PC-Compounds ::= { { id { id cid 65661 }, 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 }, element { o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 19, 20, 21, 22, 22, 22 }, aid2 { 10, 11, 21, 8, 11, 17, 12, 21, 32, 7, 10, 12, 11, 13, 9, 14, 10, 15, 16, 18, 23, 19, 24, 20, 25, 18, 26, 27, 28, 29, 30, 20, 31, 33, 22, 34, 35, 36 }, order { double, double, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 51038, 10, -4 }, { 417, 10, -2 }, { 2, 10, 0 }, { 56038, 10, -4 }, { 36841, 10, -4 }, { 42028, 10, -4 }, { 39803, 10, -4 }, { 62273, 10, -4 }, { 60048, 10, -4 }, { 51038, 10, -4 }, { 46038, 10, -4 }, { 34503, 10, -4 }, { 29898, 10, -4 }, { 72178, 10, -4 }, { 67573, 10, -4 }, { 24526, 10, -4 }, { 60377, 10, -4 }, { 22208, 10, -4 }, { 79868, 10, -4 }, { 7755, 10, -3 }, { 29589, 10, -4 }, { 31927, 10, -4 }, { 28589, 10, -4 }, { 73488, 10, -4 }, { 66124, 10, -4 }, { 19997, 10, -4 }, { 65963, 10, -4 }, { 63067, 10, -4 }, { 54791, 10, -4 }, { 16291, 10, -4 }, { 85786, 10, -4 }, { 42786, 10, -4 }, { 82079, 10, -4 }, { 25899, 10, -4 }, { 33376, 10, -4 }, { 37955, 10, -4 } }, y { { -10861, 10, -4 }, { 30055, 10, -4 }, { -17496, 10, -4 }, { 21046, 10, -4 }, { -13446, 10, -4 }, { 3478, 10, -4 }, { 13227, 10, -4 }, { 13227, 10, -4 }, { 3478, 10, -4 }, { -861, 10, -4 }, { 21046, 10, -4 }, { -3724, 10, -4 }, { 16451, 10, -4 }, { 1645, 10, -3 }, { -3724, 10, -4 }, { -73, 10, -3 }, { 30055, 10, -4 }, { 9425, 10, -4 }, { 9425, 10, -4 }, { -73, 10, -3 }, { -20332, 10, -4 }, { -30055, 10, -4 }, { 22511, 10, -4 }, { 22511, 10, -4 }, { -9752, 10, -4 }, { -4965, 10, -4 }, { 27365, 10, -4 }, { 35641, 10, -4 }, { 32745, 10, -4 }, { 11275, 10, -4 }, { 11275, 10, -4 }, { -15205, 10, -4 }, { -4965, 10, -4 }, { -31505, 10, -4 }, { -36084, 10, -4 }, { -28606, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 6, 6, 6, 7, 7, 8, 8, 9, 9, 12, 13, 14, 15, 16, 19 }, aid2 { 8, 11, 7, 10, 12, 11, 13, 9, 14, 10, 15, 16, 18, 19, 20, 18, 20 } } } } } }, 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 { 49, 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 "2021.10.14" }, 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 1 }, { 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 1 }, { 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 '00000371C07B30000000000000000000000000000000000000003060 00000580000000014000001E00100000000C0C81980432C083C000008802A55250008200002502 000888010864C808203AC09591842188609600C8C9C71D88C08E80000040001200000000008000 240000000000000000'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 "N-(5-methyl-6,11-dioxo-benzo[c][1]benzazepin-10-yl)acetami de" }, { 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 "N-(5-methyl-6,11-dioxo-10-benzo[c][1]benzazepinyl)acetamide" }, { 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 "N-(5-methyl-6,11-dioxobenzo[c][1]benzazepin-10-yl)a cetamide" }, { 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 "N-(5-methyl-6,11-dioxobenzo[c][1]benzazepin-10-yl)acetamide" }, { 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 "N-[5-methyl-6,11-bis(oxidanylidene)benzo[c][1]benzazepin-1 0-yl]ethanamide" }, { 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 "N-(6,11-diketo-5-methyl-benzo[c][1]benzazepin-10-yl)acetam ide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C17H14N2O3/c1-10(20)18-13-8-5-7-12-15(13)16(21)11 -6-3-4-9-14(11)19(2)17(12)22/h3-9H,1-2H3,(H,18,20)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "KLSKLNWJEDXFSD-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 { 22, 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 "294.10044231" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H14N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "294.30" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=O)NC1=CC=CC2=C1C(=O)C3=CC=CC=C3N(C2=O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=O)NC1=CC=CC2=C1C(=O)C3=CC=CC=C3N(C2=O)C" }, { 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 { 665, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "294.10044231" } }, count { heavy-atom 22, 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 } } }