PC-Compounds ::= { { id { id cid 8753 }, 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, 57, 58, 59, 60, 61 }, element { cl, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 1, value -1 }, { aid 2, value 1 } } }, bonds { aid1 { 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 23, 23 }, aid2 { 3, 5, 7, 8, 4, 24, 25, 6, 26, 27, 12, 28, 29, 9, 30, 31, 32, 33, 34, 35, 36, 37, 10, 38, 39, 11, 40, 41, 13, 42, 43, 16, 17, 14, 44, 45, 15, 46, 47, 18, 48, 49, 20, 50, 21, 51, 19, 52, 53, 23, 54, 55, 22, 56, 22, 57, 58, 59, 60, 61 }, order { 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, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, 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, 57, 58, 59, 60, 61 }, conformers { { x { { 100851, 10, -4 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 4001, 10, -3 }, { 1769, 10, -3 }, { 2769, 10, -3 }, { 4001, 10, -3 }, { 48671, 10, -4 }, { 48671, 10, -4 }, { 1403, 10, -3 }, { 57331, 10, -4 }, { 57331, 10, -4 }, { 65991, 10, -4 }, { 5369, 10, -4 }, { 2269, 10, -3 }, { 65991, 10, -4 }, { 74651, 10, -4 }, { 5369, 10, -4 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 74651, 10, -4 }, { 33471, 10, -4 }, { 37456, 10, -4 }, { 2923, 10, -3 }, { 25244, 10, -4 }, { 11909, 10, -4 }, { 7924, 10, -4 }, { 42131, 10, -4 }, { 46116, 10, -4 }, { 23059, 10, -4 }, { 1459, 10, -3 }, { 1232, 10, -3 }, { 2232, 10, -3 }, { 3079, 10, -3 }, { 33059, 10, -4 }, { 3789, 10, -3 }, { 33905, 10, -4 }, { 50791, 10, -4 }, { 54776, 10, -4 }, { 4655, 10, -3 }, { 42565, 10, -4 }, { 59451, 10, -4 }, { 63437, 10, -4 }, { 5521, 10, -3 }, { 51225, 10, -4 }, { 68112, 10, -4 }, { 72097, 10, -4 }, { 0, 10, 0 }, { 28059, 10, -4 }, { 63871, 10, -4 }, { 59885, 10, -4 }, { 76772, 10, -4 }, { 80757, 10, -4 }, { 0, 10, 0 }, { 28059, 10, -4 }, { 1403, 10, -3 }, { 80851, 10, -4 }, { 74651, 10, -4 }, { 68451, 10, -4 } }, y { { 662, 10, -2 }, { 412, 10, -2 }, { 462, 10, -2 }, { 562, 10, -2 }, { 362, 10, -2 }, { 612, 10, -2 }, { 4986, 10, -3 }, { 3254, 10, -3 }, { 712, 10, -2 }, { 762, 10, -2 }, { 862, 10, -2 }, { 262, 10, -2 }, { 912, 10, -2 }, { 1012, 10, -2 }, { 1062, 10, -2 }, { 212, 10, -2 }, { 212, 10, -2 }, { 1162, 10, -2 }, { 1212, 10, -2 }, { 112, 10, -2 }, { 112, 10, -2 }, { 62, 10, -2 }, { 1312, 10, -2 }, { 40374, 10, -4 }, { 47277, 10, -4 }, { 62026, 10, -4 }, { 55123, 10, -4 }, { 42026, 10, -4 }, { 35123, 10, -4 }, { 55374, 10, -4 }, { 62277, 10, -4 }, { 5296, 10, -3 }, { 5523, 10, -3 }, { 4676, 10, -3 }, { 2944, 10, -3 }, { 2717, 10, -3 }, { 3564, 10, -3 }, { 77026, 10, -4 }, { 70123, 10, -4 }, { 70374, 10, -4 }, { 77277, 10, -4 }, { 92026, 10, -4 }, { 85123, 10, -4 }, { 85374, 10, -4 }, { 92277, 10, -4 }, { 107026, 10, -4 }, { 100123, 10, -4 }, { 100374, 10, -4 }, { 107277, 10, -4 }, { 243, 10, -2 }, { 243, 10, -2 }, { 122026, 10, -4 }, { 115123, 10, -4 }, { 115374, 10, -4 }, { 122277, 10, -4 }, { 81, 10, -2 }, { 81, 10, -2 }, { 0, 10, 0 }, { 1312, 10, -2 }, { 1374, 10, -2 }, { 1312, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 12, 16, 17, 20, 21 }, aid2 { 16, 17, 20, 21, 22, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 24, 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 "2021.10.14" }, value ival 1 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 13 }, { 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 "2021.10.14" }, value binary '00000371F07A00000400000000000000000000000000000000003000 00000000000000010000001C00000000000C00C118043200830000008002204200008200002000 000888000804880820228091118420086080008888071080800E00000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "benzyl-dodecyl-dimethyl-ammonium;chloride" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "dodecyl-dimethyl-(phenylmethyl)ammonium;chloride" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "benzyl-dodecyl-dimethylazanium;chloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "benzyl-dodecyl-dimethylazanium;chloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "dodecyl-dimethyl-(phenylmethyl)azanium;chloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "benzyl-lauryl-dimethyl-ammonium;chloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C21H38N.ClH/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3) 20-21-17-14-13-15-18-21;/h13-15,17-18H,4-12,16,19-20H2,1-3H3;1H/q+1;/p-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "JBIROUFYLSSYDX-UHFFFAOYSA-M" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "339.2692779" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H38ClN" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "340.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.[Cl-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.[Cl-]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 0, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "339.2692779" } }, count { heavy-atom 23, 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 2, tautomers -1 } } }