PC-Compounds ::= { { id { id cid 58291243 }, 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 }, element { s, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 9, 9, 9, 10, 10, 10, 11, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 12, 13, 8, 11, 8, 12, 14, 6, 7, 8, 23, 10, 24, 25, 26, 27, 28, 11, 12, 15, 29, 30, 31, 16, 14, 19, 20, 17, 32, 18, 33, 18, 34, 35, 21, 36, 22, 37, 22, 38, 39 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 8, below 23, 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, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39 }, conformers { { x { { 46783, 10, -4 }, { 62619, 10, -4 }, { 77619, 10, -4 }, { 46783, 10, -4 }, { 62619, 10, -4 }, { 67619, 10, -4 }, { 52619, 10, -4 }, { 67619, 10, -4 }, { 62619, 10, -4 }, { 62619, 10, -4 }, { 67619, 10, -4 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 67619, 10, -4 }, { 77619, 10, -4 }, { 77619, 10, -4 }, { 82619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 59519, 10, -4 }, { 72368, 10, -4 }, { 72368, 10, -4 }, { 52619, 10, -4 }, { 46419, 10, -4 }, { 52619, 10, -4 }, { 57249, 10, -4 }, { 59519, 10, -4 }, { 67988, 10, -4 }, { 64519, 10, -4 }, { 80719, 10, -4 }, { 80719, 10, -4 }, { 88819, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { 29028, 10, -4 }, { 366, 10, -3 }, { -5, 10, -1 }, { 12933, 10, -4 }, { -1366, 10, -3 }, { -2232, 10, -3 }, { -1366, 10, -3 }, { -5, 10, -1 }, { 20981, 10, -4 }, { -30981, 10, -4 }, { 1232, 10, -3 }, { 20981, 10, -4 }, { 25981, 10, -4 }, { 15981, 10, -4 }, { 29641, 10, -4 }, { 1232, 10, -3 }, { 29641, 10, -4 }, { 20981, 10, -4 }, { 30981, 10, -4 }, { 10981, 10, -4 }, { 25981, 10, -4 }, { 15981, 10, -4 }, { -8291, 10, -4 }, { -26306, 10, -4 }, { -18335, 10, -4 }, { -746, 10, -3 }, { -1366, 10, -3 }, { -1986, 10, -3 }, { -27881, 10, -4 }, { -3635, 10, -3 }, { -34081, 10, -4 }, { 3501, 10, -3 }, { 6951, 10, -4 }, { 3501, 10, -3 }, { 20981, 10, -4 }, { 37181, 10, -4 }, { 4781, 10, -4 }, { 29081, 10, -4 }, { 12881, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 4, 4, 5, 9, 9, 11, 13, 13, 14, 15, 16, 17, 19, 20, 21 }, aid2 { 12, 13, 12, 14, 7, 11, 15, 16, 14, 19, 20, 17, 18, 18, 21, 22, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 389, 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 0 }, { 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 '00000371E07A30004000000000000000000000000001600000003060 0000000000005801F400001E04000000000D0C81DE0032CFB2081408AC0324F24C0083F8A0612A 3848983D366C980C26B2E4B19B863A28E6C011E8E80790C0200E00000000000801000000000000 100200000000000000'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-(1,3-benzothiazol-2-yl)phenyl] 2-methylbutanoate" }, { 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-methylbutanoic acid [2-(1,3-benzothiazol-2-yl)phenyl] ester" }, { 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-(1,3-benzothiazol-2-yl)phenyl] 2-methylbutanoate" }, { 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-(1,3-benzothiazol-2-yl)phenyl] 2-methylbutanoate" }, { 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-(1,3-benzothiazol-2-yl)phenyl] 2-methylbutanoate" }, { 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-methylbutyric acid [2-(1,3-benzothiazol-2-yl)phenyl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H17NO2S/c1-3-12(2)18(20)21-15-10-6-4-8-13(15)1 7-19-14-9-5-7-11-16(14)22-17/h4-12H,3H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VJESQWAQZJAPFH-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 { 52, 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 "311.09799996" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H17NO2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "311.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(C)C(=O)OC1=CC=CC=C1C2=NC3=CC=CC=C3S2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(C)C(=O)OC1=CC=CC=C1C2=NC3=CC=CC=C3S2" }, { 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 { 674, 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 "311.09799996" } }, count { heavy-atom 22, 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 } } }