PC-Compounds ::= { { id { id cid 208905 }, 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, 62, 63, 64, 65, 66, 67, 68 }, element { o, o, o, o, o, o, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 25, 27, 28, 28, 28, 28, 30, 30, 30, 31, 31, 32, 32, 32, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 14, 16, 10, 48, 23, 34, 26, 35, 9, 27, 29, 11, 12, 43, 20, 29, 53, 33, 11, 14, 36, 37, 38, 13, 39, 40, 15, 41, 42, 44, 45, 18, 19, 17, 22, 21, 27, 23, 46, 24, 47, 21, 25, 49, 25, 50, 26, 26, 51, 52, 31, 29, 30, 54, 55, 32, 56, 57, 33, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 2, top 11, bottom 14, below 36, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, conformers { { x { { 115263, 10, -4 }, { 97942, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 140673, 10, -4 }, { 141244, 10, -4 }, { 80622, 10, -4 }, { 149904, 10, -4 }, { 137583, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 106603, 10, -4 }, { 54641, 10, -4 }, { 123923, 10, -4 }, { 132583, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 141244, 10, -4 }, { 141244, 10, -4 }, { 123923, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 132583, 10, -4 }, { 3732, 10, -3 }, { 132583, 10, -4 }, { 158564, 10, -4 }, { 149904, 10, -4 }, { 158564, 10, -4 }, { 124493, 10, -4 }, { 167224, 10, -4 }, { 127583, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 92573, 10, -4 }, { 85297, 10, -4 }, { 93267, 10, -4 }, { 67976, 10, -4 }, { 75947, 10, -4 }, { 67287, 10, -4 }, { 59316, 10, -4 }, { 80622, 10, -4 }, { 102617, 10, -4 }, { 110588, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 92573, 10, -4 }, { 146613, 10, -4 }, { 118554, 10, -4 }, { 31951, 10, -4 }, { 132583, 10, -4 }, { 155273, 10, -4 }, { 16467, 10, -3 }, { 160685, 10, -4 }, { 152458, 10, -4 }, { 156444, 10, -4 }, { 118597, 10, -4 }, { 164124, 10, -4 }, { 172594, 10, -4 }, { 170324, 10, -4 }, { 123939, 10, -4 }, { 3422, 10, -3 }, { 31951, 10, -4 }, { 4042, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 } }, y { { 12306, 10, -4 }, { 22306, 10, -4 }, { -17694, 10, -4 }, { -7694, 10, -4 }, { 28184, 10, -4 }, { -22694, 10, -4 }, { 12306, 10, -4 }, { -7694, 10, -4 }, { 37694, 10, -4 }, { 12306, 10, -4 }, { 7306, 10, -4 }, { 7306, 10, -4 }, { 12306, 10, -4 }, { 7306, 10, -4 }, { 7306, 10, -4 }, { 7306, 10, -4 }, { 12306, 10, -4 }, { -2694, 10, -4 }, { 12306, 10, -4 }, { -2694, 10, -4 }, { 7306, 10, -4 }, { -2694, 10, -4 }, { -7694, 10, -4 }, { 7306, 10, -4 }, { -7694, 10, -4 }, { -2694, 10, -4 }, { 22306, 10, -4 }, { -22694, 10, -4 }, { -17694, 10, -4 }, { -32694, 10, -4 }, { 28184, 10, -4 }, { -37694, 10, -4 }, { 37694, 10, -4 }, { -22694, 10, -4 }, { -2694, 10, -4 }, { 15406, 10, -4 }, { 2556, 10, -4 }, { 2556, 10, -4 }, { 2556, 10, -4 }, { 2556, 10, -4 }, { 17055, 10, -4 }, { 17055, 10, -4 }, { 18506, 10, -4 }, { 2556, 10, -4 }, { 2556, 10, -4 }, { -5794, 10, -4 }, { 18506, 10, -4 }, { 25406, 10, -4 }, { 10406, 10, -4 }, { -5794, 10, -4 }, { 10406, 10, -4 }, { -13894, 10, -4 }, { -4594, 10, -4 }, { -23771, 10, -4 }, { -16868, 10, -4 }, { -31618, 10, -4 }, { -3852, 10, -3 }, { 26268, 10, -4 }, { -43064, 10, -4 }, { -40794, 10, -4 }, { -32325, 10, -4 }, { 4271, 10, -3 }, { -17325, 10, -4 }, { -25794, 10, -4 }, { -28064, 10, -4 }, { 2675, 10, -4 }, { 406, 10, -4 }, { -8064, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 9, 10, 15, 15, 16, 16, 17, 18, 19, 20, 20, 22, 23, 24, 27, 31 }, aid2 { 9, 27, 33, 2, 18, 19, 17, 22, 21, 23, 24, 21, 25, 25, 26, 26, 31, 33 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 612, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 14 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371F07B38000000000000000000000000000001600000003060 0000000000000001D000001E00140800000C1CE19A063EC692D00600A902B57752008208002522 002898A13EECDA0F373EC4B59B8639EAE7F419DBE9C7BCD8B28E20400140000840004080028000 108000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxy-prop oxy]-3-isoxazol-5-yl-phenyl]butanamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropo xy]-3-(5-isoxazolyl)phenyl]butanamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydro xypropoxy]-3-(1,2-oxazol-5-yl)phenyl]butanamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropo xy]-3-(1,2-oxazol-5-yl)phenyl]butanamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxidanyl-pro poxy]-3-(1,2-oxazol-5-yl)phenyl]butanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[4-[3-(homoveratrylamino)-2-hydroxy-propoxy]-3-isoxazol- 5-yl-phenyl]butyramide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C26H33N3O6/c1-4-5-26(31)29-19-7-9-22(21(15-19)23- 11-13-28-35-23)34-17-20(30)16-27-12-10-18-6-8-24(32-2)25(14-18)33-3/h6-9,11,13 -15,20,27,30H,4-5,10,12,16-17H2,1-3H3,(H,29,31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "CGUIWXDBHIFQJV-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 29, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "483.23693578" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C26H33N3O6" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "483.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCC(=O)NC1=CC(=C(C=C1)OCC(CNCCC2=CC(=C(C=C2)OC)OC)O)C3=CC =NO3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCC(=O)NC1=CC(=C(C=C1)OCC(CNCCC2=CC(=C(C=C2)OC)OC)O)C3=CC =NO3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 115, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "483.23693578" } }, count { heavy-atom 35, 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 3 } } }