PC-Compounds ::= { { id { id cid 24860975 }, 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, 37, 38, 39, 40, 41, 42, 43, 44 }, element { s, n, n, c, c, c, c, c, c, c, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 24, 25, 26, 26, 26 }, aid2 { 23, 26, 4, 10, 27, 5, 10, 5, 6, 7, 8, 12, 9, 13, 9, 14, 15, 11, 16, 21, 17, 28, 19, 29, 18, 30, 20, 31, 22, 24, 18, 32, 33, 20, 34, 35, 23, 36, 25, 37, 25, 38, 39, 40, 41, 42, 43, 44 }, order { single, single, single, single, single, single, double, double, single, single, single, double, single, double, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, 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, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44 }, conformers { { x { { 4, 10, 0 }, { 49887, 10, -4 }, { 35949, 10, -4 }, { 51979, 10, -4 }, { 43319, 10, -4 }, { 6064, 10, -3 }, { 43319, 10, -4 }, { 6064, 10, -3 }, { 51979, 10, -4 }, { 4, 10, 0 }, { 35, 10, -1 }, { 69579, 10, -4 }, { 34219, 10, -4 }, { 69579, 10, -4 }, { 5214, 10, -3 }, { 25, 10, -1 }, { 7864, 10, -3 }, { 7864, 10, -3 }, { 34139, 10, -4 }, { 4316, 10, -3 }, { 4, 10, 0 }, { 2, 10, 0 }, { 35, 10, -1 }, { 2, 10, 0 }, { 25, 10, -1 }, { 35, 10, -1 }, { 54028, 10, -4 }, { 69507, 10, -4 }, { 28886, 10, -4 }, { 69507, 10, -4 }, { 57545, 10, -4 }, { 83997, 10, -4 }, { 83997, 10, -4 }, { 28757, 10, -4 }, { 43183, 10, -4 }, { 462, 10, -2 }, { 138, 10, -2 }, { 25369, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 219, 10, -2 }, { 29631, 10, -4 }, { 319, 10, -2 }, { 40369, 10, -4 } }, y { { -36211, 10, -4 }, { -539, 10, -4 }, { 7508, 10, -4 }, { 9179, 10, -4 }, { 14179, 10, -4 }, { 14179, 10, -4 }, { 24179, 10, -4 }, { 24179, 10, -4 }, { 29179, 10, -4 }, { -157, 10, -3 }, { -1023, 10, -3 }, { 8832, 10, -4 }, { 29247, 10, -4 }, { 29525, 10, -4 }, { 39594, 10, -4 }, { -1023, 10, -3 }, { 1397, 10, -3 }, { 24387, 10, -4 }, { 39663, 10, -4 }, { 44871, 10, -4 }, { -1889, 10, -3 }, { -1889, 10, -3 }, { -27551, 10, -4 }, { -157, 10, -3 }, { -27551, 10, -4 }, { -44871, 10, -4 }, { -5154, 10, -4 }, { 2632, 10, -4 }, { 26085, 10, -4 }, { 35725, 10, -4 }, { 42632, 10, -4 }, { 1085, 10, -3 }, { 27508, 10, -4 }, { 42742, 10, -4 }, { 51071, 10, -4 }, { -1889, 10, -3 }, { -1889, 10, -3 }, { 153, 10, -3 }, { 3799, 10, -4 }, { -467, 10, -3 }, { -3292, 10, -3 }, { -41771, 10, -4 }, { -50241, 10, -4 }, { -47971, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 9, 11, 11, 12, 13, 14, 15, 16, 17, 19, 21, 22, 23 }, aid2 { 4, 10, 5, 10, 5, 6, 7, 8, 12, 9, 13, 9, 14, 15, 16, 21, 17, 19, 18, 20, 22, 18, 20, 23, 25, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 497, 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 2 }, { 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 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 "2021.05.07" }, value binary '00000371E07B00004000000000000000000000000001600000003060 C1800000000058C1F400001C04100000000C08815F00B3D1F6C99008A0032662640082802DA118 B00999382054988868A2E09991942008688002C8C8271080C00ED80002C000120020B000058000 240040000000000000'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 "2-(2-methyl-5-methylsulfanyl-phenyl)-1H-phenanthro[9,10-d] imidazole" }, { 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 "2-[2-methyl-5-(methylthio)phenyl]-1H-phenanthro[9,10-d]imi dazole" }, { 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 "2-(2-methyl-5-methylsulfanylphenyl)-1H-phenanthro[9 ,10-d]imidazole" }, { 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 "2-(2-methyl-5-methylsulfanylphenyl)-1H-phenanthro[9,10-d]i midazole" }, { 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 "2-(2-methyl-5-methylsulfanyl-phenyl)-1H-phenanthro[9,10-d] imidazole" }, { 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 "2-[2-methyl-5-(methylthio)phenyl]-1H-phenanthr[9,10-d]imid azole" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H18N2S/c1-14-11-12-15(26-2)13-20(14)23-24-21-1 8-9-5-3-7-16(18)17-8-4-6-10-19(17)22(21)25-23/h3-13H,1-2H3,(H,24,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OIPMBNPZSXPJND-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 { 56, 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 "354.11906976" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H18N2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "354.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C=C(C=C1)SC)C2=NC3=C(N2)C4=CC=CC=C4C5=CC=CC=C53" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C=C(C=C1)SC)C2=NC3=C(N2)C4=CC=CC=C4C5=CC=CC=C53" }, { 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 { 54, 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 "354.11906976" } }, count { heavy-atom 26, 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 } } }