PC-Compounds ::= { { id { id cid 70680020 }, 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 }, element { cl, o, o, o, o, n, n, n, n, n, n, 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 }, charge { { aid 1, value -1 }, { aid 6, value 1 } } }, bonds { aid1 { 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 18, 18, 19, 22, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26, 27, 28, 29, 29, 29, 30, 30 }, aid2 { 25, 30, 27, 30, 20, 21, 12, 16, 17, 10, 13, 20, 20, 21, 22, 14, 17, 37, 21, 38, 17, 47, 48, 18, 31, 32, 15, 33, 34, 16, 19, 19, 26, 35, 23, 24, 36, 29, 39, 40, 25, 41, 28, 42, 27, 43, 44, 45, 28, 46, 49, 50, 51, 52, 53 }, order { single, single, single, single, double, double, 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, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 15, ltop 13, lbottom 26, right 19, rtop 14, rbottom 36, parity same, type planar } }, 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 }, conformers { { x { { 96526, 10, -4 }, { 66096, 10, -4 }, { 66096, 10, -4 }, { 16199, 10, -4 }, { 514, 10, -2 }, { 21993, 10, -4 }, { 288, 10, -2 }, { 338, 10, -2 }, { 6166, 10, -4 }, { 388, 10, -2 }, { 10778, 10, -4 }, { 30653, 10, -4 }, { 22922, 10, -4 }, { 11166, 10, -4 }, { 12976, 10, -4 }, { 20948, 10, -4 }, { 12857, 10, -4 }, { 39313, 10, -4 }, { 7099, 10, -4 }, { 25709, 10, -4 }, { 4189, 10, -3 }, { 338, 10, -2 }, { 47974, 10, -4 }, { 39313, 10, -4 }, { 56634, 10, -4 }, { 8909, 10, -4 }, { 56634, 10, -4 }, { 47974, 10, -4 }, { 4246, 10, -3 }, { 71932, 10, -4 }, { 34638, 10, -4 }, { 26668, 10, -4 }, { 28494, 10, -4 }, { 21213, 10, -4 }, { 25555, 10, -4 }, { 933, 10, -4 }, { 0, 10, 0 }, { 42444, 10, -4 }, { 27694, 10, -4 }, { 31679, 10, -4 }, { 47974, 10, -4 }, { 33944, 10, -4 }, { 3245, 10, -4 }, { 6387, 10, -4 }, { 14573, 10, -4 }, { 47974, 10, -4 }, { 4882, 10, -4 }, { 15386, 10, -4 }, { 3936, 10, -3 }, { 47829, 10, -4 }, { 4556, 10, -3 }, { 76541, 10, -4 }, { 76541, 10, -4 } }, y { { 42527, 10, -4 }, { 751, 10, -2 }, { 59005, 10, -4 }, { 23157, 10, -4 }, { 23157, 10, -4 }, { 72053, 10, -4 }, { 35758, 10, -4 }, { 20369, 10, -4 }, { 68688, 10, -4 }, { 35758, 10, -4 }, { 85902, 10, -4 }, { 77053, 10, -4 }, { 43848, 10, -4 }, { 60028, 10, -4 }, { 42803, 10, -4 }, { 62107, 10, -4 }, { 7612, 10, -3 }, { 72053, 10, -4 }, { 50893, 10, -4 }, { 26247, 10, -4 }, { 26247, 10, -4 }, { 10369, 10, -4 }, { 77053, 10, -4 }, { 62053, 10, -4 }, { 72053, 10, -4 }, { 33667, 10, -4 }, { 62053, 10, -4 }, { 57053, 10, -4 }, { 5369, 10, -4 }, { 67053, 10, -4 }, { 81802, 10, -4 }, { 81802, 10, -4 }, { 46566, 10, -4 }, { 49808, 10, -4 }, { 57959, 10, -4 }, { 50245, 10, -4 }, { 69337, 10, -4 }, { 40774, 10, -4 }, { 11446, 10, -4 }, { 4543, 10, -4 }, { 83253, 10, -4 }, { 58953, 10, -4 }, { 36189, 10, -4 }, { 28003, 10, -4 }, { 31145, 10, -4 }, { 50853, 10, -4 }, { 87817, 10, -4 }, { 9005, 10, -3 }, { 0, 10, 0 }, { 2269, 10, -4 }, { 10739, 10, -4 }, { 62905, 10, -4 }, { 712, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 8, 8, 9, 9, 10, 14, 18, 18, 23, 24, 25, 27 }, aid2 { 16, 17, 10, 20, 20, 21, 14, 17, 21, 16, 23, 24, 25, 28, 27, 28 } } } } } }, 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 { 673, 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 3 }, { 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 '00000371E07BB800040000000000000000000000000162C480003000 0000000000004801C000001E00180000000C0CC19E073F9E97EF9400A8033467740082882DB132 A01FF9003EFC989D6E22C4B91BB4302A6CD733CEA827B0D0120E20000100000040004000020000 008000000000000000'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-[(Z)-3-[2-amino-3-(1,3-benzodioxol-5-ylmethyl)-1H-imidaz ol-3-ium-5-yl]-2-methyl-allyl]-4-ethyl-1,2,4-triazolidine-3,5-dione;chloride" }, { 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-[(Z)-3-[2-amino-3-(1,3-benzodioxol-5-ylmethyl)-1H-imidaz ol-3-ium-5-yl]-2-methylprop-2-enyl]-4-ethyl-1,2,4-triazolidine-3,5-dione;chlor ide" }, { 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-[(Z)-3-[2-amino-3-(1,3-benzodioxol-5-ylmethyl)-1< I>H-imidazol-3-ium-5-yl]-2-methylprop-2-enyl]-4-ethyl-1,2,4-triazolidine-3 ,5-dione;chloride" }, { 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-[(Z)-3-[2-amino-3-(1,3-benzodioxol-5-ylmethyl)-1H-imidaz ol-3-ium-5-yl]-2-methylprop-2-enyl]-4-ethyl-1,2,4-triazolidine-3,5-dione;chlor ide" }, { 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-[(Z)-3-[2-azanyl-3-(1,3-benzodioxol-5-ylmethyl)-1H-imida zol-3-ium-5-yl]-2-methyl-prop-2-enyl]-4-ethyl-1,2,4-triazolidine-3,5-dione;chl oride" }, { 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-[(Z)-3-(2-amino-3-piperonyl-1H-imidazol-3-ium-5-yl)-2-me thyl-allyl]-4-ethyl-urazole;chloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H22N6O4.ClH/c1-3-24-18(26)22-25(19(24)27)8-12( 2)6-14-10-23(17(20)21-14)9-13-4-5-15-16(7-13)29-11-28-15;/h4-7,10H,3,8-9,11H2, 1-2H3,(H3,20,21,22,26);1H/b12-6-;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RSPMPLPIONMWMP-DAMYXMBDSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "434.1469309" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H23ClN6O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "434.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN1C(=O)NN(C1=O)CC(=CC2=C[N+](=C(N2)N)CC3=CC4=C(C=C3)OCO4 )C.[Cl-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN1C(=O)NN(C1=O)C/C(=C\C2=C[N+](=C(N2)N)CC3=CC4=C(C=C3)OC O4)/C.[Cl-]" }, { 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 { 117, 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 "434.1469309" } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }