PC-Compounds ::= { { id { id cid 72201032 }, 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 }, 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, 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, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 13, 15, 15, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 23, 23, 23, 23 }, aid2 { 2, 21, 3, 4, 47, 8, 9, 12, 14, 19, 35, 14, 20, 10, 13, 25, 11, 26, 27, 11, 15, 16, 14, 28, 29, 30, 31, 32, 17, 33, 18, 34, 18, 36, 37, 20, 38, 39, 40, 41, 22, 42, 43, 24, 24, 44, 45, 46 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, triple, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 10, bottom 13, below 25, 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 }, conformers { { x { { 3135, 10, -3 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 38214, 10, -4 }, { 63159, 10, -4 }, { 49146, 10, -4 }, { 32378, 10, -4 }, { 32378, 10, -4 }, { 22916, 10, -4 }, { 22916, 10, -4 }, { 48214, 10, -4 }, { 35484, 10, -4 }, { 53214, 10, -4 }, { 14255, 10, -4 }, { 14255, 10, -4 }, { 5595, 10, -4 }, { 5595, 10, -4 }, { 65238, 10, -4 }, { 56578, 10, -4 }, { 4001, 10, -3 }, { 48671, 10, -4 }, { 65991, 10, -4 }, { 57331, 10, -4 }, { 38503, 10, -4 }, { 29867, 10, -4 }, { 37752, 10, -4 }, { 5404, 10, -3 }, { 47137, 10, -4 }, { 41378, 10, -4 }, { 3741, 10, -3 }, { 29591, 10, -4 }, { 14255, 10, -4 }, { 14255, 10, -4 }, { 67308, 10, -4 }, { 226, 10, -4 }, { 226, 10, -4 }, { 6776, 10, -3 }, { 71135, 10, -4 }, { 5197, 10, -3 }, { 60222, 10, -4 }, { 43996, 10, -4 }, { 36025, 10, -4 }, { 62891, 10, -4 }, { 7136, 10, -3 }, { 69091, 10, -4 }, { 0, 10, 0 } }, y { { 15369, 10, -4 }, { 20369, 10, -4 }, { 15369, 10, -4 }, { 20369, 10, -4 }, { 74603, 10, -4 }, { 64897, 10, -4 }, { 56807, 10, -4 }, { 8265, 10, -3 }, { 66556, 10, -4 }, { 79603, 10, -4 }, { 69603, 10, -4 }, { 74603, 10, -4 }, { 92155, 10, -4 }, { 65943, 10, -4 }, { 84603, 10, -4 }, { 64603, 10, -4 }, { 79603, 10, -4 }, { 69603, 10, -4 }, { 55116, 10, -4 }, { 50116, 10, -4 }, { 20369, 10, -4 }, { 15369, 10, -4 }, { 5369, 10, -4 }, { 10369, 10, -4 }, { 83612, 10, -4 }, { 60886, 10, -4 }, { 63463, 10, -4 }, { 76723, 10, -4 }, { 80709, 10, -4 }, { 90229, 10, -4 }, { 98049, 10, -4 }, { 94081, 10, -4 }, { 90803, 10, -4 }, { 58403, 10, -4 }, { 69505, 10, -4 }, { 82703, 10, -4 }, { 66503, 10, -4 }, { 49452, 10, -4 }, { 57032, 10, -4 }, { 45967, 10, -4 }, { 451, 10, -2 }, { 25119, 10, -4 }, { 25119, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 }, { 10739, 10, -4 }, { 17269, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 10, 10, 11, 15, 16, 17 }, aid2 { 13, 11, 15, 16, 17, 18, 18 } } } } } }, 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 { 384, 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 6 }, { 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 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 '00000371E07B38000000000000000000000000000001620000003000 00000000000058010000001E00100C00000C28E19806330083C00000E012226224008200012000 000988801804880860228099119420086090008888071080800E80000000001000000000000000 200000000000000000'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-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1-methyl-isoindolin e;1-hydroperoxyperoxybut-2-yne" }, { 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-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1-methyl-1,3-dihydr oisoindole;1-hydroperoxydioxy-2-butyne" }, { 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-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1-methyl-1,3 -dihydroisoindole;1-hydroperoxyperoxybut-2-yne" }, { 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-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1-methyl-1,3-dihydr oisoindole;1-hydroperoxyperoxybut-2-yne" }, { 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-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1-methyl-1,3-dihydr oisoindole;1-(dioxidanylperoxy)but-2-yne" }, { 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-hydroperoxyperoxybut-2-yne;2-(2-imidazolin-2-ylmethyl)-1 -methyl-isoindoline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C13H17N3.C4H6O4/c1-10-12-5-3-2-4-11(12)8-16(10)9- 13-14-6-7-15-13;1-2-3-4-6-8-7-5/h2-5,10H,6-9H2,1H3,(H,14,15);5H,4H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VLGQYXJKDWPZGL-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "333.16885622" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H23N3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "333.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC#CCOOOO.CC1C2=CC=CC=C2CN1CC3=NCCN3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC#CCOOOO.CC1C2=CC=CC=C2CN1CC3=NCCN3" }, { 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 { 756, 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 "333.16885622" } }, count { heavy-atom 24, 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 2, tautomers -1 } } }