PC-Compounds ::= { { id { id cid 60129116 }, 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 }, element { o, o, o, o, 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, 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 }, radical { { aid 22, type doublet } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 20, 21, 22, 22, 23, 25, 25, 26, 26, 26, 27, 27, 27, 28, 29, 29, 30, 31, 31, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 39 }, aid2 { 13, 47, 15, 48, 16, 49, 19, 20, 23, 58, 24, 30, 61, 39, 14, 26, 27, 24, 56, 57, 13, 14, 15, 40, 19, 20, 16, 41, 17, 42, 18, 43, 21, 22, 44, 19, 24, 45, 21, 23, 25, 46, 28, 28, 29, 50, 51, 52, 53, 54, 55, 30, 31, 33, 32, 32, 59, 60, 34, 35, 36, 62, 37, 63, 38, 64, 38, 65, 39, 66 }, order { single, single, single, single, single, single, double, double, single, single, double, 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, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 13, top 14, bottom 15, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 12, bottom 19, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 10, top 16, bottom 12, below 41, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 2, top 12, bottom 17, below 42, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 3, top 14, bottom 18, below 43, parity any, type tetrahedral }, tetrahedral { center 17, above 15, top 22, bottom 21, below 44, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 16, top 19, bottom 24, below 45, parity any, 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 }, conformers { { x { { 60678, 10, -4 }, { 69338, 10, -4 }, { 34037, 10, -4 }, { 46839, 10, -4 }, { 69338, 10, -4 }, { 86822, 10, -4 }, { 34075, 10, -4 }, { 105194, 10, -4 }, { 113449, 10, -4 }, { 51854, 10, -4 }, { 25357, 10, -4 }, { 60678, 10, -4 }, { 60678, 10, -4 }, { 51738, 10, -4 }, { 69338, 10, -4 }, { 42678, 10, -4 }, { 77998, 10, -4 }, { 42678, 10, -4 }, { 51738, 10, -4 }, { 69338, 10, -4 }, { 77998, 10, -4 }, { 86938, 10, -4 }, { 86938, 10, -4 }, { 34037, 10, -4 }, { 95998, 10, -4 }, { 43252, 10, -4 }, { 60572, 10, -4 }, { 95998, 10, -4 }, { 10531, 10, -3 }, { 10531, 10, -3 }, { 114748, 10, -4 }, { 114748, 10, -4 }, { 105194, 10, -4 }, { 113796, 10, -4 }, { 96477, 10, -4 }, { 113681, 10, -4 }, { 96361, 10, -4 }, { 104963, 10, -4 }, { 104847, 10, -4 }, { 68039, 10, -4 }, { 57149, 10, -4 }, { 63969, 10, -4 }, { 37302, 10, -4 }, { 77933, 10, -4 }, { 37302, 10, -4 }, { 86866, 10, -4 }, { 57578, 10, -4 }, { 74707, 10, -4 }, { 28656, 10, -4 }, { 4009, 10, -3 }, { 37919, 10, -4 }, { 46414, 10, -4 }, { 57534, 10, -4 }, { 65976, 10, -4 }, { 63609, 10, -4 }, { 2, 10, 0 }, { 25334, 10, -4 }, { 92155, 10, -4 }, { 120105, 10, -4 }, { 120105, 10, -4 }, { 110528, 10, -4 }, { 119201, 10, -4 }, { 91144, 10, -4 }, { 119014, 10, -4 }, { 90956, 10, -4 }, { 99443, 10, -4 } }, y { { 30968, 10, -4 }, { -4032, 10, -4 }, { 5726, 10, -4 }, { 35032, 10, -4 }, { 35968, 10, -4 }, { 36314, 10, -4 }, { 36209, 10, -4 }, { 36745, 10, -4 }, { -39906, 10, -4 }, { -4378, 10, -4 }, { 21243, 10, -4 }, { 10968, 10, -4 }, { 20968, 10, -4 }, { 5621, 10, -4 }, { 5968, 10, -4 }, { 1076, 10, -3 }, { 10968, 10, -4 }, { 21176, 10, -4 }, { 26315, 10, -4 }, { 25968, 10, -4 }, { 20968, 10, -4 }, { 5621, 10, -4 }, { 26315, 10, -4 }, { 2621, 10, -3 }, { 1076, 10, -3 }, { -9478, 10, -4 }, { -9278, 10, -4 }, { 21176, 10, -4 }, { 5191, 10, -4 }, { 26745, 10, -4 }, { 10543, 10, -4 }, { 21393, 10, -4 }, { -4809, 10, -4 }, { -9909, 10, -4 }, { -9708, 10, -4 }, { -19908, 10, -4 }, { -19708, 10, -4 }, { -24807, 10, -4 }, { -34807, 10, -4 }, { 15218, 10, -4 }, { 2594, 10, -4 }, { 2868, 10, -4 }, { 13849, 10, -4 }, { 2468, 10, -4 }, { 18086, 10, -4 }, { -578, 10, -4 }, { 36337, 10, -4 }, { -7132, 10, -4 }, { 8806, 10, -4 }, { -4145, 10, -4 }, { -1264, 10, -3 }, { -14811, 10, -4 }, { -14682, 10, -4 }, { -12315, 10, -4 }, { -3873, 10, -4 }, { 24364, 10, -4 }, { 15043, 10, -4 }, { 39476, 10, -4 }, { 7422, 10, -4 }, { 24514, 10, -4 }, { 39906, 10, -4 }, { -6871, 10, -4 }, { -6546, 10, -4 }, { -2307, 10, -3 }, { -22745, 10, -4 }, { -37844, 10, -4 } }, style { annotation { wedge-up, wedge-up, wedge-up, wedge-up, wavy, wedge-up, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 13, 14, 15, 16, 17, 18, 25, 25, 28, 29, 30, 31, 33, 33, 34, 35, 36, 37 }, aid2 { 40, 1, 10, 2, 3, 44, 24, 28, 29, 30, 31, 32, 32, 34, 35, 36, 37, 38, 38 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 108, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 10 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 6 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07B3C000000000000000000000000000000000000003060 C1820000000000C14000001E00100800000D7CE198063206834002008802A95290020200002420 000888014E08C80A373E8A951284710027F011189987FEFFF7EEE000030000180000C200069400 342000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C28H27N2O9/c1-30(2)21-20-22(33)15-9-14-13(12-5-3- 11(10-31)4-6-12)7-8-16(32)17(14)23(34)18(15)25(36)28(20,39)26(37)19(24(21)35)2 7(29)38/h3-10,15,19-22,24,32-35,39H,1-2H3,(H2,29,38)/t15-,19?,20-,21+,22+,24?, 28+/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "IOERWXHMUWXZQQ-WAOSQKBGSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 1, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "535.17165544" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C28H27N2O9" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "535.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CN(C)C1C2C(C3[CH]C4=C(C=CC(=C4C(=C3C(=O)C2(C(=O)C(C1O)C(=O )N)O)O)O)C5=CC=C(C=C5)C=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CN(C)[C@@H]1[C@H]2[C@@H]([C@H]3[CH]C4=C(C=CC(=C4C(=C3C(=O) [C@]2(C(=O)C(C1O)C(=O)N)O)O)O)C5=CC=C(C=C5)C=O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 199, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "535.17165544" } }, count { heavy-atom 39, atom-chiral 7, atom-chiral-def 5, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }