PC-Compounds ::= { { id { id cid 56589232 }, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83 }, element { o, o, o, o, o, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 15, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 26, 26, 27, 27, 27, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 33, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39 }, aid2 { 10, 13, 17, 30, 16, 17, 25, 11, 16, 20, 25, 33, 69, 9, 10, 11, 17, 12, 40, 41, 18, 42, 14, 16, 19, 43, 14, 15, 44, 45, 21, 22, 23, 46, 47, 48, 25, 49, 50, 24, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 26, 62, 63, 27, 28, 29, 64, 65, 32, 66, 31, 67, 68, 70, 71, 72, 32, 73, 74, 75, 76, 34, 77, 78, 35, 36, 37, 79, 38, 80, 39, 81, 39, 82, 83 }, order { single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 11, bottom 10, below 17, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 1, top 8, bottom 18, below 42, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 9, top 16, bottom 19, below 43, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 15, bottom 14, below 44, parity counterclockwise, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83 }, conformers { { x { { 115942, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 101362, 10, -4 }, { 63301, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 106882, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 115942, 10, -4 }, { 106882, 10, -4 }, { 124583, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 113221, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 133224, 10, -4 }, { 129617, 10, -4 }, { 11955, 10, -3 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 85297, 10, -4 }, { 93267, 10, -4 }, { 112977, 10, -4 }, { 80622, 10, -4 }, { 123312, 10, -4 }, { 10681, 10, -3 }, { 108426, 10, -4 }, { 117152, 10, -4 }, { 118016, 10, -4 }, { 67976, 10, -4 }, { 75947, 10, -4 }, { 95388, 10, -4 }, { 91403, 10, -4 }, { 136345, 10, -4 }, { 138582, 10, -4 }, { 130104, 10, -4 }, { 124259, 10, -4 }, { 132737, 10, -4 }, { 134974, 10, -4 }, { 124907, 10, -4 }, { 116429, 10, -4 }, { 114193, 10, -4 }, { 74516, 10, -4 }, { 78501, 10, -4 }, { 91403, 10, -4 }, { 95388, 10, -4 }, { 66592, 10, -4 }, { 95388, 10, -4 }, { 91403, 10, -4 }, { 54641, 10, -4 }, { 83082, 10, -4 }, { 89282, 10, -4 }, { 95482, 10, -4 }, { 84607, 10, -4 }, { 76636, 10, -4 }, { 69841, 10, -4 }, { 65856, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { -17708, 10, -4 }, { -325, 10, -2 }, { -25, 10, -2 }, { -36897, 10, -4 }, { -75, 10, -2 }, { -25, 10, -2 }, { -225, 10, -2 }, { -175, 10, -2 }, { -225, 10, -2 }, { -22847, 10, -4 }, { -75, 10, -2 }, { -175, 10, -2 }, { -7292, 10, -4 }, { -2153, 10, -4 }, { -2258, 10, -4 }, { -75, 10, -2 }, { -275, 10, -2 }, { -3058, 10, -3 }, { -225, 10, -2 }, { 75, 10, -2 }, { 2775, 10, -4 }, { -10899, 10, -4 }, { 6382, 10, -4 }, { 125, 10, -2 }, { -175, 10, -2 }, { 225, 10, -2 }, { 275, 10, -2 }, { 275, 10, -2 }, { 375, 10, -2 }, { -425, 10, -2 }, { 425, 10, -2 }, { 375, 10, -2 }, { -175, 10, -2 }, { -225, 10, -2 }, { -325, 10, -2 }, { -175, 10, -2 }, { -375, 10, -2 }, { -225, 10, -2 }, { -325, 10, -2 }, { -2725, 10, -3 }, { -2725, 10, -3 }, { -23982, 10, -4 }, { -237, 10, -2 }, { -11528, 10, -4 }, { 4046, 10, -4 }, { -34511, 10, -4 }, { -35375, 10, -4 }, { -2665, 10, -3 }, { -2725, 10, -3 }, { -2725, 10, -3 }, { 6423, 10, -4 }, { 13326, 10, -4 }, { -2583, 10, -4 }, { 5896, 10, -4 }, { 8132, 10, -4 }, { -1402, 10, -3 }, { -16257, 10, -4 }, { -7779, 10, -4 }, { 9503, 10, -4 }, { 1174, 10, -3 }, { 