PC-Compound ::= { id { id cid 56639569 }, 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, 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, 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, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21, 21, 22, 22, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 19, 21, 13, 23, 8, 10, 11, 7, 13, 37, 18, 23, 46, 8, 9, 28, 29, 30, 10, 31, 32, 33, 34, 12, 35, 36, 14, 38, 39, 15, 40, 41, 42, 16, 17, 18, 43, 20, 44, 19, 20, 45, 22, 25, 23, 24, 26, 47, 27, 48, 27, 49, 50 }, 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 } }, stereo { tetrahedral { center 7, above 5, top 8, bottom 9, below 28, parity any, 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 { { 117911, 10, -4 }, { 77349, 10, -4 }, { 12725, 10, -3 }, { 46457, 10, -4 }, { 7218, 10, -3 }, { 112911, 10, -4 }, { 62636, 10, -4 }, { 54612, 10, -4 }, { 5944, 10, -3 }, { 49441, 10, -4 }, { 36981, 10, -4 }, { 29476, 10, -4 }, { 79537, 10, -4 }, { 2, 10, 0 }, { 89081, 10, -4 }, { 96771, 10, -4 }, { 91399, 10, -4 }, { 106676, 10, -4 }, { 108902, 10, -4 }, { 101376, 10, -4 }, { 126921, 10, -4 }, { 129146, 10, -4 }, { 122911, 10, -4 }, { 139051, 10, -4 }, { 134446, 10, -4 }, { 146741, 10, -4 }, { 144423, 10, -4 }, { 66971, 10, -4 }, { 50514, 10, -4 }, { 58811, 10, -4 }, { 6549, 10, -3 }, { 58724, 10, -4 }, { 50021, 10, -4 }, { 43363, 10, -4 }, { 32138, 10, -4 }, { 39952, 10, -4 }, { 73536, 10, -4 }, { 34319, 10, -4 }, { 26504, 10, -4 }, { 18019, 10, -4 }, { 14125, 10, -4 }, { 21981, 10, -4 }, { 95462, 10, -4 }, { 8687, 10, -3 }, { 102825, 10, -4 }, { 110221, 10, -4 }, { 140361, 10, -4 }, { 132997, 10, -4 }, { 152659, 10, -4 }, { 148952, 10, -4 } }, y { { -14026, 10, -4 }, { 9002, 10, -4 }, { 1689, 10, -3 }, { -4725, 10, -4 }, { -753, 10, -3 }, { 788, 10, -3 }, { -4545, 10, -4 }, { -10512, 10, -4 }, { 4931, 10, -4 }, { 482, 10, -3 }, { -792, 10, -3 }, { -1312, 10, -4 }, { -756, 10, -4 }, { -4507, 10, -4 }, { -3741, 10, -4 }, { 3285, 10, -4 }, { -13896, 10, -4 }, { 62, 10, -4 }, { -9688, 10, -4 }, { -16889, 10, -4 }, { -9688, 10, -4 }, { 62, 10, -4 }, { 788, 10, -3 }, { 3285, 10, -4 }, { -1689, 10, -3 }, { -3741, 10, -4 }, { -13896, 10, -4 }, { -113, 10, -4 }, { -15166, 10, -4 }, { -15074, 10, -4 }, { 6287, 10, -4 }, { 11089, 10, -4 }, { 10992, 10, -4 }, { 6041, 10, -4 }, { -11791, 10, -4 }, { -13362, 10, -4 }, { -13579, 10, -4 }, { 2559, 10, -4 }, { 413, 10, -3 }, { 1368, 10, -4 }, { -6489, 10, -4 }, { -10382, 10, -4 }, { 9345, 10, -4 }, { -1813, 10, -3 }, { -22918, 10, -4 }, { 13466, 10, -4 }, { 9345, 10, -4 }, { -22918, 10, -4 }, { -1891, 10, -4 }, { -18131, 10, -4 } }, style { annotation { wavy, 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 { 5, 16, 17, 18, 20, 19, 20, 22, 25, 24, 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 "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 558, 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 4 }, { 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 2 }, { 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 4 }, { 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 '00000371E07B3000400000000000000000000000000160000000306000 000580000000014000001E04100000000C28C1D80432C183C00008880225525000820000250A10 08889D0864C8086032E0D591942108609600E8C9871C88008E1000004000040100200000800008 0200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "6-oxo-N-(1-propylpyrrolidin-3-yl)-5H-benzo[b][1,4]benzothiaz epine-3-carboxamide" }, { 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 "6-oxo-N-(1-propyl-3-pyrrolidinyl)-5H-benzo[b][1,4]benzothiaz epine-3-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "6-oxo-N-(1-propylpyrrolidin-3-yl)-5H-benzo[b][1,4]benzothiaz epine-3-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "6-oxidanylidene-N-(1-propylpyrrolidin-3-yl)-5H-benzo[b][1,4] benzothiazepine-3-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "6-keto-N-(1-propylpyrrolidin-3-yl)-5H-benzo[b][1,4]benzothia zepine-3-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C21H23N3O2S/c1-2-10-24-11-9-15(13-24)22-20(25)14-7- 8-19-17(12-14)23-21(26)16-5-3-4-6-18(16)27-19/h3-8,12,15H,2,9-11,13H2,1H3,(H,2 2,25)(H,23,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "BMHMMSUAYXXHIC-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.11.26" }, value fval { 33, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 381151098, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C21H23N3O2S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 38149122, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CCCN1CCC(C1)NC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CCCN1CCC(C1)NC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3" }, { 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 { 867, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 381151098, 10, -6 } } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } }