PC-Compounds ::= { { id { id cid 60537167 }, 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 }, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 27, 27, 27, 28, 28, 28 }, aid2 { 8, 11, 13, 26, 9, 10, 13, 15, 19, 43, 24, 26, 52, 8, 9, 29, 30, 12, 31, 32, 33, 11, 14, 16, 34, 35, 36, 15, 17, 37, 38, 39, 18, 40, 18, 41, 42, 20, 22, 21, 44, 23, 26, 25, 45, 25, 46, 27, 47, 48, 49, 28, 50, 51, 53, 54, 55 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 1, top 7, bottom 12, below 31, 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, 51, 52, 53, 54, 55 }, conformers { { x { { 90425, 10, -4 }, { 102206, 10, -4 }, { 51547, 10, -4 }, { 90425, 10, -4 }, { 87545, 10, -4 }, { 46442, 10, -4 }, { 76337, 10, -4 }, { 80676, 10, -4 }, { 80676, 10, -4 }, { 98243, 10, -4 }, { 98243, 10, -4 }, { 74441, 10, -4 }, { 9265, 10, -3 }, { 107183, 10, -4 }, { 8532, 10, -3 }, { 107183, 10, -4 }, { 116243, 10, -4 }, { 116243, 10, -4 }, { 80214, 10, -4 }, { 70659, 10, -4 }, { 63328, 10, -4 }, { 8244, 10, -3 }, { 65553, 10, -4 }, { 36886, 10, -4 }, { 75109, 10, -4 }, { 53772, 10, -4 }, { 29556, 10, -4 }, { 2, 10, 0 }, { 7149, 10, -3 }, { 7149, 10, -3 }, { 82724, 10, -4 }, { 80676, 10, -4 }, { 74631, 10, -4 }, { 69594, 10, -4 }, { 70575, 10, -4 }, { 79288, 10, -4 }, { 107111, 10, -4 }, { 79607, 10, -4 }, { 81956, 10, -4 }, { 107111, 10, -4 }, { 121601, 10, -4 }, { 121601, 10, -4 }, { 9347, 10, -3 }, { 69279, 10, -4 }, { 88364, 10, -4 }, { 61008, 10, -4 }, { 31944, 10, -4 }, { 39715, 10, -4 }, { 76489, 10, -4 }, { 34498, 10, -4 }, { 26727, 10, -4 }, { 47822, 10, -4 }, { 18172, 10, -4 }, { 14075, 10, -4 }, { 21828, 10, -4 } }, y { { -33265, 10, -4 }, { 1902, 10, -4 }, { 13464, 10, -4 }, { -10795, 10, -4 }, { 15505, 10, -4 }, { 30015, 10, -4 }, { -2203, 10, -3 }, { -3104, 10, -3 }, { -1302, 10, -3 }, { -1703, 10, -3 }, { -2703, 10, -3 }, { -38858, 10, -4 }, { -1046, 10, -4 }, { -11683, 10, -4 }, { 5756, 10, -4 }, { -32377, 10, -4 }, { -16822, 10, -4 }, { -27238, 10, -4 }, { 22307, 10, -4 }, { 19359, 10, -4 }, { 26161, 10, -4 }, { 32056, 10, -4 }, { 3591, 10, -3 }, { 27068, 10, -4 }, { 38858, 10, -4 }, { 23214, 10, -4 }, { 3387, 10, -3 }, { 30922, 10, -4 }, { -18164, 10, -4 }, { -25896, 10, -4 }, { -36892, 10, -4 }, { -682, 10, -3 }, { -11641, 10, -4 }, { -34992, 10, -4 }, { -43705, 10, -4 }, { -42724, 10, -4 }, { -5484, 10, -4 }, { 8164, 10, -4 }, { 548, 10, -4 }, { -38576, 10, -4 }, { -13701, 10, -4 }, { -30359, 10, -4 }, { 17333, 10, -4 }, { 13315, 10, -4 }, { 33884, 10, -4 }, { 40127, 10, -4 }, { 23324, 10, -4 }, { 2155, 10, -3 }, { 44902, 10, -4 }, { 37613, 10, -4 }, { 39387, 10, -4 }, { 3606, 10, -3 }, { 36846, 10, -4 }, { 29094, 10, -4 }, { 24997, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 10, 10, 11, 14, 16, 17, 19, 19, 20, 21, 22, 23 }, aid2 { 12, 11, 14, 16, 17, 18, 18, 20, 22, 21, 23, 25, 25 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 53, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07B30004000000000000000000000000000000000003060 00000580000000014000001E04100000000C08C5D804B2C183C00008880225525000820000250A 1008889D8864C8086032E095B1942108609600E8C9871C88008E00000040000001000000008000 000200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2- oxo-ethyl]amino]-N-propyl-benzamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2- oxoethyl]amino]-N-propylbenzamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5 -yl)-2-oxoethyl]amino]-N-propylbenzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2- oxoethyl]amino]-N-propylbenzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2- oxidanylidene-ethyl]amino]-N-propyl-benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[[2-keto-2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5 -yl)ethyl]amino]-N-propyl-benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C22H27N3O2S/c1-3-12-23-22(27)17-7-6-8-18(14-17)24 -15-21(26)25-13-11-16(2)28-20-10-5-4-9-19(20)25/h4-10,14,16,24H,3,11-13,15H2,1 -2H3,(H,23,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "UGBYRKPKMXUPES-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 42, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "397.18239829" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C22H27N3O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "397.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCNC(=O)C1=CC(=CC=C1)NCC(=O)N2CCC(SC3=CC=CC=C32)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCNC(=O)C1=CC(=CC=C1)NCC(=O)N2CCC(SC3=CC=CC=C32)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 867, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "397.18239829" } }, count { heavy-atom 28, 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 -1 } } }