PC-Compound ::= { id { id cid 6537430 }, 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 }, element { s, s, s, o, o, o, o, o, o, o, o, n, n, 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, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 8, 8, 9, 10, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 23, 23, 24, 24, 24, 25, 27, 28, 28, 29, 30, 31, 32, 35, 35, 35, 36, 38, 38, 38, 39 }, aid2 { 20, 24, 30, 33, 32, 34, 22, 26, 47, 26, 27, 14, 38, 36, 37, 39, 20, 22, 23, 21, 27, 44, 29, 31, 34, 33, 35, 36, 18, 33, 37, 51, 34, 55, 56, 21, 40, 22, 41, 25, 26, 25, 42, 43, 28, 29, 30, 45, 31, 46, 32, 48, 39, 49, 50, 37, 52, 53, 54, 57 }, order { single, single, single, single, single, single, double, single, single, double, double, single, single, double, double, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 20, above 1, top 12, bottom 21, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 13, top 20, bottom 22, below 41, parity clockwise, type tetrahedral }, planar { left 14, ltop -1, lbottom 8, right 29, rtop 31, rbottom 27, parity opposite, type planar }, planar { left 28, ltop 25, lbottom 45, right 30, rtop 46, rbottom 2, 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 }, conformers { { x { { 89282, 10, -4 }, { 54641, 10, -4 }, { 157624, 10, -4 }, { 115082, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 127354, 10, -4 }, { 11953, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 97942, 10, -4 }, { 115082, 10, -4 }, { 129195, 10, -4 }, { 14507, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 161364, 10, -4 }, { 97942, 10, -4 }, { 108025, 10, -4 }, { 108025, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 124746, 10, -4 }, { 71962, 10, -4 }, { 131803, 10, -4 }, { 63301, 10, -4 }, { 141467, 10, -4 }, { 149226, 10, -4 }, { 45981, 10, -4 }, { 155055, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 116922, 10, -4 }, { 54641, 10, -4 }, { 100125, 10, -4 }, { 105635, 10, -4 }, { 74516, 10, -4 }, { 78501, 10, -4 }, { 113465, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 97942, 10, -4 }, { 148889, 10, -4 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 23291, 10, -4 }, { 110937, 10, -4 }, { 115305, 10, -4 }, { 122907, 10, -4 }, { 167486, 10, -4 }, { 159154, 10, -4 }, { 49272, 10, -4 } }, y { { -634, 10, -3 }, { 1366, 10, -3 }, { -11296, 10, -4 }, { 15787, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3755, 10, -4 }, { -25206, 10, -4 }, { -1634, 10, -3 }, { -634, 10, -3 }, { -2134, 10, -3 }, { 866, 10, -3 }, { -8467, 10, -4 }, { -22638, 10, -4 }, { -1087, 10, -4 }, { -134, 10, -3 }, { 1366, 10, -3 }, { 866, 10, -3 }, { 6127, 10, -4 }, { -134, 10, -3 }, { -1381, 10, -4 }, { 8702, 10, -4 }, { 1366, 10, -3 }, { -134, 10, -3 }, { 866, 10, -3 }, { 2366, 10, -3 }, { -5898, 10, -4 }, { 1366, 10, -3 }, { -12984, 10, -4 }, { 866, 10, -3 }, { -10416, 10, -4 }, { -16725, 10, -4 }, { 866, 10, -3 }, { -1631, 10, -4 }, { -634, 10, -3 }, { -634, 10, -3 }, { -134, 10, -3 }, { -3486, 10, -3 }, { -1634, 10, -3 }, { -9555, 10, -4 }, { -7102, 10, -4 }, { -263, 10, -4 }, { -7166, 10, -4 }, { -14452, 10, -4 }, { 1986, 10, -3 }, { 246, 10, -3 }, { 3486, 10, -3 }, { -22916, 10, -4 }, { -7416, 10, -4 }, { -514, 10, -4 }, { 1176, 10, -3 }, { -33243, 10, -4 }, { -40846, 10, -4 }, { -36477, 10, -4 }, { 5145, 10, -4 }, { 1192, 10, -3 }, { -1944, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, wedge-up, aromatic, aromatic }, aid1 { 3, 3, 15, 15, 16, 16, 17, 17, 18, 20, 21, 31, 36 }, aid2 { 32, 34, 31, 34, 33, 36, 18, 33, 37, 40, 13, 32, 37 } } } } } }, 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 "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 124, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 15 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 4 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 10 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value binary '00000371E07BFC00600000000000000000000000580160000000204000 000000100000018000001E041C0800000C28E5D606A39913FA1208AC032DF2FC0010F0A9610A39 1B0895B820588A649820CC21141000001602B09120000000000000000000000000000000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "(6R,7R)-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-methoxyimino-acet yl]amino]-3-[(E)-2-[[5,6-dioxo-4-(2-oxoethyl)-1H-1,2,4-triazin-3-yl]sulfanyl]v inyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "(6R,7R)-7-[[(2Z)-2-(2-amino-4-thiazolyl)-2-methoxyimino-1-ox oethyl]amino]-3-[(E)-2-[[5,6-dioxo-4-(2-oxoethyl)-1H-1,2,4-triazin-3-yl]thio]e thenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino acetyl]amino]-3-[(E)-2-[[5,6-dioxo-4-(2-oxoethyl)-1H-1,2,4-triazin-3-yl]sulfan yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "(6R,7R)-7-[[(2Z)-2-(2-azanyl-1,3-thiazol-4-yl)-2-methoxyimin o-ethanoyl]amino]-3-[(E)-2-[[5,6-bis(oxidanylidene)-4-(2-oxidanylideneethyl)-1 H-1,2,4-triazin-3-yl]sulfanyl]ethenyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2 .0]oct-2-ene-2-carboxylic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "(6R,7R)-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-methyloximino-ace tyl]amino]-3-[(E)-2-[[5,6-diketo-4-(2-ketoethyl)-1H-1,2,4-triazin-3-yl]thio]vi nyl]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C20H18N8O8S3/c1-36-26-10(9-7-39-19(21)22-9)13(30)23 -11-15(32)28-12(18(34)35)8(6-38-17(11)28)2-5-37-20-25-24-14(31)16(33)27(20)3-4 -29/h2,4-5,7,11,17H,3,6H2,1H3,(H2,21,22)(H,23,30)(H,24,31)(H,34,35)/b5-2+,26-1 0-/t11-,17-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "WJXAHFZIHLTPFR-JLRJEBFFSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { -13, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 594040973, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C20H18N8O8S3" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 59460072, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C=CSC4=NNC(=O)C (=O)N4CC=O)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CO/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)/C= C/SC4=NNC(=O)C(=O)N4CC=O)C(=O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 305, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 594040973, 10, -6 } } }, count { heavy-atom 39, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 56 } }