PC-Compound ::= { id { id cid 53896427 }, 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 }, element { s, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 7, 7, 8, 9, 10, 10, 10, 11, 11, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 22, 22, 22 }, aid2 { 7, 9, 14, 22, 12, 21, 33, 21, 8, 9, 8, 11, 13, 12, 12, 16, 17, 14, 23, 15, 24, 15, 25, 19, 26, 20, 27, 19, 20, 21, 28, 29, 30, 31, 32 }, order { single, single, single, single, double, single, single, double, single, double, double, single, single, single, single, double, single, double, single, double, 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 }, conformers { { x { { 64103, 10, -4 }, { 2866, 10, -3 }, { 84939, 10, -4 }, { 109939, 10, -4 }, { 94939, 10, -4 }, { 64103, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 69939, 10, -4 }, { 84939, 10, -4 }, { 45981, 10, -4 }, { 79939, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 94939, 10, -4 }, { 79939, 10, -4 }, { 94939, 10, -4 }, { 99939, 10, -4 }, { 84939, 10, -4 }, { 99939, 10, -4 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 98039, 10, -4 }, { 73739, 10, -4 }, { 106139, 10, -4 }, { 81839, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 113039, 10, -4 } }, y { { 24698, 10, -4 }, { 26651, 10, -4 }, { 25311, 10, -4 }, { -1799, 10, -3 }, { -26651, 10, -4 }, { 8603, 10, -4 }, { 21651, 10, -4 }, { 11651, 10, -4 }, { 16651, 10, -4 }, { 799, 10, -3 }, { 26651, 10, -4 }, { 16651, 10, -4 }, { 6651, 10, -4 }, { 21651, 10, -4 }, { 11651, 10, -4 }, { 799, 10, -3 }, { -67, 10, -3 }, { -933, 10, -3 }, { -67, 10, -3 }, { -933, 10, -3 }, { -1799, 10, -3 }, { 21651, 10, -4 }, { 32851, 10, -4 }, { 451, 10, -4 }, { 8551, 10, -4 }, { 1336, 10, -3 }, { -67, 10, -3 }, { -67, 10, -3 }, { -147, 10, -2 }, { 2702, 10, -3 }, { 18551, 10, -4 }, { 16281, 10, -4 }, { -2336, 10, -3 } }, style { annotation { 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, 13, 14, 16, 17, 18, 18 }, aid2 { 7, 9, 8, 9, 8, 11, 13, 16, 17, 14, 15, 15, 19, 20, 19, 20 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.09.13" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 436, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value binary '00000371C07A3800400000000000000000000000000160000000306000 00000000005801F400001E04000800000C0C81DE0232CFB2081608AC03A4F24C0083F8A0672A38 48983DB66CD80C26B2E4B5BB84712864C011E8F987B8C8F08E4040000400000100808000080000 0200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "4-(6-methoxy-1,3-benzothiazole-2-carbonyl)benzoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "4-[(6-methoxy-1,3-benzothiazol-2-yl)-oxomethyl]benzoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "4-(6-methoxy-1,3-benzothiazole-2-carbonyl)benzoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "4-[(6-methoxy-1,3-benzothiazol-2-yl)carbonyl]benzoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "4-(6-methoxy-1,3-benzothiazole-2-carbonyl)benzoic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C16H11NO4S/c1-21-11-6-7-12-13(8-11)22-15(17-12)14(1 8)9-2-4-10(5-3-9)16(19)20/h2-8H,1H3,(H,19,20)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "HTZXIABHLHMDQM-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { 36, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 313040879, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C16H11NO4S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 31332784, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "COC1=CC2=C(C=C1)N=C(S2)C(=O)C3=CC=C(C=C3)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "COC1=CC2=C(C=C1)N=C(S2)C(=O)C3=CC=C(C=C3)C(=O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 105, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 313040879, 10, -6 } } }, count { heavy-atom 22, 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 } }