PC-Compounds ::= { { id { id cid 12006270 }, 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 }, element { br, s, 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, 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 }, charge { { aid 1, value -1 }, { aid 4, value 1 } } }, bonds { aid1 { 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 14, 15, 15, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 14, 21, 10, 52, 6, 8, 9, 14, 19, 20, 7, 10, 32, 15, 33, 34, 12, 17, 13, 18, 35, 36, 12, 13, 16, 37, 38, 16, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 21, 23, 22, 49, 50, 24, 27, 28, 25, 51, 26, 53, 26, 54, 55, 29, 56, 30, 57, 31, 58, 31, 59, 60 }, order { single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, 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, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 7, bottom 10, below 32, parity any, type tetrahedral }, planar { left 14, ltop 2, lbottom 5, right 16, rtop 11, rbottom 42, parity same, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { 109174, 10, -4 }, { 32152, 10, -4 }, { 82988, 10, -4 }, { 62988, 10, -4 }, { 32152, 10, -4 }, { 67988, 10, -4 }, { 62988, 10, -4 }, { 52988, 10, -4 }, { 67988, 10, -4 }, { 77988, 10, -4 }, { 52988, 10, -4 }, { 47988, 10, -4 }, { 62988, 10, -4 }, { 37988, 10, -4 }, { 67988, 10, -4 }, { 47988, 10, -4 }, { 47988, 10, -4 }, { 77988, 10, -4 }, { 2269, 10, -3 }, { 35259, 10, -4 }, { 2269, 10, -3 }, { 2858, 10, -3 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 5369, 10, -4 }, { 31687, 10, -4 }, { 18795, 10, -4 }, { 25008, 10, -4 }, { 12117, 10, -4 }, { 15223, 10, -4 }, { 71088, 10, -4 }, { 58239, 10, -4 }, { 58239, 10, -4 }, { 83814, 10, -4 }, { 76912, 10, -4 }, { 41788, 10, -4 }, { 66088, 10, -4 }, { 62619, 10, -4 }, { 71088, 10, -4 }, { 73358, 10, -4 }, { 51088, 10, -4 }, { 42619, 10, -4 }, { 44888, 10, -4 }, { 53358, 10, -4 }, { 77988, 10, -4 }, { 84188, 10, -4 }, { 77988, 10, -4 }, { 40728, 10, -4 }, { 39084, 10, -4 }, { 1403, 10, -3 }, { 89188, 10, -4 }, { 1403, 10, -3 }, { 0, 10, 0 }, { 0, 10, 0 }, { 37754, 10, -4 }, { 16869, 10, -4 }, { 26934, 10, -4 }, { 605, 10, -3 }, { 11083, 10, -4 } }, y { { 50086, 10, -4 }, { 49284, 10, -4 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 65378, 10, -4 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 4001, 10, -3 }, { 2269, 10, -3 }, { 48671, 10, -4 }, { 4001, 10, -3 }, { 48671, 10, -4 }, { 57331, 10, -4 }, { 5369, 10, -4 }, { 57331, 10, -4 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 62331, 10, -4 }, { 74883, 10, -4 }, { 52331, 10, -4 }, { 82326, 10, -4 }, { 67331, 10, -4 }, { 47331, 10, -4 }, { 62331, 10, -4 }, { 52331, 10, -4 }, { 91832, 10, -4 }, { 80264, 10, -4 }, { 99275, 10, -4 }, { 87707, 10, -4 }, { 97212, 10, -4 }, { 28059, 10, -4 }, { 18015, 10, -4 }, { 10044, 10, -4 }, { 2481, 10, -3 }, { 28796, 10, -4 }, { 4001, 10, -3 }, { 5404, 10, -3 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 627, 10, -2 }, { 2579, 10, -3 }, { 1732, 10, -3 }, { 1959, 10, -3 }, { 3381, 10, -3 }, { 4001, 10, -3 }, { 4621, 10, -3 }, { 71963, 10, -4 }, { 79762, 10, -4 }, { 73531, 10, -4 }, { 1403, 10, -3 }, { 41131, 10, -4 }, { 65431, 10, -4 }, { 49231, 10, -4 }, { 9311, 10, -3 }, { 74371, 10, -4 }, { 105168, 10, -4 }, { 86429, 10, -4 }, { 101827, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 6, 8, 9, 11, 11, 19, 19, 21, 22, 22, 23, 24, 25, 27, 28, 29, 30 }, aid2 { 8, 9, 7, 12, 13, 12, 13, 21, 23, 24, 27, 28, 25, 26, 26, 29, 30, 31, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 563, 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 4 }, { 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 6 }, { 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 '00000371E07B20004010000000000000000000000001600000003C60 8000000000005801D000001E04000800000C28E1DE0632C1930C1208A00324624400828020610A 3008D83C3864980A3062E09191846008648000D8C8071080000E00000000000001000000000000 000200000000000000'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 "2-[4-[(Z)-(3-benzyl-1,3-benzothiazol-2-ylidene)methyl]-2,6 -dimethyl-pyridin-1-ium-1-yl]butan-1-ol;bromide" }, { 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 "2-[2,6-dimethyl-4-[(Z)-[3-(phenylmethyl)-1,3-benzothiazol- 2-ylidene]methyl]-1-pyridin-1-iumyl]-1-butanol;bromide" }, { 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 "2-[4-[(Z)-(3-benzyl-1,3-benzothiazol-2-ylidene)meth yl]-2,6-dimethylpyridin-1-ium-1-yl]butan-1-ol;bromide" }, { 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 "2-[4-[(Z)-(3-benzyl-1,3-benzothiazol-2-ylidene)methyl]-2,6 -dimethylpyridin-1-ium-1-yl]butan-1-ol;bromide" }, { 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 "2-[2,6-dimethyl-4-[(Z)-[3-(phenylmethyl)-1,3-benzothiazol- 2-ylidene]methyl]pyridin-1-ium-1-yl]butan-1-ol;bromide" }, { 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 "2-[4-[(Z)-(3-benzyl-1,3-benzothiazol-2-ylidene)methyl]-2,6 -dimethyl-pyridin-1-ium-1-yl]butan-1-ol;bromide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C26H29N2OS.BrH/c1-4-23(18-29)28-19(2)14-22(15-20( 28)3)16-26-27(17-21-10-6-5-7-11-21)24-12-8-9-13-25(24)30-26;/h5-16,23,29H,4,17 -18H2,1-3H3;1H/q+1;/p-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CXKXKMJRASFHPW-UHFFFAOYSA-M" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "496.11840" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H29BrN2OS" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "497.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(CO)[N+]1=C(C=C(C=C1C)C=C2N(C3=CC=CC=C3S2)CC4=CC=CC=C4) C.[Br-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(CO)[N+]1=C(C=C(C=C1C)/C=C\2/N(C3=CC=CC=C3S2)CC4=CC=CC= C4)C.[Br-]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 526, 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 "496.11840" } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }