, { 462, 10, -2 }, { 1262, 10, -2 }, { 362, 10, -2 }, { 1412, 10, -2 }, { 1362, 10, -2 }, { 6, 10, 0 }, { 82026, 10, -4 }, { 75123, 10, -4 }, { 643, 10, -2 }, { 943, 10, -2 }, { 7, 10, 0 }, { 1024, 10, -2 }, { 781, 10, -2 }, { 493, 10, -2 }, { 105374, 10, -4 }, { 112277, 10, -4 }, { 112026, 10, -4 }, { 105123, 10, -4 }, { 331, 10, -2 }, { 331, 10, -2 }, { 25, 10, -1 }, { 131569, 10, -4 }, { 1293, 10, -2 }, { 120831, 10, -4 }, { 631, 10, -2 }, { 331, 10, -2 }, { 574, 10, -2 }, { 115, 10, -1 }, { 25, 10, -1 }, { 493, 10, -2 }, { 1231, 10, -2 }, { 331, 10, -2 }, { 1474, 10, -2 }, { 1393, 10, -2 }, { 0, 10, 0 } }, 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 { 8, 8, 9, 11, 11, 12, 12, 13, 14, 16, 17, 17, 20, 23, 25, 27, 27, 28, 30, 31, 32, 33, 34, 35, 37 }, aid2 { 28, 37, 6, 13, 14, 16, 20, 18, 19, 23, 18, 19, 25, 26, 26, 30, 31, 32, 33, 34, 35, 36, 36, 38, 38 } } } } } }, 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 { 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 "2021.10.14" }, 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 "2021.10.14" }, value ival 3 }, { 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 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 "2021.10.14" }, value binary '00000371E07B38000400000000000000000000000000000000003C60 C100000000000001D400001E00100800000C2CE19A063FFE93C81600A802B6F76C008288293522 2009D8A1BE6CD88E26FAC4BDBB8779A8ECD013D8E9E798C8E08E20000000000200004000000000 040000000000000000'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 "(2S)-2-(2-benzoylanilino)-3-[4-[2-[methyl(2-pyridyl)amino] ethoxy]phenyl]propanoic acid;hydrochloride" }, { 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 "(2S)-2-(2-benzoylanilino)-3-[4-[2-[methyl(2-pyridinyl)amin o]ethoxy]phenyl]propanoic acid;hydrochloride" }, { 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 "(2S)-2-(2-benzoylanilino)-3-[4-[2-[methyl(pyridin-2 -yl)amino]ethoxy]phenyl]propanoic acid;hydrochloride" }, { 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 "(2S)-2-(2-benzoylanilino)-3-[4-[2-[methyl(pyridin-2-yl)ami no]ethoxy]phenyl]propanoic acid;hydrochloride" }, { 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 "(2S)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[ [2-(phenylcarbonyl)phenyl]amino]propanoic acid;hydrochloride" }, { 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 "(2S)-2-(2-benzoylanilino)-3-[4-[2-[methyl(2-pyridyl)amino] ethoxy]phenyl]propionic acid;hydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C30H29N3O4.ClH/c1-33(28-13-7-8-18-31-28)19-20-37- 24-16-14-22(15-17-24)21-27(30(35)36)32-26-12-6-5-11-25(26)29(34)23-9-3-2-4-10- 23;/h2-18,27,32H,19-21H2,1H3,(H,35,36);1H/t27-;/m0./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "KXNKIKXTGRMLEY-YCBFMBTMSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "531.1924841" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C30H30ClN3O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "532.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN(CCOC1=CC=C(C=C1)CC(C(=O)O)NC2=CC=CC=C2C(=O)C3=CC=CC=C3) C4=CC=CC=N4.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN(CCOC1=CC=C(C=C1)C[C@@H](C(=O)O)NC2=CC=CC=C2C(=O)C3=CC=C C=C3)C4=CC=CC=N4.Cl" }, { 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 { 918, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "531.1924841" } }, count { heavy-atom 38, 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 2, tautomers 5 } } }