PC-Compounds ::= { { id { id cid 69126523 }, 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, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80 }, element { 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, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 25, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 33, 34, 34, 35, 36, 36, 37, 37, 38, 39, 39, 40, 40, 41, 41, 42, 42, 43 }, aid2 { 15, 19, 13, 26, 73, 26, 31, 9, 10, 13, 11, 20, 59, 33, 38, 14, 44, 45, 15, 46, 47, 12, 26, 48, 17, 49, 50, 16, 23, 51, 52, 53, 54, 18, 55, 56, 21, 22, 27, 57, 58, 24, 25, 28, 29, 24, 60, 25, 61, 62, 63, 64, 65, 66, 32, 33, 30, 31, 34, 67, 35, 68, 36, 37, 69, 70, 35, 71, 72, 39, 40, 38, 74, 75, 41, 76, 42, 77, 43, 78, 43, 79, 80 }, order { single, single, double, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 11, above 7, top 12, bottom 26, below 48, 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, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80 }, conformers { { x { { 106603, 10, -4 }, { 132583, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 115263, 10, -4 }, { 63301, 10, -4 }, { 141244, 10, -4 }, { 106603, 10, -4 }, { 115263, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 123923, 10, -4 }, { 106603, 10, -4 }, { 106603, 10, -4 }, { 123923, 10, -4 }, { 80622, 10, -4 }, { 132583, 10, -4 }, { 97942, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 132583, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 123923, 10, -4 }, { 141244, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 123923, 10, -4 }, { 132583, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 100497, 10, -4 }, { 104482, 10, -4 }, { 117383, 10, -4 }, { 121369, 10, -4 }, { 66592, 10, -4 }, { 69841, 10, -4 }, { 65856, 10, -4 }, { 112708, 10, -4 }, { 108723, 10, -4 }, { 104482, 10, -4 }, { 100497, 10, -4 }, { 121803, 10, -4 }, { 117817, 10, -4 }, { 134704, 10, -4 }, { 138689, 10, -4 }, { 57932, 10, -4 }, { 75252, 10, -4 }, { 89282, 10, -4 }, { 101042, 10, -4 }, { 92573, 10, -4 }, { 94842, 10, -4 }, { 89282, 10, -4 }, { 103312, 10, -4 }, { 77331, 10, -4 }, { 49272, 10, -4 }, { 118554, 10, -4 }, { 146613, 10, -4 }, { 77331, 10, -4 }, { 63301, 10, -4 }, { 94651, 10, -4 }, { 118554, 10, -4 }, { 132583, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { -5, 10, -1 }, { 2, 10, 0 }, { -35, 10, -1 }, { -5, 10, 0 }, { -4, 10, 0 }, { 2, 10, 0 }, { -4, 10, 0 }, { 65, 10, -1 }, { 25, 10, -1 }, { 1, 10, 0 }, { -35, 10, -1 }, { -25, 10, -1 }, { 25, 10, -1 }, { 35, 10, -1 }, { 5, 10, -1 }, { 35, 10, -1 }, { -2, 10, 0 }, { 4, 10, 0 }, { -1, 10, 0 }, { -5, 10, 0 }, { -1, 10, 0 }, { -25, 10, -1 }, { 4, 10, 0 }, { -5, 10, -1 }, { -2, 10, 0 }, { -4, 10, 0 }, { 5, 10, 0 }, { -55, 10, -1 }, { -55, 10, -1 }, { -65, 10, -1 }, { -5, 10, 0 }, { 55, 10, -1 }, { 55, 10, -1 }, { -65, 10, -1 }, { -7, 10, 0 }, { -55, 10, -1 }, { 65, 10, -1 }, { 7, 10, 0 }, { -65, 10, -1 }, { -5, 10, 0 }, { -7, 10, 0 }, { -55, 10, -1 }, { -65, 10, -1 }, { 26077, 10, -4 }, { 19174, 10, -4 }, { 4174, 10, -4 }, { 11077, 10, -4 }, { -319, 10, -2 }, { -19174, 10, -4 }, { -26077, 10, -4 }, { 33923, 10, -4 }, { 40826, 10, -4 }, { 10826, 10, -4 }, { 3923, 10, -4 }, { 40826, 10, -4 }, { 33923, 10, -4 }, { 34174, 10, -4 }, { 41077, 10, -4 }, { -369, 10, -2 }, { -69, 10, -2 }, { -312, 10, -2 }, { 45369, 10, -4 }, { 431, 10, -2 }, { 34631, 10, -4 }, { 12, 10, -2 }, { -231, 10, -2 }, { -519, 10, -2 }, { -681, 10, -2 }, { 519, 10, -2 }, { 519, 10, -2 }, { -681, 10, -2 }, { -762, 10, -2 }, { -381, 10, -2 }, { 681, 10, -2 }, { 762, 10, -2 }, { -681, 10, -2 }, { -438, 10, -2 }, { -762, 10, -2 }, { -519, 10, -2 }, { -681, 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 { 8, 8, 11, 17, 17, 19, 19, 20, 20, 21, 22, 27, 27, 28, 29, 30, 32, 34, 36, 36, 37, 39, 40, 41, 42 }, aid2 { 33, 38, 7, 21, 22, 24, 25, 28, 29, 24, 25, 32, 33, 30, 34, 35, 37, 35, 39, 40, 38, 41, 42, 43, 43 } } } } } }, 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 { 854, 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 2 }, { 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 16 }, { 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 '00000371F07F38000000000000000000000000000000000000003C60 C100000000000001D400001E00100800000C2CE19A063ECE93C81600A802B5F75C008288203522 2008D8A1BE6CD80E26FAC4B5BB8779A8E4D611D8E9C798C9E08E20000000000200004000000000 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-[propyl-[3-(3-pyridyl)pr opanoyl]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 "2021.10.14" }, value sval "(2S)-2-(2-benzoylanilino)-3-[4-[2-[[1-oxo-3-(3-pyridinyl)p ropyl]-propylamino]ethoxy]phenyl]propanoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(2S)-2-(2-benzoylanilino)-3-[4-[2-[propyl(3-pyridin -3-ylpropanoyl)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 "2021.10.14" }, value sval "(2S)-2-(2-benzoylanilino)-3-[4-[2-[propyl(3-pyridin-3-ylpr opanoyl)amino]ethoxy]phenyl]propanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(2S)-2-[[2-(phenylcarbonyl)phenyl]amino]-3-[4-[2-[propyl(3 -pyridin-3-ylpropanoyl)amino]ethoxy]phenyl]propanoic acid" }, { 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-[propyl-[3-(3-pyridyl)pr opanoyl]amino]ethoxy]phenyl]propionic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C35H37N3O5/c1-2-21-38(33(39)19-16-27-9-8-20-36-25 -27)22-23-43-29-17-14-26(15-18-29)24-32(35(41)42)37-31-13-7-6-12-30(31)34(40)2 8-10-4-3-5-11-28/h3-15,17-18,20,25,32,37H,2,16,19,21-24H2,1H3,(H,41,42)/t32-/m 0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "RUVGIOPMODJWSO-YTTGMZPUSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 66, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "579.27332129" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C35H37N3O5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "579.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCN(CCOC1=CC=C(C=C1)CC(C(=O)O)NC2=CC=CC=C2C(=O)C3=CC=CC=C 3)C(=O)CCC4=CN=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCN(CCOC1=CC=C(C=C1)C[C@@H](C(=O)O)NC2=CC=CC=C2C(=O)C3=CC =CC=C3)C(=O)CCC4=CN=CC=C4" }, { 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 { 109, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "579.27332129" } }, count { heavy-atom 43, 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 } } }