PC-Compounds ::= { { id { id cid 53301273 }, 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 }, element { 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, c, h, h, 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, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 13, 13, 14, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 24, 24, 26, 26, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 12, 26, 12, 15, 25, 28, 7, 14, 15, 7, 8, 10, 12, 9, 29, 11, 30, 31, 11, 16, 13, 17, 18, 15, 19, 20, 21, 32, 22, 33, 24, 34, 23, 35, 25, 36, 37, 38, 39, 40, 41, 42, 23, 43, 44, 25, 45, 27, 46, 47, 48, 49, 50, 51, 52, 53 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 10, bottom 8, below 12, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 5, top 6, bottom 9, below 29, 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 }, conformers { { x { { 4958, 10, -3 }, { 59361, 10, -4 }, { 73255, 10, -4 }, { 92959, 10, -4 }, { 56782, 10, -4 }, { 53181, 10, -4 }, { 50091, 10, -4 }, { 45124, 10, -4 }, { 4015, 10, -3 }, { 62962, 10, -4 }, { 37086, 10, -4 }, { 56271, 10, -4 }, { 69654, 10, -4 }, { 53692, 10, -4 }, { 66564, 10, -4 }, { 33334, 10, -4 }, { 66028, 10, -4 }, { 26994, 10, -4 }, { 79875, 10, -4 }, { 60383, 10, -4 }, { 4391, 10, -3 }, { 23191, 10, -4 }, { 2, 10, 0 }, { 762, 10, -2 }, { 8317, 10, -3 }, { 5267, 10, -3 }, { 45979, 10, -4 }, { 96086, 10, -4 }, { 46623, 10, -4 }, { 40968, 10, -4 }, { 49263, 10, -4 }, { 59756, 10, -4 }, { 35313, 10, -4 }, { 61826, 10, -4 }, { 25152, 10, -4 }, { 8397, 10, -3 }, { 64991, 10, -4 }, { 64532, 10, -4 }, { 55776, 10, -4 }, { 452, 10, -2 }, { 37846, 10, -4 }, { 42621, 10, -4 }, { 19056, 10, -4 }, { 13942, 10, -4 }, { 78093, 10, -4 }, { 56487, 10, -4 }, { 58144, 10, -4 }, { 41371, 10, -4 }, { 4183, 10, -3 }, { 50586, 10, -4 }, { 90197, 10, -4 }, { 98024, 10, -4 }, { 101975, 10, -4 } }, y { { -16942, 10, -4 }, { -19021, 10, -4 }, { 22294, 10, -4 }, { -8579, 10, -4 }, { 16942, 10, -4 }, { -0, 10, 0 }, { 9511, 10, -4 }, { -5822, 10, -4 }, { 9485, 10, -4 }, { -2079, 10, -4 }, { 28, 10, -4 }, { -9511, 10, -4 }, { 5352, 10, -4 }, { 26453, 10, -4 }, { 14863, 10, -4 }, { 1728, 10, -3 }, { -12034, 10, -4 }, { -229, 10, -3 }, { 3344, 10, -4 }, { 33884, 10, -4 }, { 28532, 10, -4 }, { 15196, 10, -4 }, { 5346, 10, -4 }, { -14278, 10, -4 }, { -6537, 10, -4 }, { -26453, 10, -4 }, { -33884, 10, -4 }, { -18077, 10, -4 }, { 17271, 10, -4 }, { -10424, 10, -4 }, { -10438, 10, -4 }, { 25164, 10, -4 }, { 23156, 10, -4 }, { -16593, 10, -4 }, { -821, 10, -3 }, { 7999, 10, -4 }, { 29735, 10, -4 }, { 38492, 10, -4 }, { 38033, 10, -4 }, { 34596, 10, -4 }, { 29821, 10, -4 }, { 22467, 10, -4 }, { 19816, 10, -4 }, { 4028, 10, -4 }, { -20182, 10, -4 }, { -31338, 10, -4 }, { -23542, 10, -4 }, { -29735, 10, -4 }, { -38492, 10, -4 }, { -38033, 10, -4 }, { -20016, 10, -4 }, { -23966, 10, -4 }, { -16139, 10, -4 } }, style { annotation { wedge-down, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 7, 9, 9, 10, 10, 11, 13, 16, 17, 18, 19, 22, 24 }, aid2 { 12, 29, 11, 16, 13, 17, 18, 19, 22, 24, 23, 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 { 62, 10, 1 } }, { 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 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 5 }, { 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 '00000371E07A38000000000000000000000000000001800000003C60 80000000000078B14000001E00000000000E2CE19806320E83000400880221D218008208002420 000888010E0CC80C263A84B51B86312866C61188A987BADFF29FA0000100001000004000020000 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)-6-isopropyl-3-methoxy-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)-3-methoxy-5-oxo-6-propan-2-yl-6a,11-dihydroinde no[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)-3-methoxy-5-oxo-6-propan-2-yl-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)-3-methoxy-5-oxo-6-propan-2-yl-6a,11-dihydroindeno[1,2-c]isoquinoli ne-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)-3-methoxy-5-oxidanylidene-6-propan-2-yl-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)-6-isopropyl-5-keto-3-methoxy-6a,11-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/C23H25NO4/c1-5-28-22(26)23-13-15-8-6-7-9-17(15)20 (23)24(14(2)3)21(25)18-12-16(27-4)10-11-19(18)23/h6-12,14,20H,5,13H2,1-4H3/t20 -,23+/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZZJOVGCNYLJLEW-OFNKIYASSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 35, 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 "379.17835828" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H25NO4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "379.4" }, { 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=CC=CC=C3C1N(C(=O)C4=C2C=CC(=C4)OC)C(C)C" }, { 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=CC=CC=C3[C@H]1N(C(=O)C4=C2C=CC(=C4)OC)C( C)C" }, { 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 { 558, 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 "379.17835828" } }, count { heavy-atom 28, 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 } } }