PC-Compounds ::= { { id { id cid 60193779 }, 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 }, element { o, o, o, n, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 26, 27, 27, 29, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34 }, aid2 { 21, 59, 22, 28, 31, 9, 10, 14, 12, 18, 22, 17, 20, 24, 29, 33, 9, 10, 12, 13, 35, 36, 37, 38, 14, 15, 16, 39, 40, 41, 17, 19, 42, 43, 16, 44, 45, 46, 47, 18, 21, 48, 20, 23, 25, 49, 50, 26, 27, 51, 52, 53, 54, 28, 55, 29, 56, 57, 28, 58, 30, 32, 60, 61, 62, 63, 34, 64, 34, 65, 66 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 18, above 5, top 17, bottom 21, below 48, 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 }, conformers { { x { { 63966, 10, -4 }, { 89946, 10, -4 }, { 2411, 10, -3 }, { 72626, 10, -4 }, { 81286, 10, -4 }, { 54503, 10, -4 }, { 107267, 10, -4 }, { 72626, 10, -4 }, { 65555, 10, -4 }, { 79697, 10, -4 }, { 81286, 10, -4 }, { 81286, 10, -4 }, { 63966, 10, -4 }, { 72626, 10, -4 }, { 86286, 10, -4 }, { 91286, 10, -4 }, { 63966, 10, -4 }, { 72626, 10, -4 }, { 54503, 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 }, { 124587, 10, -4 }, { 115927, 10, -4 }, { 124587, 10, -4 }, { 61171, 10, -4 }, { 61171, 10, -4 }, { 84081, 10, -4 }, { 84081, 10, -4 }, { 82891, 10, -4 }, { 83406, 10, -4 }, { 87392, 10, -4 }, { 6652, 10, -3 }, { 70505, 10, -4 }, { 81537, 10, -4 }, { 91036, 10, -4 }, { 97112, 10, -4 }, { 92363, 10, -4 }, { 77995, 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 }, { 115927, 10, -4 }, { 14348, 10, -4 }, { 17452, 10, -4 }, { 25652, 10, -4 }, { 129957, 10, -4 }, { 115927, 10, -4 }, { 129957, 10, -4 } }, y { { 33301, 10, -4 }, { 28301, 10, -4 }, { -3035, 10, -4 }, { -15841, 10, -4 }, { 13301, 10, -4 }, { 16348, 10, -4 }, { 28301, 10, -4 }, { -1699, 10, -4 }, { -877, 10, -3 }, { -877, 10, -3 }, { -30841, 10, -4 }, { 3301, 10, -4 }, { 3301, 10, -4 }, { -25841, 10, -4 }, { -39501, 10, -4 }, { -30841, 10, -4 }, { 13301, 10, -4 }, { 18301, 10, -4 }, { 254, 10, -4 }, { 8301, 10, -4 }, { 28301, 10, -4 }, { 18301, 10, -4 }, { -9266, 10, -4 }, { 25854, 10, -4 }, { 7387, 10, -4 }, { 13301, 10, -4 }, { -10419, 10, -4 }, { -2036, 10, -4 }, { 18301, 10, -4 }, { 13301, 10, -4 }, { -12151, 10, -4 }, { 18301, 10, -4 }, { 33301, 10, -4 }, { 28301, 10, -4 }, { -4386, 10, -4 }, { -13154, 10, -4 }, { -13154, 10, -4 }, { -4386, 10, -4 }, { -24852, 10, -4 }, { -2525, 10, -4 }, { 4378, 10, -4 }, { -24764, 10, -4 }, { -31667, 10, -4 }, { -43486, 10, -4 }, { -43486, 10, -4 }, { -32962, 10, -4 }, { -24735, 10, -4 }, { 21401, 10, -4 }, { 27225, 10, -4 }, { 34127, 10, -4 }, { -14242, 10, -4 }, { 2778, 10, -3 }, { 31747, 10, -4 }, { 23928, 10, -4 }, { 12448, 10, -4 }, { 8552, 10, -4 }, { 8552, 10, -4 }, { -1609, 10, -3 }, { 39501, 10, -4 }, { 7101, 10, -4 }, { -9602, 10, -4 }, { -17803, 10, -4 }, { -14699, 10, -4 }, { 15201, 10, -4 }, { 39501, 10, -4 }, { 31401, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 13, 13, 18, 19, 19, 20, 23, 25, 27, 29, 30, 32, 33 }, aid2 { 17, 20, 29, 33, 17, 19, 21, 20, 23, 25, 27, 28, 28, 30, 32, 34, 34 } } } } } }, 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 { 754, 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 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 '00000371F07BB0000000000000000000000018005801600000003C58 8000000000005801FC00001E00000800000F2CE19E063EC6F30C1600A803357754008288203122 2008D8213E6C980E76FAC4F59B94702866C619D8E80798D8F38FA0000002000200004000000400 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 '-(cyclopropylmethyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-spiro[1,3-dihydropy rido[3,4-b]indole-4,3'-azetidine]-2-yl]-2-(2-pyridyl)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 '-(cyclopropylmethyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-spiro[1,3-dihydro pyrido[3,4-b]indole-4,3'-azetidine]yl]-2-(2-pyridinyl)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'-(cyclopropylmethyl)-1-(hydroxymethy l)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine] -2-yl]-2-pyridin-2-ylethanone" }, { 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 '-(cyclopropylmethyl)-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyr ido[3,4-b]indole-4,3'-azetidine]-2-yl]-2-pyridin-2-ylethanone" }, { 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 '-(cyclopropylmethyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-spiro[1,3-dihydropy rido[3,4-b]indole-4,3'-azetidine]-2-yl]-2-pyridin-2-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)-1 '-(cyclopropylmethyl)-7-methoxy-9-methyl-1-methylol-spiro[1,3-dihydro-beta-car boline-4,3'-azetidine]-2-yl]-2-(2-pyridyl)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/C27H32N4O3/c1-29-22-12-20(34-2)8-9-21(22)25-26(29 )23(14-32)31(24(33)11-19-5-3-4-10-28-19)17-27(25)15-30(16-27)13-18-6-7-18/h3-5 ,8-10,12,18,23,32H,6-7,11,13-17H2,1-2H3/t23-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GMNZEAGJVUJKFY-HSZRJFAPSA-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 "460.24744090" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H32N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "460.6" }, { 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)CC5CC5)C(=O)CC6=CC= CC=N6)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)CC5CC5)C(=O)CC6 =CC=CC=N6)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 { 708, 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 "460.24744090" } }, 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 } } }