PC-Compounds ::= { { id { id cid 72677150 }, 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 }, element { o, o, o, o, n, 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, 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, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 28, 28, 29, 29, 30, 30, 30 }, aid2 { 19, 58, 18, 28, 29, 27, 30, 9, 10, 17, 11, 14, 18, 13, 16, 22, 9, 10, 11, 12, 31, 32, 33, 34, 35, 36, 13, 15, 14, 19, 37, 16, 21, 23, 38, 39, 40, 20, 41, 42, 24, 25, 43, 26, 44, 45, 46, 47, 27, 48, 28, 49, 50, 29, 51, 52, 27, 53, 54, 55, 56, 57, 59, 60, 61 }, order { 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, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 6, top 13, bottom 19, below 37, 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 }, conformers { { x { { 63966, 10, -4 }, { 89946, 10, -4 }, { 115927, 10, -4 }, { 2411, 10, -3 }, { 72626, 10, -4 }, { 81286, 10, -4 }, { 54503, 10, -4 }, { 72626, 10, -4 }, { 65555, 10, -4 }, { 79697, 10, -4 }, { 81286, 10, -4 }, { 63966, 10, -4 }, { 63966, 10, -4 }, { 72626, 10, -4 }, { 54503, 10, -4 }, { 48667, 10, -4 }, { 72626, 10, -4 }, { 89946, 10, -4 }, { 72626, 10, -4 }, { 98606, 10, -4 }, { 5043, 10, -3 }, { 51397, 10, -4 }, { 38353, 10, -4 }, { 107267, 10, -4 }, { 98606, 10, -4 }, { 4014, 10, -3 }, { 3406, 10, -3 }, { 115927, 10, -4 }, { 107267, 10, -4 }, { 2, 10, 0 }, { 61171, 10, -4 }, { 61171, 10, -4 }, { 84081, 10, -4 }, { 84081, 10, -4 }, { 83406, 10, -4 }, { 87392, 10, -4 }, { 77995, 10, -4 }, { 66426, 10, -4 }, { 72626, 10, -4 }, { 78826, 10, -4 }, { 78732, 10, -4 }, { 74746, 10, -4 }, { 98606, 10, -4 }, { 54128, 10, -4 }, { 5729, 10, -3 }, { 49471, 10, -4 }, { 45504, 10, -4 }, { 34771, 10, -4 }, { 111252, 10, -4 }, { 103281, 10, -4 }, { 92501, 10, -4 }, { 96486, 10, -4 }, { 37635, 10, -4 }, { 122033, 10, -4 }, { 118048, 10, -4 }, { 103281, 10, -4 }, { 111252, 10, -4 }, { 63966, 10, -4 }, { 14348, 10, -4 }, { 17452, 10, -4 }, { 25652, 10, -4 } }, y { { 26471, 10, -4 }, { 21471, 10, -4 }, { -3529, 10, -4 }, { -9865, 10, -4 }, { -22671, 10, -4 }, { 6471, 10, -4 }, { 9518, 10, -4 }, { -8529, 10, -4 }, { -156, 10, -2 }, { -156, 10, -2 }, { -3529, 10, -4 }, { -3529, 10, -4 }, { 6471, 10, -4 }, { 11471, 10, -4 }, { -6576, 10, -4 }, { 1471, 10, -4 }, { -32671, 10, -4 }, { 11471, 10, -4 }, { 21471, 10, -4 }, { 6471, 10, -4 }, { -16096, 10, -4 }, { 19024, 10, -4 }, { 557, 10, -4 }, { 11471, 10, -4 }, { -3529, 10, -4 }, { -17249, 10, -4 }, { -8866, 10, -4 }, { 6471, 10, -4 }, { -8529, 10, -4 }, { -18981, 10, -4 }, { -11216, 10, -4 }, { -19984, 10, -4 }, { -19984, 10, -4 }, { -11216, 10, -4 }, { -9355, 10, -4 }, { -2452, 10, -4 }, { 14571, 10, -4 }, { -32671, 10, -4 }, { -38871, 10, -4 }, { -32671, 10, -4 }, { 20394, 10, -4 }, { 27297, 10, -4 }, { 12671, 10, -4 }, { -21073, 10, -4 }, { 2095, 10, -3 }, { 24917, 10, -4 }, { 17098, 10, -4 }, { 5617, 10, -4 }, { 1622, 10, -3 }, { 1622, 10, -3 }, { -2452, 10, -4 }, { -9355, 10, -4 }, { -2292, 10, -3 }, { 5394, 10, -4 }, { 12297, 10, -4 }, { -13278, 10, -4 }, { -13278, 10, -4 }, { 32671, 10, -4 }, { -16432, 10, -4 }, { -24633, 10, -4 }, { -21529, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 12, 12, 14, 15, 15, 16, 21, 23, 26 }, aid2 { 13, 16, 13, 15, 19, 16, 21, 23, 26, 27, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 648, 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 3 }, { 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 '00000371E07B38000000000000000000000000005801600000003C48 8000000000005801F000001E00000800000F2CE19E0632C6F30C1600A803257254008288202122 2008D8213E6C980E76F2C4F19B96702866C619D8E807B2D0F30FA0000002000200004000000400 040000000000000000'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 "[1-(hydroxymethyl)-7-methoxy-1 ',9-dimethyl-spiro[1,3-dihydropyrido[3,4-b]indole-4,3 '-azetidine]-2-yl]-tetrahydropyran-4-yl-methanone" }, { 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 "[1-(hydroxymethyl)-7-methoxy-1 ',9-dimethyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,3 '-azetidine]yl]-(4-oxanyl)methanone" }, { 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 "[1-(hydroxymethyl)-7-methoxy-1',9-dimethylspiro[1,3-d ihydropyrido[3,4-b]indole-4,3'-azetidine]-2-yl]-(oxan-4-yl)methanone" }, { 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 "[1-(hydroxymethyl)-7-methoxy-1 ',9-dimethylspiro[1,3-dihydropyrido[3,4-b]indole-4,3 '-azetidine]-2-yl]-(oxan-4-yl)methanone" }, { 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 "[1-(hydroxymethyl)-7-methoxy-1 ',9-dimethyl-spiro[1,3-dihydropyrido[3,4-b]indole-4,3 '-azetidine]-2-yl]-(oxan-4-yl)methanone" }, { 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 "(7-methoxy-1 ',9-dimethyl-1-methylol-spiro[1,3-dihydro-beta-carboline-4,3 '-azetidine]-2-yl)-tetrahydropyran-4-yl-methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H31N3O4/c1-24-12-23(13-24)14-26(22(28)15-6-8-3 0-9-7-15)19(11-27)21-20(23)17-5-4-16(29-3)10-18(17)25(21)2/h4-5,10,15,19,27H,6 -9,11-14H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JNZYEAMSUYTPKA-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 6, 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 "413.23145648" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H31N3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "413.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1CC2(C1)CN(C(C3=C2C4=C(N3C)C=C(C=C4)OC)CO)C(=O)C5CCOCC5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1CC2(C1)CN(C(C3=C2C4=C(N3C)C=C(C=C4)OC)CO)C(=O)C5CCOCC5" }, { 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 { 672, 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 "413.23145648" } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }