PC-Compound ::= { id { id cid 56639562 }, 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 }, element { s, o, o, n, n, n, c, c, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21, 21, 22, 22, 24, 24, 25, 25, 26, 26, 27, 28, 28, 28 }, aid2 { 19, 21, 14, 23, 7, 10, 12, 11, 14, 40, 18, 23, 47, 8, 11, 29, 9, 30, 31, 10, 32, 33, 34, 35, 36, 37, 13, 38, 39, 41, 42, 43, 15, 16, 17, 18, 44, 20, 45, 19, 20, 46, 22, 24, 23, 25, 26, 28, 27, 48, 27, 49, 50, 51, 52, 53 }, order { 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, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 11, bottom 8, below 29, 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, 51, 52, 53 }, conformers { { x { { 4883, 10, -3 }, { 89392, 10, -4 }, { 39491, 10, -4 }, { 110306, 10, -4 }, { 94561, 10, -4 }, { 5383, 10, -3 }, { 111462, 10, -4 }, { 121266, 10, -4 }, { 126169, 10, -4 }, { 119396, 10, -4 }, { 104105, 10, -4 }, { 101591, 10, -4 }, { 10148, 10, -3 }, { 87204, 10, -4 }, { 7766, 10, -3 }, { 6997, 10, -3 }, { 75342, 10, -4 }, { 60065, 10, -4 }, { 5784, 10, -3 }, { 65365, 10, -4 }, { 3982, 10, -3 }, { 37595, 10, -4 }, { 4383, 10, -3 }, { 32295, 10, -4 }, { 2769, 10, -3 }, { 22318, 10, -4 }, { 2, 10, 0 }, { 34632, 10, -4 }, { 105649, 10, -4 }, { 126958, 10, -4 }, { 119416, 10, -4 }, { 130266, 10, -4 }, { 131225, 10, -4 }, { 116236, 10, -4 }, { 124371, 10, -4 }, { 109033, 10, -4 }, { 101256, 10, -4 }, { 99535, 10, -4 }, { 95474, 10, -4 }, { 93205, 10, -4 }, { 9528, 10, -3 }, { 101411, 10, -4 }, { 107679, 10, -4 }, { 7128, 10, -3 }, { 79871, 10, -4 }, { 63916, 10, -4 }, { 5652, 10, -3 }, { 2638, 10, -3 }, { 17789, 10, -4 }, { 14083, 10, -4 }, { 28604, 10, -4 }, { 36082, 10, -4 }, { 40661, 10, -4 } }, y { { -4394, 10, -4 }, { 18634, 10, -4 }, { 26522, 10, -4 }, { -1162, 10, -3 }, { 2103, 10, -4 }, { 17513, 10, -4 }, { -1687, 10, -4 }, { 284, 10, -4 }, { -8432, 10, -4 }, { -15788, 10, -4 }, { 5087, 10, -4 }, { -16523, 10, -4 }, { -26522, 10, -4 }, { 8876, 10, -4 }, { 5892, 10, -4 }, { 12918, 10, -4 }, { -4263, 10, -4 }, { 9694, 10, -4 }, { -55, 10, -4 }, { -7257, 10, -4 }, { -55, 10, -4 }, { 9694, 10, -4 }, { 17513, 10, -4 }, { -7257, 10, -4 }, { 12918, 10, -4 }, { -4263, 10, -4 }, { 5892, 10, -4 }, { -16979, 10, -4 }, { -3844, 10, -4 }, { 2742, 10, -4 }, { 6201, 10, -4 }, { -13085, 10, -4 }, { -4843, 10, -4 }, { -21123, 10, -4 }, { -19488, 10, -4 }, { 8849, 10, -4 }, { 10593, 10, -4 }, { -10674, 10, -4 }, { -17532, 10, -4 }, { -3947, 10, -4 }, { -26454, 10, -4 }, { -32722, 10, -4 }, { -26591, 10, -4 }, { 18978, 10, -4 }, { -8498, 10, -4 }, { -13285, 10, -4 }, { 23099, 10, -4 }, { 18978, 10, -4 }, { -8498, 10, -4 }, { 7742, 10, -4 }, { -18429, 10, -4 }, { -23008, 10, -4 }, { -1553, 10, -3 } }, style { annotation { wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 15, 15, 16, 17, 18, 19, 21, 21, 22, 24, 25, 26 }, aid2 { 11, 16, 17, 18, 20, 19, 20, 22, 24, 25, 26, 27, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.02.08" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 586, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371E07B3000400000000000000000000000000160000000306000 000580000000014000001E04100000000C28C1D80432C183C00008880225525000820000250A10 08889D0864C8086032E09591942108609600E8C9871C88408E1000024000040100200004800008 0200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-10-methyl-6-oxo-5H-b enzo[b][1,4]benzothiazepine-3-carboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "N-[[(2R)-1-ethyl-2-pyrrolidinyl]methyl]-10-methyl-6-oxo-5H-b enzo[b][1,4]benzothiazepine-3-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-10-methyl-6-oxo-5H-b enzo[b][1,4]benzothiazepine-3-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-10-methyl-6-oxidanyl idene-5H-benzo[b][1,4]benzothiazepine-3-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-6-keto-10-methyl-5H- benzo[b][1,4]benzothiazepine-3-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "InChI=1S/C22H25N3O2S/c1-3-25-11-5-7-16(25)13-23-21(26)15-9-1 0-19-18(12-15)24-22(27)17-8-4-6-14(2)20(17)28-19/h4,6,8-10,12,16H,3,5,7,11,13H 2,1-2H3,(H,23,26)(H,24,27)/t16-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "TUAFUWGZCFIOSV-MRXNPFEDSA-N" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 395166748, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C22H25N3O2S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 3955178, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCN1CCCC1CNC(=O)C2=CC3=C(C=C2)SC4=C(C=CC=C4C)C(=O)N3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCN1CCC[C@@H]1CNC(=O)C2=CC3=C(C=C2)SC4=C(C=CC=C4C)C(=O)N3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 867, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 395166748, 10, -6 } } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } }