PC-Compound ::= { id { id cid 4116671 }, 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 }, element { br, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 14, 15, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 28, 28, 28 }, aid2 { 27, 16, 22, 18, 26, 15, 16, 8, 9, 13, 13, 14, 10, 12, 11, 15, 11, 16, 29, 14, 30, 31, 18, 17, 19, 20, 21, 23, 32, 24, 33, 25, 34, 28, 35, 36, 27, 37, 27, 38, 26, 39, 40, 41, 42, 43 }, order { single, single, single, single, single, double, double, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 113517, 10, -4 }, { 84161, 10, -4 }, { 34782, 10, -4 }, { 67698, 10, -4 }, { 67698, 10, -4 }, { 61808, 10, -4 }, { 44487, 10, -4 }, { 61808, 10, -4 }, { 7127, 10, -3 }, { 7127, 10, -3 }, { 77106, 10, -4 }, { 53147, 10, -4 }, { 53147, 10, -4 }, { 44487, 10, -4 }, { 74376, 10, -4 }, { 74376, 10, -4 }, { 84161, 10, -4 }, { 35827, 10, -4 }, { 9084, 10, -3 }, { 87268, 10, -4 }, { 26691, 10, -4 }, { 87268, 10, -4 }, { 100625, 10, -4 }, { 97053, 10, -4 }, { 2, 10, 0 }, { 25, 10, -1 }, { 103732, 10, -4 }, { 97053, 10, -4 }, { 83306, 10, -4 }, { 53147, 10, -4 }, { 53147, 10, -4 }, { 88914, 10, -4 }, { 83127, 10, -4 }, { 25402, 10, -4 }, { 8113, 10, -3 }, { 87062, 10, -4 }, { 104766, 10, -4 }, { 98979, 10, -4 }, { 13834, 10, -4 }, { 22478, 10, -4 }, { 95774, 10, -4 }, { 10312, 10, -3 }, { 98332, 10, -4 } }, y { { 25801, 10, -4 }, { -19615, 10, -4 }, { -19945, 10, -4 }, { 24996, 10, -4 }, { -24996, 10, -4 }, { 5, 10, -1 }, { 5, 10, -1 }, { -5, 10, -1 }, { 8047, 10, -4 }, { -8047, 10, -4 }, { 0, 10, 0 }, { -1, 10, 0 }, { 1, 10, 0 }, { -5, 10, -1 }, { 17552, 10, -4 }, { -17552, 10, -4 }, { 19615, 10, -4 }, { -1, 10, 0 }, { 12172, 10, -4 }, { 2912, 10, -3 }, { -5933, 10, -4 }, { -2912, 10, -3 }, { 14234, 10, -4 }, { 31182, 10, -4 }, { -13364, 10, -4 }, { -22024, 10, -4 }, { 23739, 10, -4 }, { -31182, 10, -4 }, { 0, 10, 0 }, { -162, 10, -2 }, { 162, 10, -2 }, { 6278, 10, -4 }, { 33735, 10, -4 }, { 132, 10, -4 }, { -29993, 10, -4 }, { -35316, 10, -4 }, { 9619, 10, -4 }, { 37075, 10, -4 }, { -12716, 10, -4 }, { -27688, 10, -4 }, { -37249, 10, -4 }, { -32461, 10, -4 }, { -25115, 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 }, aid1 { 3, 3, 6, 6, 6, 7, 7, 8, 8, 9, 10, 12, 17, 17, 18, 19, 20, 21, 23, 24, 25 }, aid2 { 18, 26, 8, 9, 13, 13, 14, 10, 12, 11, 11, 14, 19, 20, 21, 23, 24, 25, 27, 27, 26 } } } } } }, 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 { 581, 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 0 }, { 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 6 }, { 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 '00000371C07B38000010000000000000000000000001624000003C4000 00000000005801FC00001E0040000001AC0CA19E0637DCB70C1C40A803ACF3EC048288293722A4 09D821BE6CF88E2EFAC4FDFB873DA8EEC013D8EBF7BCDFF3BE0200000000000000040000000000 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 "ethyl 7-(4-bromobenzoyl)-3-(2-furyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate" }, { 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 "7-[(4-bromophenyl)-oxomethyl]-3-(2-furanyl)-5-pyrrolo[1,2-c] pyrimidinecarboxylic acid ethyl ester" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "ethyl 7-(4-bromobenzoyl)-3-(furan-2-yl)pyrrolo[1,2-c]pyrimidine-5-carboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "ethyl 7-(4-bromophenyl)carbonyl-3-(furan-2-yl)pyrrolo[1,2-c]pyrimidine-5-carboxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "7-(4-bromobenzoyl)-3-(2-furyl)pyrrolo[1,2-c]pyrimidine-5-car boxylic acid ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C21H15BrN2O4/c1-2-27-21(26)15-10-18(20(25)13-5-7-14 (22)8-6-13)24-12-23-16(11-17(15)24)19-4-3-9-28-19/h3-12H,2H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "NHKRBKLZULNNTQ-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 { 52, 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 { 438021519, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C21H15BrN2O4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 4392588, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CCOC(=O)C1=C2C=C(N=CN2C(=C1)C(=O)C3=CC=C(C=C3)Br)C4=CC=CO4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CCOC(=O)C1=C2C=C(N=CN2C(=C1)C(=O)C3=CC=C(C=C3)Br)C4=CC=CO4" }, { 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 { 738, 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 { 438021519, 10, -6 } } }, count { heavy-atom 28, 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 } }