PC-Compounds ::= { { id { id cid 60192390 }, 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 }, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 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, 13, 13, 15, 15, 16, 16, 16, 17, 17, 17, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 28, 29, 29, 31, 31, 31 }, aid2 { 19, 61, 26, 27, 20, 30, 31, 9, 13, 16, 10, 11, 20, 14, 18, 24, 9, 10, 11, 12, 32, 33, 34, 35, 36, 37, 14, 15, 14, 19, 38, 18, 23, 17, 39, 40, 21, 22, 41, 25, 42, 43, 28, 26, 44, 45, 27, 46, 47, 29, 48, 49, 50, 51, 30, 52, 53, 54, 55, 56, 57, 58, 59, 30, 60, 62, 63, 64 }, order { single, single, single, single, double, 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, 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 } }, stereo { tetrahedral { center 13, above 5, top 14, bottom 19, below 38, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { 81286, 10, -4 }, { 115927, 10, -4 }, { 63966, 10, -4 }, { 2411, 10, -3 }, { 81286, 10, -4 }, { 72626, 10, -4 }, { 54503, 10, -4 }, { 72626, 10, -4 }, { 81286, 10, -4 }, { 65555, 10, -4 }, { 79697, 10, -4 }, { 63966, 10, -4 }, { 72626, 10, -4 }, { 63966, 10, -4 }, { 54503, 10, -4 }, { 89946, 10, -4 }, { 98606, 10, -4 }, { 48667, 10, -4 }, { 72626, 10, -4 }, { 72626, 10, -4 }, { 107267, 10, -4 }, { 98606, 10, -4 }, { 5043, 10, -3 }, { 51397, 10, -4 }, { 38353, 10, -4 }, { 115927, 10, -4 }, { 107267, 10, -4 }, { 81286, 10, -4 }, { 4014, 10, -3 }, { 3406, 10, -3 }, { 2, 10, 0 }, { 83406, 10, -4 }, { 87392, 10, -4 }, { 61171, 10, -4 }, { 61171, 10, -4 }, { 84081, 10, -4 }, { 84081, 10, -4 }, { 77995, 10, -4 }, { 93932, 10, -4 }, { 85961, 10, -4 }, { 98606, 10, -4 }, { 70505, 10, -4 }, { 6652, 10, -3 }, { 111252, 10, -4 }, { 103281, 10, -4 }, { 92501, 10, -4 }, { 96486, 10, -4 }, { 54128, 10, -4 }, { 5729, 10, -3 }, { 49471, 10, -4 }, { 45504, 10, -4 }, { 34771, 10, -4 }, { 122033, 10, -4 }, { 118048, 10, -4 }, { 103281, 10, -4 }, { 111252, 10, -4 }, { 78186, 10, -4 }, { 86655, 10, -4 }, { 84386, 10, -4 }, { 37635, 10, -4 }, { 81286, 10, -4 }, { 14348, 10, -4 }, { 17452, 10, -4 }, { 25652, 10, -4 } }, y { { 28971, 10, -4 }, { -1029, 10, -4 }, { -35171, 10, -4 }, { -7365, 10, -4 }, { 8971, 10, -4 }, { -20171, 10, -4 }, { 12018, 10, -4 }, { -6029, 10, -4 }, { -1029, 10, -4 }, { -131, 10, -2 }, { -131, 10, -2 }, { -1029, 10, -4 }, { 13971, 10, -4 }, { 8971, 10, -4 }, { -4076, 10, -4 }, { 13971, 10, -4 }, { 8971, 10, -4 }, { 3971, 10, -4 }, { 23971, 10, -4 }, { -30171, 10, -4 }, { 13971, 10, -4 }, { -1029, 10, -4 }, { -13596, 10, -4 }, { 21524, 10, -4 }, { 3057, 10, -4 }, { 8971, 10, -4 }, { -6029, 10, -4 }, { -35171, 10, -4 }, { -14749, 10, -4 }, { -6366, 10, -4 }, { -16481, 10, -4 }, { -6855, 10, -4 }, { 48, 10, -4 }, { -8716, 10, -4 }, { -17484, 10, -4 }, { -17484, 10, -4 }, { -8716, 10, -4 }, { 17071, 10, -4 }, { 1872, 10, -3 }, { 1872, 10, -3 }, { 15171, 10, -4 }, { 29797, 10, -4 }, { 22894, 10, -4 }, { 1872, 10, -3 }, { 1872, 10, -3 }, { 48, 10, -4 }, { -6855, 10, -4 }, { -18573, 10, -4 }, { 2345, 10, -3 }, { 27417, 10, -4 }, { 19598, 10, -4 }, { 8117, 10, -4 }, { 7894, 10, -4 }, { 14797, 10, -4 }, { -10778, 10, -4 }, { -10778, 10, -4 }, { -4054, 10, -3 }, { -38271, 10, -4 }, { -29802, 10, -4 }, { -2042, 10, -3 }, { 35171, 10, -4 }, { -13933, 10, -4 }, { -22133, 10, -4 }, { -19029, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 12, 12, 13, 15, 15, 18, 23, 25, 29 }, aid2 { 14, 18, 14, 15, 19, 18, 23, 25, 29, 30, 30 } } } } } }, 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 { 663, 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 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 "2021.05.07" }, value binary '00000371F07B38000000000000000000000000005801600000003C48 8000000000005801F000001E00000800000F2CE19E0632C6F30C1600A803257254008288202122 2008D8203E6C980E76E2C4F19B96702866C619D8E807B0D0F30FA0000002000200004000000400 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-[(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-(tetrahydro pyran-4-ylmethyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-1 '-yl]ethanone" }, { 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-[(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-(4-oxanylme thyl)-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]ethanone" }, { 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-[(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-(oxa n-4-ylmethyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-1' -yl]ethanone" }, { 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-[(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-(oxan-4-ylm ethyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]ethanone" }, { 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-[(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-(oxan-4-ylm ethyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]ethanone" }, { 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 "1-[(1S)-7-methoxy-9-methyl-1-methylol-2-(tetrahydropyran-4 -ylmethyl)spiro[1,3-dihydro-beta-carboline-4,3'-azetidine]-1'-yl]ethanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C24H33N3O4/c1-16(29)27-14-24(15-27)13-26(11-17-6- 8-31-9-7-17)21(12-28)23-22(24)19-5-4-18(30-3)10-20(19)25(23)2/h4-5,10,17,21,28 H,6-9,11-15H2,1-3H3/t21-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GAURCZPPPQEJCT-OAQYLSRUSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 9, 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 "427.24710654" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H33N3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "427.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)N1CC2(C1)CN(C(C3=C2C4=C(N3C)C=C(C=C4)OC)CO)CC5CCOCC5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)N1CC2(C1)CN([C@@H](C3=C2C4=C(N3C)C=C(C=C4)OC)CO)CC5C COCC5" }, { 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 "427.24710654" } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }