PC-Compounds ::= { { id { id cid 24880821 }, 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 }, element { i, o, o, n, n, 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 }, isotope { { aid 1, value 123 } } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20, 21, 21 }, aid2 { 19, 10, 13, 21, 36, 8, 9, 15, 6, 8, 7, 9, 11, 12, 16, 22, 17, 18, 17, 23, 18, 24, 14, 25, 26, 21, 27, 28, 19, 29, 20, 30, 31, 32, 20, 33, 34, 35 }, order { single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 2, 10, 0 }, { 101279, 10, -4 }, { 131279, 10, -4 }, { 45981, 10, -4 }, { 55443, 10, -4 }, { 61279, 10, -4 }, { 71279, 10, -4 }, { 45981, 10, -4 }, { 55443, 10, -4 }, { 91279, 10, -4 }, { 76279, 10, -4 }, { 76279, 10, -4 }, { 106279, 10, -4 }, { 116279, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 86279, 10, -4 }, { 86279, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 121279, 10, -4 }, { 57369, 10, -4 }, { 73179, 10, -4 }, { 73179, 10, -4 }, { 100453, 10, -4 }, { 107356, 10, -4 }, { 122105, 10, -4 }, { 115202, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 89379, 10, -4 }, { 89379, 10, -4 }, { 23291, 10, -4 }, { 115453, 10, -4 }, { 122356, 10, -4 }, { 134379, 10, -4 } }, y { { 16345, 10, -4 }, { 6345, 10, -4 }, { -10976, 10, -4 }, { 11345, 10, -4 }, { -1702, 10, -4 }, { 6345, 10, -4 }, { 6345, 10, -4 }, { 1345, 10, -4 }, { 14392, 10, -4 }, { 6345, 10, -4 }, { -2315, 10, -4 }, { 15005, 10, -4 }, { -2315, 10, -4 }, { -2315, 10, -4 }, { 16345, 10, -4 }, { -3655, 10, -4 }, { -2315, 10, -4 }, { 15005, 10, -4 }, { 11345, 10, -4 }, { 1345, 10, -4 }, { -10976, 10, -4 }, { 20286, 10, -4 }, { -7685, 10, -4 }, { 20375, 10, -4 }, { -4436, 10, -4 }, { -8421, 10, -4 }, { -195, 10, -4 }, { 379, 10, -3 }, { 22545, 10, -4 }, { -9855, 10, -4 }, { -7685, 10, -4 }, { 20375, 10, -4 }, { -1755, 10, -4 }, { -13096, 10, -4 }, { -17081, 10, -4 }, { -16345, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 4, 5, 5, 6, 7, 7, 8, 10, 10, 11, 12, 15, 16, 19 }, aid2 { 8, 9, 15, 6, 8, 9, 11, 12, 16, 17, 18, 17, 18, 19, 20, 20 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 323, 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 5 }, { 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 '00000371C07B30000002000000000000000000000001600000003C40 0000000000005801F000001E00200800000C0CE39F063DB69F0C1E00A0033667640082882D3132 A009D8203E7C988C7EE2C4B99B967828EDC013C8E82790D0830E20000000000000004000000000 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 "3-[4-(6-(123I)iodanylimidazo[1,2-a]pyridin-2-yl)phenoxy]pr opan-1-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 "3-[4-(6-(123I)iodanyl-2-imidazo[1,2-a]pyridinyl)phenoxy]-1 -propanol" }, { 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 "3-[4-(6-(123I)iodanylimidazo[1,2-a]pyridin-2-yl )phenoxy]propan-1-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 "3-[4-(6-(123I)iodanylimidazo[1,2-a]pyridin-2-yl)phenoxy]pr opan-1-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 "3-[4-(6-(123I)iodanylimidazo[1,2-a]pyridin-2-yl)phenoxy]pr opan-1-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 "3-[4-(6-(123I)iodanylimidazo[1,2-a]pyridin-2-yl)phenoxy]pr opan-1-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/C16H15IN2O2/c17-13-4-7-16-18-15(11-19(16)10-13)12 -2-5-14(6-3-12)21-9-1-8-20/h2-7,10-11,20H,1,8-9H2/i17-4" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LHOLEEXIGAICPS-HHRLKWFBSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 37, 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 "390.01894" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H15IN2O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "390.21" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC(=CC=C1C2=CN3C=C(C=CC3=N2)I)OCCCO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC(=CC=C1C2=CN3C=C(C=CC3=N2)[123I])OCCCO" }, { 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 { 468, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "390.01894" } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 1, covalent-unit 1, tautomers -1 } } }