PC-Compounds ::= { { id { id cid 19755580 }, 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 }, element { n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16 }, aid2 { 5, 17, 6, 17, 18, 41, 18, 42, 7, 8, 19, 9, 10, 20, 11, 21, 22, 12, 23, 24, 13, 25, 26, 14, 27, 28, 15, 29, 30, 15, 31, 32, 16, 33, 34, 16, 35, 36, 37, 38, 39, 40 }, order { single, double, single, 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, 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, 35, 36, 37, 38, 39, 40, 41, 42 }, conformers { { x { { 80146, 10, -4 }, { 62825, 10, -4 }, { 2269, 10, -3 }, { 5369, 10, -4 }, { 80146, 10, -4 }, { 62825, 10, -4 }, { 88806, 10, -4 }, { 71486, 10, -4 }, { 54165, 10, -4 }, { 71486, 10, -4 }, { 88806, 10, -4 }, { 71486, 10, -4 }, { 54165, 10, -4 }, { 71486, 10, -4 }, { 80146, 10, -4 }, { 62825, 10, -4 }, { 71486, 10, -4 }, { 1403, 10, -3 }, { 85515, 10, -4 }, { 68195, 10, -4 }, { 90927, 10, -4 }, { 94912, 10, -4 }, { 6538, 10, -3 }, { 69365, 10, -4 }, { 52044, 10, -4 }, { 48059, 10, -4 }, { 77591, 10, -4 }, { 73606, 10, -4 }, { 94912, 10, -4 }, { 90927, 10, -4 }, { 69365, 10, -4 }, { 6538, 10, -3 }, { 48059, 10, -4 }, { 52044, 10, -4 }, { 73606, 10, -4 }, { 77591, 10, -4 }, { 84131, 10, -4 }, { 7616, 10, -3 }, { 5884, 10, -3 }, { 66811, 10, -4 }, { 28059, 10, -4 }, { 0, 10, 0 } }, y { { 4475, 10, -3 }, { 3475, 10, -3 }, { 4475, 10, -3 }, { 3475, 10, -3 }, { 5475, 10, -3 }, { 2475, 10, -3 }, { 5975, 10, -3 }, { 5975, 10, -3 }, { 1975, 10, -3 }, { 1975, 10, -3 }, { 6975, 10, -3 }, { 6975, 10, -3 }, { 9749, 10, -4 }, { 9749, 10, -4 }, { 7475, 10, -3 }, { 4749, 10, -4 }, { 3975, 10, -3 }, { 3975, 10, -3 }, { 5165, 10, -3 }, { 27849, 10, -4 }, { 53923, 10, -4 }, { 60826, 10, -4 }, { 60826, 10, -4 }, { 53923, 10, -4 }, { 25576, 10, -4 }, { 18673, 10, -4 }, { 18673, 10, -4 }, { 25576, 10, -4 }, { 68673, 10, -4 }, { 75576, 10, -4 }, { 75576, 10, -4 }, { 68673, 10, -4 }, { 10826, 10, -4 }, { 3923, 10, -4 }, { 3923, 10, -4 }, { 10826, 10, -4 }, { 79499, 10, -4 }, { 79499, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 4165, 10, -3 }, { 3785, 10, -3 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 0 }, { 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 { 22, 10, 1 } }, { 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 2 }, { 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 2 }, { 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 '00000371E07380000000000000000000000000000000000000003060 00000000000000000000001C00100000000828C100040100024000002000000024000000000000 000000000000000000020080000000000000000000011000000000000000000000000000000000 000000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C13H22N2.CH2N2/c1-3-7-12(8-4-1)14-11-15-13-9-5-2- 6-10-13;2-1-3/h12-13H,1-10H2;2-3H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KTNQINJLFBLOSZ-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 "248.20009678" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C14H24N4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "248.37" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCC(CC1)N=C=NC2CCCCC2.C(=N)=N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCC(CC1)N=C=NC2CCCCC2.C(=N)=N" }, { 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 { 724, 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 "248.20009678" } }, 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 2, tautomers -1 } } }