PC-Compounds ::= { { id { id cid 10019039 }, 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 }, element { o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 16, 16, 17, 18, 18, 18, 19, 20, 20, 21, 21, 22, 23, 24, 24, 24 }, aid2 { 15, 22, 24, 5, 13, 18, 5, 15, 17, 6, 7, 9, 11, 14, 8, 10, 25, 12, 16, 26, 10, 27, 28, 29, 30, 15, 31, 32, 13, 33, 34, 35, 36, 19, 37, 17, 20, 21, 19, 38, 39, 40, 23, 41, 22, 42, 23, 43, 44, 45, 46 }, order { 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, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 3, top 4, bottom 6, below 7, parity any, type tetrahedral }, tetrahedral { center 6, above 5, top 9, bottom 11, below 14, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 5, top 8, bottom 10, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 12, bottom 16, below 26, 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 }, conformers { { x { { 40157, 10, -4 }, { 26118, 10, -4 }, { 75042, 10, -4 }, { 56564, 10, -4 }, { 65803, 10, -4 }, { 64997, 10, -4 }, { 62142, 10, -4 }, { 65803, 10, -4 }, { 71449, 10, -4 }, { 7023, 10, -3 }, { 55329, 10, -4 }, { 75042, 10, -4 }, { 78868, 10, -4 }, { 72984, 10, -4 }, { 50127, 10, -4 }, { 56564, 10, -4 }, { 52737, 10, -4 }, { 83164, 10, -4 }, { 82129, 10, -4 }, { 50351, 10, -4 }, { 42432, 10, -4 }, { 36028, 10, -4 }, { 40014, 10, -4 }, { 2, 10, 0 }, { 57394, 10, -4 }, { 65803, 10, -4 }, { 75022, 10, -4 }, { 77232, 10, -4 }, { 76384, 10, -4 }, { 72454, 10, -4 }, { 49734, 10, -4 }, { 57397, 10, -4 }, { 81188, 10, -4 }, { 75851, 10, -4 }, { 83787, 10, -4 }, { 83787, 10, -4 }, { 72269, 10, -4 }, { 8913, 10, -3 }, { 8585, 10, -3 }, { 87133, 10, -4 }, { 5279, 10, -3 }, { 40126, 10, -4 }, { 36258, 10, -4 }, { 24904, 10, -4 }, { 16207, 10, -4 }, { 15096, 10, -4 } }, y { { -11201, 10, -4 }, { 10198, 10, -4 }, { -4393, 10, -4 }, { -4393, 10, -4 }, { -822, 10, -3 }, { -18128, 10, -4 }, { 4846, 10, -4 }, { 17912, 10, -4 }, { -10641, 10, -4 }, { -834, 10, -4 }, { -2044, 10, -3 }, { 14085, 10, -4 }, { 4846, 10, -4 }, { -24112, 10, -4 }, { -11969, 10, -4 }, { 14085, 10, -4 }, { 4846, 10, -4 }, { -1019, 10, -3 }, { -20116, 10, -4 }, { 22445, 10, -4 }, { 3327, 10, -4 }, { 11542, 10, -4 }, { 21165, 10, -4 }, { 18108, 10, -4 }, { 8832, 10, -4 }, { 26412, 10, -4 }, { -15708, 10, -4 }, { -8406, 10, -4 }, { -1587, 10, -4 }, { 4953, 10, -4 }, { -23111, 10, -4 }, { -26285, 10, -4 }, { 14894, 10, -4 }, { 20232, 10, -4 }, { 1072, 10, -4 }, { 862, 10, -3 }, { -3027, 10, -3 }, { -1188, 10, -3 }, { -4602, 10, -4 }, { -23776, 10, -4 }, { 28146, 10, -4 }, { -2428, 10, -4 }, { 26099, 10, -4 }, { 21902, 10, -4 }, { 23013, 10, -4 }, { 14315, 10, -4 } }, style { annotation { wavy, wedge-up, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 6, 8, 16, 16, 17, 20, 21, 22 }, aid2 { 7, 9, 26, 17, 20, 21, 23, 22, 23 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 633, 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 3 }, { 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 1 }, { 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 '00000371E07B30000000000000000000000000000001E20000003C58 81000000162C58B10000001E00000000000F0CC1980633C6830004008802255250008208002122 000888010E6C888C2632C4B19B8430286EC51BC8E8279CD8F38FA0000002000200004000000400 040001000001000000'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 "(1S,8R,17R)-12-methoxy-5,15-diazahexacyclo[13.4.2.01,16.05 ,16.08,17.09,14]henicosa-2,9(14),10,12-tetraen-21-one" }, { 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 "(1S,8R,17R)-12-methoxy-5,15-diazahexacyclo[13.4.2.01,16.05 ,16.08,17.09,14]heneicosa-2,9(14),10,12-tetraen-21-one" }, { 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 "(1S,8R,17R)-12-methoxy-5,15-diazahexa cyclo[13.4.2.01,16.05,16.08,17.09,14]henicosa-2,9(14),10,12-tetraen-21-one" }, { 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 "(1S,8R,17R)-12-methoxy-5,15-diazahexacyclo[13.4.2.01,16.05 ,16.08,17.09,14]henicosa-2,9(14),10,12-tetraen-21-one" }, { 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 "(1S,8R,17R)-12-methoxy-5,15-diazahexacyclo[13.4.2.01,16.05 ,16.08,17.09,14]henicosa-2,9(14),10,12-tetraen-21-one" }, { 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 "(1S,8R,17R)-12-methoxy-5,15-diazahexacyclo[13.4.2.01,16.05 ,16.08,17.09,14]heneicosa-2,9(14),10,12-tetraen-21-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H22N2O2/c1-24-13-3-4-15-14-6-10-21-9-2-7-19-8- 5-16(14)20(19,21)22(17(15)11-13)18(23)12-19/h2-4,7,11,14,16H,5-6,8-10,12H2,1H3 /t14-,16+,19-,20?/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GHZIYRPRBMQWSP-UFANWAFLSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 22, 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 "322.168127949" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H22N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "322.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC2=C(C=C1)C3CCN4CC=CC56C4(C3CC5)N2C(=O)C6" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC2=C(C=C1)[C@@H]3CCN4CC=C[C@]56C4([C@@H]3CC5)N2C(=O) C6" }, { 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 { 328, 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 "322.168127949" } }, count { heavy-atom 24, atom-chiral 4, atom-chiral-def 3, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }