PC-Compounds ::= { { id { id cid 641600 }, 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 }, element { se, o, n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11 }, aid2 { 4, 12, 9, 24, 4, 11, 6, 7, 13, 14, 8, 15, 16, 9, 17, 18, 10, 19, 20, 11, 21, 12, 22, 23, 12 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double } }, stereo { tetrahedral { center 9, above 2, top 11, bottom 7, below 21, parity counterclockwise, 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 }, conformers { { x { { 2, 10, 0 }, { 51985, 10, -4 }, { 3487, 10, -3 }, { 25201, 10, -4 }, { 44914, 10, -4 }, { 35675, 10, -4 }, { 48741, 10, -4 }, { 26436, 10, -4 }, { 44914, 10, -4 }, { 2261, 10, -3 }, { 35675, 10, -4 }, { 26436, 10, -4 }, { 51061, 10, -4 }, { 45723, 10, -4 }, { 3945, 10, -3 }, { 31901, 10, -4 }, { 5366, 10, -3 }, { 5366, 10, -3 }, { 25627, 10, -4 }, { 20289, 10, -4 }, { 50995, 10, -4 }, { 17691, 10, -4 }, { 17691, 10, -4 }, { 57974, 10, -4 } }, y { { -10704, 10, -4 }, { -102, 10, -2 }, { -16864, 10, -4 }, { -19176, 10, -4 }, { 15349, 10, -4 }, { 19176, 10, -4 }, { 611, 10, -3 }, { 15349, 10, -4 }, { -3129, 10, -4 }, { 611, 10, -3 }, { -6955, 10, -4 }, { -3129, 10, -4 }, { 16158, 10, -4 }, { 21496, 10, -4 }, { 24095, 10, -4 }, { 24095, 10, -4 }, { 2336, 10, -4 }, { 9884, 10, -4 }, { 21496, 10, -4 }, { 16158, 10, -4 }, { -1919, 10, -4 }, { 9884, 10, -4 }, { 2336, 10, -4 }, { -8595, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic }, aid1 { 1, 1, 3, 3, 9, 11 }, aid2 { 4, 12, 4, 11, 2, 12 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 156, 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 3 }, { 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 1 }, { 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 0 }, { 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 '00000371C07320000000000020000000000000000001600000000000 00000000180000018000001E0088080000081CA19602008010000200A201046040040004002000 0010180030480802360200900080500024800008580390C0A00000000000000000000000000000 000000000000000000'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 "(4R)-4,5,6,7,8,9-hexahydrocycloocta[d]selenadiazol-4-ol" }, { 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 "(4R)-4,5,6,7,8,9-hexahydrocycloocta[d]selenadiazol-4-ol" }, { 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 "(4R)-4,5,6,7,8,9-hexahydrocycloocta[d]selenadiazol- 4-ol" }, { 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 "(4R)-4,5,6,7,8,9-hexahydrocycloocta[d]selenadiazol-4-ol" }, { 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 "(4R)-4,5,6,7,8,9-hexahydrocycloocta[d][1,2,3]selenadiazol- 4-ol" }, { 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 "(4R)-4,5,6,7,8,9-hexahydrocycloocta[d]selenadiazol-4-ol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C8H12N2OSe/c11-6-4-2-1-3-5-7-8(6)9-10-12-7/h6,11H ,1-5H2/t6-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BLMTZBROUHLTAE-ZCFIWIBFSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "232.01148" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C8H12N2OSe" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "231.16" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCC(C2=C(CC1)[Se]N=N2)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC[C@H](C2=C(CC1)[Se]N=N2)O" }, { 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 { 46, 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 "232.01148" } }, count { heavy-atom 12, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }