PC-Compounds ::= { { id { id cid 44454095 }, 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 }, element { s, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 11, 11, 12, 12, 13, 14, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 23, 24, 25, 25, 25 }, aid2 { 20, 23, 15, 24, 7, 15, 28, 10, 36, 37, 16, 24, 39, 9, 10, 9, 11, 12, 26, 13, 19, 20, 13, 27, 29, 15, 17, 18, 21, 22, 21, 30, 22, 31, 23, 32, 35, 33, 34, 38, 25, 40, 41, 42 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, double, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 75837, 10, -4 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 61056, 10, -4 }, { 69146, 10, -4 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 70837, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 5672, 10, -3 }, { 4269, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 6538, 10, -3 }, { 56448, 10, -4 }, { 3732, 10, -3 }, { 6538, 10, -3 }, { 70435, 10, -4 }, { 2, 10, 0 }, { 25369, 10, -4 }, { 73359, 10, -4 }, { 45981, 10, -4 }, { 6621, 10, -3 }, { 6001, 10, -3 }, { 5381, 10, -3 } }, y { { -42352, 10, -4 }, { -8988, 10, -4 }, { 36012, 10, -4 }, { -8988, 10, -4 }, { -18988, 10, -4 }, { 36012, 10, -4 }, { -18988, 10, -4 }, { -33988, 10, -4 }, { -23988, 10, -4 }, { -23988, 10, -4 }, { -38988, 10, -4 }, { -38988, 10, -4 }, { -33988, 10, -4 }, { 6012, 10, -4 }, { -3988, 10, -4 }, { 26012, 10, -4 }, { 11012, 10, -4 }, { 11012, 10, -4 }, { -48933, 10, -4 }, { -3492, 10, -3 }, { 21012, 10, -4 }, { 21012, 10, -4 }, { -51012, 10, -4 }, { 41012, 10, -4 }, { 51012, 10, -4 }, { -20888, 10, -4 }, { -45188, 10, -4 }, { -5888, 10, -4 }, { -37088, 10, -4 }, { 7912, 10, -4 }, { 7912, 10, -4 }, { -53082, 10, -4 }, { 24112, 10, -4 }, { 24112, 10, -4 }, { -28856, 10, -4 }, { -22088, 10, -4 }, { -12788, 10, -4 }, { -56676, 10, -4 }, { 39112, 10, -4 }, { 51012, 10, -4 }, { 57212, 10, -4 }, { 51012, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 8, 8, 10, 11, 11, 12, 14, 14, 16, 16, 17, 18, 19 }, aid2 { 20, 23, 9, 10, 9, 12, 13, 19, 20, 13, 17, 18, 21, 22, 21, 22, 23 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 479, 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 4 }, { 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 3 }, { 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 4 }, { 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 '00000371E07B30004000000000000000000000000001200000003060 0000000000000001D000001E04100000000C0885D800B2C182C000088C0225525000830080250A 104888190074C8086032E09591942108609400E8C9871889C09E88000040000000201000008000 000040000000000000'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 "4-acetamido-N-[2-amino-5-(3-thienyl)phenyl]benzamide" }, { 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 "4-acetamido-N-[2-amino-5-(3-thiophenyl)phenyl]benzamide" }, { 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 "4-acetamido-N-(2-amino-5-thiophen-3-ylphenyl)benzam ide" }, { 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 "4-acetamido-N-(2-amino-5-thiophen-3-ylphenyl)benzamide" }, { 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 "4-acetamido-N-(2-azanyl-5-thiophen-3-yl-phenyl)benzamide" }, { 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 "4-acetamido-N-[2-amino-5-(3-thienyl)phenyl]benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H17N3O2S/c1-12(23)21-16-5-2-13(3-6-16)19(24)22 -18-10-14(4-7-17(18)20)15-8-9-25-11-15/h2-11H,20H2,1H3,(H,21,23)(H,22,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FCJSXPHWIKTARV-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 26, 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 "351.10414797" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H17N3O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "351.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)NC1=CC=C(C=C1)C(=O)NC2=C(C=CC(=C2)C3=CSC=C3)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)NC1=CC=C(C=C1)C(=O)NC2=C(C=CC(=C2)C3=CSC=C3)N" }, { 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 { 113, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "351.10414797" } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }