PC-Compounds ::= { { id { id cid 2554 }, 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 }, element { o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 15, 15, 16, 16, 17, 18 }, aid2 { 14, 4, 5, 14, 14, 29, 30, 6, 10, 7, 11, 8, 12, 9, 13, 9, 19, 20, 15, 21, 16, 22, 17, 23, 18, 24, 17, 25, 18, 26, 27, 28 }, order { double, single, single, single, single, single, single, single, double, single, double, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 5749, 10, -3 }, { 4883, 10, -3 }, { 4017, 10, -3 }, { 3982, 10, -3 }, { 5784, 10, -3 }, { 37595, 10, -4 }, { 60065, 10, -4 }, { 4383, 10, -3 }, { 5383, 10, -3 }, { 32295, 10, -4 }, { 65365, 10, -4 }, { 2769, 10, -3 }, { 6997, 10, -3 }, { 4883, 10, -3 }, { 22318, 10, -4 }, { 75342, 10, -4 }, { 2, 10, 0 }, { 7766, 10, -3 }, { 4114, 10, -3 }, { 5652, 10, -3 }, { 33744, 10, -4 }, { 63916, 10, -4 }, { 2638, 10, -3 }, { 7128, 10, -3 }, { 17789, 10, -4 }, { 79871, 10, -4 }, { 14083, 10, -4 }, { 83578, 10, -4 }, { 40169, 10, -4 }, { 348, 10, -2 } }, y { { -15353, 10, -4 }, { -353, 10, -4 }, { -15353, 10, -4 }, { 3986, 10, -4 }, { 3986, 10, -4 }, { 13735, 10, -4 }, { 13735, 10, -4 }, { 21553, 10, -4 }, { 21553, 10, -4 }, { -3216, 10, -4 }, { -3216, 10, -4 }, { 16958, 10, -4 }, { 16958, 10, -4 }, { -10353, 10, -4 }, { -223, 10, -4 }, { -223, 10, -4 }, { 9933, 10, -4 }, { 9932, 10, -4 }, { 27139, 10, -4 }, { 27139, 10, -4 }, { -9244, 10, -4 }, { -9245, 10, -4 }, { 23018, 10, -4 }, { 23018, 10, -4 }, { -4457, 10, -4 }, { -4458, 10, -4 }, { 11783, 10, -4 }, { 11782, 10, -4 }, { -21553, 10, -4 }, { -12253, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 6, 7, 10, 11, 12, 13, 15, 16 }, aid2 { 6, 10, 7, 11, 12, 13, 15, 16, 17, 18, 17, 18 } } } } } }, 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 { 326, 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 1 }, { 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 0 }, { 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 '00000371C07320000000000000000000000000000000000000003060 00000400000000014000001E00100000000C0881180031C0834000008802244250008200002102 00088800006488882062C09191842008608402C8C8271080000E00000000000200000000000000 040000000000000000'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 "benzo[b][1]benzazepine-11-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 "11-benzo[b][1]benzazepinecarboxamide" }, { 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 "benzo[b][1]benzazepine-11-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 "benzo[b][1]benzazepine-11-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 "benzo[b][1]benzazepine-11-carboxamide" }, { 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 "benzo[b][1]benzazepine-11-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/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6 -2-4-8-14(12)17/h1-10H,(H2,16,18)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "FFGPTBGBLSHEPO-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 25, 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 "236.094963011" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C15H12N2O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "236.27" }, { 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=C2C(=C1)C=CC3=CC=CC=C3N2C(=O)N" }, { 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=C2C(=C1)C=CC3=CC=CC=C3N2C(=O)N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 463, 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 "236.094963011" } }, count { heavy-atom 18, 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 2 } } }