PC-Compounds ::= { { id { id cid 37367 }, 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 }, element { cl, o, o, o, n, n, n, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 19, 19, 20, 20, 21, 21, 22, 22, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 18, 11, 23, 12, 23, 8, 12, 16, 10, 11, 23, 25, 26, 9, 14, 10, 15, 13, 12, 27, 19, 20, 17, 28, 18, 29, 30, 31, 32, 18, 33, 21, 34, 22, 35, 24, 36, 24, 37, 38, 39, 40, 41, 42, 43, 44 }, order { single, single, single, double, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 2, top 6, bottom 12, below 27, 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 }, conformers { { x { { 98547, 10, -4 }, { 4, 10, 0 }, { 48104, 10, -4 }, { 4, 10, 0 }, { 64088, 10, -4 }, { 54339, 10, -4 }, { 25, 10, -1 }, { 71906, 10, -4 }, { 71906, 10, -4 }, { 64088, 10, -4 }, { 5, 10, 0 }, { 54339, 10, -4 }, { 66313, 10, -4 }, { 80846, 10, -4 }, { 80846, 10, -4 }, { 66313, 10, -4 }, { 89906, 10, -4 }, { 89906, 10, -4 }, { 75869, 10, -4 }, { 58983, 10, -4 }, { 78094, 10, -4 }, { 61208, 10, -4 }, { 35, 10, -1 }, { 70764, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 46701, 10, -4 }, { 80774, 10, -4 }, { 80774, 10, -4 }, { 60269, 10, -4 }, { 67693, 10, -4 }, { 72358, 10, -4 }, { 95264, 10, -4 }, { 80414, 10, -4 }, { 53058, 10, -4 }, { 84019, 10, -4 }, { 56663, 10, -4 }, { 72143, 10, -4 }, { 25369, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 25369, 10, -4 } }, y { { 492, 10, -4 }, { -9749, 10, -4 }, { -26577, 10, -4 }, { 7571, 10, -4 }, { -20984, 10, -4 }, { -74, 10, -3 }, { -1089, 10, -4 }, { -14749, 10, -4 }, { -4749, 10, -4 }, { 1486, 10, -4 }, { -9749, 10, -4 }, { -18759, 10, -4 }, { 11235, 10, -4 }, { -20096, 10, -4 }, { 597, 10, -4 }, { -30734, 10, -4 }, { -14957, 10, -4 }, { -4541, 10, -4 }, { 14182, 10, -4 }, { 18037, 10, -4 }, { 23932, 10, -4 }, { 27786, 10, -4 }, { -1089, 10, -4 }, { 30734, 10, -4 }, { 7571, 10, -4 }, { -9749, 10, -4 }, { -45, 10, -2 }, { -26296, 10, -4 }, { 6797, 10, -4 }, { -32113, 10, -4 }, { -36778, 10, -4 }, { -29354, 10, -4 }, { -18078, 10, -4 }, { 9965, 10, -4 }, { 16209, 10, -4 }, { 25759, 10, -4 }, { 32003, 10, -4 }, { 36778, 10, -4 }, { 10671, 10, -4 }, { 12941, 10, -4 }, { 4471, 10, -4 }, { -6649, 10, -4 }, { -15119, 10, -4 }, { -12849, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 11, 13, 13, 14, 15, 17, 19, 20, 21, 22 }, aid2 { 9, 14, 15, 2, 19, 20, 17, 18, 18, 21, 22, 24, 24 } } } } } }, 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 { 574, 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 4 }, { 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 0 }, { 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 3 }, { 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 '00000371E07B30000400000000000000000000000000000000003060 00000400000000014000001E02000000000C0AE1982632C883000400A80325725C028200002107 00088800E866980A60A2C193959D2008608600D8C8071080C00E00004020000200000000804000 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-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-y l) N,N-dimethylcarbamate" }, { 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 "N,N-dimethylcarbamic acid (7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl) ester" }, { 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-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiaze pin-3-yl) N,N-dimethylcarbamate" }, { 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-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-y l) N,N-dimethylcarbamate" }, { 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-chloranyl-1-methyl-2-oxidanylidene-5-phenyl-3H-1,4-benz odiazepin-3-yl) N,N-dimethylcarbamate" }, { 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 "N,N-dimethylcarbamic acid (7-chloro-2-keto-1-methyl-5-phenyl-3H-1,4-benzodiazepin-3-yl) ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C19H18ClN3O3/c1-22(2)19(25)26-17-18(24)23(3)15-10 -9-13(20)11-14(15)16(21-17)12-7-5-4-6-8-12/h4-11,17H,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "PXBVEXGRHZFEOF-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 28, 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 "371.1036691" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C19H18ClN3O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "371.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)OC(=O)N(C)C)C3=CC=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)OC(=O)N(C)C)C3=CC=CC=C3" }, { 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 { 622, 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 "371.1036691" } }, count { heavy-atom 26, 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 } } }