PC-Compounds ::= { { id { id cid 10265873 }, 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 }, element { br, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 12, 14, 14, 15, 15, 16, 16 }, aid2 { 13, 7, 15, 10, 14, 16, 29, 30, 6, 9, 10, 7, 12, 8, 11, 13, 14, 17, 18, 13, 15, 19, 20, 16, 21, 22, 23, 24, 25, 26, 27, 28 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 43958, 10, -4 }, { 25836, 10, -4 }, { 62081, 10, -4 }, { 52619, 10, -4 }, { 52619, 10, -4 }, { 43958, 10, -4 }, { 35298, 10, -4 }, { 35298, 10, -4 }, { 62081, 10, -4 }, { 52619, 10, -4 }, { 25836, 10, -4 }, { 43958, 10, -4 }, { 43958, 10, -4 }, { 67917, 10, -4 }, { 2, 10, 0 }, { 52619, 10, -4 }, { 67455, 10, -4 }, { 59571, 10, -4 }, { 20462, 10, -4 }, { 28346, 10, -4 }, { 41838, 10, -4 }, { 37853, 10, -4 }, { 72526, 10, -4 }, { 72526, 10, -4 }, { 15391, 10, -4 }, { 15391, 10, -4 }, { 54739, 10, -4 }, { 58725, 10, -4 }, { 57988, 10, -4 }, { 47249, 10, -4 } }, y { { -2905, 10, -3 }, { -1003, 10, -4 }, { -17097, 10, -4 }, { 2595, 10, -3 }, { -405, 10, -3 }, { 95, 10, -3 }, { -405, 10, -3 }, { -1405, 10, -3 }, { -1003, 10, -4 }, { -1405, 10, -3 }, { -17097, 10, -4 }, { 1095, 10, -3 }, { -1905, 10, -3 }, { -905, 10, -3 }, { -905, 10, -3 }, { 1595, 10, -3 }, { 209, 10, -3 }, { 4666, 10, -4 }, { -2019, 10, -3 }, { -22766, 10, -4 }, { 16776, 10, -4 }, { 9873, 10, -4 }, { -13197, 10, -4 }, { -4903, 10, -4 }, { -4903, 10, -4 }, { -13197, 10, -4 }, { 10124, 10, -4 }, { 17027, 10, -4 }, { 2905, 10, -3 }, { 2905, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 7, 8, 10 }, aid2 { 6, 10, 7, 8, 13, 13 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { 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 { 263, 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 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371C07230000010000000000000000000000001224000003000 00000000000048010000001E0050000001AC04E198060006804004008002004000000208002020 040088800408A80C262284B01B823820A4D01108AA17F0F0FC0EC3000310801884008600062100 310800000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f]benzofuran-8-yl)et hanamine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f]benzofuran-8-yl)et hanamine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl )ethanamine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl )ethanamine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-(4-bromanyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8 -yl)ethanamine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f]benzofuran-8-yl)et hylamine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C12H14BrNO2/c13-10-9-3-6-15-11(9)7(1-4-14)8-2-5-1 6-12(8)10/h1-6,14H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "YZDFADGMVOSVIX-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 19, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "283.02079" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C12H14BrNO2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "284.15" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1COC2=C(C3=C(C(=C21)CCN)OCC3)Br" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1COC2=C(C3=C(C(=C21)CCN)OCC3)Br" }, { 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 { 445, 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 "283.02079" } }, count { heavy-atom 16, 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 1, tautomers -1 } } }