PC-Compounds ::= { { id { id cid 10553354 }, 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 { 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 33, 33, 33, 34, 34, 35, 35, 36, 36, 37 }, aid2 { 12, 57, 21, 28, 15, 60, 15, 8, 10, 41, 27, 32, 33, 32, 36, 9, 15, 38, 13, 39, 40, 11, 16, 12, 17, 14, 42, 18, 19, 25, 26, 20, 43, 22, 44, 23, 45, 24, 46, 22, 47, 23, 24, 48, 49, 50, 29, 51, 30, 52, 28, 53, 54, 55, 56, 31, 58, 31, 59, 61, 34, 62, 63, 64, 35, 65, 37, 66, 37, 67, 68 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 15, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 11, bottom 14, below 42, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, conformers { { x { { 132583, 10, -4 }, { 71962, 10, -4 }, { 106603, 10, -4 }, { 123923, 10, -4 }, { 123923, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 132583, 10, -4 }, { 141244, 10, -4 }, { 141244, 10, -4 }, { 97942, 10, -4 }, { 149904, 10, -4 }, { 115263, 10, -4 }, { 132583, 10, -4 }, { 149904, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 141244, 10, -4 }, { 80622, 10, -4 }, { 149904, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 158564, 10, -4 }, { 149904, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 167224, 10, -4 }, { 158564, 10, -4 }, { 167224, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 120632, 10, -4 }, { 110588, 10, -4 }, { 102617, 10, -4 }, { 123923, 10, -4 }, { 135874, 10, -4 }, { 127214, 10, -4 }, { 155273, 10, -4 }, { 103312, 10, -4 }, { 89282, 10, -4 }, { 141244, 10, -4 }, { 155273, 10, -4 }, { 89282, 10, -4 }, { 75252, 10, -4 }, { 158564, 10, -4 }, { 144534, 10, -4 }, { 50656, 10, -4 }, { 58626, 10, -4 }, { 67287, 10, -4 }, { 59316, 10, -4 }, { 132583, 10, -4 }, { 172594, 10, -4 }, { 158564, 10, -4 }, { 106603, 10, -4 }, { 172594, 10, -4 }, { 52181, 10, -4 }, { 45981, 10, -4 }, { 39781, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 } }, y { { 175, 10, -2 }, { -175, 10, -2 }, { -175, 10, -2 }, { -175, 10, -2 }, { 25, 10, -2 }, { -125, 10, -2 }, { -275, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { 125, 10, -2 }, { -25, 10, -2 }, { 175, 10, -2 }, { -125, 10, -2 }, { -125, 10, -2 }, { -25, 10, -2 }, { -125, 10, -2 }, { 25, 10, -2 }, { -175, 10, -2 }, { -125, 10, -2 }, { -125, 10, -2 }, { -175, 10, -2 }, { -25, 10, -2 }, { 125, 10, -2 }, { 275, 10, -2 }, { -175, 10, -2 }, { -125, 10, -2 }, { 175, 10, -2 }, { 325, 10, -2 }, { 275, 10, -2 }, { -175, 10, -2 }, { -25, 10, -2 }, { -125, 10, -2 }, { -175, 10, -2 }, { -325, 10, -2 }, { -275, 10, -2 }, { -56, 10, -2 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { 87, 10, -2 }, { 94, 10, -2 }, { -156, 10, -2 }, { 6, 10, -2 }, { -156, 10, -2 }, { 87, 10, -2 }, { -237, 10, -2 }, { -156, 10, -2 }, { -237, 10, -2 }, { 6, 10, -2 }, { 63, 10, -2 }, { 306, 10, -2 }, { -2225, 10, -3 }, { -2225, 10, -3 }, { -7751, 10, -4 }, { -7751, 10, -4 }, { 237, 10, -2 }, { 144, 10, -2 }, { 387, 10, -2 }, { -237, 10, -2 }, { 306, 10, -2 }, { -25, 10, -2 }, { 37, 10, -2 }, { -25, 10, -2 }, { -63, 10, -2 }, { -144, 10, -2 }, { -387, 10, -2 }, { -306, 10, -2 } }, style { annotation { aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, wavy, 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, 12, 13, 13, 14, 14, 16, 17, 18, 19, 20, 21, 21, 25, 26, 29, 30, 32, 34, 35, 36 }, aid2 { 32, 36, 5, 11, 16, 17, 1, 18, 19, 25, 26, 20, 22, 23, 24, 22, 23, 24, 29, 30, 31, 31, 34, 35, 37, 37 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 665, 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 3 }, { 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 12 }, { 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 C100000000000001D400001E00100800000C3CE19A063FFE93C81600A80236F76C008288293122 2009D8A1BE6C988E36F2C4B9BB877828EED013D8F82798C8E08E20000000000200004000000000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2S)-2-[2-[hydroxy(phenyl)methyl]anilino]-3-[4-[2-[methyl( 2-pyridyl)amino]ethoxy]phenyl]propanoic acid" }, { 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 "(2S)-2-[2-[hydroxy(phenyl)methyl]anilino]-3-[4-[2-[methyl( 2-pyridinyl)amino]ethoxy]phenyl]propanoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2S)-2-[2-[hydroxy(phenyl)methyl]anilino]-3-[4-[2-[ methyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2S)-2-[2-[hydroxy(phenyl)methyl]anilino]-3-[4-[2-[methyl( pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2S)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[ [2-[oxidanyl(phenyl)methyl]phenyl]amino]propanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2S)-2-[2-[hydroxy(phenyl)methyl]anilino]-3-[4-[2-[methyl( 2-pyridyl)amino]ethoxy]phenyl]propionic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C30H31N3O4/c1-33(28-13-7-8-18-31-28)19-20-37-24-1 6-14-22(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/h 2-18,27,29,32,34H,19-21H2,1H3,(H,35,36)/t27-,29?/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "YQQOGGKMMZWNAV-BVOOQYFDSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, 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 "497.23145648" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C30H31N3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "497.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CN(CCOC1=CC=C(C=C1)CC(C(=O)O)NC2=CC=CC=C2C(C3=CC=CC=C3)O)C 4=CC=CC=N4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CN(CCOC1=CC=C(C=C1)C[C@@H](C(=O)O)NC2=CC=CC=C2C(C3=CC=CC=C 3)O)C4=CC=CC=N4" }, { 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 { 949, 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 "497.23145648" } }, count { heavy-atom 37, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }