PC-Compounds ::= { { id { id cid 68279200 }, 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 }, element { s, f, f, f, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 6, 7, 7, 8, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 23, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 8, 9, 22, 22, 22, 15, 18, 7, 9, 8, 12, 13, 10, 14, 17, 12, 16, 22, 28, 16, 29, 15, 30, 19, 31, 21, 32, 20, 33, 34, 21, 35, 23, 24, 36, 25, 37, 26, 38, 27, 39, 27, 40, 41 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { 64103, 10, -4 }, { 2, 10, 0 }, { 2366, 10, -3 }, { 3366, 10, -3 }, { 99939, 10, -4 }, { 64103, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 69939, 10, -4 }, { 79939, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 84939, 10, -4 }, { 94939, 10, -4 }, { 3732, 10, -3 }, { 84939, 10, -4 }, { 109939, 10, -4 }, { 99939, 10, -4 }, { 114939, 10, -4 }, { 94939, 10, -4 }, { 2866, 10, -3 }, { 124939, 10, -4 }, { 109939, 10, -4 }, { 129939, 10, -4 }, { 114939, 10, -4 }, { 124939, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 81839, 10, -4 }, { 31951, 10, -4 }, { 81839, 10, -4 }, { 115765, 10, -4 }, { 108863, 10, -4 }, { 106139, 10, -4 }, { 98039, 10, -4 }, { 128039, 10, -4 }, { 103739, 10, -4 }, { 136139, 10, -4 }, { 111839, 10, -4 }, { 128039, 10, -4 } }, y { { 4273, 10, -4 }, { 2732, 10, -3 }, { 1366, 10, -3 }, { 30981, 10, -4 }, { -5, 10, -1 }, { 20368, 10, -4 }, { 1732, 10, -3 }, { 7321, 10, -4 }, { 1232, 10, -3 }, { 1232, 10, -3 }, { 1732, 10, -3 }, { 2232, 10, -3 }, { 2321, 10, -4 }, { 366, 10, -3 }, { 366, 10, -3 }, { 7321, 10, -4 }, { 20981, 10, -4 }, { -5, 10, -1 }, { 1232, 10, -3 }, { -1366, 10, -3 }, { 20981, 10, -4 }, { 2232, 10, -3 }, { -1366, 10, -3 }, { -2232, 10, -3 }, { -2232, 10, -3 }, { -30981, 10, -4 }, { -30981, 10, -4 }, { 28521, 10, -4 }, { -3879, 10, -4 }, { -1709, 10, -4 }, { 4221, 10, -4 }, { 2635, 10, -3 }, { -2879, 10, -4 }, { 1106, 10, -4 }, { 1232, 10, -3 }, { 2635, 10, -3 }, { -8291, 10, -4 }, { -2232, 10, -3 }, { -2232, 10, -3 }, { -3635, 10, -3 }, { -3635, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 7, 7, 8, 10, 10, 11, 11, 13, 14, 15, 17, 19, 20, 20, 23, 24, 25, 26 }, aid2 { 8, 9, 7, 9, 8, 12, 13, 14, 17, 12, 16, 16, 15, 19, 21, 21, 23, 24, 25, 26, 27, 27 } } } } } }, 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 { 483, 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 6 }, { 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 0 }, { 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 4 }, { 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 '00000371C07A21804000000000000000000000000001600000003060 C000000000005801F400001F04000000000C0CA1DE1230C7B2081408A4032462440083F8A0612A 3848983C366C980C26A2E4B19B863828E4C011E8E807B0C0300E10000140000001002000028000 000200000000000000'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-(3-benzyloxyphenyl)-5-(trifluoromethyl)-1,3-benzothiazole" }, { 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-(3-phenylmethoxyphenyl)-5-(trifluoromethyl)-1,3-benzothi azole" }, { 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-(3-phenylmethoxyphenyl)-5-(trifluoromethyl)-1,3-benzothi azole" }, { 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-(3-phenylmethoxyphenyl)-5-(trifluoromethyl)-1,3-benzothi azole" }, { 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-(3-phenylmethoxyphenyl)-5-(trifluoromethyl)-1,3-benzothi azole" }, { 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-(3-benzoxyphenyl)-5-(trifluoromethyl)-1,3-benzothiazole" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C21H14F3NOS/c22-21(23,24)16-9-10-19-18(12-16)25-2 0(27-19)15-7-4-8-17(11-15)26-13-14-5-2-1-3-6-14/h1-12H,13H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "DCPGHNQFHPJQPH-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 { 64, 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 "385.07481973" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H14F3NOS" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "385.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)COC2=CC=CC(=C2)C3=NC4=C(S3)C=CC(=C4)C(F)(F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)COC2=CC=CC(=C2)C3=NC4=C(S3)C=CC(=C4)C(F)(F)F" }, { 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 { 504, 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 "385.07481973" } }, count { heavy-atom 27, 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 } } }