PC-Compounds ::= { { id { id cid 56588227 }, 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 }, element { 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, h, h, 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, 7, 8, 9, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 15, 17, 8, 10, 28, 10, 34, 35, 17, 40, 41, 7, 8, 9, 11, 13, 15, 10, 17, 12, 29, 14, 19, 16, 30, 16, 20, 18, 31, 23, 24, 21, 32, 22, 33, 22, 36, 37, 25, 38, 26, 39, 27, 42, 27, 43, 44 }, order { double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, double, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, double, 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, 39, 40, 41, 42, 43, 44 }, conformers { { x { { 65313, 10, -4 }, { 45633, 10, -4 }, { 3859, 10, -3 }, { 23644, 10, -4 }, { 28691, 10, -4 }, { 49416, 10, -4 }, { 58076, 10, -4 }, { 48371, 10, -4 }, { 40281, 10, -4 }, { 3359, 10, -3 }, { 66737, 10, -4 }, { 75397, 10, -4 }, { 58076, 10, -4 }, { 75397, 10, -4 }, { 55802, 10, -4 }, { 66737, 10, -4 }, { 38202, 10, -4 }, { 53723, 10, -4 }, { 84336, 10, -4 }, { 84336, 10, -4 }, { 93397, 10, -4 }, { 93397, 10, -4 }, { 44213, 10, -4 }, { 61155, 10, -4 }, { 42134, 10, -4 }, { 59076, 10, -4 }, { 49565, 10, -4 }, { 36068, 10, -4 }, { 66737, 10, -4 }, { 52707, 10, -4 }, { 66737, 10, -4 }, { 84265, 10, -4 }, { 84265, 10, -4 }, { 2, 10, 0 }, { 21122, 10, -4 }, { 98754, 10, -4 }, { 98754, 10, -4 }, { 39605, 10, -4 }, { 67051, 10, -4 }, { 27402, 10, -4 }, { 24084, 10, -4 }, { 36237, 10, -4 }, { 63683, 10, -4 }, { 48276, 10, -4 } }, y { { -2058, 10, -4 }, { 32029, 10, -4 }, { -536, 10, -4 }, { 917, 10, -3 }, { 28428, 10, -4 }, { 11489, 10, -4 }, { 16489, 10, -4 }, { 1543, 10, -4 }, { 15556, 10, -4 }, { 8125, 10, -4 }, { 11489, 10, -4 }, { 16489, 10, -4 }, { 26489, 10, -4 }, { 26489, 10, -4 }, { -5148, 10, -4 }, { 31489, 10, -4 }, { 25338, 10, -4 }, { -14929, 10, -4 }, { 11142, 10, -4 }, { 31835, 10, -4 }, { 16281, 10, -4 }, { 26697, 10, -4 }, { -1802, 10, -3 }, { -21621, 10, -4 }, { -27801, 10, -4 }, { -31402, 10, -4 }, { -34492, 10, -4 }, { -62, 10, -2 }, { 5289, 10, -4 }, { 29589, 10, -4 }, { 37689, 10, -4 }, { 4943, 10, -4 }, { 38035, 10, -4 }, { 4154, 10, -4 }, { 14834, 10, -4 }, { 1316, 10, -3 }, { 29818, 10, -4 }, { -13871, 10, -4 }, { -19705, 10, -4 }, { 34492, 10, -4 }, { 24279, 10, -4 }, { -29717, 10, -4 }, { -35551, 10, -4 }, { -40557, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 6, 6, 7, 7, 9, 11, 12, 12, 13, 14, 14, 18, 18, 19, 20, 21, 23, 24, 25, 26 }, aid2 { 8, 10, 8, 9, 11, 13, 10, 12, 14, 19, 16, 16, 20, 23, 24, 21, 22, 22, 25, 26, 27, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 56, 10, 1 } }, { 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 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 '00000371E07B30000000000000000000000000000001600000003060 C0000000000000C1D400001E00100000000C0C819E0031B0D2C99000A803A7727400828029A700 20089921A044D888207AC0D5B1842188608002C8C9E71C8BC0AEC0000200001000008000040000 200000000000000000'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 "2-amino-5-benzoyl-4-(2-naphthyl)-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 "2021.05.07" }, value sval "2-amino-5-benzoyl-4-(2-naphthalenyl)-1H-pyrrole-3-carboxam ide" }, { 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 "2-amino-5-benzoyl-4-naphthalen-2-yl-1H-pyrrole-3-ca rboxamide" }, { 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 "2-amino-5-benzoyl-4-naphthalen-2-yl-1H-pyrrole-3-carboxami de" }, { 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 "2-azanyl-4-naphthalen-2-yl-5-(phenylcarbonyl)-1H-pyrrole-3 -carboxamide" }, { 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 "2-amino-5-benzoyl-4-(2-naphthyl)-1H-pyrrole-3-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H17N3O2/c23-21-18(22(24)27)17(16-11-10-13-6-4- 5-9-15(13)12-16)19(25-21)20(26)14-7-2-1-3-8-14/h1-12,25H,23H2,(H2,24,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BMDRVQGXMMVQIS-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 { 43, 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 "355.132076794" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H17N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "355.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)C(=O)C2=C(C(=C(N2)N)C(=O)N)C3=CC4=CC=CC=C4C=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)C(=O)C2=C(C(=C(N2)N)C(=O)N)C3=CC4=CC=CC=C4C=C3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 102, 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 "355.132076794" } }, count { heavy-atom 27, 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 } } }