PC-Compound ::= { id { id cid 5717202 }, 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 }, element { f, f, f, f, f, f, o, o, o, o, n, n, n, 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 }, charge { { aid 9, value -1 }, { aid 17, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 8, 9, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 19, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 36, 36, 36, 37, 38, 39, 39, 40, 41, 41, 42 }, aid2 { 27, 27, 27, 28, 28, 28, 21, 26, 38, 17, 17, 18, 19, 20, 20, 26, 20, 29, 26, 29, 16, 29, 54, 37, 55, 40, 22, 24, 23, 25, 27, 28, 43, 30, 44, 31, 45, 32, 46, 33, 47, 34, 48, 35, 49, 34, 50, 35, 51, 52, 53, 37, 38, 39, 56, 40, 41, 57, 42, 42, 58, 59 }, order { single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 36, ltop 38, lbottom 39, right 37, rtop 16, rbottom 56, parity same, type planar } }, 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 }, conformers { { x { { 71962, 10, -4 }, { 81962, 10, -4 }, { 61962, 10, -4 }, { 89282, 10, -4 }, { 85622, 10, -4 }, { 75622, 10, -4 }, { 63301, 10, -4 }, { 97942, 10, -4 }, { 123923, 10, -4 }, { 106603, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 115263, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 115263, 10, -4 }, { 115263, 10, -4 }, { 123923, 10, -4 }, { 123923, 10, -4 }, { 66592, 10, -4 }, { 4269, 10, -3 }, { 31951, 10, -4 }, { 2866, 10, -3 }, { 6001, 10, -3 }, { 2866, 10, -3 }, { 31951, 10, -4 }, { 14631, 10, -4 }, { 6001, 10, -3 }, { 14631, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 115263, 10, -4 }, { 129292, 10, -4 }, { 129292, 10, -4 } }, y { { 425, 10, -2 }, { 325, 10, -2 }, { 325, 10, -2 }, { 125, 10, -2 }, { 2616, 10, -3 }, { 884, 10, -3 }, { 175, 10, -2 }, { 75, 10, -2 }, { 225, 10, -2 }, { 225, 10, -2 }, { -125, 10, -2 }, { 25, 10, -2 }, { -125, 10, -2 }, { 25, 10, -2 }, { -125, 10, -2 }, { -75, 10, -2 }, { 175, 10, -2 }, { -75, 10, -2 }, { -225, 10, -2 }, { -75, 10, -2 }, { 225, 10, -2 }, { 25, 10, -2 }, { -275, 10, -2 }, { -125, 10, -2 }, { -275, 10, -2 }, { 75, 10, -2 }, { 325, 10, -2 }, { 175, 10, -2 }, { -75, 10, -2 }, { 75, 10, -2 }, { -375, 10, -2 }, { -75, 10, -2 }, { -375, 10, -2 }, { 25, 10, -2 }, { -425, 10, -2 }, { -75, 10, -2 }, { -125, 10, -2 }, { 25, 10, -2 }, { -125, 10, -2 }, { 75, 10, -2 }, { -75, 10, -2 }, { 25, 10, -2 }, { 256, 10, -2 }, { 56, 10, -2 }, { -244, 10, -2 }, { -187, 10, -2 }, { -244, 10, -2 }, { 137, 10, -2 }, { -406, 10, -2 }, { -106, 10, -2 }, { -406, 10, -2 }, { 56, 10, -2 }, { -487, 10, -2 }, { -187, 10, -2 }, { -13, 10, -2 }, { -187, 10, -2 }, { -187, 10, -2 }, { -106, 10, -2 }, { 56, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 12, 13, 13, 14, 14, 18, 18, 19, 19, 22, 23, 24, 25, 30, 31, 32, 33 }, aid2 { 20, 26, 20, 29, 26, 29, 22, 24, 23, 25, 30, 31, 32, 33, 34, 35, 34, 35 } } } } } }, 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 "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 102, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 16 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 8 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value binary '00000371E07BB9C00000000000000000000000000000000000003C6081 00000000000001D000001F001C0000000C1CE1901631D0877A5400A902A4566700820009210282 2DA8818064C8882862C099918C2008688002C8C9E7100000000000000000000000000000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "(6Z)-2-nitro-6-[[2-[4-(N-phenylanilino)-6-[2,2,2-trifluoro-1 -(trifluoromethyl)ethoxy]-1,3,5-triazin-2-yl]hydrazino]methylene]cyclohexa-2,4 -dien-1-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "(6Z)-6-[[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(N-phen ylanilino)-1,3,5-triazin-2-yl]hydrazo]methylidene]-2-nitro-1-cyclohexa-2,4-die none" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "(6Z)-6-[[2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-(N-ph enylanilino)-1,3,5-triazin-2-yl]hydrazinyl]methylidene]-2-nitrocyclohexa-2,4-d ien-1-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "(6Z)-6-[[2-[4-(diphenylamino)-6-[1,1,1,3,3,3-hexakis(fluoran yl)propan-2-yloxy]-1,3,5-triazin-2-yl]hydrazinyl]methylidene]-2-nitro-cyclohex a-2,4-dien-1-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "(6Z)-2-nitro-6-[[N '-[4-(N-phenylanilino)-6-[2,2,2-trifluoro-1-(trifluoromethyl)ethoxy]-s-triazin -2-yl]hydrazino]methylene]cyclohexa-2,4-dien-1-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C25H17F6N7O4/c26-24(27,28)20(25(29,30)31)42-23-34-2 1(36-32-14-15-8-7-13-18(19(15)39)38(40)41)33-22(35-23)37(16-9-3-1-4-10-16)17-1 1-5-2-6-12-17/h1-14,20,32H,(H,33,34,35,36)/b15-14-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "VSLZZRVQJFZFBP-PFONDFGASA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { 83, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 593124621, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C25H17F6N7O4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 593437399, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "C1=CC=C(C=C1)N(C2=CC=CC=C2)C3=NC(=NC(=N3)NNC=C4C=CC=C(C4=O)[ N+](=O)[O-])OC(C(F)(F)F)C(F)(F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "C1=CC=C(C=C1)N(C2=CC=CC=C2)C3=NC(=NC(=N3)NN/C=C\4/C=CC=C(C4= O)[N+](=O)[O-])OC(C(F)(F)F)C(F)(F)F" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 138, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 593124621, 10, -6 } } }, count { heavy-atom 42, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 12 } }