PC-Compounds ::= { { id { id cid 9839057 }, 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 }, element { br, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 13, 13, 13, 14, 14, 15, 15, 16, 17 }, aid2 { 12, 9, 17, 11, 16, 7, 26, 27, 6, 8, 9, 7, 18, 19, 13, 20, 11, 14, 10, 12, 15, 12, 21, 22, 23, 16, 24, 17, 25, 28, 29 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 6, bottom 13, below 20, 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 }, conformers { { x { { 43958, 10, -4 }, { 25836, 10, -4 }, { 62081, 10, -4 }, { 52619, 10, -4 }, { 43958, 10, -4 }, { 43958, 10, -4 }, { 52619, 10, -4 }, { 52619, 10, -4 }, { 35298, 10, -4 }, { 35298, 10, -4 }, { 52619, 10, -4 }, { 43958, 10, -4 }, { 61279, 10, -4 }, { 62081, 10, -4 }, { 25836, 10, -4 }, { 67917, 10, -4 }, { 2, 10, 0 }, { 41838, 10, -4 }, { 37853, 10, -4 }, { 47249, 10, -4 }, { 58179, 10, -4 }, { 66648, 10, -4 }, { 64379, 10, -4 }, { 64007, 10, -4 }, { 2391, 10, -3 }, { 57988, 10, -4 }, { 47249, 10, -4 }, { 74117, 10, -4 }, { 138, 10, -2 } }, y { { -2905, 10, -3 }, { -1003, 10, -4 }, { -17097, 10, -4 }, { 2595, 10, -3 }, { 95, 10, -3 }, { 1095, 10, -3 }, { 1595, 10, -3 }, { -405, 10, -3 }, { -405, 10, -3 }, { -1405, 10, -3 }, { -1405, 10, -3 }, { -1905, 10, -3 }, { 1095, 10, -3 }, { -1003, 10, -4 }, { -17097, 10, -4 }, { -905, 10, -3 }, { -905, 10, -3 }, { 16776, 10, -4 }, { 9873, 10, -4 }, { 1905, 10, -3 }, { 5581, 10, -4 }, { 785, 10, -3 }, { 16319, 10, -4 }, { 4891, 10, -4 }, { -2299, 10, -3 }, { 2905, 10, -3 }, { 2905, 10, -3 }, { -905, 10, -3 }, { -905, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 3, 3, 5, 5, 7, 8, 8, 9, 10, 10, 11, 14, 15 }, aid2 { 9, 17, 11, 16, 8, 9, 4, 11, 14, 10, 12, 15, 12, 16, 17 } } } } } }, 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 { 289, 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 0000000000004801FE00001E0050000001AC2CE198063206C04004408802A85280000208002420 040888810608E82C263284B41B823920A4D01108AB97FFFFFDFEC3000310801884008600062100 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 "1-(4-bromofuro[2,3-f]benzofuran-8-yl)propan-2-amine" }, { 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 "1-(4-bromo-8-furo[2,3-f]benzofuranyl)-2-propanamine" }, { 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 "1-(4-bromofuro[2,3-f][1]benzofuran-8-yl)propan-2-amine" }, { 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 "1-(4-bromofuro[2,3-f][1]benzofuran-8-yl)propan-2-amine" }, { 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 "1-(4-bromanylfuro[2,3-f][1]benzofuran-8-yl)propan-2-amine" }, { 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-bromofuro[2,3-f]benzofuran-8-yl)-1-methyl-ethyl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C13H12BrNO2/c1-7(15)6-10-8-2-4-17-13(8)11(14)9-3- 5-16-12(9)10/h2-5,7H,6,15H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "GIKPTWKWYXCBEC-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 { 32, 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 "293.00514" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C13H12BrNO2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "294.14" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(CC1=C2C=COC2=C(C3=C1OC=C3)Br)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(CC1=C2C=COC2=C(C3=C1OC=C3)Br)N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 523, 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 "293.00514" } }, count { heavy-atom 17, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }