PC-Compounds ::= { { id { id cid 44592945 }, 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 }, element { 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, 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, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 17, 17, 18, 19, 19, 19, 20, 21, 21, 22, 22, 23, 25, 25, 25, 26, 26, 26 }, aid2 { 16, 23, 25, 24, 26, 6, 14, 19, 6, 16, 18, 7, 8, 10, 12, 15, 9, 11, 27, 13, 17, 28, 11, 29, 30, 31, 32, 16, 33, 34, 14, 35, 36, 37, 38, 20, 39, 18, 21, 22, 20, 40, 41, 42, 23, 43, 24, 44, 24, 45, 46, 47, 48, 49, 50 }, 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, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 5, bottom 7, below 8, parity any, type tetrahedral }, tetrahedral { center 7, above 6, top 10, bottom 12, below 15, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 6, top 9, bottom 11, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 13, bottom 17, below 28, 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 }, conformers { { x { { 40157, 10, -4 }, { 33957, 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 }, { 40014, 10, -4 }, { 36028, 10, -4 }, { 37819, 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 }, { 43538, 10, -4 }, { 40214, 10, -4 }, { 321, 10, -2 }, { 24904, 10, -4 }, { 16207, 10, -4 }, { 15096, 10, -4 } }, y { { -18319, 10, -4 }, { 22005, 10, -4 }, { 3081, 10, -4 }, { -1151, 10, -3 }, { -1151, 10, -3 }, { -15337, 10, -4 }, { -25245, 10, -4 }, { -2271, 10, -4 }, { 10794, 10, -4 }, { -17759, 10, -4 }, { -7951, 10, -4 }, { -27557, 10, -4 }, { 6967, 10, -4 }, { -2271, 10, -4 }, { -31229, 10, -4 }, { -19086, 10, -4 }, { 6967, 10, -4 }, { -2271, 10, -4 }, { -17308, 10, -4 }, { -27233, 10, -4 }, { 15328, 10, -4 }, { -379, 10, -3 }, { 14048, 10, -4 }, { 4425, 10, -4 }, { 31229, 10, -4 }, { 10991, 10, -4 }, { 1715, 10, -4 }, { 19294, 10, -4 }, { -22826, 10, -4 }, { -15523, 10, -4 }, { -8704, 10, -4 }, { -2164, 10, -4 }, { -30228, 10, -4 }, { -33402, 10, -4 }, { 7777, 10, -4 }, { 13114, 10, -4 }, { -6046, 10, -4 }, { 1503, 10, -4 }, { -37388, 10, -4 }, { -18997, 10, -4 }, { -11719, 10, -4 }, { -30893, 10, -4 }, { 21028, 10, -4 }, { -9545, 10, -4 }, { 28834, 10, -4 }, { 36948, 10, -4 }, { 33624, 10, -4 }, { 14784, 10, -4 }, { 15895, 10, -4 }, { 7198, 10, -4 } }, style { annotation { wavy, wedge-up, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 7, 9, 17, 17, 18, 21, 22, 23 }, aid2 { 8, 10, 28, 18, 21, 22, 23, 24, 24 } } } } } }, 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 { 68, 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 2 }, { 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 000888010EEC888D2632C4B19B84302A6EC51BCAE827BCD8F38FA0400102000240004080020400 048001000001000000'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)-11,12-dimethoxy-5,15-diazahexacyclo[13.4.2.01, 16.05,16.08,17.09,14]henicosa-2,9,11,13-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)-11,12-dimethoxy-5,15-diazahexacyclo[13.4.2.01, 16.05,16.08,17.09,14]heneicosa-2,9,11,13-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)-11,12-dimethoxy-5,15-diaz ahexacyclo[13.4.2.01,16.05,16.08,17.09,1 4]henicosa-2,9,11,13-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)-11,12-dimethoxy-5,15-diazahexacyclo[13.4.2.01, 16.05,16.08,17.09,14]henicosa-2,9,11,13-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)-11,12-dimethoxy-5,15-diazahexacyclo[13.4.2.01, 16.05,16.08,17.09,14]henicosa-2,9,11,13-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)-11,12-dimethoxy-5,15-diazahexacyclo[13.4.2.01, 16.05,16.08,17.09,14]heneicosa-2,9,11,13-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/C21H24N2O3/c1-25-17-10-14-13-5-9-22-8-3-6-20-7-4- 15(13)21(20,22)23(19(24)12-20)16(14)11-18(17)26-2/h3,6,10-11,13,15H,4-5,7-9,12 H2,1-2H3/t13-,15+,20-,21?/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BOPPUHZKIKFBHH-BTMSGPRDSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 21, 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 "352.17869263" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H24N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "352.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C2C(=C1)C3CCN4CC=CC56C4(C3CC5)N2C(=O)C6)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C2C(=C1)[C@@H]3CCN4CC=C[C@]56C4([C@@H]3CC5)N2C(=O )C6)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 { 42, 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 "352.17869263" } }, count { heavy-atom 26, 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 } } }