PC-Compounds ::= { { id { id cid 44142877 }, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, element { cl, cl, o, o, n, n, n, c, c, c, c, c, c, 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, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 10, 10, 10, 11, 11, 12, 12, 13, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 26, 27, 28, 28, 29, 29, 30 }, aid2 { 25, 26, 13, 14, 9, 11, 13, 8, 14, 34, 9, 17, 9, 10, 31, 15, 32, 33, 12, 18, 14, 19, 16, 21, 22, 17, 20, 23, 24, 35, 25, 36, 26, 37, 28, 38, 29, 39, 27, 40, 25, 41, 27, 42, 30, 43, 30, 44, 45 }, order { single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, double, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 6, top 9, bottom 10, below 31, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, conformers { { x { { 2, 10, 0 }, { 73151, 10, -4 }, { 48377, 10, -4 }, { 49036, 10, -4 }, { 58374, 10, -4 }, { 63374, 10, -4 }, { 7608, 10, -3 }, { 69609, 10, -4 }, { 67384, 10, -4 }, { 79358, 10, -4 }, { 49365, 10, -4 }, { 47139, 10, -4 }, { 57436, 10, -4 }, { 53374, 10, -4 }, { 82306, 10, -4 }, { 65997, 10, -4 }, { 75382, 10, -4 }, { 41839, 10, -4 }, { 37234, 10, -4 }, { 65019, 10, -4 }, { 92055, 10, -4 }, { 75504, 10, -4 }, { 84439, 10, -4 }, { 31862, 10, -4 }, { 29544, 10, -4 }, { 73936, 10, -4 }, { 83712, 10, -4 }, { 95003, 10, -4 }, { 78452, 10, -4 }, { 88201, 10, -4 }, { 71657, 10, -4 }, { 79668, 10, -4 }, { 8551, 10, -3 }, { 66064, 10, -4 }, { 43288, 10, -4 }, { 35925, 10, -4 }, { 59402, 10, -4 }, { 96272, 10, -4 }, { 6946, 10, -3 }, { 89994, 10, -4 }, { 27334, 10, -4 }, { 88848, 10, -4 }, { 101047, 10, -4 }, { 74235, 10, -4 }, { 90029, 10, -4 } }, y { { 12412, 10, -4 }, { -44122, 10, -4 }, { -15467, 10, -4 }, { 30058, 10, -4 }, { -858, 10, -4 }, { 21048, 10, -4 }, { -2254, 10, -4 }, { 1323, 10, -3 }, { 348, 10, -3 }, { 15455, 10, -4 }, { 348, 10, -3 }, { 1323, 10, -3 }, { -11232, 10, -4 }, { 21048, 10, -4 }, { 25011, 10, -4 }, { -17166, 10, -4 }, { -12647, 10, -4 }, { -3721, 10, -4 }, { 16453, 10, -4 }, { -27972, 10, -4 }, { 27236, 10, -4 }, { 32341, 10, -4 }, { -1862, 10, -3 }, { -728, 10, -4 }, { 9427, 10, -4 }, { -34153, 10, -4 }, { -29445, 10, -4 }, { 36792, 10, -4 }, { 41897, 10, -4 }, { 44122, 10, -4 }, { 19082, 10, -4 }, { 9263, 10, -4 }, { 14684, 10, -4 }, { 26634, 10, -4 }, { -975, 10, -3 }, { 22513, 10, -4 }, { -30597, 10, -4 }, { 22691, 10, -4 }, { 30962, 10, -4 }, { -15865, 10, -4 }, { -4962, 10, -4 }, { -32918, 10, -4 }, { 38171, 10, -4 }, { 46442, 10, -4 }, { 50047, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 7, 7, 8, 11, 11, 12, 13, 15, 15, 16, 16, 17, 18, 19, 20, 21, 22, 23, 24, 26, 28, 29 }, aid2 { 9, 13, 9, 17, 10, 12, 18, 19, 16, 21, 22, 17, 20, 23, 24, 25, 26, 28, 29, 27, 25, 27, 30, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 723, 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 1 }, { 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 '00000371C07B30000600000000000000000000000000000000003060 C1000580000000815000001E02100000000C2AC1982431C083C00000A802277274008200012507 000988813866C808603AC1DF91942188609600C8C9C71888808E00004020000200000000804000 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 "7-benzyl-3,11-dichloro-6,7-dihydroquinazolino[3,2-a][1,4]b enzodiazepine-5,13-dione" }, { 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 "3,11-dichloro-7-(phenylmethyl)-6,7-dihydroquinazolino[3,2- a][1,4]benzodiazepine-5,13-dione" }, { 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 "7-benzyl-3,11-dichloro-6,7-dihydroquinazolino[3,2-a][1,4]b enzodiazepine-5,13-dione" }, { 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 "7-benzyl-3,11-dichloro-6,7-dihydroquinazolino[3,2-a][1,4]b enzodiazepine-5,13-dione" }, { 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 "3,11-bis(chloranyl)-7-(phenylmethyl)-6,7-dihydroquinazolin o[3,2-a][1,4]benzodiazepine-5,13-dione" }, { 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 "7-benzyl-3,11-dichloro-6,7-dihydroquinazolino[3,2-a][1,4]b enzodiazepine-5,13-quinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H15Cl2N3O2/c24-14-6-8-18-16(11-14)23(30)28-20- 9-7-15(25)12-17(20)22(29)27-19(21(28)26-18)10-13-4-2-1-3-5-13/h1-9,11-12,19H,1 0H2,(H,27,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "HIVDGWXIBYHGAZ-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 { 48, 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 "435.0541321" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H15Cl2N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "436.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)CC2C3=NC4=C(C=C(C=C4)Cl)C(=O)N3C5=C(C=C(C=C5) Cl)C(=O)N2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)CC2C3=NC4=C(C=C(C=C4)Cl)C(=O)N3C5=C(C=C(C=C5) Cl)C(=O)N2" }, { 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 { 618, 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 "435.0541321" } }, count { heavy-atom 30, 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 } } }