PC-Compounds ::= { { id { id cid 6603408 }, 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 { cl, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 12, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 36, 11, 8, 14, 30, 13, 15, 6, 7, 9, 10, 8, 20, 21, 11, 22, 23, 12, 24, 25, 26, 27, 28, 29, 12, 13, 31, 15, 16, 17, 18, 32, 19, 33, 19, 34, 35 }, order { single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, 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 { { 3352, 10, -3 }, { 1904, 10, -3 }, { 42292, 10, -4 }, { 47292, 10, -4 }, { 1578, 10, -3 }, { 25757, 10, -4 }, { 13462, 10, -4 }, { 33282, 10, -4 }, { 6039, 10, -4 }, { 12869, 10, -4 }, { 21152, 10, -4 }, { 31057, 10, -4 }, { 37292, 10, -4 }, { 51302, 10, -4 }, { 53527, 10, -4 }, { 58827, 10, -4 }, { 63432, 10, -4 }, { 68804, 10, -4 }, { 71122, 10, -4 }, { 22985, 10, -4 }, { 30747, 10, -4 }, { 10125, 10, -4 }, { 7743, 10, -4 }, { 4636, 10, -4 }, { 0, 10, 0 }, { 7442, 10, -4 }, { 6938, 10, -4 }, { 11064, 10, -4 }, { 18801, 10, -4 }, { 42292, 10, -4 }, { 34602, 10, -4 }, { 57378, 10, -4 }, { 64742, 10, -4 }, { 73333, 10, -4 }, { 7704, 10, -3 }, { 4352, 10, -3 } }, y { { 0, 10, 0 }, { 67974, 10, -4 }, { 40888, 10, -4 }, { 62795, 10, -4 }, { 41019, 10, -4 }, { 38025, 10, -4 }, { 51174, 10, -4 }, { 45227, 10, -4 }, { 38756, 10, -4 }, { 31452, 10, -4 }, { 582, 10, -2 }, { 54976, 10, -4 }, { 62795, 10, -4 }, { 45227, 10, -4 }, { 54976, 10, -4 }, { 38025, 10, -4 }, { 582, 10, -2 }, { 41018, 10, -4 }, { 51174, 10, -4 }, { 32479, 10, -4 }, { 34346, 10, -4 }, { 564, 10, -2 }, { 4878, 10, -3 }, { 44795, 10, -4 }, { 37353, 10, -4 }, { 32717, 10, -4 }, { 33257, 10, -4 }, { 2552, 10, -3 }, { 29647, 10, -4 }, { 34688, 10, -4 }, { 68381, 10, -4 }, { 31997, 10, -4 }, { 6426, 10, -3 }, { 36784, 10, -4 }, { 53024, 10, -4 }, { 0, 10, 0 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 14, 15, 16, 17, 18 }, aid2 { 15, 16, 17, 18, 19, 19 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.07.16" }, 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 { 434, 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 2 }, { 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 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 "2021.05.07" }, value binary '00000371E07320000400000000000000000000000000000000003040 00000400000000010000001E00100000000E0CC1900432C082C00000A802B47344008200002102 000888012074D8086032C09191942008609000C8C9471881000F00000000000000200000000000 000040000000000000'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 "9,9-dimethyl-10,11-dihydro-8H-benzo[b][1,4]benzodiazepin-7 -one;hydrochloride" }, { 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 "9,9-dimethyl-10,11-dihydro-8H-benzo[b][1,4]benzodiazepin-7 -one;hydrochloride" }, { 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 "9,9-dimethyl-10,11-dihydro-8H-benzo[b][1,4]benzodia zepin-7-one;hydrochloride" }, { 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 "9,9-dimethyl-10,11-dihydro-8H-benzo[b][1,4]benzodiazepin-7 -one;hydrochloride" }, { 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 "9,9-dimethyl-10,11-dihydro-8H-benzo[b][1,4]benzodiazepin-7 -one;hydrochloride" }, { 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 "9,9-dimethyl-10,11-dihydro-8H-benzo[b][1,4]benzodiazepin-7 -one;hydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C15H16N2O.ClH/c1-15(2)7-13-10(14(18)8-15)9-16-11- 5-3-4-6-12(11)17-13;/h3-6,9,17H,7-8H2,1-2H3;1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NCIHZZBHZRTDGW-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "276.1029409" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C15H17ClN2O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "276.76" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1(CC2=C(C=NC3=CC=CC=C3N2)C(=O)C1)C.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1(CC2=C(C=NC3=CC=CC=C3N2)C(=O)C1)C.Cl" }, { 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 { 415, 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 "276.1029409" } }, 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 2, tautomers -1 } } }