PC-Compounds ::= { { id { id cid 24965990 }, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, element { cl, o, o, n, n, n, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 28, 29, 30, 31, 31, 32 }, aid2 { 29, 17, 22, 16, 10, 13, 16, 12, 14, 17, 17, 21, 8, 9, 19, 31, 32, 11, 15, 33, 12, 34, 35, 36, 37, 14, 38, 39, 40, 41, 42, 43, 44, 18, 19, 20, 24, 23, 45, 22, 26, 27, 25, 28, 25, 46, 47, 29, 48, 30, 49, 50, 51, 52, 30, 53, 32, 54, 55 }, order { single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 4, top 11, bottom 15, below 33, parity clockwise, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { 2, 10, 0 }, { 55443, 10, -4 }, { 110458, 10, -4 }, { 93186, 10, -4 }, { 71279, 10, -4 }, { 55443, 10, -4 }, { 120215, 10, -4 }, { 129628, 10, -4 }, { 120514, 10, -4 }, { 93186, 10, -4 }, { 85367, 10, -4 }, { 75618, 10, -4 }, { 85367, 10, -4 }, { 75618, 10, -4 }, { 102195, 10, -4 }, { 102195, 10, -4 }, { 61279, 10, -4 }, { 102942, 10, -4 }, { 111952, 10, -4 }, { 9468, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 95427, 10, -4 }, { 112699, 10, -4 }, { 104437, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 87165, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 135746, 10, -4 }, { 130112, 10, -4 }, { 98435, 10, -4 }, { 90214, 10, -4 }, { 82677, 10, -4 }, { 75618, 10, -4 }, { 69573, 10, -4 }, { 82677, 10, -4 }, { 90214, 10, -4 }, { 69573, 10, -4 }, { 75618, 10, -4 }, { 104885, 10, -4 }, { 107781, 10, -4 }, { 99505, 10, -4 }, { 89094, 10, -4 }, { 118285, 10, -4 }, { 1049, 10, -2 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 83672, 10, -4 }, { 82042, 10, -4 }, { 90658, 10, -4 }, { 23291, 10, -4 }, { 141943, 10, -4 }, { 132204, 10, -4 } }, y { { 24657, 10, -4 }, { 661, 10, -3 }, { 10952, 10, -4 }, { 9657, 10, -4 }, { 14657, 10, -4 }, { 22704, 10, -4 }, { -3359, 10, -4 }, { -6733, 10, -4 }, { 6636, 10, -4 }, { 19657, 10, -4 }, { 25892, 10, -4 }, { 23667, 10, -4 }, { 3422, 10, -4 }, { 5648, 10, -4 }, { 23996, 10, -4 }, { 5318, 10, -4 }, { 14657, 10, -4 }, { -4654, 10, -4 }, { -8992, 10, -4 }, { -10287, 10, -4 }, { 19657, 10, -4 }, { 9657, 10, -4 }, { -20259, 10, -4 }, { -18964, 10, -4 }, { -24598, 10, -4 }, { 24657, 10, -4 }, { 4657, 10, -4 }, { -25892, 10, -4 }, { 19657, 10, -4 }, { 9657, 10, -4 }, { 1178, 10, -4 }, { 944, 10, -3 }, { 16359, 10, -4 }, { 29758, 10, -4 }, { 31478, 10, -4 }, { 29867, 10, -4 }, { 25046, 10, -4 }, { -2164, 10, -4 }, { -443, 10, -4 }, { 4268, 10, -4 }, { -552, 10, -4 }, { 1841, 10, -3 }, { 26686, 10, -4 }, { 29582, 10, -4 }, { -7597, 10, -4 }, { -21655, 10, -4 }, { -3078, 10, -3 }, { 30857, 10, -4 }, { -1543, 10, -4 }, { -20769, 10, -4 }, { -29385, 10, -4 }, { -31015, 10, -4 }, { 6557, 10, -4 }, { 993, 10, -4 }, { 15277, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 6, 6, 7, 7, 8, 9, 10, 18, 18, 19, 20, 21, 21, 22, 23, 24, 26, 27, 29, 31 }, aid2 { 17, 22, 17, 21, 8, 9, 31, 32, 15, 19, 20, 24, 23, 22, 26, 27, 25, 25, 29, 30, 30, 32 } } } } } }, 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 { 664, 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 6 }, { 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 '00000371E07BB000040000000000000000000000000162C000003060 0000058000005801FC00001E02080000000C2EC19E243FD6B3081440AA03B5777404928C2D2FF7 20199821BF7ED88E66BAC5FFBB9D31A86CCE13D8E9E798C8408E08200200020210001040040004 042000000000000000'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 "[(7R)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-methyl-1,4-diazep an-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone" }, { 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 "[(7R)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-methyl-1,4-diazep an-1-yl]-[5-methyl-2-(2-triazolyl)phenyl]methanone" }, { 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 "[(7R)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-methyl-1,4 -diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone" }, { 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 "[(7R)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-methyl-1,4-diazep an-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone" }, { 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 "[(7R)-4-(5-chloranyl-1,3-benzoxazol-2-yl)-7-methyl-1,4-dia zepan-1-yl]-[5-methyl-2-(1,2,3-triazol-2-yl)phenyl]methanone" }, { 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 "[(7R)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-methyl-1,4-diazep an-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C23H23ClN6O2/c1-15-3-5-20(30-25-8-9-26-30)18(13-1 5)22(31)29-12-11-28(10-7-16(29)2)23-27-19-14-17(24)4-6-21(19)32-23/h3-6,8-9,13 -14,16H,7,10-12H2,1-2H3/t16-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "JYTNQNCOQXFQPK-MRXNPFEDSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 49, 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 "450.1571017" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H23ClN6O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "450.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1CCN(CCN1C(=O)C2=C(C=CC(=C2)C)N3N=CC=N3)C4=NC5=C(O4)C=CC (=C5)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C[C@@H]1CCN(CCN1C(=O)C2=C(C=CC(=C2)C)N3N=CC=N3)C4=NC5=C(O4 )C=CC(=C5)Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 803, 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 "450.1571017" } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }