PC-Compounds ::= { { id { id cid 6957673 }, 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, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29 }, aid2 { 11, 14, 19, 49, 30, 50, 30, 8, 14, 34, 11, 15, 37, 9, 11, 31, 10, 32, 33, 12, 13, 16, 35, 17, 36, 18, 20, 21, 19, 38, 19, 39, 22, 23, 24, 40, 25, 41, 27, 42, 28, 43, 26, 44, 26, 45, 30, 29, 46, 29, 47, 48 }, order { double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 6, top 9, bottom 11, below 31, 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 }, conformers { { x { { 45981, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 45981, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 23291, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 57932, 10, -4 }, { 71962, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 71962, 10, -4 }, { 85991, 10, -4 }, { 85991, 10, -4 }, { 23291, 10, -4 }, { 2, 10, 0 } }, y { { -595, 10, -3 }, { -95, 10, -3 }, { 5405, 10, -3 }, { -5095, 10, -3 }, { -5095, 10, -3 }, { 1405, 10, -3 }, { -595, 10, -3 }, { 905, 10, -3 }, { 1405, 10, -3 }, { 2405, 10, -3 }, { -95, 10, -3 }, { 2905, 10, -3 }, { 2905, 10, -3 }, { 905, 10, -3 }, { -1595, 10, -3 }, { 3905, 10, -3 }, { 3905, 10, -3 }, { 1405, 10, -3 }, { 4405, 10, -3 }, { -2095, 10, -3 }, { -2095, 10, -3 }, { 2405, 10, -3 }, { 905, 10, -3 }, { -3095, 10, -3 }, { -3095, 10, -3 }, { -3595, 10, -3 }, { 2905, 10, -3 }, { 1405, 10, -3 }, { 2405, 10, -3 }, { -4595, 10, -3 }, { 1525, 10, -3 }, { 15127, 10, -4 }, { 8224, 10, -4 }, { 2025, 10, -3 }, { 2595, 10, -3 }, { 2595, 10, -3 }, { -285, 10, -3 }, { 4215, 10, -3 }, { 4215, 10, -3 }, { -1785, 10, -3 }, { -1785, 10, -3 }, { 2715, 10, -3 }, { 285, 10, -3 }, { -3405, 10, -3 }, { -3405, 10, -3 }, { 3525, 10, -3 }, { 1095, 10, -3 }, { 2715, 10, -3 }, { 5715, 10, -3 }, { -5715, 10, -3 } }, style { annotation { wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 10, 10, 12, 13, 15, 15, 16, 17, 18, 18, 20, 21, 22, 23, 24, 25, 27, 28 }, aid2 { 6, 12, 13, 16, 17, 20, 21, 19, 19, 22, 23, 24, 25, 27, 28, 26, 26, 29, 29 } } } } } }, 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 { 588, 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 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 4 }, { 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 7 }, { 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 '00000371E07B38000000000000000000000000000000000000003060 C0000000000000015000001E00100800000C2CC1980430CE82C00200880225D258008200002522 000888818E6CC8086632C295B394710864D611C8D98798D9A39E28000000000000005000000000 000000000000000000'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 "4-[[(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]be nzoic 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 "4-[[(2S)-2-benzamido-3-(4-hydroxyphenyl)-1-oxopropyl]amino ]benzoic 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 "4-[[(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoyl]a mino]benzoic 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 "4-[[(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]be nzoic 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 "4-[[(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]be nzoic 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 "4-[[(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]be nzoic 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/C23H20N2O5/c26-19-12-6-15(7-13-19)14-20(25-21(27) 16-4-2-1-3-5-16)22(28)24-18-10-8-17(9-11-18)23(29)30/h1-13,20,26H,14H2,(H,24,2 8)(H,25,27)(H,29,30)/t20-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "SPPTWHFVYKCNNK-FQEVSTJZSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 33, 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 "404.13722174" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H20N2O5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "404.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC3=CC=C(C=C3)C( =O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)NC3=CC=C(C= C3)C(=O)O" }, { 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 { 116, 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 "404.13722174" } }, count { heavy-atom 30, 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 } } }