PC-Compound ::= { id { id cid 2824236 }, 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 }, element { cl, s, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21 }, aid2 { 13, 9, 12, 11, 8, 11, 22, 7, 9, 18, 21, 11, 12, 13, 14, 10, 15, 18, 23, 16, 17, 24, 20, 25, 19, 27, 19, 28, 26, 29, 21, 30, 31 }, order { single, single, single, double, single, single, single, single, double, single, double, single, double, single, double, single, single, double, single, double, single, 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 }, conformers { { x { { 2, 10, 0 }, { 40981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54071, 10, -4 }, { 72682, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 50981, 10, -4 }, { 56859, 10, -4 }, { 45981, 10, -4 }, { 37891, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 52791, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 66804, 10, -4 }, { 3732, 10, -3 }, { 58669, 10, -4 }, { 68614, 10, -4 }, { 31951, 10, -4 }, { 31994, 10, -4 }, { 5135, 10, -3 }, { 46625, 10, -4 }, { 69326, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 56147, 10, -4 }, { 72259, 10, -4 } }, y { { -22852, 10, -4 }, { 17536, 10, -4 }, { -12852, 10, -4 }, { -12852, 10, -4 }, { 8026, 10, -4 }, { 32671, 10, -4 }, { 2148, 10, -4 }, { -22852, 10, -4 }, { 17536, 10, -4 }, { 25626, 10, -4 }, { -7852, 10, -4 }, { 8026, 10, -4 }, { -27852, 10, -4 }, { -27852, 10, -4 }, { 34762, 10, -4 }, { -37852, 10, -4 }, { -37852, 10, -4 }, { 24581, 10, -4 }, { -42852, 10, -4 }, { 42852, 10, -4 }, { 41807, 10, -4 }, { -9752, 10, -4 }, { 611, 10, -3 }, { -24752, 10, -4 }, { 3541, 10, -3 }, { 18917, 10, -4 }, { -40952, 10, -4 }, { -40952, 10, -4 }, { -49052, 10, -4 }, { 48516, 10, -4 }, { 46823, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 5, 5, 6, 6, 7, 8, 8, 10, 10, 13, 14, 15, 16, 17, 20 }, aid2 { 9, 12, 7, 9, 18, 21, 12, 13, 14, 15, 18, 16, 17, 20, 19, 19, 21 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 371, 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 4 }, { 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 3 }, { 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 '00000371C07320004400000000000000000000000001600000003C4000 00000000000001F000001E06100000000C0AC5DE24BCC192C81008AC033577540082F0A0770F38 08D835B866D80860E2E1D3B1D42008609400E8C8871000000C0000000000000010000000000000 0020000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-(2-chlorophenyl)-2-(3-pyridyl)thiazole-4-carboxamide" }, { 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 "N-(2-chlorophenyl)-2-(3-pyridinyl)-4-thiazolecarboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-(2-chlorophenyl)-2-pyridin-3-yl-1,3-thiazole-4-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-(2-chlorophenyl)-2-pyridin-3-yl-1,3-thiazole-4-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-(2-chlorophenyl)-2-(3-pyridyl)thiazole-4-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C15H10ClN3OS/c16-11-5-1-2-6-12(11)18-14(20)13-9-21- 15(19-13)10-4-3-7-17-8-10/h1-9H,(H,18,20)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "RQNRKBPJNOGFQG-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 { 33, 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 { 315023311, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C15H10ClN3OS" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 3157774, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "C1=CC=C(C(=C1)NC(=O)C2=CSC(=N2)C3=CN=CC=C3)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "C1=CC=C(C(=C1)NC(=O)C2=CSC(=N2)C3=CN=CC=C3)Cl" }, { 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 { 831, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 315023311, 10, -6 } } }, count { heavy-atom 21, 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 2 } }