PC-Compounds ::= { { id { id cid 53301247 }, 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 }, element { cl, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 15, 15, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 24, 24, 25, 27, 27, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 23, 14, 27, 14, 16, 26, 29, 26, 9, 16, 18, 9, 10, 12, 14, 11, 30, 13, 31, 32, 13, 17, 15, 20, 19, 16, 21, 22, 33, 26, 34, 35, 23, 36, 24, 37, 25, 38, 23, 39, 25, 40, 41, 28, 42, 43, 44, 45, 46, 47, 48, 49 }, order { single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 12, bottom 10, below 14, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 7, top 8, bottom 11, below 30, 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 }, conformers { { x { { 2, 10, 0 }, { 59351, 10, -4 }, { 69133, 10, -4 }, { 83026, 10, -4 }, { 67065, 10, -4 }, { 79936, 10, -4 }, { 66554, 10, -4 }, { 62952, 10, -4 }, { 59862, 10, -4 }, { 54895, 10, -4 }, { 49922, 10, -4 }, { 72734, 10, -4 }, { 46858, 10, -4 }, { 66043, 10, -4 }, { 79425, 10, -4 }, { 76335, 10, -4 }, { 43106, 10, -4 }, { 63463, 10, -4 }, { 36766, 10, -4 }, { 758, 10, -2 }, { 89646, 10, -4 }, { 32963, 10, -4 }, { 29772, 10, -4 }, { 85971, 10, -4 }, { 92941, 10, -4 }, { 70155, 10, -4 }, { 62442, 10, -4 }, { 5575, 10, -3 }, { 73756, 10, -4 }, { 56395, 10, -4 }, { 5074, 10, -3 }, { 59034, 10, -4 }, { 45084, 10, -4 }, { 59646, 10, -4 }, { 57989, 10, -4 }, { 34923, 10, -4 }, { 71598, 10, -4 }, { 93741, 10, -4 }, { 28828, 10, -4 }, { 87864, 10, -4 }, { 99011, 10, -4 }, { 66259, 10, -4 }, { 67916, 10, -4 }, { 51143, 10, -4 }, { 51602, 10, -4 }, { 60358, 10, -4 }, { 78363, 10, -4 }, { 77904, 10, -4 }, { 69148, 10, -4 } }, y { { -5251, 10, -4 }, { -25413, 10, -4 }, { -27492, 10, -4 }, { 13823, 10, -4 }, { 34924, 10, -4 }, { 23334, 10, -4 }, { 8471, 10, -4 }, { -8471, 10, -4 }, { 104, 10, -3 }, { -14293, 10, -4 }, { 1014, 10, -4 }, { -1055, 10, -3 }, { -8443, 10, -4 }, { -17982, 10, -4 }, { -3119, 10, -4 }, { 6392, 10, -4 }, { 8809, 10, -4 }, { 17982, 10, -4 }, { -10761, 10, -4 }, { -20505, 10, -4 }, { -5127, 10, -4 }, { 6725, 10, -4 }, { -3125, 10, -4 }, { -22749, 10, -4 }, { -15008, 10, -4 }, { 25413, 10, -4 }, { -34924, 10, -4 }, { -42355, 10, -4 }, { 42355, 10, -4 }, { 88, 10, -2 }, { -18895, 10, -4 }, { -18909, 10, -4 }, { 14684, 10, -4 }, { 22867, 10, -4 }, { 15071, 10, -4 }, { -1668, 10, -3 }, { -25064, 10, -4 }, { -472, 10, -4 }, { 11345, 10, -4 }, { -28653, 10, -4 }, { -16274, 10, -4 }, { -39809, 10, -4 }, { -32013, 10, -4 }, { -38206, 10, -4 }, { -46962, 10, -4 }, { -46504, 10, -4 }, { 38206, 10, -4 }, { 46962, 10, -4 }, { 46504, 10, -4 } }, style { annotation { wedge-down, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 9, 11, 11, 12, 12, 13, 15, 17, 19, 20, 21, 22, 24 }, aid2 { 14, 30, 13, 17, 15, 20, 19, 21, 22, 23, 24, 25, 23, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.06.29" }, 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 { 684, 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 5 }, { 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 6 }, { 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 '00000371E07A38000400000000000000000000000001800000003C60 80000000000078B14000001E02000000000E2AE19826320883000400880221D218008200002405 000888018806C80A203A81973187210866C60198898798DFF29F84000020001000000800004000 200001200009000000'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 "ethyl (6aR,11aS)-9-chloro-6-(2-methoxy-2-oxo-ethyl)-5-oxo-6a,11-dihydroindeno[1,2-c ]isoquinoline-11a-carboxylate" }, { 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 "(6aR,11aS)-9-chloro-6-(2-methoxy-2-oxoethyl)-5-oxo-6a,11-d ihydroindeno[1,2-c]isoquinoline-11a-carboxylic acid ethyl ester" }, { 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 "ethyl (6aR,11aS)-9-chloro-6-(2-methoxy-2-oxoethyl)-5-ox o-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate" }, { 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 "ethyl (6aR,11aS)-9-chloro-6-(2-methoxy-2-oxoethyl)-5-oxo-6a,11-dihydroindeno[1,2-c] isoquinoline-11a-carboxylate" }, { 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 "ethyl (6aR,11aS)-9-chloranyl-6-(2-methoxy-2-oxidanylidene-ethyl)-5-oxidanylidene-6a ,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate" }, { 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 "(6aR,11aS)-9-chloro-5-keto-6-(2-keto-2-methoxy-ethyl)-6a,1 1-dihydroinden[1,2-c]isoquinoline-11a-carboxylic acid ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H20ClNO5/c1-3-29-21(27)22-11-13-10-14(23)8-9-1 5(13)19(22)24(12-18(25)28-2)20(26)16-6-4-5-7-17(16)22/h4-10,19H,3,11-12H2,1-2H 3/t19-,22+/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VPARFQWPEZIXAX-KNQAVFIVSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 33, 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 "413.1030004" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H20ClNO5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "413.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC(=O)C12CC3=C(C1N(C(=O)C4=CC=CC=C24)CC(=O)OC)C=CC(=C3)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC(=O)[C@]12CC3=C([C@H]1N(C(=O)C4=CC=CC=C24)CC(=O)OC)C=C C(=C3)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 { 729, 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 "413.1030004" } }, count { heavy-atom 29, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }