PC-Compounds ::= { { id { id cid 2848107 }, 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, n, 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, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 9, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21 }, aid2 { 10, 5, 11, 25, 7, 12, 26, 8, 10, 27, 6, 9, 22, 7, 10, 8, 23, 24, 13, 14, 12, 15, 16, 19, 28, 20, 29, 17, 30, 18, 31, 18, 32, 33, 21, 34, 21, 35, 36 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, double, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 2, top 6, bottom 9, below 22, parity any, type tetrahedral } }, 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 { { 248, 10, -2 }, { 56082, 10, -4 }, { 51082, 10, -4 }, { 26045, 10, -4 }, { 46082, 10, -4 }, { 39847, 10, -4 }, { 42072, 10, -4 }, { 33525, 10, -4 }, { 41743, 10, -4 }, { 29944, 10, -4 }, { 62316, 10, -4 }, { 60091, 10, -4 }, { 47376, 10, -4 }, { 31771, 10, -4 }, { 72222, 10, -4 }, { 67617, 10, -4 }, { 79912, 10, -4 }, { 77594, 10, -4 }, { 43037, 10, -4 }, { 27432, 10, -4 }, { 33065, 10, -4 }, { 4938, 10, -3 }, { 28974, 10, -4 }, { 37234, 10, -4 }, { 58772, 10, -4 }, { 51082, 10, -4 }, { 2, 10, 0 }, { 53559, 10, -4 }, { 28278, 10, -4 }, { 73531, 10, -4 }, { 66167, 10, -4 }, { 85829, 10, -4 }, { 82122, 10, -4 }, { 4653, 10, -3 }, { 2125, 10, -3 }, { 30375, 10, -4 } }, y { { 2161, 10, -4 }, { 539, 10, -4 }, { -21368, 10, -4 }, { -15558, 10, -4 }, { 539, 10, -4 }, { -728, 10, -3 }, { -17029, 10, -4 }, { -22105, 10, -4 }, { 9548, 10, -4 }, { -6414, 10, -4 }, { -728, 10, -3 }, { -17029, 10, -4 }, { 17811, 10, -4 }, { 10296, 10, -4 }, { -4056, 10, -4 }, { -24231, 10, -4 }, { -11082, 10, -4 }, { -21237, 10, -4 }, { 2682, 10, -3 }, { 19306, 10, -4 }, { 27568, 10, -4 }, { 5788, 10, -4 }, { -26316, 10, -4 }, { -27074, 10, -4 }, { 6125, 10, -4 }, { -27568, 10, -4 }, { -16938, 10, -4 }, { 17347, 10, -4 }, { 5173, 10, -4 }, { 2004, 10, -4 }, { -30259, 10, -4 }, { -9232, 10, -4 }, { -25472, 10, -4 }, { 31943, 10, -4 }, { 19769, 10, -4 }, { 33154, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 9, 9, 11, 11, 12, 13, 14, 15, 16, 17, 19, 20 }, aid2 { 9, 13, 14, 12, 15, 16, 19, 20, 17, 18, 18, 21, 21 } } } } } }, 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 { 453, 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 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 '00000371C07B20000000000000000000000000000001000000003060 00000400000000B14000001E00100000000C28C1980430C082C000008802255250008200002102 000888810874C808603AC0D191942008609600C8C9471888808E00000000000000200000000000 000040000000000000'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 "4-phenyl-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodi azepin-3-one" }, { 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 "4-phenyl-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodi azepin-3-one" }, { 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 "4-phenyl-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5] benzodiazepin-3-one" }, { 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 "4-phenyl-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodi azepin-3-one" }, { 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 "4-phenyl-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodi azepin-3-one" }, { 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 "4-phenyl-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodi azepin-3-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C17H15N3O/c21-17-15-14(10-18-17)19-12-8-4-5-9-13( 12)20-16(15)11-6-2-1-3-7-11/h1-9,16,19-20H,10H2,(H,18,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "JMIDETFMZFEBIU-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 "277.121512110" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H15N3O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "277.32" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1C2=C(C(NC3=CC=CC=C3N2)C4=CC=CC=C4)C(=O)N1" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1C2=C(C(NC3=CC=CC=C3N2)C4=CC=CC=C4)C(=O)N1" }, { 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 { 532, 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 "277.121512110" } }, count { heavy-atom 21, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }