PC-Compounds ::= { { id { id cid 60187365 }, 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, 66, 67 }, 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, 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, 18, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 31, 31, 31, 32, 32, 32 }, aid2 { 19, 61, 27, 28, 20, 30, 32, 9, 13, 16, 10, 11, 20, 14, 17, 24, 9, 10, 11, 12, 33, 34, 35, 36, 37, 38, 14, 15, 14, 19, 39, 17, 23, 18, 40, 41, 25, 21, 22, 42, 43, 44, 26, 27, 45, 46, 28, 47, 48, 29, 49, 50, 51, 52, 30, 53, 31, 54, 55, 56, 57, 58, 59, 30, 60, 62, 63, 64, 65, 66, 67 }, 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, single, single, single } }, stereo { tetrahedral { center 13, above 5, top 14, bottom 19, below 39, 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, 65, 66, 67 }, 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 }, { 48667, 10, -4 }, { 98606, 10, -4 }, { 72626, 10, -4 }, { 72626, 10, -4 }, { 107267, 10, -4 }, { 98606, 10, -4 }, { 5043, 10, -3 }, { 51397, 10, -4 }, { 38353, 10, -4 }, { 81286, 10, -4 }, { 115927, 10, -4 }, { 107267, 10, -4 }, { 4014, 10, -3 }, { 3406, 10, -3 }, { 81286, 10, -4 }, { 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 }, { 87392, 10, -4 }, { 83406, 10, -4 }, { 122033, 10, -4 }, { 118048, 10, -4 }, { 103281, 10, -4 }, { 111252, 10, -4 }, { 37635, 10, -4 }, { 81286, 10, -4 }, { 75086, 10, -4 }, { 81286, 10, -4 }, { 87486, 10, -4 }, { 14348, 10, -4 }, { 17452, 10, -4 }, { 25652, 10, -4 } }, y { { 33971, 10, -4 }, { 3971, 10, -4 }, { -30171, 10, -4 }, { -2365, 10, -4 }, { 13971, 10, -4 }, { -15171, 10, -4 }, { 17018, 10, -4 }, { -1029, 10, -4 }, { 3971, 10, -4 }, { -81, 10, -2 }, { -81, 10, -2 }, { 3971, 10, -4 }, { 18971, 10, -4 }, { 13971, 10, -4 }, { 924, 10, -4 }, { 18971, 10, -4 }, { 8971, 10, -4 }, { 13971, 10, -4 }, { 28971, 10, -4 }, { -25171, 10, -4 }, { 18971, 10, -4 }, { 3971, 10, -4 }, { -8596, 10, -4 }, { 26524, 10, -4 }, { 8057, 10, -4 }, { -30171, 10, -4 }, { 13971, 10, -4 }, { -1029, 10, -4 }, { -9749, 10, -4 }, { -1366, 10, -4 }, { -40171, 10, -4 }, { -11481, 10, -4 }, { -1855, 10, -4 }, { 5048, 10, -4 }, { -3716, 10, -4 }, { -12484, 10, -4 }, { -12484, 10, -4 }, { -3716, 10, -4 }, { 22071, 10, -4 }, { 23721, 10, -4 }, { 23721, 10, -4 }, { 20171, 10, -4 }, { 34797, 10, -4 }, { 27894, 10, -4 }, { 23721, 10, -4 }, { 23721, 10, -4 }, { 5048, 10, -4 }, { -1855, 10, -4 }, { -13573, 10, -4 }, { 2845, 10, -3 }, { 32417, 10, -4 }, { 24598, 10, -4 }, { 13117, 10, -4 }, { -31248, 10, -4 }, { -24345, 10, -4 }, { 12894, 10, -4 }, { 19797, 10, -4 }, { -5778, 10, -4 }, { -5778, 10, -4 }, { -1542, 10, -3 }, { 40171, 10, -4 }, { -40171, 10, -4 }, { -46371, 10, -4 }, { -40171, 10, -4 }, { -8932, 10, -4 }, { -17133, 10, -4 }, { -14029, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 12, 12, 13, 15, 15, 17, 23, 25, 29 }, aid2 { 14, 17, 14, 15, 19, 17, 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 { 678, 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 5 }, { 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 2008D8213E6C980E76E2C4F19B96702866C619D8E807B0D0F30FA0000002000200004000000400 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]propan-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-[(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-(4-oxanylme thyl)-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]-1-propanone" }, { 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]propan-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-[(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]propan-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-[(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]propan-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-[(1S)-7-methoxy-9-methyl-1-methylol-2-(tetrahydropyran-4 -ylmethyl)spiro[1,3-dihydro-beta-carboline-4,3'-azetidine]-1'-yl]propan-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/C25H35N3O4/c1-4-22(30)28-15-25(16-28)14-27(12-17- 7-9-32-10-8-17)21(13-29)24-23(25)19-6-5-18(31-3)11-20(19)26(24)2/h5-6,11,17,21 ,29H,4,7-10,12-16H2,1-3H3/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 "CGHYDWXRZBVQRQ-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 { 14, 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 "441.26275661" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H35N3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "441.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(=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 "CCC(=O)N1CC2(C1)CN([C@@H](C3=C2C4=C(N3C)C=C(C=C4)OC)CO)CC5 CCOCC5" }, { 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 "441.26275661" } }, count { heavy-atom 32, 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 } } }