3262, 10, -4 }, { 13577, 10, -4 }, { 6674, 10, -4 }, { 21674, 10, -4 }, { 28577, 10, -4 }, { 244, 10, -2 }, { 36423, 10, -4 }, { 43326, 10, -4 }, { -287, 10, -2 }, { -425, 10, -2 }, { -487, 10, -2 }, { -425, 10, -2 }, { 4725, 10, -3 }, { 4725, 10, -3 }, { 43326, 10, -4 }, { 36423, 10, -4 }, { -1275, 10, -3 }, { -1275, 10, -3 }, { -356, 10, -2 }, { -113, 10, -2 }, { -437, 10, -2 }, { -194, 10, -2 }, { -356, 10, -2 } }, style { annotation { wedge-down, wedge-down, wedge-down, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 10, 12, 13, 34, 34, 35, 36, 37, 38 }, aid2 { 17, 18, 19, 44, 35, 36, 37, 38, 39, 39 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 974, 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 1 }, { 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 10 }, { 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 '00000371F07F38000000000000000000000000000000000000003C40 81000000000000810000001E00100000000F1CE19806320883C00400880225D258008200002002 0008888108048808243E80B11186300867F60088A8079DDF82CF00000000000000000000000000 000000000000000000'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 "methyl (3R,4aR,5R,7R)-3-[2-(benzylamino)-2-oxo-ethyl]-7-tert-butyl-1-[2-(cyclohexen- 1-yl)ethyl]-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxyl ate" }, { 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 "(3R,4aR,5R,7R)-7-tert-butyl-1-[2-(1-cyclohexenyl)ethyl]-5- methyl-2-oxo-3-[2-oxo-2-[(phenylmethyl)amino]ethyl]-3,4,5,7-tetrahydropyrano[4 ,3-b]pyridine-4a-carboxylic acid methyl 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 "methyl (3R,4aR,5R,7R)-3-[2-(benzylamino)-2-oxoeth yl]-7-tert-butyl-1-[2-(cyclohexen-1-yl)ethyl]-5-methyl-2-oxo-3,4,5,7-te trahydropyrano[4,3-b]pyridine-4a-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 "methyl (3R,4aR,5R,7R)-3-[2-(benzylamino)-2-oxoethyl]-7-tert-butyl-1-[2-(cyclohexen-1 -yl)ethyl]-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxyla te" }, { 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 "methyl (3R,4aR,5R,7R)-7-tert-butyl-1-[2-(cyclohexen-1-yl)ethyl]-5-methyl-2-oxidanyli dene-3-[2-oxidanylidene-2-[(phenylmethyl)amino]ethyl]-3,4,5,7-tetrahydropyrano [4,3-b]pyridine-4a-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 "(3R,4aR,5R,7R)-3-[2-(benzylamino)-2-keto-ethyl]-7-tert-but yl-1-[2-(cyclohexen-1-yl)ethyl]-2-keto-5-methyl-3,4,5,7-tetrahydropyrano[4,3-b ]pyridine-4a-carboxylic acid methyl 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/C32H44N2O5/c1-22-32(30(37)38-5)20-25(18-28(35)33- 21-24-14-10-7-11-15-24)29(36)34(17-16-23-12-8-6-9-13-23)26(32)19-27(39-22)31(2 ,3)4/h7,10-12,14-15,19,22,25,27H,6,8-9,13,16-18,20-21H2,1-5H3,(H,33,35)/t22-,2 5+,27-,32+/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PIPYNSBMRCFRKC-PICMWPILSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 43, 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 "536.32502251" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C32H44N2O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "536.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1C2(CC(C(=O)N(C2=CC(O1)C(C)(C)C)CCC3=CCCCC3)CC(=O)NCC4=C C=CC=C4)C(=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 "C[C@@H]1[C@]2(C[C@@H](C(=O)N(C2=C[C@@H](O1)C(C)(C)C)CCC3=C CCCC3)CC(=O)NCC4=CC=CC=C4)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 { 849, 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 "536.32502251" } }, count { heavy-atom 39, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }