PC-Compounds ::= { { id { id cid 70527993 }, 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 }, element { cl, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23 }, aid2 { 44, 22, 24, 43, 24, 11, 14, 15, 9, 13, 21, 17, 18, 42, 9, 10, 11, 16, 12, 25, 26, 19, 13, 27, 28, 29, 30, 17, 31, 32, 18, 33, 34, 20, 22, 35, 36, 37, 38, 20, 39, 40, 23, 41, 23, 24 }, order { single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single } }, 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 }, conformers { { x { { 67133, 10, -4 }, { 6203, 10, -4 }, { 32184, 10, -4 }, { 14864, 10, -4 }, { 14742, 10, -4 }, { 32184, 10, -4 }, { 1482, 10, -3 }, { 23684, 10, -4 }, { 23524, 10, -4 }, { 32456, 10, -4 }, { 14704, 10, -4 }, { 40913, 10, -4 }, { 40779, 10, -4 }, { 6102, 10, -4 }, { 23422, 10, -4 }, { 14864, 10, -4 }, { 614, 10, -3 }, { 2346, 10, -3 }, { 5683, 10, -4 }, { 5764, 10, -4 }, { 32184, 10, -4 }, { 14864, 10, -4 }, { 23524, 10, -4 }, { 23524, 10, -4 }, { 28634, 10, -4 }, { 36581, 10, -4 }, { 4316, 10, -3 }, { 46999, 10, -4 }, { 46894, 10, -4 }, { 42868, 10, -4 }, { 3959, 10, -4 }, { 0, 10, 0 }, { 29532, 10, -4 }, { 2552, 10, -3 }, { 3, 10, -3 }, { 4042, 10, -4 }, { 25604, 10, -4 }, { 29562, 10, -4 }, { 302, 10, -4 }, { 43, 10, -3 }, { 37553, 10, -4 }, { 14844, 10, -4 }, { 32184, 10, -4 }, { 77133, 10, -4 } }, y { { 44029, 10, -4 }, { 71892, 10, -4 }, { 86892, 10, -4 }, { 86892, 10, -4 }, { 262, 10, -2 }, { 56892, 10, -4 }, { 62, 10, -2 }, { 41477, 10, -4 }, { 51892, 10, -4 }, { 3685, 10, -3 }, { 362, 10, -2 }, { 42028, 10, -4 }, { 51945, 10, -4 }, { 21166, 10, -4 }, { 21233, 10, -4 }, { 56892, 10, -4 }, { 11166, 10, -4 }, { 11233, 10, -4 }, { 41408, 10, -4 }, { 51824, 10, -4 }, { 66892, 10, -4 }, { 66892, 10, -4 }, { 71892, 10, -4 }, { 81892, 10, -4 }, { 31967, 10, -4 }, { 32222, 10, -4 }, { 3625, 10, -3 }, { 43213, 10, -4 }, { 50926, 10, -4 }, { 57782, 10, -4 }, { 26984, 10, -4 }, { 20066, 10, -4 }, { 2018, 10, -3 }, { 27067, 10, -4 }, { 1222, 10, -3 }, { 5332, 10, -4 }, { 5415, 10, -4 }, { 12333, 10, -4 }, { 38329, 10, -4 }, { 54986, 10, -4 }, { 69992, 10, -4 }, { 0, 10, 0 }, { 93092, 10, -4 }, { 44029, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 8, 8, 9, 11, 16, 16, 19, 21, 22 }, aid2 { 9, 21, 9, 11, 16, 19, 20, 22, 20, 23, 23 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 541, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07B30000400000000000000000000000000000000003C58 81000000000000B10000001E00100800000C0CC1980430C883C002008802A4D648008200002502 000888810864C808643EC8D4D194618864B000C8D9C798D9E39E08000200040200001000040008 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-oxo-8-piperazin-1-yl-1-azatricyclo[7.3.1.05,13]trideca-2 ,5(13),6,8-tetraene-3-carboxylic acid;hydrochloride" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-oxo-8-(1-piperazinyl)-1-azatricyclo[7.3.1.05,13]trideca- 2,5(13),6,8-tetraene-3-carboxylic acid;hydrochloride" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-oxo-8-piperazin-1-yl-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid;hydrochloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-oxo-8-piperazin-1-yl-1-azatricyclo[7.3.1.05,13]trideca-2 ,5(13),6,8-tetraene-3-carboxylic acid;hydrochloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-oxidanylidene-8-piperazin-1-yl-1-azatricyclo[7.3.1.05,13 ]trideca-2,5(13),6,8-tetraene-3-carboxylic acid;hydrochloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-keto-8-piperazino-1-azatricyclo[7.3.1.05,13]trideca-2,5( 13),6,8-tetraene-3-carboxylic acid;hydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C17H19N3O3.ClH/c21-16-12-3-4-14(19-8-5-18-6-9-19) 11-2-1-7-20(15(11)12)10-13(16)17(22)23;/h3-4,10,18H,1-2,5-9H2,(H,22,23);1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "LEBIPNNOQMHPSD-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 "349.1193192" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C17H20ClN3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "349.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1CC2=C(C=CC3=C2N(C1)C=C(C3=O)C(=O)O)N4CCNCC4.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1CC2=C(C=CC3=C2N(C1)C=C(C3=O)C(=O)O)N4CCNCC4.Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 729, 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 "349.1193192" } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }