PC-Compound ::= { id { id cid 9571075 }, 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 }, element { cl, cl, s, s, o, o, 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, h, h, h, h, h }, charge { { aid 2, value -1 }, { aid 11, value 1 } } }, bonds { aid1 { 1, 3, 3, 4, 4, 5, 6, 6, 7, 8, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 30, 31, 32, 33, 35, 35, 35 }, aid2 { 63, 24, 27, 33, 34, 28, 29, 54, 29, 30, 14, 35, 61, 62, 17, 18, 19, 22, 24, 26, 28, 25, 30, 53, 31, 32, 34, 34, 59, 60, 21, 36, 37, 20, 38, 39, 23, 40, 41, 21, 44, 45, 42, 43, 46, 47, 48, 26, 27, 25, 49, 28, 50, 29, 51, 52, 31, 32, 33, 55, 56, 57, 58 }, order { single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, double, single, single, single, single } }, stereo { tetrahedral { center 24, above 3, top 12, bottom 25, below 49, parity clockwise, type tetrahedral }, tetrahedral { center 25, above 13, top 24, bottom 28, below 50, parity clockwise, type tetrahedral }, planar { left 14, ltop -1, lbottom 9, right 31, rtop 32, rbottom 30, parity opposite, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { 80556, 10, -4 }, { 0, 10, 0 }, { 6789, 10, -3 }, { 136231, 10, -4 }, { 93689, 10, -4 }, { 7655, 10, -3 }, { 5923, 10, -3 }, { 105962, 10, -4 }, { 98138, 10, -4 }, { 85556, 10, -4 }, { 41909, 10, -4 }, { 7655, 10, -3 }, { 93689, 10, -4 }, { 107802, 10, -4 }, { 123678, 10, -4 }, { 139972, 10, -4 }, { 32128, 10, -4 }, { 46909, 10, -4 }, { 50569, 10, -4 }, { 40218, 10, -4 }, { 31082, 10, -4 }, { 3983, 10, -3 }, { 5923, 10, -3 }, { 7655, 10, -3 }, { 86633, 10, -4 }, { 6789, 10, -3 }, { 5923, 10, -3 }, { 86633, 10, -4 }, { 6789, 10, -3 }, { 103354, 10, -4 }, { 11041, 10, -3 }, { 120075, 10, -4 }, { 127834, 10, -4 }, { 133663, 10, -4 }, { 9553, 10, -3 }, { 31479, 10, -4 }, { 25928, 10, -4 }, { 51058, 10, -4 }, { 51925, 10, -4 }, { 54555, 10, -4 }, { 46584, 10, -4 }, { 25018, 10, -4 }, { 29166, 10, -4 }, { 37118, 10, -4 }, { 45234, 10, -4 }, { 45894, 10, -4 }, { 38541, 10, -4 }, { 33765, 10, -4 }, { 78733, 10, -4 }, { 84243, 10, -4 }, { 53124, 10, -4 }, { 57109, 10, -4 }, { 92072, 10, -4 }, { 7655, 10, -3 }, { 127496, 10, -4 }, { 89544, 10, -4 }, { 93913, 10, -4 }, { 101515, 10, -4 }, { 146094, 10, -4 }, { 137762, 10, -4 }, { 90925, 10, -4 }, { 80186, 10, -4 }, { 90556, 10, -4 } }, y { { 0, 10, 0 }, { 60369, 10, -4 }, { 59524, 10, -4 }, { 54568, 10, -4 }, { 81651, 10, -4 }, { 94524, 10, -4 }, { 94524, 10, -4 }, { 69619, 10, -4 }, { 40657, 10, -4 }, { 120738, 10, -4 }, { 74524, 10, -4 }, { 74524, 10, -4 }, { 57397, 10, -4 }, { 43225, 10, -4 }, { 64776, 10, -4 }, { 71991, 10, -4 }, { 72444, 10, -4 }, { 65863, 10, -4 }, { 79524, 10, -4 }, { 58432, 10, -4 }, { 62499, 10, -4 }, { 84305, 10, -4 }, { 74524, 10, -4 }, { 64524, 10, -4 }, { 64482, 10, -4 }, { 79524, 10, -4 }, { 64524, 10, -4 }, { 74565, 10, -4 }, { 89524, 10, -4 }, { 59965, 10, -4 }, { 52879, 10, -4 }, { 55448, 10, -4 }, { 49138, 10, -4 }, { 64232, 10, -4 }, { 31003, 10, -4 }, { 78611, 10, -4 }, { 72444, 10, -4 }, { 61256, 10, -4 }, { 69508, 10, -4 }, { 84273, 10, -4 }, { 84273, 10, -4 }, { 63788, 10, -4 }, { 56603, 10, -4 }, { 53063, 10, -4 }, { 54788, 10, -4 }, { 85594, 10, -4 }, { 9037, 10, -3 }, { 83016, 10, -4 }, { 56309, 10, -4 }, { 58762, 10, -4 }, { 656, 10, -2 }, { 58698, 10, -4 }, { 51411, 10, -4 }, { 100724, 10, -4 }, { 42948, 10, -4 }, { 3262, 10, -3 }, { 25018, 10, -4 }, { 29386, 10, -4 }, { 71008, 10, -4 }, { 77784, 10, -4 }, { 123838, 10, -4 }, { 123838, 10, -4 }, { 0, 10, 0 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-down, wedge-up, aromatic }, aid1 { 4, 4, 15, 15, 24, 25, 32 }, aid2 { 33, 34, 32, 34, 49, 13, 33 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 874, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 12 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 5 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371E07BB800660000000000000000000000580162C00000200000 000000100000018000001E04140800000C28C5D606A39913D81208AC0305F27C0080F0A9610A39 000895B8205882649820C421141000001602B01120000000000000000000000000000000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(6R,7R)-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-methoxyimino-acet yl]amino]-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[ 4.2.0]oct-2-ene-2-carboxylic acid;chloride;hydrate;hydrochloride" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(6R,7R)-7-[[(2Z)-2-(2-amino-4-thiazolyl)-2-methoxyimino-1-ox oethyl]amino]-3-[(1-methyl-1-pyrrolidin-1-iumyl)methyl]-8-oxo-5-thia-1-azabicy clo[4.2.0]oct-2-ene-2-carboxylic acid;chloride;hydrate;hydrochloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino acetyl]amino]-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicy clo[4.2.0]oct-2-ene-2-carboxylic acid;chloride;hydrate;hydrochloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(6R,7R)-7-[[(2Z)-2-(2-azanyl-1,3-thiazol-4-yl)-2-methoxyimin o-ethanoyl]amino]-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxidanylidene-5- thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;chloride;hydrate;hydrochloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(6R,7R)-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-methyloximino-ace tyl]amino]-8-keto-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-5-thia-1-azabicycl o[4.2.0]oct-2-ene-2-carboxylic acid;chloride;hydrate;hydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C19H24N6O5S2.2ClH.H2O/c1-25(5-3-4-6-25)7-10-8-31-17 -13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11;;;/h9,1 3,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29);2*1H;1H2/b23-12-;;;/t13-,17-;;;/m1.. ./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "LRAJHPGSGBRUJN-OMIVUECESA-N" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 57008888, 10, -5 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C19H28Cl2N6O6S2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 57149822, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "C[N+]1(CCCC1)CC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2) C(=O)O.O.Cl.[Cl-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "C[N+]1(CCCC1)CC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OC)/C4=C SC(=N4)N)SC2)C(=O)O.O.Cl.[Cl-]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 202, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 57008888, 10, -5 } } }, count { heavy-atom 35, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 4, tautomers 14 } }