PC-Compounds ::= { { id { id cid 9971547 }, 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 }, element { cl, o, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 20, 20, 20 }, aid2 { 19, 14, 20, 12, 7, 9, 13, 8, 12, 16, 10, 13, 8, 10, 21, 22, 11, 15, 14, 12, 17, 23, 24, 25, 18, 26, 27, 28, 29, 19, 30, 19, 31, 32, 33, 34 }, order { single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 2, 10, 0 }, { 9025, 10, -3 }, { 49036, 10, -4 }, { 58374, 10, -4 }, { 63374, 10, -4 }, { 69517, 10, -4 }, { 67384, 10, -4 }, { 69609, 10, -4 }, { 49365, 10, -4 }, { 74235, 10, -4 }, { 47139, 10, -4 }, { 53374, 10, -4 }, { 59734, 10, -4 }, { 84147, 10, -4 }, { 41839, 10, -4 }, { 67713, 10, -4 }, { 37234, 10, -4 }, { 31862, 10, -4 }, { 29544, 10, -4 }, { 100162, 10, -4 }, { 75195, 10, -4 }, { 73475, 10, -4 }, { 5526, 10, -3 }, { 8964, 10, -3 }, { 82271, 10, -4 }, { 43288, 10, -4 }, { 73299, 10, -4 }, { 70403, 10, -4 }, { 62127, 10, -4 }, { 35925, 10, -4 }, { 27334, 10, -4 }, { 100984, 10, -4 }, { 106307, 10, -4 }, { 99341, 10, -4 } }, y { { 3619, 10, -4 }, { -19111, 10, -4 }, { 21265, 10, -4 }, { -9651, 10, -4 }, { 12255, 10, -4 }, { -21265, 10, -4 }, { -5312, 10, -4 }, { 4437, 10, -4 }, { -5312, 10, -4 }, { -12515, 10, -4 }, { 4437, 10, -4 }, { 12255, 10, -4 }, { -19498, 10, -4 }, { -1119, 10, -3 }, { -12514, 10, -4 }, { 21265, 10, -4 }, { 766, 10, -3 }, { -9521, 10, -4 }, { 635, 10, -4 }, { -17786, 10, -4 }, { 1747, 10, -4 }, { 9284, 10, -4 }, { -23791, 10, -4 }, { -8316, 10, -4 }, { -5281, 10, -4 }, { -18542, 10, -4 }, { 18575, 10, -4 }, { 26851, 10, -4 }, { 23955, 10, -4 }, { 1372, 10, -3 }, { -13755, 10, -4 }, { -23932, 10, -4 }, { -16965, 10, -4 }, { -11641, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 6, 6, 7, 9, 9, 11, 15, 17, 18 }, aid2 { 7, 13, 10, 13, 10, 11, 15, 17, 18, 19, 19 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 381, 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 0 }, { 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 2 }, { 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 '00000371C07330000400000000000000000000000001600000003000 00000580000000B1C000001E02000000000C0AE19E2637D0970C1400A8032573740482802D3517 A009D801387EC88A6E7AC1FF999531886E8602D8E9E73888008E00004020000200000000804000 040000000000000000'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 "8-chloro-3-(methoxymethyl)-5-methyl-4H-imidazo[1,5-a][1,4] benzodiazepin-6-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 "8-chloro-3-(methoxymethyl)-5-methyl-4H-imidazo[1,5-a][1,4] benzodiazepin-6-one" }, { 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 "8-chloro-3-(methoxymethyl)-5-methyl-4H-imidazo[1,5- a][1,4]benzodiazepin-6-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 "8-chloro-3-(methoxymethyl)-5-methyl-4H-imidazo[1,5-a][1,4] benzodiazepin-6-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 "8-chloranyl-3-(methoxymethyl)-5-methyl-4H-imidazo[1,5-a][1 ,4]benzodiazepin-6-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 "8-chloro-3-(methoxymethyl)-5-methyl-4H-imidazo[1,5-a][1,4] benzodiazepin-6-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/C14H14ClN3O2/c1-17-6-13-11(7-20-2)16-8-18(13)12-4 -3-9(15)5-10(12)14(17)19/h3-5,8H,6-7H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FXIDXTIMKAEBGY-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 { 11, 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 "291.0774544" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C14H14ClN3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "291.73" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1CC2=C(N=CN2C3=C(C1=O)C=C(C=C3)Cl)COC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1CC2=C(N=CN2C3=C(C1=O)C=C(C=C3)Cl)COC" }, { 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 { 474, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "291.0774544" } }, count { heavy-atom 20, 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 } } }