PC-Compound ::= { id { id cid 60378797 }, 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 }, element { s, f, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 13, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23 }, aid2 { 9, 14, 24, 12, 18, 10, 12, 19, 7, 18, 33, 9, 11, 11, 12, 15, 16, 17, 25, 26, 27, 14, 18, 28, 29, 30, 31, 16, 32, 34, 20, 21, 35, 36, 37, 22, 38, 23, 39, 24, 40, 24, 41 }, order { single, single, single, double, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { 35984, 10, -4 }, { 122482, 10, -4 }, { 70405, 10, -4 }, { 2, 10, 0 }, { 79123, 10, -4 }, { 35984, 10, -4 }, { 43802, 10, -4 }, { 61803, 10, -4 }, { 43802, 10, -4 }, { 87764, 10, -4 }, { 52742, 10, -4 }, { 70444, 10, -4 }, { 21896, 10, -4 }, { 26235, 10, -4 }, { 61803, 10, -4 }, { 52742, 10, -4 }, { 96443, 10, -4 }, { 26235, 10, -4 }, { 79162, 10, -4 }, { 96482, 10, -4 }, { 105084, 10, -4 }, { 105161, 10, -4 }, { 113764, 10, -4 }, { 113802, 10, -4 }, { 91731, 10, -4 }, { 8376, 10, -3 }, { 5267, 10, -3 }, { 17049, 10, -4 }, { 17049, 10, -4 }, { 2019, 10, -3 }, { 26235, 10, -4 }, { 6716, 10, -3 }, { 37364, 10, -4 }, { 5267, 10, -3 }, { 72962, 10, -4 }, { 79185, 10, -4 }, { 85361, 10, -4 }, { 91125, 10, -4 }, { 10506, 10, -3 }, { 105185, 10, -4 }, { 119121, 10, -4 } }, y { { -15738, 10, -4 }, { -14061, 10, -4 }, { 15738, 10, -4 }, { 12325, 10, -4 }, { 772, 10, -4 }, { 6732, 10, -4 }, { 497, 10, -4 }, { 705, 10, -4 }, { -9503, 10, -4 }, { 5805, 10, -4 }, { 5843, 10, -4 }, { 5738, 10, -4 }, { -4503, 10, -4 }, { -13513, 10, -4 }, { -9711, 10, -4 }, { -1485, 10, -3 }, { 838, 10, -4 }, { 4506, 10, -4 }, { -9228, 10, -4 }, { -9162, 10, -4 }, { 5872, 10, -4 }, { -14128, 10, -4 }, { 905, 10, -4 }, { -9095, 10, -4 }, { 1057, 10, -3 }, { 10539, 10, -4 }, { 12043, 10, -4 }, { -638, 10, -4 }, { -8369, 10, -4 }, { -14893, 10, -4 }, { -19713, 10, -4 }, { -12832, 10, -4 }, { 12776, 10, -4 }, { -2105, 10, -3 }, { -9252, 10, -4 }, { -15428, 10, -4 }, { -9204, 10, -4 }, { -12282, 10, -4 }, { 12072, 10, -4 }, { -20328, 10, -4 }, { 4026, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 9, 15, 17, 17, 20, 21, 22, 23 }, aid2 { 9, 11, 11, 15, 16, 16, 20, 21, 22, 23, 24, 24 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 468, 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 4 }, { 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 1 }, { 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 3 }, { 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 '00000371E07B3100400000000000000000000000000000000000306000 000580000000014000001F04100000000C08C5D80CB2C183C00008880225525000820000250A10 08881D0864C8082032E09591842108609600E8C9871C88008E1000004000000100200000800000 0200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-[(4-fluorophenyl)methyl]-N-methyl-4-oxo-3,5-dihydro-2H-1,5 -benzothiazepine-7-carboxamide" }, { 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 "N-[(4-fluorophenyl)methyl]-N-methyl-4-oxo-3,5-dihydro-2H-1,5 -benzothiazepine-7-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-[(4-fluorophenyl)methyl]-N-methyl-4-oxo-3,5-dihydro-2H-1,5 -benzothiazepine-7-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-[(4-fluorophenyl)methyl]-N-methyl-4-oxidanylidene-3,5-dihy dro-2H-1,5-benzothiazepine-7-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-(4-fluorobenzyl)-4-keto-N-methyl-3,5-dihydro-2H-1,5-benzot hiazepine-7-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C18H17FN2O2S/c1-21(11-12-2-5-14(19)6-3-12)18(23)13- 4-7-16-15(10-13)20-17(22)8-9-24-16/h2-7,10H,8-9,11H2,1H3,(H,20,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "HKYAEVCOSRJEMN-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { 24, 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 { 344099477, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C18H17FN2O2S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 344403183, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CN(CC1=CC=C(C=C1)F)C(=O)C2=CC3=C(C=C2)SCCC(=O)N3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CN(CC1=CC=C(C=C1)F)C(=O)C2=CC3=C(C=C2)SCCC(=O)N3" }, { 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 { 747, 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 { 344099477, 10, -6 } } }, 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 1, tautomers 3 } }