PC-Compounds ::= { { id { id cid 67841933 }, 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 }, element { br, o, n, n, c, 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, h, h, h }, charge { { aid 1, value -1 }, { aid 4, value 1 } } }, bonds { aid1 { 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 13, 13, 15, 44, 16, 17, 20, 6, 7, 28, 29, 8, 30, 31, 9, 32, 33, 10, 34, 35, 11, 36, 37, 12, 38, 39, 13, 40, 41, 14, 42, 43, 22, 45, 17, 18, 19, 46, 47, 48, 21, 49, 23, 24, 21, 50, 51, 52, 53, 25, 54, 26, 55, 27, 56, 27, 57, 58 }, order { double, single, single, single, single, single, 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, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 117341, 10, -4 }, { 57331, 10, -4 }, { 48671, 10, -4 }, { 65991, 10, -4 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 1403, 10, -3 }, { 4001, 10, -3 }, { 1403, 10, -3 }, { 48671, 10, -4 }, { 5369, 10, -4 }, { 57331, 10, -4 }, { 65991, 10, -4 }, { 57331, 10, -4 }, { 65991, 10, -4 }, { 74651, 10, -4 }, { 74651, 10, -4 }, { 74651, 10, -4 }, { 5369, 10, -4 }, { 74651, 10, -4 }, { 83312, 10, -4 }, { 83312, 10, -4 }, { 91972, 10, -4 }, { 91972, 10, -4 }, { 37456, 10, -4 }, { 33471, 10, -4 }, { 16584, 10, -4 }, { 20569, 10, -4 }, { 25244, 10, -4 }, { 2923, 10, -3 }, { 28796, 10, -4 }, { 2481, 10, -3 }, { 46116, 10, -4 }, { 42131, 10, -4 }, { 7924, 10, -4 }, { 11909, 10, -4 }, { 33905, 10, -4 }, { 3789, 10, -3 }, { 20135, 10, -4 }, { 1615, 10, -3 }, { 43301, 10, -4 }, { 0, 10, 0 }, { 59885, 10, -4 }, { 63871, 10, -4 }, { 51962, 10, -4 }, { 65991, 10, -4 }, { 80021, 10, -4 }, { 80021, 10, -4 }, { 10739, 10, -4 }, { 0, 10, 0 }, { 69282, 10, -4 }, { 83312, 10, -4 }, { 83312, 10, -4 }, { 97341, 10, -4 }, { 97341, 10, -4 } }, y { { 6965, 10, -3 }, { 712, 10, -2 }, { 562, 10, -2 }, { 362, 10, -2 }, { 962, 10, -2 }, { 1012, 10, -2 }, { 862, 10, -2 }, { 1112, 10, -2 }, { 812, 10, -2 }, { 1162, 10, -2 }, { 712, 10, -2 }, { 1262, 10, -2 }, { 662, 10, -2 }, { 1312, 10, -2 }, { 512, 10, -2 }, { 262, 10, -2 }, { 412, 10, -2 }, { 562, 10, -2 }, { 212, 10, -2 }, { 412, 10, -2 }, { 512, 10, -2 }, { 1412, 10, -2 }, { 112, 10, -2 }, { 262, 10, -2 }, { 62, 10, -2 }, { 212, 10, -2 }, { 112, 10, -2 }, { 95123, 10, -4 }, { 102026, 10, -4 }, { 102277, 10, -4 }, { 95374, 10, -4 }, { 87277, 10, -4 }, { 80374, 10, -4 }, { 110123, 10, -4 }, { 117026, 10, -4 }, { 80123, 10, -4 }, { 87026, 10, -4 }, { 117277, 10, -4 }, { 110374, 10, -4 }, { 72277, 10, -4 }, { 65374, 10, -4 }, { 125123, 10, -4 }, { 132026, 10, -4 }, { 531, 10, -2 }, { 1281, 10, -2 }, { 27277, 10, -4 }, { 20374, 10, -4 }, { 381, 10, -2 }, { 624, 10, -2 }, { 381, 10, -2 }, { 543, 10, -2 }, { 1443, 10, -2 }, { 1443, 10, -2 }, { 81, 10, -2 }, { 324, 10, -2 }, { 0, 10, 0 }, { 243, 10, -2 }, { 81, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 15, 15, 18, 19, 19, 20, 23, 24, 25, 26 }, aid2 { 17, 20, 17, 18, 21, 23, 24, 21, 25, 26, 27, 27 } } } } } }, 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 { 39, 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 2 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value ival 12 }, { 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 '00000371E07B20000010000000000000000000000000000000003C40 0000000000000001C000001E00100000000C08C19A043CC093CC1000A802357754008280203112 2008D8213874980860F2C09191942008609400C8C8071888808E00000000000000000000000000 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 "N-(1-benzylpyridin-1-ium-3-yl)undec-10-enamide;bromide" }, { 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 "N-[1-(phenylmethyl)-3-pyridin-1-iumyl]-10-undecenamide;bro mide" }, { 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 "N-(1-benzylpyridin-1-ium-3-yl)undec-10-enamide;brom ide" }, { 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 "N-(1-benzylpyridin-1-ium-3-yl)undec-10-enamide;bromide" }, { 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 "N-[1-(phenylmethyl)pyridin-1-ium-3-yl]undec-10-enamide;bro mide" }, { 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 "N-(1-benzylpyridin-1-ium-3-yl)undec-10-enamide;bromide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C23H30N2O.BrH/c1-2-3-4-5-6-7-8-12-17-23(26)24-22- 16-13-18-25(20-22)19-21-14-10-9-11-15-21;/h2,9-11,13-16,18,20H,1,3-8,12,17,19H 2;1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "STJNZCBQVOWJGT-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "430.16198" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H31BrN2O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "431.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C=CCCCCCCCCC(=O)NC1=C[N+](=CC=C1)CC2=CC=CC=C2.[Br-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C=CCCCCCCCCC(=O)NC1=C[N+](=CC=C1)CC2=CC=CC=C2.[Br-]" }, { 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 { 33, 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 "430.16198" } }, count { heavy-atom 27, 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 } } }