PC-Compounds ::= { { id { id cid 13473 }, 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 }, element { cl, s, n, 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 }, charge { { aid 1, value -1 }, { aid 3, value 1 } } }, bonds { aid1 { 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22 }, aid2 { 13, 14, 4, 11, 12, 25, 5, 23, 24, 7, 26, 27, 7, 8, 9, 28, 10, 15, 14, 16, 13, 17, 29, 30, 31, 32, 33, 34, 35, 36, 18, 19, 37, 21, 38, 20, 39, 22, 40, 20, 41, 42, 22, 43, 44 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single } }, stereo { planar { left 6, ltop 8, lbottom 9, right 7, rtop 5, rbottom 28, parity any, type planar } }, 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 }, conformers { { x { { 32202, 10, -4 }, { 39748, 10, -4 }, { 17427, 10, -4 }, { 26087, 10, -4 }, { 26087, 10, -4 }, { 34747, 10, -4 }, { 34747, 10, -4 }, { 25738, 10, -4 }, { 43757, 10, -4 }, { 23513, 10, -4 }, { 8766, 10, -4 }, { 22427, 10, -4 }, { 29747, 10, -4 }, { 45982, 10, -4 }, { 18212, 10, -4 }, { 51283, 10, -4 }, { 13608, 10, -4 }, { 55887, 10, -4 }, { 8235, 10, -4 }, { 5917, 10, -4 }, { 61259, 10, -4 }, { 63578, 10, -4 }, { 28207, 10, -4 }, { 32193, 10, -4 }, { 14327, 10, -4 }, { 23966, 10, -4 }, { 19981, 10, -4 }, { 40117, 10, -4 }, { 5666, 10, -4 }, { 3397, 10, -4 }, { 11866, 10, -4 }, { 17057, 10, -4 }, { 25526, 10, -4 }, { 27796, 10, -4 }, { 31127, 10, -4 }, { 24162, 10, -4 }, { 19662, 10, -4 }, { 49833, 10, -4 }, { 12298, 10, -4 }, { 57197, 10, -4 }, { 3707, 10, -4 }, { 0, 10, 0 }, { 65788, 10, -4 }, { 69495, 10, -4 } }, y { { 0, 10, 0 }, { 91388, 10, -4 }, { 39482, 10, -4 }, { 44482, 10, -4 }, { 54482, 10, -4 }, { 69482, 10, -4 }, { 59482, 10, -4 }, { 73821, 10, -4 }, { 73821, 10, -4 }, { 8357, 10, -3 }, { 34482, 10, -4 }, { 30822, 10, -4 }, { 91388, 10, -4 }, { 8357, 10, -3 }, { 66619, 10, -4 }, { 66619, 10, -4 }, { 86794, 10, -4 }, { 86793, 10, -4 }, { 69613, 10, -4 }, { 79768, 10, -4 }, { 69612, 10, -4 }, { 79768, 10, -4 }, { 38656, 10, -4 }, { 45559, 10, -4 }, { 44852, 10, -4 }, { 60308, 10, -4 }, { 53406, 10, -4 }, { 56382, 10, -4 }, { 39852, 10, -4 }, { 31382, 10, -4 }, { 29113, 10, -4 }, { 27722, 10, -4 }, { 25452, 10, -4 }, { 33922, 10, -4 }, { 97433, 10, -4 }, { 94079, 10, -4 }, { 60591, 10, -4 }, { 60591, 10, -4 }, { 92854, 10, -4 }, { 92854, 10, -4 }, { 65378, 10, -4 }, { 81618, 10, -4 }, { 65378, 10, -4 }, { 81618, 10, -4 } }, style { annotation { crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 8, 8, 9, 9, 10, 14, 15, 16, 17, 18, 19, 21 }, aid2 { 7, 10, 15, 14, 16, 17, 18, 19, 21, 20, 22, 20, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2007.06.29" }, 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 { 363, 10, 0 } }, { 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 2 }, { 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 1 }, { 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 3 }, { 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 '00000371E07A00004400000000000000000000000000000000003060 00000480000000014000001C04100000000C00C55804B20183C000088002204200000200002008 10088898080088082022A011108420002090002888070080C00E80000000001400000000000000 280000000000000000'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 "3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl-dimethyl-a mmonium;chloride" }, { 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 "3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl-dimethylam monium;chloride" }, { 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 "3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl-dim ethylazanium;chloride" }, { 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 "3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl-dimethylaz anium;chloride" }, { 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 "3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl-dimethyl-a zanium;chloride" }, { 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 "3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl-dimethyl-a mmonium;chloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H21NS.ClH/c1-20(2)13-7-11-17-16-9-4-3-8-15(16) 14-21-19-12-6-5-10-18(17)19;/h3-6,8-12H,7,13-14H2,1-2H3;1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XUPZAARQDNSRJB-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "331.1161486" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H22ClNS" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "331.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C[NH+](C)CCC=C1C2=CC=CC=C2CSC3=CC=CC=C31.[Cl-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C[NH+](C)CCC=C1C2=CC=CC=C2CSC3=CC=CC=C31.[Cl-]" }, { 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 { 297, 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 "331.1161486" } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 2, tautomers -1 } } }