PC-Compounds ::= { { id { id cid 76694099 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { rb, rb, rb, rb, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h }, charge { { aid 1, value 1 }, { aid 2, value 1 }, { aid 3, value 1 }, { aid 4, value 1 }, { aid 13, value -1 }, { aid 14, value -1 }, { aid 17, value -1 }, { aid 18, value -1 } } }, bonds { aid1 { 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 15, 15, 16, 16 }, aid2 { 7, 17, 8, 18, 8, 9, 10, 11, 13, 12, 14, 12, 19, 20, 15, 16, 17, 21, 18, 22 }, order { single, double, single, double, single, double, double, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 37817, 10, -4 }, { 81663, 10, -4 }, { 2, 10, 0 }, { 64082, 10, -4 }, { 37702, 10, -4 }, { 55141, 10, -4 }, { 46641, 10, -4 }, { 55301, 10, -4 }, { 46641, 10, -4 }, { 63961, 10, -4 }, { 55301, 10, -4 }, { 63961, 10, -4 }, { 37702, 10, -4 }, { 73062, 10, -4 }, { 28641, 10, -4 }, { 73142, 10, -4 }, { 28641, 10, -4 }, { 64121, 10, -4 }, { 55301, 10, -4 }, { 69331, 10, -4 }, { 23284, 10, -4 }, { 78523, 10, -4 } }, y { { -28019, 10, -4 }, { -2705, 10, -4 }, { 2568, 10, -4 }, { 28019, 10, -4 }, { 2673, 10, -4 }, { 12742, 10, -4 }, { -2673, 10, -4 }, { 2327, 10, -4 }, { -12673, 10, -4 }, { -2673, 10, -4 }, { -17673, 10, -4 }, { -12673, 10, -4 }, { -1802, 10, -3 }, { 2395, 10, -4 }, { -12881, 10, -4 }, { 12811, 10, -4 }, { -2465, 10, -4 }, { 18019, 10, -4 }, { -23873, 10, -4 }, { -15773, 10, -4 }, { -16002, 10, -4 }, { 1589, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 13, 14, 15, 16 }, aid2 { 7, 17, 8, 18, 8, 9, 10, 11, 13, 12, 14, 12, 15, 16, 17, 18 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 304, 10, 0 } }, { 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 0 }, { 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 0 }, { 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 '00000371807300000000000008000000000000000000000000003040 80000000000000810000001C00000000000C0881180030C082000000A002246244008200002000 0008880010549808602280909180200060800008C8071080000E40000040000200208000008000 040040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "rubidium(1+);2,4,7,9-tetrahydro-1,10-phenanthroline-2,4,7, 9-tetraide" }, { 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 "rubidium(1+);2,4,7,9-tetrahydro-1,10-phenanthroline-2,4,7, 9-tetraide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "rubidium(1+);2,4,7,9-tetrahydro-1,10-phenanthroline-2,4,7, 9-tetraide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "rubidium(1+);2,4,7,9-tetrahydro-1,10-phenanthroline-2,4,7, 9-tetraide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "rubidium(1+);2,4,7,9-tetrahydro-1,10-phenanthroline-2,4,7, 9-tetraide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "rubidium(1+);2,4,7,9-tetrahydro-1,10-phenanthroline-2,4,7, 9-tetraide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C12H4N2.4Rb/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13- 7-1;;;;/h1-2,5-6H;;;;/q-4;4*+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "JPNMHXRANHQMEF-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "517.6819979" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C12H4N2Rb4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "518.04" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC2=C(C3=C1[C-]=C[C-]=N3)N=[C-]C=[C-]2.[Rb+].[Rb+].[Rb+ ].[Rb+]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC2=C(C3=C1[C-]=C[C-]=N3)N=[C-]C=[C-]2.[Rb+].[Rb+].[Rb+ ].[Rb+]" }, { 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 { 247, 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 "515.6846071" } }, count { heavy-atom 18, 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 5, tautomers -1 } } }