PC-Compound ::= { id { id cid 3572089 }, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, element { o, 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32, 33 }, aid2 { 11, 21, 28, 18, 33, 22, 28, 14, 8, 9, 14, 10, 11, 12, 15, 16, 34, 11, 35, 36, 13, 37, 38, 18, 39, 40, 19, 20, 17, 41, 42, 43, 44, 45, 46, 23, 25, 26, 21, 47, 24, 48, 22, 24, 27, 29, 49, 30, 50, 31, 51, 32, 54, 52, 53, 55, 56, 57, 32, 58, 33, 59, 60, 61 }, order { double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { 45981, 10, -4 }, { 107404, 10, -4 }, { 53596, 10, -4 }, { 107404, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 2866, 10, -3 }, { 45506, 10, -4 }, { 2866, 10, -3 }, { 113241, 10, -4 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 38814, 10, -4 }, { 2, 10, 0 }, { 43814, 10, -4 }, { 3732, 10, -3 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 75947, 10, -4 }, { 67976, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 3176, 10, -3 }, { 23291, 10, -4 }, { 2556, 10, -3 }, { 3112, 10, -3 }, { 3732, 10, -3 }, { 4352, 10, -3 }, { 89282, 10, -4 }, { 75252, 10, -4 }, { 89282, 10, -4 }, { 2866, 10, -3 }, { 44216, 10, -4 }, { 117849, 10, -4 }, { 117849, 10, -4 }, { 2866, 10, -3 }, { 49081, 10, -4 }, { 5135, 10, -3 }, { 42881, 10, -4 }, { 14631, 10, -4 }, { 32648, 10, -4 }, { 14631, 10, -4 }, { 41292, 10, -4 } }, y { { -11488, 10, -4 }, { -8441, 10, -4 }, { -36433, 10, -4 }, { -24535, 10, -4 }, { 23512, 10, -4 }, { 8512, 10, -4 }, { -11488, 10, -4 }, { 3512, 10, -4 }, { 3512, 10, -4 }, { -6488, 10, -4 }, { -6488, 10, -4 }, { -21488, 10, -4 }, { -11488, 10, -4 }, { 18512, 10, -4 }, { 8512, 10, -4 }, { -6488, 10, -4 }, { 23512, 10, -4 }, { -26488, 10, -4 }, { -6488, 10, -4 }, { -21488, 10, -4 }, { -11488, 10, -4 }, { -21488, 10, -4 }, { 33512, 10, -4 }, { -26488, 10, -4 }, { 18512, 10, -4 }, { -2242, 10, -3 }, { 38512, 10, -4 }, { -16488, 10, -4 }, { 38512, 10, -4 }, { 23512, 10, -4 }, { -29852, 10, -4 }, { 33512, 10, -4 }, { -38512, 10, -4 }, { 9712, 10, -4 }, { 2436, 10, -4 }, { 9338, 10, -4 }, { -1738, 10, -4 }, { -1738, 10, -4 }, { -27314, 10, -4 }, { -20411, 10, -4 }, { 13882, 10, -4 }, { 11612, 10, -4 }, { 3143, 10, -4 }, { -6488, 10, -4 }, { -12688, 10, -4 }, { -6488, 10, -4 }, { -288, 10, -4 }, { -24588, 10, -4 }, { -32688, 10, -4 }, { 12312, 10, -4 }, { -16356, 10, -4 }, { -20635, 10, -4 }, { -12341, 10, -4 }, { 44712, 10, -4 }, { 33143, 10, -4 }, { 41612, 10, -4 }, { 43882, 10, -4 }, { 20412, 10, -4 }, { -29204, 10, -4 }, { 36612, 10, -4 }, { -44176, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 13, 13, 17, 17, 18, 19, 20, 21, 22, 23, 25, 26, 27, 30, 31 }, aid2 { 18, 33, 19, 20, 23, 25, 26, 21, 24, 22, 24, 27, 30, 31, 32, 32, 33 } } } } } }, 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 { 671, 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 5 }, { 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 0 }, { 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 8 }, { 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 '00000371E07B3800000000000000000000000000000122400000306000 00000000004801D000001E00000000000C2CE19807320E830004408802A9529000820800242000 0888018E8CC81F663284B53BB7392AE4C6119EA987B8D9928EA000010000104000400002000020 8000000000000000'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-[2-[1,3-benzodioxol-5-ylmethyl(2-furylmethyl)amino]-2-oxo- ethyl]-N-isopropyl-2-methyl-benzamide" }, { 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 "N-[2-[1,3-benzodioxol-5-ylmethyl(2-furanylmethyl)amino]-2-ox oethyl]-2-methyl-N-propan-2-ylbenzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-o xoethyl]-2-methyl-N-propan-2-ylbenzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-o xidanylidene-ethyl]-2-methyl-N-propan-2-yl-benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-[2-[2-furfuryl(piperonyl)amino]-2-keto-ethyl]-N-isopropyl- 2-methyl-benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C26H28N2O5/c1-18(2)28(26(30)22-9-5-4-7-19(22)3)16-2 5(29)27(15-21-8-6-12-31-21)14-20-10-11-23-24(13-20)33-17-32-23/h4-13,18H,14-17 H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "WKSLPYZQARGXFS-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 { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 448199822, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C26H28N2O5" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 44851092, 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=CC=C1C(=O)N(CC(=O)N(CC2=CC3=C(C=C2)OCO3)CC4=CC=CO4)C( C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC1=CC=CC=C1C(=O)N(CC(=O)N(CC2=CC3=C(C=C2)OCO3)CC4=CC=CO4)C( C)C" }, { 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 { 722, 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 { 448199822, 10, -6 } } }, count { heavy-atom 33, 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 } }