PC-Compound ::= { id { id cid 53383347 }, 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 }, element { o, o, o, n, 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, 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, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 29, 30, 30, 31 }, aid2 { 10, 16, 23, 31, 9, 12, 16, 8, 10, 34, 17, 18, 32, 13, 14, 15, 10, 11, 33, 19, 20, 17, 21, 35, 42, 43, 39, 40, 41, 36, 37, 38, 18, 22, 23, 24, 44, 25, 45, 26, 46, 27, 47, 29, 28, 48, 28, 49, 27, 50, 51, 32, 30, 52, 31, 53, 54 }, order { double, double, single, single, single, single, single, single, single, single, single, double, triple, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 9, above 4, top 10, bottom 11, below 33, 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 }, conformers { { x { { 80622, 10, -4 }, { 45981, 10, -4 }, { 44936, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 75622, 10, -4 }, { 85622, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 80901, 10, -4 }, { 80901, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 89962, 10, -4 }, { 89962, 10, -4 }, { 3732, 10, -3 }, { 36845, 10, -4 }, { 30154, 10, -4 }, { 35154, 10, -4 }, { 2866, 10, -3 }, { 68671, 10, -4 }, { 66592, 10, -4 }, { 86182, 10, -4 }, { 90991, 10, -4 }, { 88722, 10, -4 }, { 80252, 10, -4 }, { 70252, 10, -4 }, { 72522, 10, -4 }, { 80991, 10, -4 }, { 94651, 10, -4 }, { 92382, 10, -4 }, { 45981, 10, -4 }, { 6001, 10, -3 }, { 80829, 10, -4 }, { 80829, 10, -4 }, { 31951, 10, -4 }, { 45981, 10, -4 }, { 95319, 10, -4 }, { 95319, 10, -4 }, { 35556, 10, -4 }, { 23988, 10, -4 }, { 32632, 10, -4 } }, y { { -6682, 10, -4 }, { 3318, 10, -4 }, { 33263, 10, -4 }, { 3318, 10, -4 }, { -21682, 10, -4 }, { 23318, 10, -4 }, { -31682, 10, -4 }, { -26682, 10, -4 }, { -6682, 10, -4 }, { -11682, 10, -4 }, { -11682, 10, -4 }, { 8318, 10, -4 }, { -31682, 10, -4 }, { -35342, 10, -4 }, { -18022, 10, -4 }, { 8318, 10, -4 }, { 18318, 10, -4 }, { 18318, 10, -4 }, { -6682, 10, -4 }, { -21682, 10, -4 }, { 2971, 10, -4 }, { 23665, 10, -4 }, { 23318, 10, -4 }, { -11682, 10, -4 }, { -26682, 10, -4 }, { 811, 10, -3 }, { 18526, 10, -4 }, { -21682, 10, -4 }, { 19251, 10, -4 }, { 26682, 10, -4 }, { 35342, 10, -4 }, { -26682, 10, -4 }, { -3582, 10, -4 }, { -24782, 10, -4 }, { -37051, 10, -4 }, { -21122, 10, -4 }, { -12652, 10, -4 }, { -14922, 10, -4 }, { -32242, 10, -4 }, { -40712, 10, -4 }, { -38442, 10, -4 }, { -34782, 10, -4 }, { -26313, 10, -4 }, { -482, 10, -4 }, { -24782, 10, -4 }, { -3228, 10, -4 }, { 29864, 10, -4 }, { -8582, 10, -4 }, { -32882, 10, -4 }, { 4989, 10, -4 }, { 21647, 10, -4 }, { 13186, 10, -4 }, { 26034, 10, -4 }, { 41006, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 4, 6, 6, 9, 11, 11, 12, 12, 16, 17, 19, 20, 21, 22, 23, 24, 25, 26, 29, 30 }, aid2 { 23, 31, 12, 16, 17, 18, 10, 19, 20, 17, 21, 18, 22, 24, 25, 26, 27, 29, 28, 28, 27, 30, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.09.13" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.384", software "Cactvs", source "xemistry.com", release "2011.12.21" }, value fval { 8, 10, 2 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.12.21" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.12.21" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.12.21" }, 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 "2011.12.21" }, value binary '00000371E07BB000000000000000000000000000000120000000306080 00000000000081D000001E00100000000CACE1980632C483C00440B807AD72D404A20800252200 088801AE7CD80CE6BECCB5BB963928E6F611C8E98F98C8C08E4000000000000020800000000000 0040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2011.12.21" }, value sval "N-tert-butyl-2-(4-cyanophenyl)-2-[3-(2-furyl)-2-oxo-quinoxal in-1-yl]acetamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2011.12.21" }, value sval "N-tert-butyl-2-(4-cyanophenyl)-2-[3-(2-furanyl)-2-oxo-1-quin oxalinyl]acetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2011.12.21" }, value sval "N-tert-butyl-2-(4-cyanophenyl)-2-[3-(furan-2-yl)-2-oxoquinox alin-1-yl]acetamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2011.12.21" }, value sval "N-tert-butyl-2-(4-cyanophenyl)-2-[3-(furan-2-yl)-2-oxidanyli dene-quinoxalin-1-yl]ethanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2011.12.21" }, value sval "N-tert-butyl-2-(4-cyanophenyl)-2-[3-(2-furyl)-2-keto-quinoxa lin-1-yl]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2011.12.21" }, value sval "InChI=1S/C25H22N4O3/c1-25(2,3)28-23(30)22(17-12-10-16(15-26) 11-13-17)29-19-8-5-4-7-18(19)27-21(24(29)31)20-9-6-14-32-20/h4-14,22H,1-3H3,(H ,28,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2011.12.21" }, value sval "WVDGEVCIHZGGCG-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.12.21" }, value fval { 37, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.12.21" }, value fval { 426169191, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.12.21" }, value sval "C25H22N4O3" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.12.21" }, value fval { 42646718, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2011.12.21" }, value sval "CC(C)(C)NC(=O)C(C1=CC=C(C=C1)C#N)N2C3=CC=CC=C3N=C(C2=O)C4=CC =CO4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2011.12.21" }, value sval "CC(C)(C)NC(=O)C(C1=CC=C(C=C1)C#N)N2C3=CC=CC=C3N=C(C2=O)C4=CC =CO4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.12.21" }, value fval { 987, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.12.21" }, value fval { 426169191, 10, -6 } } }, count { heavy-atom 32, 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 2 } }