PC-Compounds ::= { { id { id cid 2441 }, 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 }, element { br, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 8, 9, 9, 10, 10, 10, 11, 12, 12, 14, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 14, 13, 7, 13, 20, 8, 10, 11, 18, 7, 8, 9, 12, 11, 14, 21, 13, 22, 23, 16, 15, 24, 15, 25, 17, 26, 19, 27, 19, 28, 29 }, order { single, double, single, single, single, double, single, single, double, double, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, 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 }, conformers { { x { { 70444, 10, -4 }, { 2, 10, 0 }, { 35984, 10, -4 }, { 26235, 10, -4 }, { 30879, 10, -4 }, { 43802, 10, -4 }, { 43802, 10, -4 }, { 35984, 10, -4 }, { 52742, 10, -4 }, { 21896, 10, -4 }, { 38209, 10, -4 }, { 52742, 10, -4 }, { 26235, 10, -4 }, { 61803, 10, -4 }, { 61803, 10, -4 }, { 47765, 10, -4 }, { 4999, 10, -3 }, { 33104, 10, -4 }, { 4266, 10, -3 }, { 37364, 10, -4 }, { 5267, 10, -3 }, { 17049, 10, -4 }, { 17049, 10, -4 }, { 5267, 10, -3 }, { 6716, 10, -3 }, { 5231, 10, -3 }, { 55915, 10, -4 }, { 28559, 10, -4 }, { 44039, 10, -4 } }, y { { -136, 10, -3 }, { -2843, 10, -3 }, { -22836, 10, -4 }, { -2592, 10, -4 }, { 16184, 10, -4 }, { -6602, 10, -4 }, { -16602, 10, -4 }, { -367, 10, -4 }, { -1255, 10, -4 }, { -11602, 10, -4 }, { 9383, 10, -4 }, { -21948, 10, -4 }, { -20611, 10, -4 }, { -6393, 10, -4 }, { -1681, 10, -3 }, { 1233, 10, -3 }, { 22079, 10, -4 }, { 25934, 10, -4 }, { 28881, 10, -4 }, { -28881, 10, -4 }, { 4945, 10, -4 }, { -7736, 10, -4 }, { -15467, 10, -4 }, { -28148, 10, -4 }, { -1993, 10, -3 }, { 8113, 10, -4 }, { 23907, 10, -4 }, { 30151, 10, -4 }, { 34926, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 7, 9, 11, 12, 14, 16, 17, 18 }, aid2 { 11, 18, 7, 9, 12, 14, 16, 15, 15, 17, 19, 19 } } } } } }, 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 { 385, 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 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 '00000371C07320000010000000000000000000000000000000003C40 0000040000000001C000001E0050000001AC08C19E043CC092C81000A803357754008280203102 2408D820B864B80860E2C09191942008609400C8CA171080C00E00002010000200000000402000 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 "7-bromo-5-(2-pyridyl)-1,3-dihydro-1,4-benzodiazepin-2-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 "7-bromo-5-(2-pyridinyl)-1,3-dihydro-1,4-benzodiazepin-2-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 "7-bromo-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-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 "7-bromo-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-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 "7-bromanyl-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2- 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 "7-bromo-5-(2-pyridyl)-1,3-dihydro-1,4-benzodiazepin-2-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/C14H10BrN3O/c15-9-4-5-11-10(7-9)14(17-8-13(19)18- 11)12-3-1-2-6-16-12/h1-7H,8H2,(H,18,19)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "VMIYHDSEFNYJSL-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 17, 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 "315.00072" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C14H10BrN3O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "316.15" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1C(=O)NC2=C(C=C(C=C2)Br)C(=N1)C3=CC=CC=N3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1C(=O)NC2=C(C=C(C=C2)Br)C(=N1)C3=CC=CC=N3" }, { 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 { 544, 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 "315.00072" } }, count { heavy-atom 19, 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 } } }