PC-Compound ::= { id { id cid 785019 }, 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, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 20, 20, 20 }, aid2 { 8, 12, 9, 20, 6, 8, 21, 7, 8, 18, 19, 9, 11, 10, 12, 13, 16, 17, 14, 22, 23, 15, 24, 15, 25, 26, 18, 27, 19, 28, 29, 30, 31, 32, 33 }, order { single, single, single, single, single, single, single, single, double, double, single, single, double, single, double, double, double, single, single, single, single, single, single, double, single, 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, 32, 33 }, conformers { { x { { 63776, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 55686, 10, -4 }, { 7767, 10, -3 }, { 45981, 10, -4 }, { 65468, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 69535, 10, -4 }, { 54641, 10, -4 }, { 70468, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63657, 10, -4 }, { 7948, 10, -3 }, { 67725, 10, -4 }, { 83548, 10, -4 }, { 2, 10, 0 }, { 40611, 10, -4 }, { 6001, 10, -3 }, { 76634, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 57491, 10, -4 }, { 83125, 10, -4 }, { 6408, 10, -3 }, { 89714, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { -6283, 10, -4 }, { -17215, 10, -4 }, { -7215, 10, -4 }, { 773, 10, -3 }, { 37215, 10, -4 }, { -17215, 10, -4 }, { 9809, 10, -4 }, { -2215, 10, -4 }, { -22215, 10, -4 }, { 18944, 10, -4 }, { -22215, 10, -4 }, { 1149, 10, -4 }, { -32215, 10, -4 }, { -32215, 10, -4 }, { -37215, 10, -4 }, { 27035, 10, -4 }, { 1999, 10, -3 }, { 3617, 10, -3 }, { 29125, 10, -4 }, { -22215, 10, -4 }, { -4115, 10, -4 }, { -19115, 10, -4 }, { 501, 10, -4 }, { -35315, 10, -4 }, { -35315, 10, -4 }, { -43415, 10, -4 }, { 26386, 10, -4 }, { 14974, 10, -4 }, { 41186, 10, -4 }, { 29773, 10, -4 }, { -16846, 10, -4 }, { -25315, 10, -4 }, { -27585, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 4, 4, 5, 5, 6, 6, 7, 9, 10, 10, 11, 13, 14, 16, 17 }, aid2 { 8, 12, 7, 8, 18, 19, 9, 11, 12, 13, 16, 17, 14, 15, 15, 18, 19 } } } } } }, 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 { 299, 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 5 }, { 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 '00000371C07320004000000000000000000000000001600000003C4000 00000000000001F000001E04100000000C0CC5DE06BFD792C81408A4033467640082F8A9712A39 09D8343F6C988E26E2E4B99B8530286CD013D8E8279040000A0000000000001000000000000000 2000000000000000'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-methoxyphenyl)-4-(4-pyridyl)thiazol-2-amine" }, { 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-methoxyphenyl)-4-pyridin-4-yl-2-thiazolamine" }, { 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-methoxyphenyl)-4-pyridin-4-yl-1,3-thiazol-2-amine" }, { 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-methoxyphenyl)-4-pyridin-4-yl-1,3-thiazol-2-amine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "(2-methoxyphenyl)-[4-(4-pyridyl)thiazol-2-yl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C15H13N3OS/c1-19-14-5-3-2-4-12(14)17-15-18-13(10-20 -15)11-6-8-16-9-7-11/h2-10H,1H3,(H,17,18)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "FLYRPOPGOSKLKF-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 { 34, 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 { 283077933, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C15H13N3OS" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 28334822, 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=CC=CC=C1NC2=NC(=CS2)C3=CC=NC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "COC1=CC=CC=C1NC2=NC(=CS2)C3=CC=NC=C3" }, { 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 { 753, 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 { 283077933, 10, -6 } } }, count { heavy-atom 20, 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 } }