PC-Compounds ::= { { id { id cid 21851764 }, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, element { n, n, n, n, n, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 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, 15, 16, 16, 17, 17, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 25, 25, 25, 26, 26, 26 }, aid2 { 6, 18, 7, 18, 19, 22, 23, 21, 24, 24, 25, 8, 9, 27, 10, 11, 28, 12, 29, 30, 13, 31, 32, 14, 33, 34, 15, 35, 36, 16, 37, 38, 16, 39, 40, 17, 41, 42, 17, 43, 44, 45, 46, 47, 48, 20, 49, 50, 21, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 26, 61, 62, 63, 64, 65 }, order { single, double, single, double, single, single, single, single, double, 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, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, conformers { { x { { 3568, 10, -3 }, { 53001, 10, -4 }, { 1403, 10, -3 }, { 48671, 10, -4 }, { 65991, 10, -4 }, { 3568, 10, -3 }, { 53001, 10, -4 }, { 2702, 10, -3 }, { 4434, 10, -3 }, { 61661, 10, -4 }, { 4434, 10, -3 }, { 2702, 10, -3 }, { 4434, 10, -3 }, { 61661, 10, -4 }, { 4434, 10, -3 }, { 3568, 10, -3 }, { 53001, 10, -4 }, { 4434, 10, -3 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 4001, 10, -3 }, { 5369, 10, -4 }, { 1403, 10, -3 }, { 57331, 10, -4 }, { 74651, 10, -4 }, { 83312, 10, -4 }, { 4105, 10, -3 }, { 47631, 10, -4 }, { 249, 10, -2 }, { 20914, 10, -4 }, { 50446, 10, -4 }, { 46461, 10, -4 }, { 63782, 10, -4 }, { 67767, 10, -4 }, { 38235, 10, -4 }, { 4222, 10, -3 }, { 20914, 10, -4 }, { 249, 10, -2 }, { 46461, 10, -4 }, { 50446, 10, -4 }, { 67767, 10, -4 }, { 63782, 10, -4 }, { 4222, 10, -3 }, { 38235, 10, -4 }, { 31695, 10, -4 }, { 39666, 10, -4 }, { 56986, 10, -4 }, { 49016, 10, -4 }, { 26675, 10, -4 }, { 18705, 10, -4 }, { 27365, 10, -4 }, { 35335, 10, -4 }, { 43996, 10, -4 }, { 36025, 10, -4 }, { 8469, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 }, { 783, 10, -3 }, { 1403, 10, -3 }, { 2023, 10, -3 }, { 70666, 10, -4 }, { 78637, 10, -4 }, { 86412, 10, -4 }, { 88681, 10, -4 }, { 80212, 10, -4 } }, y { { 86319, 10, -4 }, { 96319, 10, -4 }, { 162, 10, -2 }, { 162, 10, -2 }, { 262, 10, -2 }, { 76319, 10, -4 }, { 106319, 10, -4 }, { 71319, 10, -4 }, { 71319, 10, -4 }, { 111319, 10, -4 }, { 111319, 10, -4 }, { 61319, 10, -4 }, { 61319, 10, -4 }, { 121319, 10, -4 }, { 121319, 10, -4 }, { 56319, 10, -4 }, { 126319, 10, -4 }, { 91319, 10, -4 }, { 212, 10, -2 }, { 162, 10, -2 }, { 212, 10, -2 }, { 212, 10, -2 }, { 62, 10, -2 }, { 212, 10, -2 }, { 212, 10, -2 }, { 262, 10, -2 }, { 79419, 10, -4 }, { 103219, 10, -4 }, { 77145, 10, -4 }, { 70242, 10, -4 }, { 70242, 10, -4 }, { 77145, 10, -4 }, { 105493, 10, -4 }, { 112395, 10, -4 }, { 112395, 10, -4 }, { 105493, 10, -4 }, { 62396, 10, -4 }, { 55493, 10, -4 }, { 55493, 10, -4 }, { 62396, 10, -4 }, { 120242, 10, -4 }, { 127145, 10, -4 }, { 127145, 10, -4 }, { 120242, 10, -4 }, { 51569, 10, -4 }, { 51569, 10, -4 }, { 131068, 10, -4 }, { 131068, 10, -4 }, { 2595, 10, -3 }, { 2595, 10, -3 }, { 1145, 10, -3 }, { 1145, 10, -3 }, { 2595, 10, -3 }, { 2595, 10, -3 }, { 26569, 10, -4 }, { 243, 10, -2 }, { 15831, 10, -4 }, { 62, 10, -2 }, { 0, 10, 0 }, { 62, 10, -2 }, { 1645, 10, -3 }, { 1645, 10, -3 }, { 20831, 10, -4 }, { 293, 10, -2 }, { 31569, 10, -4 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 0 }, { 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 { 336, 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 5 }, { 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 0 }, { 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 7 }, { 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 '00000371F07B80000000000000000000000000000000000000003060 00000000000000000000001C00000000000828C100040300030000002000000024000000000000 0000000008000000000200C0000400000000000000011000000000000000000000000000000000 000000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C13H22N2.C8H17N3/c1-3-7-12(8-4-1)14-11-15-13-9-5- 2-6-10-13;1-4-9-8-10-6-5-7-11(2)3/h12-13H,1-10H2;4-7H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "KRZGEYXYEDNWTI-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "361.32054627" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H39N5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "361.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN=C=NCCCN(C)C.C1CCC(CC1)N=C=NC2CCCCC2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN=C=NCCCN(C)C.C1CCC(CC1)N=C=NC2CCCCC2" }, { 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 { 527, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "361.32054627" } }, count { heavy-atom 26, 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 } } }