PC-Compounds ::= { { id { id cid 56588184 }, 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 }, element { 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, 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, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 7, 15, 12, 13, 36, 12, 37, 38, 7, 9, 10, 11, 7, 8, 12, 13, 14, 27, 28, 29, 30, 31, 32, 33, 34, 35, 15, 16, 17, 18, 19, 39, 20, 40, 22, 23, 21, 41, 21, 42, 43, 24, 44, 25, 45, 26, 46, 26, 47, 48 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, 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, 45, 46, 47, 48 }, conformers { { x { { 81654, 10, -4 }, { 42294, 10, -4 }, { 56974, 10, -4 }, { 72852, 10, -4 }, { 87006, 10, -4 }, { 70064, 10, -4 }, { 79575, 10, -4 }, { 61974, 10, -4 }, { 94438, 10, -4 }, { 93698, 10, -4 }, { 80315, 10, -4 }, { 66974, 10, -4 }, { 53884, 10, -4 }, { 61974, 10, -4 }, { 44374, 10, -4 }, { 53314, 10, -4 }, { 70634, 10, -4 }, { 36942, 10, -4 }, { 53314, 10, -4 }, { 70634, 10, -4 }, { 61974, 10, -4 }, { 39021, 10, -4 }, { 27431, 10, -4 }, { 3159, 10, -3 }, { 2, 10, 0 }, { 22079, 10, -4 }, { 98586, 10, -4 }, { 99045, 10, -4 }, { 90289, 10, -4 }, { 8909, 10, -3 }, { 97846, 10, -4 }, { 98305, 10, -4 }, { 84923, 10, -4 }, { 76166, 10, -4 }, { 75708, 10, -4 }, { 5333, 10, -3 }, { 7033, 10, -3 }, { 79018, 10, -4 }, { 47945, 10, -4 }, { 76004, 10, -4 }, { 47945, 10, -4 }, { 76004, 10, -4 }, { 61974, 10, -4 }, { 44918, 10, -4 }, { 26142, 10, -4 }, { 32879, 10, -4 }, { 14103, 10, -4 }, { 17472, 10, -4 } }, y { { -6565, 10, -4 }, { -6565, 10, -4 }, { 15817, 10, -4 }, { 23907, 10, -4 }, { 9908, 10, -4 }, { 6307, 10, -4 }, { 3216, 10, -4 }, { 429, 10, -4 }, { 16599, 10, -4 }, { 2476, 10, -4 }, { 17339, 10, -4 }, { 15817, 10, -4 }, { 6307, 10, -4 }, { -9571, 10, -4 }, { 3216, 10, -4 }, { -14571, 10, -4 }, { -14571, 10, -4 }, { 9908, 10, -4 }, { -24571, 10, -4 }, { -24571, 10, -4 }, { -29571, 10, -4 }, { 19689, 10, -4 }, { 6818, 10, -4 }, { 2638, 10, -3 }, { 13509, 10, -4 }, { 2329, 10, -3 }, { 11992, 10, -4 }, { 20748, 10, -4 }, { 21206, 10, -4 }, { -1672, 10, -4 }, { -2131, 10, -4 }, { 6625, 10, -4 }, { 21488, 10, -4 }, { 21947, 10, -4 }, { 1319, 10, -3 }, { 20833, 10, -4 }, { 29571, 10, -4 }, { 23259, 10, -4 }, { -11471, 10, -4 }, { -11471, 10, -4 }, { -27671, 10, -4 }, { -27671, 10, -4 }, { -35771, 10, -4 }, { 21605, 10, -4 }, { 753, 10, -4 }, { 32445, 10, -4 }, { 11593, 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, 14, 14, 16, 17, 18, 18, 19, 20, 22, 23, 24, 25 }, aid2 { 12, 13, 8, 12, 13, 16, 17, 19, 20, 22, 23, 21, 21, 24, 25, 26, 26 } } } } } }, 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 { 513, 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 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 2 }, { 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 5 }, { 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 0000000000000001D000001E00100000000E0C819E0033B092C99000A803A6726400828029A700 20089921A044D888207AC095B1842188608002C8C9E71C8BC0AF80000000000000000000000000 000000000000000000'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 "1-(2-amino-5-benzoyl-4-phenyl-1H-pyrrol-3-yl)-2,2-dimethyl -propan-1-one" }, { 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 "1-(2-amino-5-benzoyl-4-phenyl-1H-pyrrol-3-yl)-2,2-dimethyl -1-propanone" }, { 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 "1-(2-amino-5-benzoyl-4-phenyl-1H-pyrrol-3-yl)-2,2-d imethylpropan-1-one" }, { 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 "1-(2-amino-5-benzoyl-4-phenyl-1H-pyrrol-3-yl)-2,2-dimethyl propan-1-one" }, { 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 "1-[2-azanyl-4-phenyl-5-(phenylcarbonyl)-1H-pyrrol-3-yl]-2, 2-dimethyl-propan-1-one" }, { 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 "1-(2-amino-5-benzoyl-4-phenyl-1H-pyrrol-3-yl)-2,2-dimethyl -propan-1-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H22N2O2/c1-22(2,3)20(26)17-16(14-10-6-4-7-11-1 4)18(24-21(17)23)19(25)15-12-8-5-9-13-15/h4-13,24H,23H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JTAHPNRWPXXNIO-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 { 53, 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 "346.168127949" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H22N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "346.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)(C)C(=O)C1=C(NC(=C1C2=CC=CC=C2)C(=O)C3=CC=CC=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(C)(C)C(=O)C1=C(NC(=C1C2=CC=CC=C2)C(=O)C3=CC=CC=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 { 76, 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 "346.168127949" } }, count { heavy-atom 26, 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 } } }