PC-Compounds ::= { { id { id cid 3034368 }, 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 }, element { zn, mn, s, s, s, s, s, s, s, s, n, n, n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 1, value 2 }, { aid 2, value 2 }, { aid 3, value -1 }, { aid 4, value -1 }, { aid 5, value -1 }, { aid 6, value -1 } } }, bonds { aid1 { 3, 4, 5, 6, 7, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18 }, aid2 { 19, 20, 21, 22, 19, 20, 21, 22, 15, 19, 31, 16, 20, 32, 17, 21, 33, 18, 22, 34, 16, 23, 24, 25, 26, 18, 27, 28, 29, 30 }, order { single, single, single, single, double, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 2866, 10, -3 }, { 106603, 10, -4 }, { 3732, 10, -3 }, { 97942, 10, -4 }, { 2, 10, 0 }, { 115263, 10, -4 }, { 45981, 10, -4 }, { 89282, 10, -4 }, { 175885, 10, -4 }, { 123923, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 158564, 10, -4 }, { 132583, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 149904, 10, -4 }, { 141244, 10, -4 }, { 45981, 10, -4 }, { 89282, 10, -4 }, { 167224, 10, -4 }, { 123923, 10, -4 }, { 67287, 10, -4 }, { 59316, 10, -4 }, { 67976, 10, -4 }, { 75947, 10, -4 }, { 153889, 10, -4 }, { 145919, 10, -4 }, { 137258, 10, -4 }, { 145229, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 158564, 10, -4 }, { 132583, 10, -4 } }, y { { 25, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { 125, 10, -2 }, { -125, 10, -2 }, { -25, 10, -2 }, { -125, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { -87, 10, -2 }, { 87, 10, -2 }, { -87, 10, -2 }, { 87, 10, -2 } } } } } }, 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 { 108, 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 8 }, { 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 4 }, { 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 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 "2021.10.14" }, value binary '00000371C07380007800004200000000000000000000000000000000 00000000000000000000001C04100000000000C10004000002C000000400000000000000000000 090000800800000040000000001000000010000000000000000000000000000000000000000000 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 "manganous;zinc;N-[2-(sulfidocarbothioylamino)ethyl]carbamo dithioate" }, { 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 "zinc;manganese(2+);N-[2-[[sulfanylidene(sulfido)methyl]ami no]ethyl]carbamodithioate" }, { 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 "zinc;manganese(2+);N-[2-(sulfidocarbothioylamino)et hyl]carbamodithioate" }, { 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 "zinc;manganese(2+);N-[2-(sulfidocarbothioylamino)ethyl]car bamodithioate" }, { 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 "zinc;manganese(2+);N-[2-(sulfanidylcarbothioylamino)ethyl] carbamodithioate" }, { 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 "manganous;zinc;N-[2-(sulfidocarbothioylamino)ethyl]carbamo dithioate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/2C4H8N2S4.Mn.Zn/c2*7-3(8)5-1-2-6-4(9)10;;/h2*1-2H 2,(H2,5,7,8)(H2,6,9,10);;/q;;2*+2/p-4" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "CHNQZRKUZPNOOH-UHFFFAOYSA-J" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "538.749951" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C8H12MnN4S8Zn" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "541.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C(CNC(=S)[S-])NC(=S)[S-].C(CNC(=S)[S-])NC(=S)[S-].[Mn+2].[ Zn+2]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C(CNC(=S)[S-])NC(=S)[S-].C(CNC(=S)[S-])NC(=S)[S-].[Mn+2].[ Zn+2]" }, { 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 { 181, 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 "538.749951" } }, count { heavy-atom 22, 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 4, tautomers -1 } } }