PC-Compounds ::= { { id { id cid 72677191 }, 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 }, 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, 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, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 27, 27, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 19, 52, 22, 26, 29, 9, 13, 20, 15, 16, 22, 14, 18, 41, 25, 27, 28, 9, 10, 11, 12, 30, 31, 14, 17, 15, 32, 33, 16, 34, 35, 14, 19, 36, 37, 38, 39, 40, 18, 21, 23, 42, 43, 44, 45, 46, 24, 47, 25, 26, 48, 26, 49, 50, 51, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, order { single, single, double, 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, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 4, top 14, bottom 19, below 36, 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 }, conformers { { x { { 81286, 10, -4 }, { 63966, 10, -4 }, { 2411, 10, -3 }, { 81286, 10, -4 }, { 72626, 10, -4 }, { 54503, 10, -4 }, { 81286, 10, -4 }, { 72626, 10, -4 }, { 81286, 10, -4 }, { 63966, 10, -4 }, { 63966, 10, -4 }, { 81286, 10, -4 }, { 72626, 10, -4 }, { 63966, 10, -4 }, { 63966, 10, -4 }, { 81286, 10, -4 }, { 54503, 10, -4 }, { 48667, 10, -4 }, { 72626, 10, -4 }, { 89946, 10, -4 }, { 5043, 10, -3 }, { 72626, 10, -4 }, { 38353, 10, -4 }, { 4014, 10, -3 }, { 81286, 10, -4 }, { 3406, 10, -3 }, { 89946, 10, -4 }, { 72626, 10, -4 }, { 2, 10, 0 }, { 83406, 10, -4 }, { 87392, 10, -4 }, { 61845, 10, -4 }, { 5786, 10, -3 }, { 87392, 10, -4 }, { 83406, 10, -4 }, { 77995, 10, -4 }, { 5786, 10, -3 }, { 61845, 10, -4 }, { 83406, 10, -4 }, { 87392, 10, -4 }, { 52577, 10, -4 }, { 70505, 10, -4 }, { 6652, 10, -3 }, { 93046, 10, -4 }, { 95316, 10, -4 }, { 86846, 10, -4 }, { 54128, 10, -4 }, { 34771, 10, -4 }, { 37635, 10, -4 }, { 87392, 10, -4 }, { 83406, 10, -4 }, { 81286, 10, -4 }, { 86846, 10, -4 }, { 95316, 10, -4 }, { 93046, 10, -4 }, { 69526, 10, -4 }, { 67256, 10, -4 }, { 75726, 10, -4 }, { 14348, 10, -4 }, { 17452, 10, -4 }, { 25652, 10, -4 } }, y { { 394, 10, -2 }, { -306, 10, -2 }, { 3064, 10, -4 }, { 194, 10, -2 }, { -156, 10, -2 }, { 22447, 10, -4 }, { -406, 10, -2 }, { 44, 10, -2 }, { 94, 10, -2 }, { 94, 10, -2 }, { -6, 10, -2 }, { -6, 10, -2 }, { 244, 10, -2 }, { 194, 10, -2 }, { -106, 10, -2 }, { -106, 10, -2 }, { 6353, 10, -4 }, { 144, 10, -2 }, { 344, 10, -2 }, { 244, 10, -2 }, { -3167, 10, -4 }, { -256, 10, -2 }, { 13486, 10, -4 }, { -432, 10, -3 }, { -306, 10, -2 }, { 4062, 10, -4 }, { -456, 10, -2 }, { -456, 10, -2 }, { -6052, 10, -4 }, { 3574, 10, -4 }, { 10477, 10, -4 }, { 5226, 10, -4 }, { -1677, 10, -4 }, { -1677, 10, -4 }, { 5226, 10, -4 }, { 275, 10, -2 }, { -9523, 10, -4 }, { -16426, 10, -4 }, { -16426, 10, -4 }, { -9523, 10, -4 }, { 2834, 10, -3 }, { 40226, 10, -4 }, { 33323, 10, -4 }, { 19031, 10, -4 }, { 275, 10, -2 }, { 29769, 10, -4 }, { -8144, 10, -4 }, { 18546, 10, -4 }, { -9991, 10, -4 }, { -31677, 10, -4 }, { -24774, 10, -4 }, { 456, 10, -2 }, { -50969, 10, -4 }, { -487, 10, -2 }, { -40231, 10, -4 }, { -40231, 10, -4 }, { -487, 10, -2 }, { -50969, 10, -4 }, { -3504, 10, -4 }, { -11704, 10, -4 }, { -86, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 10, 10, 13, 17, 17, 18, 21, 23, 24 }, aid2 { 14, 18, 14, 17, 19, 18, 21, 23, 24, 26, 26 } } } } } }, 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 { 593, 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 2 }, { 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 '00000371F07BB0000000000000000000000000000001600000003C58 8000000000005801F000001E00100800000E2CE19E0632C6F3C99600A803257254008288202122 20089920BE6C980E76E2C4B1BB94702866D619D8E80790D0F30FA0000002000200004000000400 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 "2-(dimethylamino)-1-[1-(hydroxymethyl)-7-methoxy-2-methyl- spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-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 "2-(dimethylamino)-1-[1-(hydroxymethyl)-7-methoxy-2-methyl- 1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]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 "2-(dimethylamino)-1-[1-(hydroxymethyl)-7-methoxy-2-methyls piro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-y l]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 "2-(dimethylamino)-1-[1-(hydroxymethyl)-7-methoxy-2-methyls piro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-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 "2-(dimethylamino)-1-[1-(hydroxymethyl)-7-methoxy-2-methyl- spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-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 "2-(dimethylamino)-1-(7-methoxy-2-methyl-1-methylol-spiro[3 ,9-dihydro-1H-beta-carboline-4,4'-piperidine]-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/C22H32N4O3/c1-24(2)12-19(28)26-9-7-22(8-10-26)14- 25(3)18(13-27)21-20(22)16-6-5-15(29-4)11-17(16)23-21/h5-6,11,18,23,27H,7-10,12 -14H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JDLNVBUVHOBJMI-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 { 11, 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 "400.24744090" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H32N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "400.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1CC2(CCN(CC2)C(=O)CN(C)C)C3=C(C1CO)NC4=C3C=CC(=C4)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1CC2(CCN(CC2)C(=O)CN(C)C)C3=C(C1CO)NC4=C3C=CC(=C4)OC" }, { 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 { 72, 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 "400.24744090" } }, count { heavy-atom 29, 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 } } }