PC-Compounds ::= { { id { id cid 60422990 }, 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 }, element { 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, 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, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20, 20, 20, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 16, 22, 27, 21, 6, 16, 33, 17, 21, 43, 7, 10, 29, 8, 11, 9, 12, 13, 15, 30, 31, 32, 14, 34, 18, 35, 14, 36, 37, 19, 38, 17, 39, 40, 19, 41, 42, 21, 22, 23, 24, 25, 44, 26, 45, 26, 46, 47, 28, 48, 49, 50, 51, 52 }, order { double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 7, bottom 10, below 29, parity any, type tetrahedral } }, 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 }, conformers { { x { { 54641, 10, -4 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 72241, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 72241, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 60201, 10, -4 }, { 68671, 10, -4 }, { 66401, 10, -4 }, { 40611, 10, -4 }, { 40611, 10, -4 }, { 72169, 10, -4 }, { 54641, 10, -4 }, { 40611, 10, -4 }, { 72169, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 86659, 10, -4 }, { 86659, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 50656, 10, -4 }, { 58626, 10, -4 }, { 66401, 10, -4 }, { 68671, 10, -4 }, { 60201, 10, -4 } }, y { { -2673, 10, -4 }, { -27673, 10, -4 }, { -12673, 10, -4 }, { 12327, 10, -4 }, { -12673, 10, -4 }, { 17327, 10, -4 }, { 27327, 10, -4 }, { 32327, 10, -4 }, { 42327, 10, -4 }, { 12327, 10, -4 }, { 32327, 10, -4 }, { 2698, 10, -3 }, { 47327, 10, -4 }, { 42327, 10, -4 }, { 47673, 10, -4 }, { 2327, 10, -4 }, { -2673, 10, -4 }, { 32118, 10, -4 }, { 42535, 10, -4 }, { -27673, 10, -4 }, { -17673, 10, -4 }, { -32673, 10, -4 }, { -32673, 10, -4 }, { -42673, 10, -4 }, { -42673, 10, -4 }, { -47673, 10, -4 }, { -32673, 10, -4 }, { -27673, 10, -4 }, { 11127, 10, -4 }, { 6957, 10, -4 }, { 9227, 10, -4 }, { 17696, 10, -4 }, { 15427, 10, -4 }, { 29227, 10, -4 }, { 2078, 10, -3 }, { 53527, 10, -4 }, { 45427, 10, -4 }, { 53873, 10, -4 }, { 3153, 10, -4 }, { -375, 10, -3 }, { 28998, 10, -4 }, { 45656, 10, -4 }, { -15773, 10, -4 }, { -29573, 10, -4 }, { -45773, 10, -4 }, { -45773, 10, -4 }, { -53873, 10, -4 }, { -37423, 10, -4 }, { -37423, 10, -4 }, { -33043, 10, -4 }, { -24573, 10, -4 }, { -22304, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 7, 7, 8, 8, 9, 9, 11, 12, 13, 15, 18, 20, 20, 22, 23, 24, 25 }, aid2 { 10, 8, 11, 9, 12, 13, 15, 14, 18, 14, 19, 19, 22, 23, 24, 25, 26, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 524, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07B30000000000000000000000000000000000000003060 C0000000000000C15400001E00100000000C2CE198063206C2C004008802215210008208002420 000888818E0CC80C663684B53B963968E6F61188A98798C8E08E80000200001800000000040000 300000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-ethoxy-N-[2-[1-(1-naphthyl)ethylamino]-2-oxo-ethyl]benza mide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-ethoxy-N-[2-[1-(1-naphthalenyl)ethylamino]-2-oxoethyl]be nzamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-ethoxy-N-[2-(1-naphthalen-1-ylethylamino)-2-oxoet hyl]benzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-ethoxy-N-[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl]ben zamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-ethoxy-N-[2-(1-naphthalen-1-ylethylamino)-2-oxidanyliden e-ethyl]benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-ethoxy-N-[2-keto-2-[1-(1-naphthyl)ethylamino]ethyl]benza mide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C23H24N2O3/c1-3-28-21-14-7-6-12-20(21)23(27)24-15 -22(26)25-16(2)18-13-8-10-17-9-4-5-11-19(17)18/h4-14,16H,3,15H2,1-2H3,(H,24,27 )(H,25,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "XNFQHHRUCJNATO-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "376.17869263" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C23H24N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "376.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCOC1=CC=CC=C1C(=O)NCC(=O)NC(C)C2=CC=CC3=CC=CC=C32" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCOC1=CC=CC=C1C(=O)NCC(=O)NC(C)C2=CC=CC3=CC=CC=C32" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 674, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "376.17869263" } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }