PC-Compounds ::= { { id { id cid 24078709 }, 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 }, element { o, o, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25, 25, 27, 27, 27 }, aid2 { 24, 54, 26, 27, 9, 15, 38, 10, 40, 41, 7, 16, 18, 8, 16, 8, 10, 11, 28, 12, 29, 13, 30, 31, 14, 32, 33, 14, 34, 35, 36, 37, 16, 17, 39, 22, 23, 19, 20, 21, 42, 43, 44, 45, 46, 47, 48, 49, 50, 24, 51, 25, 52, 26, 26, 53, 55, 56, 57 }, order { single, single, single, single, single, single, single, single, single, single, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 3, top 10, bottom 11, below 28, parity any, type tetrahedral }, tetrahedral { center 10, above 4, top 9, bottom 12, below 29, parity any, type tetrahedral }, tetrahedral { center 15, above 3, top 16, bottom 17, below 39, parity any, type tetrahedral } }, 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 }, conformers { { x { { 3403, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 69146, 10, -4 }, { 61056, 10, -4 }, { 75837, 10, -4 }, { 70837, 10, -4 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 75837, 10, -4 }, { 83269, 10, -4 }, { 82528, 10, -4 }, { 68406, 10, -4 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 48059, 10, -4 }, { 3403, 10, -3 }, { 53471, 10, -4 }, { 57456, 10, -4 }, { 31909, 10, -4 }, { 27924, 10, -4 }, { 57456, 10, -4 }, { 53471, 10, -4 }, { 46675, 10, -4 }, { 38705, 10, -4 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 2, 10, 0 }, { 25369, 10, -4 }, { 87417, 10, -4 }, { 87876, 10, -4 }, { 7912, 10, -3 }, { 77921, 10, -4 }, { 86677, 10, -4 }, { 87136, 10, -4 }, { 64257, 10, -4 }, { 63799, 10, -4 }, { 72555, 10, -4 }, { 3732, 10, -3 }, { 6538, 10, -3 }, { 6538, 10, -3 }, { 2866, 10, -3 }, { 5691, 10, -3 }, { 6538, 10, -3 }, { 6311, 10, -3 } }, y { { -25, 10, -1 }, { -35, 10, -1 }, { 1, 10, 0 }, { 2, 10, 0 }, { 5933, 10, -4 }, { 19945, 10, -4 }, { 13364, 10, -4 }, { 22024, 10, -4 }, { 2, 10, 0 }, { 25, 10, -1 }, { 25, 10, -1 }, { 35, 10, -1 }, { 35, 10, -1 }, { 4, 10, 0 }, { 5, 10, -1 }, { 1, 10, 0 }, { -5, 10, -1 }, { -1499, 10, -4 }, { 5192, 10, -4 }, { -893, 10, -3 }, { -819, 10, -3 }, { -1, 10, 0 }, { -1, 10, 0 }, { -2, 10, 0 }, { -2, 10, 0 }, { -25, 10, -1 }, { -4, 10, 0 }, { 169, 10, -2 }, { 188, 10, -2 }, { 19174, 10, -4 }, { 26077, 10, -4 }, { 40826, 10, -4 }, { 33923, 10, -4 }, { 33923, 10, -4 }, { 40826, 10, -4 }, { 4475, 10, -3 }, { 4475, 10, -3 }, { 69, 10, -2 }, { 112, 10, -2 }, { 231, 10, -2 }, { 138, 10, -2 }, { 585, 10, -4 }, { 9341, 10, -4 }, { 98, 10, -2 }, { -13079, 10, -4 }, { -13538, 10, -4 }, { -4782, 10, -4 }, { -3583, 10, -4 }, { -12339, 10, -4 }, { -12798, 10, -4 }, { -69, 10, -2 }, { -69, 10, -2 }, { -231, 10, -2 }, { -219, 10, -2 }, { -45369, 10, -4 }, { -431, 10, -2 }, { -34631, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 7, 9, 10, 15, 17, 17, 22, 23, 24, 25 }, aid2 { 7, 16, 8, 16, 8, 3, 4, 3, 22, 23, 24, 25, 26, 26 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 474, 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 "2021.05.07" }, value ival 7 }, { 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 3 }, { 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 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 "2021.05.07" }, value binary '00000371E07BB0000000000000000000000000000001600000003060 0000000000000001C000001E00180800000CACC19B06331686C80600A202226224008208032020 801D88803E8C888D662286B91B94702B64D0138BB807B0D0B30E20000100000040004000020000 008040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5-[[(2-aminocyclohexyl)amino]-(1-tert-butyltetrazol-5-yl)m ethyl]-2-methoxy-phenol" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5-[[(2-aminocyclohexyl)amino]-(1-tert-butyl-5-tetrazolyl)m ethyl]-2-methoxyphenol" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5-[[(2-aminocyclohexyl)amino]-(1-tert-butyltetrazol -5-yl)methyl]-2-methoxyphenol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5-[[(2-aminocyclohexyl)amino]-(1-tert-butyltetrazol-5-yl)m ethyl]-2-methoxyphenol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5-[[(2-azanylcyclohexyl)amino]-(1-tert-butyl-1,2,3,4-tetra zol-5-yl)methyl]-2-methoxy-phenol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5-[[(2-aminocyclohexyl)amino]-(1-tert-butyltetrazol-5-yl)m ethyl]-2-methoxy-phenol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H30N6O2/c1-19(2,3)25-18(22-23-24-25)17(21-14-8 -6-5-7-13(14)20)12-9-10-16(27-4)15(26)11-12/h9-11,13-14,17,21,26H,5-8,20H2,1-4 H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GASCLOMXIMMNLP-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 16, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "374.24302422" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H30N6O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "374.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)(C)N1C(=NN=N1)C(C2=CC(=C(C=C2)OC)O)NC3CCCCC3N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)(C)N1C(=NN=N1)C(C2=CC(=C(C=C2)OC)O)NC3CCCCC3N" }, { 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 { 111, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "374.24302422" } }, count { heavy-atom 27, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }