PC-Compounds ::= { { id { id cid 53301279 }, 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, 56 }, element { o, 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, 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, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 15, 15, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 25, 25, 27, 27, 27, 29, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 14, 27, 14, 16, 26, 30, 28, 31, 28, 9, 16, 17, 9, 10, 12, 14, 11, 32, 13, 33, 34, 13, 18, 15, 20, 19, 16, 21, 22, 35, 36, 23, 37, 24, 38, 25, 39, 26, 40, 28, 41, 42, 24, 43, 44, 26, 45, 29, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, order { single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, 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 32, 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, 56 }, conformers { { x { { 4958, 10, -3 }, { 59361, 10, -4 }, { 73255, 10, -4 }, { 92959, 10, -4 }, { 63984, 10, -4 }, { 47512, 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 }, { 66564, 10, -4 }, { 53692, 10, -4 }, { 33334, 10, -4 }, { 26994, 10, -4 }, { 66028, 10, -4 }, { 79875, 10, -4 }, { 60383, 10, -4 }, { 23191, 10, -4 }, { 2, 10, 0 }, { 762, 10, -2 }, { 8317, 10, -3 }, { 5267, 10, -3 }, { 57293, 10, -4 }, { 45979, 10, -4 }, { 96086, 10, -4 }, { 60894, 10, -4 }, { 46623, 10, -4 }, { 40968, 10, -4 }, { 49263, 10, -4 }, { 49875, 10, -4 }, { 48218, 10, -4 }, { 35313, 10, -4 }, { 25152, 10, -4 }, { 61826, 10, -4 }, { 8397, 10, -3 }, { 642, 10, -2 }, { 65858, 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 }, { 66791, 10, -4 }, { 58978, 10, -4 }, { 54998, 10, -4 } }, y { { -30168, 10, -4 }, { -32247, 10, -4 }, { 9068, 10, -4 }, { -21805, 10, -4 }, { 376, 10, -2 }, { 32247, 10, -4 }, { 3716, 10, -4 }, { -13226, 10, -4 }, { -3716, 10, -4 }, { -19048, 10, -4 }, { -3742, 10, -4 }, { -15305, 10, -4 }, { -13198, 10, -4 }, { -22737, 10, -4 }, { -7874, 10, -4 }, { 1637, 10, -4 }, { 13226, 10, -4 }, { 4053, 10, -4 }, { -15516, 10, -4 }, { -2526, 10, -3 }, { -9882, 10, -4 }, { 20658, 10, -4 }, { 197, 10, -3 }, { -7881, 10, -4 }, { -27504, 10, -4 }, { -19764, 10, -4 }, { -39679, 10, -4 }, { 30168, 10, -4 }, { -4711, 10, -3 }, { -31304, 10, -4 }, { 4711, 10, -3 }, { 4045, 10, -4 }, { -2365, 10, -3 }, { -23664, 10, -4 }, { 18112, 10, -4 }, { 10316, 10, -4 }, { 9929, 10, -4 }, { -21436, 10, -4 }, { -2982, 10, -3 }, { -5227, 10, -4 }, { 15772, 10, -4 }, { 23568, 10, -4 }, { 659, 10, -3 }, { -9198, 10, -4 }, { -33408, 10, -4 }, { -44564, 10, -4 }, { -36768, 10, -4 }, { -42962, 10, -4 }, { -51718, 10, -4 }, { -51259, 10, -4 }, { -33242, 10, -4 }, { -37193, 10, -4 }, { -29365, 10, -4 }, { 49026, 10, -4 }, { 53007, 10, -4 }, { 45194, 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, 18, 19, 20, 21, 23, 25 }, aid2 { 14, 32, 13, 18, 15, 20, 19, 21, 23, 24, 25, 26, 24, 26 } } } } } }, 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 { 71, 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 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 8 }, { 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)-3-methoxy-6-(3-methoxy-3-oxo-propyl)-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-6-(3-methoxy-3-oxopropyl)-5-oxo-6a,11 -dihydroindeno[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-6-(3-methoxy-3-oxopropyl)-5- oxo-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-6-(3-methoxy-3-oxopropyl)-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)-3-methoxy-6-(3-methoxy-3-oxidanylidene-propyl)-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)-5-keto-6-(3-keto-3-methoxy-propyl)-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/C24H25NO6/c1-4-31-23(28)24-14-15-7-5-6-8-17(15)21 (24)25(12-11-20(26)30-3)22(27)18-13-16(29-2)9-10-19(18)24/h5-10,13,21H,4,11-12 ,14H2,1-3H3/t21-,24+/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RCNLHBRTFFFOHX-QPPBQGQZSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 25, 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 "423.16818752" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H25NO6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "423.5" }, { 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)CCC(=O)OC" }, { 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)CC C(=O)OC" }, { 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 { 821, 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 "423.16818752" } }, count { heavy-atom 31, 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 } } }