PC-Compound ::= { id { id cid 2799970 }, 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, 42, 43, 44, 45, 46, 47 }, element { br, cl, o, o, o, n, n, n, n, c, 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, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 13, 13, 13, 14, 14, 16, 16, 17, 17, 18, 19, 19, 20, 21, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 31, 31, 31 }, aid2 { 20, 30, 12, 15, 21, 31, 22, 11, 22, 34, 9, 12, 22, 24, 40, 15, 11, 12, 14, 16, 15, 19, 20, 17, 32, 18, 33, 18, 35, 36, 21, 37, 23, 25, 25, 38, 26, 27, 39, 28, 41, 29, 42, 30, 43, 30, 44, 45, 46, 47 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, double, double, single, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, double, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { 2, 10, 0 }, { 116004, 10, -4 }, { 45411, 10, -4 }, { 54641, 10, -4 }, { 78034, 10, -4 }, { 62211, 10, -4 }, { 3232, 10, -3 }, { 76224, 10, -4 }, { 2923, 10, -3 }, { 48198, 10, -4 }, { 58144, 10, -4 }, { 4232, 10, -3 }, { 3732, 10, -3 }, { 44131, 10, -4 }, { 3732, 10, -3 }, { 64021, 10, -4 }, { 50009, 10, -4 }, { 59954, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 72156, 10, -4 }, { 2866, 10, -3 }, { 86169, 10, -4 }, { 3732, 10, -3 }, { 90236, 10, -4 }, { 92047, 10, -4 }, { 100181, 10, -4 }, { 101992, 10, -4 }, { 106059, 10, -4 }, { 54641, 10, -4 }, { 37965, 10, -4 }, { 70188, 10, -4 }, { 58567, 10, -4 }, { 47487, 10, -4 }, { 63598, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 3732, 10, -3 }, { 72579, 10, -4 }, { 86592, 10, -4 }, { 89525, 10, -4 }, { 102703, 10, -4 }, { 105636, 10, -4 }, { 48441, 10, -4 }, { 54641, 10, -4 }, { 60841, 10, -4 } }, y { { -10352, 10, -4 }, { -1416, 10, -4 }, { 5526, 10, -4 }, { -30352, 10, -4 }, { 19991, 10, -4 }, { 12946, 10, -4 }, { 15036, 10, -4 }, { 2765, 10, -4 }, { 5526, 10, -4 }, { 23126, 10, -4 }, { 22081, 10, -4 }, { 15036, 10, -4 }, { -10352, 10, -4 }, { 32262, 10, -4 }, { -352, 10, -4 }, { 30171, 10, -4 }, { 40352, 10, -4 }, { 39307, 10, -4 }, { -15352, 10, -4 }, { -15352, 10, -4 }, { -25352, 10, -4 }, { 119, 10, -2 }, { -25352, 10, -4 }, { 172, 10, -3 }, { -30352, 10, -4 }, { -7416, 10, -4 }, { 981, 10, -3 }, { -8461, 10, -4 }, { 8765, 10, -4 }, { -371, 10, -4 }, { -40352, 10, -4 }, { 3291, 10, -3 }, { 29523, 10, -4 }, { 793, 10, -3 }, { 46016, 10, -4 }, { 44323, 10, -4 }, { -12252, 10, -4 }, { -28452, 10, -4 }, { -36552, 10, -4 }, { -2251, 10, -4 }, { -12432, 10, -4 }, { 15474, 10, -4 }, { -14125, 10, -4 }, { 1378, 10, -3 }, { -40352, 10, -4 }, { -46552, 10, -4 }, { -40352, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 7, 7, 9, 10, 10, 11, 13, 13, 14, 16, 17, 19, 20, 21, 23, 24, 24, 26, 27, 28, 29 }, aid2 { 12, 15, 9, 12, 15, 11, 14, 16, 19, 20, 17, 18, 18, 21, 23, 25, 25, 26, 27, 28, 29, 30, 30 } } } } } }, 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 { 595, 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 2 }, { 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 5 }, { 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 '00000371E07BB0000410000000000000000000000001600000003060C0 00000000000001D400001E0258000001AC0E819A2233C682C00440AA02257250009208002D2704 1A8821266EF88C26BAC5F79B8E31A86EDC1348EBF7FAC8308E0010410000028000002082000005 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "1-[2-[5-(2-bromo-5-methoxy-phenyl)-1,3,4-oxadiazol-2-yl]phen yl]-3-(4-chlorophenyl)urea" }, { 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 "1-[2-[5-(2-bromo-5-methoxyphenyl)-1,3,4-oxadiazol-2-yl]pheny l]-3-(4-chlorophenyl)urea" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "1-[2-[5-(2-bromo-5-methoxyphenyl)-1,3,4-oxadiazol-2-yl]pheny l]-3-(4-chlorophenyl)urea" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "1-[2-[5-(2-bromanyl-5-methoxy-phenyl)-1,3,4-oxadiazol-2-yl]p henyl]-3-(4-chlorophenyl)urea" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "1-[2-[5-(2-bromo-5-methoxy-phenyl)-1,3,4-oxadiazol-2-yl]phen yl]-3-(4-chlorophenyl)urea" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C22H16BrClN4O3/c1-30-15-10-11-18(23)17(12-15)21-28- 27-20(31-21)16-4-2-3-5-19(16)26-22(29)25-14-8-6-13(24)7-9-14/h2-12H,1H3,(H2,25 ,26,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "LQICYCBLNHTSAA-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 { 49, 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 { 49800943, 10, -5 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C22H16BrClN4O3" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 49974444, 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(=C(C=C1)Br)C2=NN=C(O2)C3=CC=CC=C3NC(=O)NC4=CC=C(C=C4 )Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "COC1=CC(=C(C=C1)Br)C2=NN=C(O2)C3=CC=CC=C3NC(=O)NC4=CC=C(C=C4 )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 { 893, 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 { 49800943, 10, -5 } } }, count { heavy-atom 31, 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 7 } }