PC-Compounds ::= { { id { id cid 56588242 }, 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 }, element { o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 10, 10, 11, 12, 12, 13, 13, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23 }, aid2 { 11, 15, 7, 9, 24, 9, 27, 28, 15, 36, 37, 7, 8, 10, 11, 9, 15, 13, 14, 12, 18, 19, 16, 25, 17, 26, 20, 29, 20, 30, 21, 31, 22, 32, 33, 23, 34, 23, 35, 38 }, order { double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 42294, 10, -4 }, { 81654, 10, -4 }, { 56974, 10, -4 }, { 72852, 10, -4 }, { 87006, 10, -4 }, { 61974, 10, -4 }, { 53884, 10, -4 }, { 70064, 10, -4 }, { 66974, 10, -4 }, { 61974, 10, -4 }, { 44374, 10, -4 }, { 36942, 10, -4 }, { 53314, 10, -4 }, { 70634, 10, -4 }, { 79575, 10, -4 }, { 53314, 10, -4 }, { 70634, 10, -4 }, { 39021, 10, -4 }, { 27431, 10, -4 }, { 61974, 10, -4 }, { 3159, 10, -3 }, { 2, 10, 0 }, { 22079, 10, -4 }, { 5333, 10, -3 }, { 47945, 10, -4 }, { 76004, 10, -4 }, { 7033, 10, -3 }, { 79018, 10, -4 }, { 47945, 10, -4 }, { 76004, 10, -4 }, { 44918, 10, -4 }, { 26142, 10, -4 }, { 61974, 10, -4 }, { 32879, 10, -4 }, { 14103, 10, -4 }, { 92903, 10, -4 }, { 85717, 10, -4 }, { 17472, 10, -4 } }, y { { -6565, 10, -4 }, { -6565, 10, -4 }, { 15817, 10, -4 }, { 23907, 10, -4 }, { 9908, 10, -4 }, { 429, 10, -4 }, { 6307, 10, -4 }, { 6307, 10, -4 }, { 15817, 10, -4 }, { -9571, 10, -4 }, { 3216, 10, -4 }, { 9908, 10, -4 }, { -14571, 10, -4 }, { -14571, 10, -4 }, { 3216, 10, -4 }, { -24571, 10, -4 }, { -24571, 10, -4 }, { 19689, 10, -4 }, { 6818, 10, -4 }, { -29571, 10, -4 }, { 2638, 10, -3 }, { 13509, 10, -4 }, { 2329, 10, -3 }, { 20833, 10, -4 }, { -11471, 10, -4 }, { -11471, 10, -4 }, { 29571, 10, -4 }, { 23259, 10, -4 }, { -27671, 10, -4 }, { -27671, 10, -4 }, { 21605, 10, -4 }, { 753, 10, -4 }, { -35771, 10, -4 }, { 32445, 10, -4 }, { 11593, 10, -4 }, { 7992, 10, -4 }, { 15972, 10, -4 }, { 27439, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 6, 6, 8, 10, 10, 12, 12, 13, 14, 16, 17, 18, 19, 21, 22 }, aid2 { 7, 9, 7, 8, 9, 13, 14, 18, 19, 16, 17, 20, 20, 21, 22, 23, 23 } } } } } }, 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 { 442, 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 3 }, { 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 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 "2021.10.14" }, value binary '00000371C07B30000000000000000000000000000001600000003060 0000000000000001D000001E00100000000C0C819E0031B092C99000A803A7727400828029A700 20089921A044D888207AC0D5B1842188608002C8C9E71C8BC0AE80000000000000000000000000 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 "2-amino-5-benzoyl-4-phenyl-1H-pyrrole-3-carboxamide" }, { 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 "2-amino-5-benzoyl-4-phenyl-1H-pyrrole-3-carboxamide" }, { 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 "2-amino-5-benzoyl-4-phenyl-1H-pyrrole-3-carboxamide" }, { 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 "2-amino-5-benzoyl-4-phenyl-1H-pyrrole-3-carboxamide" }, { 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 "2-azanyl-4-phenyl-5-(phenylcarbonyl)-1H-pyrrole-3-carboxam ide" }, { 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 "2-amino-5-benzoyl-4-phenyl-1H-pyrrole-3-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C18H15N3O2/c19-17-14(18(20)23)13(11-7-3-1-4-8-11) 15(21-17)16(22)12-9-5-2-6-10-12/h1-10,21H,19H2,(H2,20,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "BXOLCIAGGSFUHU-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 31, 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 "305.116426730" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H15N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "305.3" }, { 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)C2=C(NC(=C2C(=O)N)N)C(=O)C3=CC=CC=C3" }, { 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)C2=C(NC(=C2C(=O)N)N)C(=O)C3=CC=CC=C3" }, { 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 { 102, 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 "305.116426730" } }, count { heavy-atom 23, 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 } } }