PC-Compounds ::= { { id { id cid 6202 }, 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 }, element { cl, cl, s, o, n, n, n, n, 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 }, charge { { aid 2, value -1 }, { aid 5, value 1 } } }, bonds { aid1 { 1, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 18, 19, 20, 20, 20 }, aid2 { 38, 11, 13, 16, 34, 9, 10, 13, 17, 19, 18, 19, 17, 32, 33, 11, 15, 14, 21, 22, 12, 16, 23, 24, 25, 17, 18, 26, 27, 28, 29, 30, 31, 20, 35, 36, 37 }, order { single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, 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 }, conformers { { x { { 73997, 10, -4 }, { 76497, 10, -4 }, { 8987, 10, -4 }, { 26675, 10, -4 }, { 13987, 10, -4 }, { 31307, 10, -4 }, { 39968, 10, -4 }, { 13987, 10, -4 }, { 22077, 10, -4 }, { 13987, 10, -4 }, { 18987, 10, -4 }, { 24865, 10, -4 }, { 5897, 10, -4 }, { 22647, 10, -4 }, { 31588, 10, -4 }, { 20797, 10, -4 }, { 22647, 10, -4 }, { 31307, 10, -4 }, { 39968, 10, -4 }, { 48628, 10, -4 }, { 7881, 10, -4 }, { 11866, 10, -4 }, { 29171, 10, -4 }, { 30005, 10, -4 }, { 0, 10, 0 }, { 29672, 10, -4 }, { 37484, 10, -4 }, { 33503, 10, -4 }, { 1649, 10, -3 }, { 15657, 10, -4 }, { 31307, 10, -4 }, { 13987, 10, -4 }, { 8617, 10, -4 }, { 24153, 10, -4 }, { 45528, 10, -4 }, { 53997, 10, -4 }, { 51728, 10, -4 }, { 83997, 10, -4 } }, y { { 26284, 10, -4 }, { 51284, 10, -4 }, { 51588, 10, -4 }, { 76904, 10, -4 }, { 362, 10, -2 }, { 62, 10, -2 }, { 212, 10, -2 }, { 62, 10, -2 }, { 42078, 10, -4 }, { 262, 10, -2 }, { 51588, 10, -4 }, { 59679, 10, -4 }, { 42078, 10, -4 }, { 212, 10, -2 }, { 38988, 10, -4 }, { 68814, 10, -4 }, { 112, 10, -2 }, { 262, 10, -2 }, { 112, 10, -2 }, { 62, 10, -2 }, { 27277, 10, -4 }, { 20374, 10, -4 }, { 55219, 10, -4 }, { 63146, 10, -4 }, { 40162, 10, -4 }, { 33091, 10, -4 }, { 37072, 10, -4 }, { 44884, 10, -4 }, { 73274, 10, -4 }, { 65347, 10, -4 }, { 324, 10, -2 }, { 0, 10, 0 }, { 93, 10, -2 }, { 82568, 10, -4 }, { 831, 10, -4 }, { 31, 10, -2 }, { 11569, 10, -4 }, { 26284, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 5, 5, 6, 6, 7, 7, 9, 14, 14 }, aid2 { 11, 13, 9, 13, 17, 19, 18, 19, 11, 17, 18 } } } } } }, 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 { 269, 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 "2021.10.14" }, value ival 6 }, { 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 3 }, { 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 4 }, { 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 '00000371E073A0004600000000000000000000000001600000002C00 0000000000000001E000001E04100800000C08E1DF06AFB1974C1208A4031667640080F0A97108 B801583438441880388260C9400444082C4003C84822A000000000000000000000000000000000 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 "2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-th iazol-3-ium-5-yl]ethanol;chloride;hydrochloride" }, { 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 "2-[3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-t hiazol-3-iumyl]ethanol;chloride;hydrochloride" }, { 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 "2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3 -thiazol-3-ium-5-yl]ethanol;chloride;hydrochloride" }, { 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 "2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3 -thiazol-3-ium-5-yl]ethanol;chloride;hydrochloride" }, { 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 "2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-1 ,3-thiazol-3-ium-5-yl]ethanol;chloride;hydrochloride" }, { 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 "thiamin;chloride;hydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C12H17N4OS.2ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-1 4-9(2)15-12(10)13;;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);2*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 "DPJRMOMPQZCRJU-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 "336.0578378" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C12H18Cl2N4OS" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "337.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO.Cl.[Cl-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO.Cl.[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 { 104, 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 "336.0578378" } }, count { heavy-atom 20, 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 3, tautomers -1 } } }