PC-Compounds ::= { { id { id cid 60193802 }, 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, 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, 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, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 16, 16, 18, 18, 19, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 32, 32, 33, 33, 34, 34, 34 }, aid2 { 17, 23, 60, 22, 32, 33, 31, 34, 10, 11, 17, 12, 15, 22, 14, 21, 26, 10, 11, 12, 13, 35, 36, 37, 38, 39, 40, 14, 18, 15, 23, 41, 17, 19, 20, 42, 21, 25, 20, 43, 44, 45, 46, 27, 24, 47, 48, 28, 29, 49, 30, 50, 51, 52, 53, 31, 54, 32, 55, 56, 33, 57, 58, 31, 59, 61, 62, 63, 64, 65, 66, 67 }, order { double, 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, 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, single } }, stereo { tetrahedral { center 15, above 7, top 14, bottom 23, below 41, 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 { { 63966, 10, -4 }, { 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 }, { 81286, 10, -4 }, { 72626, 10, -4 }, { 54503, 10, -4 }, { 86286, 10, -4 }, { 91286, 10, -4 }, { 48667, 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 }, { 82891, 10, -4 }, { 81537, 10, -4 }, { 91036, 10, -4 }, { 97112, 10, -4 }, { 92363, 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 }, { 63966, 10, -4 }, { 122033, 10, -4 }, { 118048, 10, -4 }, { 103281, 10, -4 }, { 111252, 10, -4 }, { 14348, 10, -4 }, { 17452, 10, -4 }, { 25652, 10, -4 } }, y { { -30841, 10, -4 }, { 33301, 10, -4 }, { 28301, 10, -4 }, { 3301, 10, -4 }, { -3035, 10, -4 }, { -15841, 10, -4 }, { 13301, 10, -4 }, { 16348, 10, -4 }, { -1699, 10, -4 }, { -877, 10, -3 }, { -877, 10, -3 }, { 3301, 10, -4 }, { 3301, 10, -4 }, { 13301, 10, -4 }, { 18301, 10, -4 }, { -30841, 10, -4 }, { -25841, 10, -4 }, { 254, 10, -4 }, { -39501, 10, -4 }, { -30841, 10, -4 }, { 8301, 10, -4 }, { 18301, 10, -4 }, { 28301, 10, -4 }, { 13301, 10, -4 }, { -9266, 10, -4 }, { 25854, 10, -4 }, { 7387, 10, -4 }, { 18301, 10, -4 }, { 3301, 10, -4 }, { -10419, 10, -4 }, { -2036, 10, -4 }, { 13301, 10, -4 }, { -1699, 10, -4 }, { -12151, 10, -4 }, { -4386, 10, -4 }, { -13154, 10, -4 }, { -13154, 10, -4 }, { -4386, 10, -4 }, { -2525, 10, -4 }, { 4378, 10, -4 }, { 21401, 10, -4 }, { -24852, 10, -4 }, { -43486, 10, -4 }, { -43486, 10, -4 }, { -32962, 10, -4 }, { -24735, 10, -4 }, { 27225, 10, -4 }, { 34127, 10, -4 }, { 19501, 10, -4 }, { -14242, 10, -4 }, { 2778, 10, -3 }, { 31747, 10, -4 }, { 23928, 10, -4 }, { 12448, 10, -4 }, { 23051, 10, -4 }, { 23051, 10, -4 }, { 4378, 10, -4 }, { -2525, 10, -4 }, { -1609, 10, -3 }, { 39501, 10, -4 }, { 12225, 10, -4 }, { 19127, 10, -4 }, { -6448, 10, -4 }, { -6448, 10, -4 }, { -9602, 10, -4 }, { -17803, 10, -4 }, { -14699, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 13, 13, 15, 18, 18, 21, 25, 27, 30 }, aid2 { 14, 21, 14, 18, 23, 21, 25, 27, 30, 31, 31 } } } } } }, 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 { 806, 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 '00000371F07B38000000000000000000000018005801600000003C48 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 "cyclopropyl-[(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-( tetrahydropyran-4-carbonyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,3 '-azetidine]-1'-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 "cyclopropyl-[(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-[ 4-oxanyl(oxo)methyl]-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,3 '-azetidine]yl]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 "cyclopropyl-[(1S)-1-(hydroxymethyl)-7-methoxy-9-met hyl-2-(oxane-4-carbonyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidi ne]-1'-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 "cyclopropyl-[(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-( oxane-4-carbonyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-1 '-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 "cyclopropyl-[(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-( oxan-4-ylcarbonyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-1 '-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 "cyclopropyl-[(1S)-7-methoxy-9-methyl-1-methylol-2-(tetrahy dropyran-4-carbonyl)spiro[1,3-dihydro-beta-carboline-4,3'-azetidine]-1 '-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/C26H33N3O5/c1-27-20-11-18(33-2)5-6-19(20)22-23(27 )21(12-30)29(25(32)17-7-9-34-10-8-17)15-26(22)13-28(14-26)24(31)16-3-4-16/h5-6 ,11,16-17,21,30H,3-4,7-10,12-15H2,1-2H3/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 "YMQYBVIJFUHAAV-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 { 5, 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 "467.24202116" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H33N3O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "467.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1C2=C(C=CC(=C2)OC)C3=C1C(N(CC34CN(C4)C(=O)C5CC5)C(=O)C6C COCC6)CO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CN(C4)C(=O)C5CC5)C(=O )C6CCOCC6)CO" }, { 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 { 842, 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 "467.24202116" } }, count { heavy-atom 34, 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 } } }