PC-Compounds ::= { { id { id cid 72678369 }, 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, 65 }, 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, 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, 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, 14, 14, 15, 15, 15, 15, 16, 16, 17, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 27, 28, 28, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 17, 22, 57, 23, 29, 32, 9, 10, 17, 12, 14, 23, 13, 21, 25, 9, 10, 11, 12, 33, 34, 35, 36, 13, 16, 37, 38, 14, 22, 39, 18, 19, 20, 40, 21, 24, 18, 41, 42, 20, 43, 44, 45, 46, 26, 47, 48, 27, 28, 49, 50, 51, 52, 29, 53, 30, 54, 55, 29, 56, 31, 58, 59, 60, 61, 62, 63, 64, 65 }, order { double, single, single, double, 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, single, single, single, single, double, 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 } }, stereo { tetrahedral { center 14, above 6, top 13, bottom 22, below 39, 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, 62, 63, 64, 65 }, conformers { { x { { 63966, 10, -4 }, { 63966, 10, -4 }, { 89946, 10, -4 }, { 2411, 10, -3 }, { 72626, 10, -4 }, { 81286, 10, -4 }, { 54503, 10, -4 }, { 72626, 10, -4 }, { 65555, 10, -4 }, { 79697, 10, -4 }, { 63966, 10, -4 }, { 81286, 10, -4 }, { 63966, 10, -4 }, { 72626, 10, -4 }, { 81286, 10, -4 }, { 54503, 10, -4 }, { 72626, 10, -4 }, { 81286, 10, -4 }, { 76286, 10, -4 }, { 86286, 10, -4 }, { 48667, 10, -4 }, { 72626, 10, -4 }, { 89946, 10, -4 }, { 5043, 10, -3 }, { 51397, 10, -4 }, { 38353, 10, -4 }, { 98606, 10, -4 }, { 4014, 10, -3 }, { 3406, 10, -3 }, { 107267, 10, -4 }, { 115927, 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 }, { 87275, 10, -4 }, { 87392, 10, -4 }, { 83406, 10, -4 }, { 7046, 10, -3 }, { 75209, 10, -4 }, { 87363, 10, -4 }, { 92112, 10, -4 }, { 78732, 10, -4 }, { 74746, 10, -4 }, { 54128, 10, -4 }, { 5729, 10, -3 }, { 49471, 10, -4 }, { 45504, 10, -4 }, { 34771, 10, -4 }, { 94621, 10, -4 }, { 102592, 10, -4 }, { 37635, 10, -4 }, { 63966, 10, -4 }, { 111252, 10, -4 }, { 103281, 10, -4 }, { 112827, 10, -4 }, { 121296, 10, -4 }, { 119027, 10, -4 }, { 14348, 10, -4 }, { 17452, 10, -4 }, { 25652, 10, -4 } }, y { { -25841, 10, -4 }, { 38301, 10, -4 }, { 33301, 10, -4 }, { 1965, 10, -4 }, { -10841, 10, -4 }, { 18301, 10, -4 }, { 21348, 10, -4 }, { 3301, 10, -4 }, { -377, 10, -3 }, { -377, 10, -3 }, { 8301, 10, -4 }, { 8301, 10, -4 }, { 18301, 10, -4 }, { 23301, 10, -4 }, { -35841, 10, -4 }, { 5254, 10, -4 }, { -20841, 10, -4 }, { -25841, 10, -4 }, { -44501, 10, -4 }, { -44501, 10, -4 }, { 13301, 10, -4 }, { 33301, 10, -4 }, { 23301, 10, -4 }, { -4266, 10, -4 }, { 30854, 10, -4 }, { 12387, 10, -4 }, { 18301, 10, -4 }, { -5419, 10, -4 }, { 2964, 10, -4 }, { 23301, 10, -4 }, { 18301, 10, -4 }, { -7151, 10, -4 }, { 614, 10, -4 }, { -8154, 10, -4 }, { -8154, 10, -4 }, { 614, 10, -4 }, { 2475, 10, -4 }, { 9378, 10, -4 }, { 26401, 10, -4 }, { -34236, 10, -4 }, { -26918, 10, -4 }, { -20015, 10, -4 }, { -42381, 10, -4 }, { -50607, 10, -4 }, { -50607, 10, -4 }, { -42381, 10, -4 }, { 32225, 10, -4 }, { 39127, 10, -4 }, { -9242, 10, -4 }, { 3278, 10, -3 }, { 36747, 10, -4 }, { 28928, 10, -4 }, { 17448, 10, -4 }, { 13552, 10, -4 }, { 13552, 10, -4 }, { -1109, 10, -3 }, { 44501, 10, -4 }, { 28051, 10, -4 }, { 28051, 10, -4 }, { 12932, 10, -4 }, { 15201, 10, -4 }, { 23671, 10, -4 }, { -4602, 10, -4 }, { -12803, 10, -4 }, { -9699, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 11, 11, 14, 16, 16, 21, 24, 26, 28 }, aid2 { 13, 21, 13, 16, 22, 21, 24, 26, 28, 29, 29 } } } } } }, 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 { 735, 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 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 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 6 }, { 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 '00000371F07B38000000000000000000000018005801600000003C40 0000000000005801F000001E00000800000F2CE19E0632C6F30C1600A803257254008288202122 2008D8213E6C980E76F2C4F19B94702866C619D8E80798D0F30FA0000002000200004000000400 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-[1 '-(2-cyclopropylacetyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-spiro[1,3-dihydro pyrido[3,4-b]indole-4,3'-azetidine]-2-yl]butan-1-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 "1-[1 '-(2-cyclopropyl-1-oxoethyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-spiro[1,3- dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]-1-butanone" }, { 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-[1'-(2-cyclopropylacetyl)-1-(hydroxymethyl)-7-metho xy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-2-yl]buta n-1-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 "1-[1 '-(2-cyclopropylacetyl)-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydrop yrido[3,4-b]indole-4,3'-azetidine]-2-yl]butan-1-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 "1-[1 '-(2-cyclopropylethanoyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-spiro[1,3-dihyd ropyrido[3,4-b]indole-4,3'-azetidine]-2-yl]butan-1-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 "1-[1 '-(2-cyclopropylacetyl)-7-methoxy-9-methyl-1-methylol-spiro[1,3-dihydro-beta-c arboline-4,3'-azetidine]-2-yl]butan-1-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/C25H33N3O4/c1-4-5-21(30)28-15-25(13-27(14-25)22(3 1)10-16-6-7-16)23-18-9-8-17(32-3)11-19(18)26(2)24(23)20(28)12-29/h8-9,11,16,20 ,29H,4-7,10,12-15H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DXVCLOFFDVHSBD-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 { 16, 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 "439.24710654" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H33N3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "439.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCC(=O)N1CC2(CN(C2)C(=O)CC3CC3)C4=C(C1CO)N(C5=C4C=CC(=C5) OC)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCC(=O)N1CC2(CN(C2)C(=O)CC3CC3)C4=C(C1CO)N(C5=C4C=CC(=C5) OC)C" }, { 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 { 75, 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 "439.24710654" } }, count { heavy-atom 32, 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 } } }