PC-Compounds ::= { { id { id cid 54721436 }, 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 }, element { ni, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 18, 18, 18, 19, 19, 19 }, aid2 { 2, 3, 8, 22, 9, 23, 14, 16, 15, 17, 16, 17, 10, 12, 11, 13, 16, 20, 17, 21, 24, 25, 26, 27, 28, 29, 18, 30, 31, 19, 32, 33, 34, 35, 36, 37, 38, 39 }, order { complex, complex, single, single, single, single, single, single, single, single, double, double, double, 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 } }, stereo { planar { left 8, ltop 2, lbottom 12, right 10, rtop 16, rbottom 20, parity same, type planar }, planar { left 9, ltop 3, lbottom 13, right 11, rtop 17, rbottom 21, 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 }, conformers { { x { { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 97942, 10, -4 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 89282, 10, -4 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 97942, 10, -4 }, { 2866, 10, -3 }, { 89282, 10, -4 }, { 3732, 10, -3 }, { 106603, 10, -4 }, { 2, 10, 0 }, { 94651, 10, -4 }, { 31951, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 74422, 10, -4 }, { 80622, 10, -4 }, { 86822, 10, -4 }, { 39781, 10, -4 }, { 45981, 10, -4 }, { 52181, 10, -4 }, { 95822, 10, -4 }, { 91836, 10, -4 }, { 34766, 10, -4 }, { 30781, 10, -4 }, { 109703, 10, -4 }, { 111972, 10, -4 }, { 103503, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 } }, y { { -125, 10, -2 }, { -75, 10, -2 }, { -75, 10, -2 }, { 75, 10, -2 }, { 75, 10, -2 }, { 75, 10, -2 }, { 75, 10, -2 }, { -125, 10, -2 }, { -125, 10, -2 }, { -75, 10, -2 }, { -75, 10, -2 }, { -225, 10, -2 }, { -225, 10, -2 }, { 175, 10, -2 }, { 175, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { 225, 10, -2 }, { 225, 10, -2 }, { -106, 10, -2 }, { -106, 10, -2 }, { -13, 10, -2 }, { -13, 10, -2 }, { -225, 10, -2 }, { -287, 10, -2 }, { -225, 10, -2 }, { -225, 10, -2 }, { -287, 10, -2 }, { -225, 10, -2 }, { 23326, 10, -4 }, { 16423, 10, -4 }, { 16423, 10, -4 }, { 23326, 10, -4 }, { 17131, 10, -4 }, { 256, 10, -2 }, { 27869, 10, -4 }, { 27869, 10, -4 }, { 256, 10, -2 }, { 17131, 10, -4 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 29, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07038000000000800000000000000000000000000000000 00000000000000000000001A00000800000804A08002020800000600880020D208000000000020 000008000000400004000021000210000000000021000000000000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethyl (Z)-3-hydroxybut-2-enoate;nickel" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(Z)-3-hydroxy-2-butenoic acid ethyl ester;nickel" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethyl (Z)-3-hydroxybut-2-enoate;nickel" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethyl (Z)-3-hydroxybut-2-enoate;nickel" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethyl (Z)-3-oxidanylbut-2-enoate;nickel" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(Z)-3-hydroxybut-2-enoic acid ethyl ester;nickel" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/2C6H10O3.Ni/c2*1-3-9-6(8)4-5(2)7;/h2*4,7H,3H2,1-2 H3;/b2*5-4-;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "WOBGCSORVIYRIC-SJGYQHGCSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "318.061330" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C12H20NiO6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "318.98" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCOC(=O)C=C(C)O.CCOC(=O)C=C(C)O.[Ni]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCOC(=O)/C=C(\O)/C.CCOC(=O)/C=C(\O)/C.[Ni]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 931, 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 "318.061330" } }, count { heavy-atom 19, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 3, tautomers -1 } } }