PC-Compound ::= { id { id cid 3540829 }, 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, 48, 49 }, element { 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, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 9, 10, 10, 11, 11, 12, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 8, 12, 13, 5, 6, 7, 13, 17, 34, 8, 10, 11, 28, 29, 9, 13, 9, 30, 12, 31, 14, 15, 16, 19, 32, 20, 33, 35, 36, 37, 21, 38, 39, 19, 20, 22, 40, 41, 23, 24, 42, 43, 44, 25, 45, 26, 46, 27, 47, 27, 48, 49 }, order { single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, 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, 48, 49 }, conformers { { x { { 89851, 10, -4 }, { 5, 10, 0 }, { 70878, 10, -4 }, { 5, 10, 0 }, { 80388, 10, -4 }, { 67788, 10, -4 }, { 65, 10, -1 }, { 80388, 10, -4 }, { 70878, 10, -4 }, { 89851, 10, -4 }, { 74479, 10, -4 }, { 95687, 10, -4 }, { 55, 10, -1 }, { 71389, 10, -4 }, { 8426, 10, -3 }, { 105687, 10, -4 }, { 4, 10, 0 }, { 87862, 10, -4 }, { 7808, 10, -3 }, { 90952, 10, -4 }, { 35, 10, -1 }, { 94553, 10, -4 }, { 25, 10, -1 }, { 4, 10, 0 }, { 2, 10, 0 }, { 35, 10, -1 }, { 25, 10, -1 }, { 63971, 10, -4 }, { 62313, 10, -4 }, { 68962, 10, -4 }, { 91777, 10, -4 }, { 65324, 10, -4 }, { 86176, 10, -4 }, { 531, 10, -2 }, { 105687, 10, -4 }, { 111887, 10, -4 }, { 105687, 10, -4 }, { 41077, 10, -4 }, { 34174, 10, -4 }, { 76164, 10, -4 }, { 97016, 10, -4 }, { 9916, 10, -3 }, { 98702, 10, -4 }, { 89945, 10, -4 }, { 219, 10, -2 }, { 462, 10, -2 }, { 138, 10, -2 }, { 381, 10, -2 }, { 219, 10, -2 } }, y { { -1439, 10, -3 }, { 2318, 10, -4 }, { 1747, 10, -4 }, { -15003, 10, -4 }, { -1343, 10, -4 }, { 11258, 10, -4 }, { -6343, 10, -4 }, { -11343, 10, -4 }, { -14433, 10, -4 }, { 1705, 10, -4 }, { 18689, 10, -4 }, { -6343, 10, -4 }, { -6343, 10, -4 }, { 282, 10, -2 }, { 1661, 10, -3 }, { -6343, 10, -4 }, { -15003, 10, -4 }, { 33552, 10, -4 }, { 35631, 10, -4 }, { 24042, 10, -4 }, { -23663, 10, -4 }, { 40984, 10, -4 }, { -23663, 10, -4 }, { -32324, 10, -4 }, { -32324, 10, -4 }, { -40984, 10, -4 }, { -40984, 10, -4 }, { 16144, 10, -4 }, { 8347, 10, -4 }, { -2033, 10, -3 }, { 7598, 10, -4 }, { 29489, 10, -4 }, { 10714, 10, -4 }, { -20372, 10, -4 }, { -12543, 10, -4 }, { -6343, 10, -4 }, { -143, 10, -4 }, { -8897, 10, -4 }, { -12882, 10, -4 }, { 41528, 10, -4 }, { 22753, 10, -4 }, { 36835, 10, -4 }, { 45591, 10, -4 }, { 45132, 10, -4 }, { -18294, 10, -4 }, { -32324, 10, -4 }, { -32324, 10, -4 }, { -46353, 10, -4 }, { -46353, 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 { 1, 1, 3, 3, 5, 5, 7, 8, 10, 11, 11, 14, 15, 18, 18, 21, 21, 23, 24, 25, 26 }, aid2 { 8, 12, 5, 7, 8, 10, 9, 9, 12, 14, 15, 19, 20, 19, 20, 23, 24, 25, 26, 27, 27 } } } } } }, 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 "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 497, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 2 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371E07B3000000000000000000000000000000162400000306000 00000016000001FC00001E00100000000C0CC19E0432C6B3CC1440A803A5725404828820276220 08D8A1BF6CD80E66FAC4B5BB9739A8E6C619D8E9C7BFC9A09E4000000000000000800000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-benzyl-2-methyl-4-(p-tolylmethyl)furo[3,2-b]pyrrole-5-carb oxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-methyl-4-[(4-methylphenyl)methyl]-N-(phenylmethyl)-5-furo[ 3,2-b]pyrrolecarboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-benzyl-2-methyl-4-[(4-methylphenyl)methyl]furo[3,2-b]pyrro le-5-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-methyl-4-[(4-methylphenyl)methyl]-N-(phenylmethyl)furo[3,2 -b]pyrrole-5-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-benzyl-2-methyl-4-(4-methylbenzyl)furo[3,2-b]pyrrole-5-car boxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C23H22N2O2/c1-16-8-10-19(11-9-16)15-25-20-12-17(2)2 7-22(20)13-21(25)23(26)24-14-18-6-4-3-5-7-18/h3-13H,14-15H2,1-2H3,(H,24,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "SHEWVPFIHARLNV-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 46, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 358168128, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C23H22N2O2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 35843298, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC1=CC=C(C=C1)CN2C(=CC3=C2C=C(O3)C)C(=O)NCC4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC1=CC=C(C=C1)CN2C(=CC3=C2C=C(O3)C)C(=O)NCC4=CC=CC=C4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 472, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 358168128, 10, -6 } } }, count { heavy-atom 27, 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 } }