PC-Compounds ::= { { id { id cid 67325433 }, 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 }, element { i, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 9, 10, 10, 11, 11, 12, 13, 14, 14, 14, 15, 16, 16, 17, 17, 17, 18, 19 }, aid2 { 20, 12, 20, 6, 9, 22, 9, 19, 18, 20, 8, 10, 8, 11, 12, 21, 15, 13, 23, 13, 24, 18, 25, 15, 16, 17, 26, 19, 27, 28, 29, 30, 31, 32 }, order { single, single, single, single, single, single, double, single, single, double, single, double, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, 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 }, conformers { { x { { 43763, 10, -4 }, { 46551, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 59641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 62731, 10, -4 }, { 45981, 10, -4 }, { 49641, 10, -4 }, { 40611, 10, -4 }, { 31951, 10, -4 }, { 54641, 10, -4 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 23291, 10, -4 }, { 3732, 10, -3 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 68628, 10, -4 }, { 5135, 10, -3 } }, y { { 41739, 10, -4 }, { 24139, 10, -4 }, { -11739, 10, -4 }, { -26739, 10, -4 }, { 33649, 10, -4 }, { -6739, 10, -4 }, { 8261, 10, -4 }, { 3261, 10, -4 }, { -21739, 10, -4 }, { -11739, 10, -4 }, { 3261, 10, -4 }, { 18261, 10, -4 }, { -6739, 10, -4 }, { -36739, 10, -4 }, { -26739, 10, -4 }, { -41739, 10, -4 }, { -41739, 10, -4 }, { 24139, 10, -4 }, { -36739, 10, -4 }, { 33649, 10, -4 }, { 6361, 10, -4 }, { -8639, 10, -4 }, { -17939, 10, -4 }, { 6361, 10, -4 }, { -9839, 10, -4 }, { -23639, 10, -4 }, { -47939, 10, -4 }, { -3637, 10, -3 }, { -44839, 10, -4 }, { -47109, 10, -4 }, { 22223, 10, -4 }, { -39839, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 4, 4, 5, 5, 6, 6, 7, 7, 9, 10, 11, 12, 14, 14, 16 }, aid2 { 12, 20, 9, 19, 18, 20, 8, 10, 8, 11, 15, 13, 13, 18, 15, 16, 19 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 318, 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 4 }, { 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 3 }, { 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 '00000371C07320000002000000000000000000000001600000003C40 0000000000000001F000001E00300000000C0CC19A043FF492C81440A802B67774048288293F42 2009D821BB6CD88E2672C0BDB98D31086CD603D8E9A7BCC8A08E00000040000000000000008000 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 "N-[3-(2-iodooxazol-5-yl)phenyl]-4-methyl-pyridin-2-amine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[3-(2-iodo-5-oxazolyl)phenyl]-4-methyl-2-pyridinamine" }, { 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 "N-[3-(2-iodo-1,3-oxazol-5-yl)phenyl]-4-methylpyridi n-2-amine" }, { 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 "N-[3-(2-iodo-1,3-oxazol-5-yl)phenyl]-4-methylpyridin-2-ami ne" }, { 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 "N-[3-(2-iodanyl-1,3-oxazol-5-yl)phenyl]-4-methyl-pyridin-2 -amine" }, { 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-(2-iodooxazol-5-yl)phenyl]-(4-methyl-2-pyridyl)amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C15H12IN3O/c1-10-5-6-17-14(7-10)19-12-4-2-3-11(8- 12)13-9-18-15(16)20-13/h2-9H,1H3,(H,17,19)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QSBZXOZPGVYXDU-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 { 39, 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 "377.00251" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C15H12IN3O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "377.18" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=NC=C1)NC2=CC=CC(=C2)C3=CN=C(O3)I" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=NC=C1)NC2=CC=CC(=C2)C3=CN=C(O3)I" }, { 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 { 51, 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 "377.00251" } }, count { heavy-atom 20, 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 } } }