PC-Compounds ::= { { id { id cid 4668744 }, 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, 56 }, 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, h }, charge { { aid 4, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 21, 21, 21, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 18, 23, 14, 22, 7, 8, 9, 29, 11, 14, 46, 16, 22, 24, 10, 30, 31, 12, 32, 33, 13, 34, 35, 11, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 15, 17, 19, 17, 18, 47, 20, 20, 48, 49, 22, 23, 25, 26, 50, 51, 52, 27, 53, 28, 54, 28, 55, 56 }, 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, single, single, double, single, single, double, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, double, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 116434, 10, -4 }, { 75872, 10, -4 }, { 125773, 10, -4 }, { 36901, 10, -4 }, { 70703, 10, -4 }, { 111434, 10, -4 }, { 44258, 10, -4 }, { 29544, 10, -4 }, { 30128, 10, -4 }, { 53802, 10, -4 }, { 61159, 10, -4 }, { 2, 10, 0 }, { 33112, 10, -4 }, { 7806, 10, -3 }, { 87604, 10, -4 }, { 105199, 10, -4 }, { 95294, 10, -4 }, { 107424, 10, -4 }, { 89922, 10, -4 }, { 99899, 10, -4 }, { 127669, 10, -4 }, { 121434, 10, -4 }, { 125444, 10, -4 }, { 107095, 10, -4 }, { 137574, 10, -4 }, { 132969, 10, -4 }, { 145264, 10, -4 }, { 142946, 10, -4 }, { 411, 10, -2 }, { 47108, 10, -4 }, { 3933, 10, -3 }, { 26694, 10, -4 }, { 34472, 10, -4 }, { 24621, 10, -4 }, { 26365, 10, -4 }, { 50952, 10, -4 }, { 5873, 10, -3 }, { 64008, 10, -4 }, { 56231, 10, -4 }, { 2185, 10, -3 }, { 14083, 10, -4 }, { 1815, 10, -3 }, { 3903, 10, -3 }, { 34962, 10, -4 }, { 27195, 10, -4 }, { 72059, 10, -4 }, { 93985, 10, -4 }, { 85393, 10, -4 }, { 101348, 10, -4 }, { 112681, 10, -4 }, { 104405, 10, -4 }, { 101509, 10, -4 }, { 138884, 10, -4 }, { 13152, 10, -3 }, { 151182, 10, -4 }, { 147475, 10, -4 } }, y { { -11531, 10, -4 }, { 11497, 10, -4 }, { 19385, 10, -4 }, { -12612, 10, -4 }, { -5034, 10, -4 }, { 10376, 10, -4 }, { -5839, 10, -4 }, { -19385, 10, -4 }, { -5255, 10, -4 }, { -8823, 10, -4 }, { -205, 10, -3 }, { -16401, 10, -4 }, { 4289, 10, -4 }, { 1739, 10, -4 }, { -1245, 10, -4 }, { 2557, 10, -4 }, { 5781, 10, -4 }, { -7192, 10, -4 }, { -114, 10, -2 }, { -14394, 10, -4 }, { 2557, 10, -4 }, { 10375, 10, -4 }, { -7192, 10, -4 }, { 19385, 10, -4 }, { 578, 10, -3 }, { -14394, 10, -4 }, { -1246, 10, -4 }, { -11401, 10, -4 }, { -17173, 10, -4 }, { -332, 10, -4 }, { -2076, 10, -4 }, { -24892, 10, -4 }, { -23148, 10, -4 }, { -2405, 10, -4 }, { -10183, 10, -4 }, { -14329, 10, -4 }, { -12586, 10, -4 }, { 3457, 10, -4 }, { 1713, 10, -4 }, { -10483, 10, -4 }, { -1455, 10, -3 }, { -22318, 10, -4 }, { 2439, 10, -4 }, { 10207, 10, -4 }, { 6139, 10, -4 }, { -11084, 10, -4 }, { 11841, 10, -4 }, { -15635, 10, -4 }, { -20422, 10, -4 }, { 22075, 10, -4 }, { 24971, 10, -4 }, { 16695, 10, -4 }, { 1184, 10, -3 }, { -20422, 10, -4 }, { 605, 10, -4 }, { -15635, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 15, 15, 16, 16, 18, 19, 21, 21, 23, 25, 26, 27 }, aid2 { 17, 19, 17, 18, 20, 20, 23, 25, 26, 27, 28, 28 } } } } } }, charge 1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 54, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371E07B30004000000000000000000000000000000000003060 00000580000000014000001E04100000000C08C1D80432C183C00008880225525000820000250A 1008889D0864C8082032E0D591842108609600E8C9871C88008E10000040000401002000008000 080200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "diethyl-[3-[(5-methyl-6-oxo-benzo[b][1,4]benzothiazepine-3 -carbonyl)amino]propyl]ammonium" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "diethyl-[3-[[(5-methyl-6-oxo-3-benzo[b][1,4]benzothiazepin yl)-oxomethyl]amino]propyl]ammonium" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "diethyl-[3-[(5-methyl-6-oxobenzo[b][1,4]benzothiazepine-3- carbonyl)amino]propyl]azanium" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "diethyl-[3-[(5-methyl-6-oxobenzo[b][1,4]benzothiazepine-3- carbonyl)amino]propyl]azanium" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "diethyl-[3-[(5-methyl-6-oxidanylidene-benzo[b][1,4]benzoth iazepin-3-yl)carbonylamino]propyl]azanium" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "diethyl-[3-[(6-keto-5-methyl-benzo[b][1,4]benzothiazepine- 3-carbonyl)amino]propyl]ammonium" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H27N3O2S/c1-4-25(5-2)14-8-13-23-21(26)16-11-12 -20-18(15-16)24(3)22(27)17-9-6-7-10-19(17)28-20/h6-7,9-12,15H,4-5,8,13-14H2,1- 3H3,(H,23,26)/p+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "UFHJAWUBQXUWIY-UHFFFAOYSA-O" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 35, 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 "398.19022332" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H28N3O2S+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "398.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC[NH+](CC)CCCNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3C(=O)N2C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC[NH+](CC)CCCNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3C(=O)N2C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 792, 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 "398.19022332" } }, count { heavy-atom 28, 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 -1 } } }