PC-Compound ::= { id { id cid 65864 }, 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 }, element { s, s, f, f, o, 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, 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, 4, 5, 5, 6, 6, 7, 8, 8, 9, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 18, 18, 19, 21, 21, 22, 22, 23, 23, 24, 24, 26, 27, 27, 27, 28, 28, 30, 30, 30, 31, 32, 32 }, aid2 { 24, 29, 28, 31, 31, 31, 18, 23, 19, 27, 20, 25, 44, 25, 26, 32, 50, 18, 20, 21, 19, 26, 34, 16, 29, 30, 17, 29, 17, 19, 33, 20, 22, 25, 23, 24, 35, 36, 37, 38, 28, 39, 40, 41, 42, 43, 32, 45, 46, 47, 48, 49 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 18, above 5, top 12, bottom 19, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 6, top 18, bottom 13, below 20, parity counterclockwise, 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, 48, 49, 50 }, conformers { { x { { 57361, 10, -4 }, { 132049, 10, -4 }, { 147031, 10, -4 }, { 147067, 10, -4 }, { 83342, 10, -4 }, { 102064, 10, -4 }, { 109141, 10, -4 }, { 74682, 10, -4 }, { 92002, 10, -4 }, { 112049, 10, -4 }, { 25896, 10, -4 }, { 92002, 10, -4 }, { 112085, 10, -4 }, { 39565, 10, -4 }, { 47656, 10, -4 }, { 32874, 10, -4 }, { 37874, 10, -4 }, { 92002, 10, -4 }, { 102085, 10, -4 }, { 102085, 10, -4 }, { 83342, 10, -4 }, { 74682, 10, -4 }, { 74682, 10, -4 }, { 66021, 10, -4 }, { 83342, 10, -4 }, { 117067, 10, -4 }, { 93394, 10, -4 }, { 127067, 10, -4 }, { 48701, 10, -4 }, { 37486, 10, -4 }, { 142049, 10, -4 }, { 27976, 10, -4 }, { 94185, 10, -4 }, { 115196, 10, -4 }, { 68576, 10, -4 }, { 72561, 10, -4 }, { 70007, 10, -4 }, { 62036, 10, -4 }, { 90305, 10, -4 }, { 88018, 10, -4 }, { 96483, 10, -4 }, { 132897, 10, -4 }, { 126003, 10, -4 }, { 74682, 10, -4 }, { 38349, 10, -4 }, { 43682, 10, -4 }, { 148249, 10, -4 }, { 27113, 10, -4 }, { 21779, 10, -4 }, { 2, 10, 0 } }, y { { 4957, 10, -4 }, { -22466, 10, -4 }, { -31157, 10, -4 }, { -13837, 10, -4 }, { -10043, 10, -4 }, { -15084, 10, -4 }, { 12084, 10, -4 }, { 24957, 10, -4 }, { 24957, 10, -4 }, { -22425, 10, -4 }, { -16763, 10, -4 }, { 4957, 10, -4 }, { -5105, 10, -4 }, { 589, 10, -3 }, { 19902, 10, -4 }, { 13321, 10, -4 }, { 21982, 10, -4 }, { -5043, 10, -4 }, { -5084, 10, -4 }, { 4999, 10, -4 }, { 9957, 10, -4 }, { 4957, 10, -4 }, { -5043, 10, -4 }, { 9957, 10, -4 }, { 19957, 10, -4 }, { -13775, 10, -4 }, { -20066, 10, -4 }, { -13796, 10, -4 }, { 9957, 10, -4 }, { -3892, 10, -4 }, { -22487, 10, -4 }, { -6982, 10, -4 }, { -13258, 10, -4 }, { 258, 10, -4 }, { -3966, 10, -4 }, { -10869, 10, -4 }, { 14707, 10, -4 }, { 14707, 10, -4 }, { -14691, 10, -4 }, { -23155, 10, -4 }, { -25442, 10, -4 }, { -11687, 10, -4 }, { -7688, 10, -4 }, { 31157, 10, -4 }, { -10031, 10, -4 }, { -4108, 10, -4 }, { -225, 10, -2 }, { -842, 10, -4 }, { -6765, 10, -4 }, { -18679, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, wedge-down }, aid1 { 14, 14, 15, 15, 16, 18, 19 }, aid2 { 16, 29, 17, 29, 17, 33, 6 } } } } } }, 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 { 793, 10, 0 } }, { 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 14 }, { 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 3 }, { 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 11 }, { 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 '00000371E073B980600000000000000000000000580160000000200000 000000100000018000001F04180800000C0CE5C016831807C80608AA0205D07C02001003408090 154801C8004183540C2028241F1000023602923100000000000000000000000000000000000000 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-[[2-(difluoromethylsulfanyl)acetyl]amino]-3-[[1-(2 -hydroxyethyl)tetrazol-5-yl]sulfanylmethyl]-7-methoxy-8-oxo-5-oxa-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-[[2-(difluoromethylthio)-1-oxoethyl]amino]-3-[[[1- (2-hydroxyethyl)-5-tetrazolyl]thio]methyl]-7-methoxy-8-oxo-5-oxa-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-[[2-(difluoromethylsulfanyl)acetyl]amino]-3-[[1-(2 -hydroxyethyl)tetrazol-5-yl]sulfanylmethyl]-7-methoxy-8-oxo-5-oxa-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-[2-[bis(fluoranyl)methylsulfanyl]ethanoylamino]-3- [[1-(2-hydroxyethyl)-1,2,3,4-tetrazol-5-yl]sulfanylmethyl]-7-methoxy-8-oxidany lidene-5-oxa-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-[[2-(difluoromethylthio)acetyl]amino]-3-[[[1-(2-hy droxyethyl)tetrazol-5-yl]thio]methyl]-8-keto-7-methoxy-5-oxa-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/C15H18F2N6O7S2/c1-29-15(18-8(25)6-31-13(16)17)11(28 )23-9(10(26)27)7(4-30-12(15)23)5-32-14-19-20-21-22(14)2-3-24/h12-13,24H,2-6H2, 1H3,(H,18,25)(H,26,27)/t12-,15+/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "UHRBTBZOWWGKMK-DOMZBBRYSA-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 { 496064645, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C15H18F2N6O7S2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 496466226, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "COC1(C2N(C1=O)C(=C(CO2)CSC3=NN=NN3CCO)C(=O)O)NC(=O)CSC(F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CO[C@@]1([C@@H]2N(C1=O)C(=C(CO2)CSC3=NN=NN3CCO)C(=O)O)NC(=O) CSC(F)F" }, { 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 { 22, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 496064645, 10, -6 } } }, count { heavy-atom 32, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }