PC-Compound ::= { id { id cid 4469208 }, 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 { s, s, f, f, f, f, f, f, f, f, f, f, f, f, f, f, o, 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, h, h, h, h, h, h, h, h, h, h }, charge { { aid 20, value -1 }, { aid 23, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 19, 19, 20, 21, 22, 23, 24, 24, 24, 25, 26, 26, 27, 28, 28, 29, 29, 31, 32, 33, 34, 34, 34, 35, 36, 37, 37, 38, 38, 40, 41, 41, 42, 42, 44 }, aid2 { 17, 18, 25, 26, 35, 38, 25, 25, 27, 27, 30, 30, 30, 35, 35, 36, 36, 43, 43, 43, 32, 34, 23, 23, 39, 31, 37, 39, 51, 27, 28, 29, 30, 31, 45, 33, 46, 32, 33, 47, 39, 48, 49, 36, 43, 40, 41, 40, 42, 50, 44, 52, 44, 53, 54 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, double, single, double, single, 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 }, conformers { { x { { 45981, 10, -4 }, { 45981, 10, -4 }, { 55981, 10, -4 }, { 35981, 10, -4 }, { 55981, 10, -4 }, { 35981, 10, -4 }, { 45981, 10, -4 }, { 55981, 10, -4 }, { 35981, 10, -4 }, { 35981, 10, -4 }, { 55981, 10, -4 }, { 35981, 10, -4 }, { 55981, 10, -4 }, { 45981, 10, -4 }, { 35981, 10, -4 }, { 55981, 10, -4 }, { 55981, 10, -4 }, { 35981, 10, -4 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 49272, 10, -4 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 63301, 10, -4 }, { 77331, 10, -4 } }, y { { 45, 10, -1 }, { -45, 10, -1 }, { 55, 10, -1 }, { 55, 10, -1 }, { 65, 10, -1 }, { 65, 10, -1 }, { 85, 10, -1 }, { 75, 10, -1 }, { 75, 10, -1 }, { -55, 10, -1 }, { -55, 10, -1 }, { -65, 10, -1 }, { -65, 10, -1 }, { -85, 10, -1 }, { -75, 10, -1 }, { -75, 10, -1 }, { 45, 10, -1 }, { 45, 10, -1 }, { 5, 10, -1 }, { 2, 10, 0 }, { 5, 10, -1 }, { -15, 10, -1 }, { 15, 10, -1 }, { -15, 10, -1 }, { 55, 10, -1 }, { 35, 10, -1 }, { 65, 10, -1 }, { 3, 10, 0 }, { 3, 10, 0 }, { 75, 10, -1 }, { 2, 10, 0 }, { 15, 10, -1 }, { 2, 10, 0 }, { 0, 10, 0 }, { -55, 10, -1 }, { -65, 10, -1 }, { -25, 10, -1 }, { -4, 10, 0 }, { -1, 10, 0 }, { -3, 10, 0 }, { -3, 10, 0 }, { -45, 10, -1 }, { -75, 10, -1 }, { -4, 10, 0 }, { 331, 10, -2 }, { 331, 10, -2 }, { 169, 10, -2 }, { -1077, 10, -4 }, { 5826, 10, -4 }, { -269, 10, -2 }, { -119, 10, -2 }, { -269, 10, -2 }, { -512, 10, -2 }, { -431, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 26, 26, 28, 29, 31, 32, 37, 37, 38, 38, 41, 42 }, aid2 { 28, 29, 31, 33, 32, 33, 40, 41, 40, 42, 44, 44 } } } } } }, 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 "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 115, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 21 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 10 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371C07B39C0600000000000000000000000000000000000306000 000000000000014000001F0414000000080CA1D01230C782D0440A890025525372C20800212A10 288818476C8A0E2622E4B19F87382CE4D451F8E807904000000080000020001000010000004000 2000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "N-[3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-2-[4-( 1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-2-nitro-phenoxy]acetamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-2-nitrophenox y]-N-[3-(1,1,2,2,3,3,3-heptafluoropropylthio)phenyl]acetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "N-[3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-2-[4-( 1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-2-nitrophenoxy]acetamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "N-[3-[1,1,2,2,3,3,3-heptakis(fluoranyl)propylsulfanyl]phenyl ]-2-[4-[1,1,2,2,3,3,3-heptakis(fluoranyl)propylsulfonyl]-2-nitro-phenoxy]ethan amide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-2-nitro-pheno xy]-N-[3-(1,1,2,2,3,3,3-heptafluoropropylthio)phenyl]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "InChI=1S/C20H10F14N2O6S2/c21-15(22,17(25,26)27)19(31,32)43-1 0-3-1-2-9(6-10)35-14(37)8-42-13-5-4-11(7-12(13)36(38)39)44(40,41)20(33,34)16(2 3,24)18(28,29)30/h1-7H,8H2,(H,35,37)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "UETLKKPTLFBYAV-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 75, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 703975673, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C20H10F14N2O6S2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 704410845, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1=CC(=CC(=C1)SC(C(C(F)(F)F)(F)F)(F)F)NC(=O)COC2=C(C=C(C=C2) S(=O)(=O)C(C(C(F)(F)F)(F)F)(F)F)[N+](=O)[O-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1=CC(=CC(=C1)SC(C(C(F)(F)F)(F)F)(F)F)NC(=O)COC2=C(C=C(C=C2) S(=O)(=O)C(C(C(F)(F)F)(F)F)(F)F)[N+](=O)[O-]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 152, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 703975673, 10, -6 } } }, count { heavy-atom 44, 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 3 } }