PC-Compounds ::= { { id { id cid 6018 }, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 12, 13, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 22, 22, 22, 23, 23, 23 }, aid2 { 11, 20, 22, 21, 23, 5, 7, 9, 8, 10, 24, 7, 11, 12, 25, 26, 27, 11, 28, 29, 13, 30, 31, 14, 16, 15, 32, 33, 14, 34, 35, 17, 18, 19, 36, 20, 37, 21, 38, 39, 40, 41, 42, 43, 44, 21, 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, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 4, top 8, bottom 10, below 24, parity any, type tetrahedral }, tetrahedral { center 6, above 7, top 11, bottom 12, below 25, 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 }, conformers { { x { { 64082, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 63961, 10, -4 }, { 55301, 10, -4 }, { 73142, 10, -4 }, { 73062, 10, -4 }, { 55141, 10, -4 }, { 63961, 10, -4 }, { 46641, 10, -4 }, { 64121, 10, -4 }, { 81821, 10, -4 }, { 55301, 10, -4 }, { 46641, 10, -4 }, { 90462, 10, -4 }, { 37702, 10, -4 }, { 37702, 10, -4 }, { 99142, 10, -4 }, { 90424, 10, -4 }, { 28641, 10, -4 }, { 28641, 10, -4 }, { 20038, 10, -4 }, { 20038, 10, -4 }, { 60647, 10, -4 }, { 73154, 10, -4 }, { 75107, 10, -4 }, { 79178, 10, -4 }, { 5296, 10, -3 }, { 49049, 10, -4 }, { 66082, 10, -4 }, { 70067, 10, -4 }, { 85825, 10, -4 }, { 77854, 10, -4 }, { 51316, 10, -4 }, { 59286, 10, -4 }, { 9582, 10, -3 }, { 37773, 10, -4 }, { 37773, 10, -4 }, { 102221, 10, -4 }, { 104523, 10, -4 }, { 96062, 10, -4 }, { 84224, 10, -4 }, { 904, 10, -2 }, { 96624, 10, -4 }, { 26238, 10, -4 }, { 20062, 10, -4 }, { 13839, 10, -4 }, { 13839, 10, -4 }, { 20062, 10, -4 }, { 26238, 10, -4 } }, y { { 27967, 10, -4 }, { 2516, 10, -4 }, { -17967, 10, -4 }, { -2726, 10, -4 }, { 2274, 10, -4 }, { 12759, 10, -4 }, { 2343, 10, -4 }, { 1269, 10, -3 }, { -12726, 10, -4 }, { -2726, 10, -4 }, { 17967, 10, -4 }, { 17726, 10, -4 }, { -17726, 10, -4 }, { -12726, 10, -4 }, { 12692, 10, -4 }, { 2621, 10, -4 }, { -18072, 10, -4 }, { 17659, 10, -4 }, { 2692, 10, -4 }, { -2517, 10, -4 }, { -12934, 10, -4 }, { 12516, 10, -4 }, { -27967, 10, -4 }, { 5416, 10, -4 }, { 18959, 10, -4 }, { -351, 10, -3 }, { 3357, 10, -4 }, { 18494, 10, -4 }, { 11534, 10, -4 }, { -18552, 10, -4 }, { -11649, 10, -4 }, { 2246, 10, -3 }, { 2249, 10, -3 }, { -22475, 10, -4 }, { -22475, 10, -4 }, { 9571, 10, -4 }, { 8821, 10, -4 }, { -24272, 10, -4 }, { 12277, 10, -4 }, { 20738, 10, -4 }, { 2304, 10, -3 }, { 2716, 10, -4 }, { -3508, 10, -4 }, { 2668, 10, -4 }, { 12492, 10, -4 }, { 18716, 10, -4 }, { 1254, 10, -3 }, { -27991, 10, -4 }, { -34167, 10, -4 }, { -27943, 10, -4 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 6, 10, 10, 14, 16, 17, 20 }, aid2 { 8, 12, 14, 16, 17, 20, 21, 21 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 425, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value ival 4 }, { 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 "2021.10.14" }, value binary '00000371E07A30000000000000000000000000000000000000003C58 80000000000000B10000001E00000000000D2CC198063206830004008802A05200008208002020 000088010E8C880D263A84B11B84302A64C0118AA807B8D8F38EA0000100001040004000020000 208000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]q uinolizin-2-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrob enzo[a]quinolizin-2-one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hex ahydrobenzo[a]quinolizin-2-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrob enzo[a]quinolizin-2-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrob enzo[a]quinolizin-2-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]q uinolizin-2-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19( 23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "MKJIEFSOBYUXJB-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 29, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "317.19909372" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C19H27NO3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "317.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)CC1CN2CCC3=CC(=C(C=C3C2CC1=O)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)CC1CN2CCC3=CC(=C(C=C3C2CC1=O)OC)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 388, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "317.19909372" } }, count { heavy-atom 23, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }