PC-Compound ::= { id { id cid 4094982 }, 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 }, element { s, o, o, o, o, n, 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, h, h, h, h }, charge { { aid 4, value -1 }, { aid 6, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 2, 3, 19, 22, 6, 6, 24, 8, 9, 29, 30, 10, 31, 32, 11, 33, 34, 12, 35, 36, 13, 37, 38, 14, 39, 40, 15, 41, 42, 16, 43, 44, 17, 45, 46, 18, 47, 48, 19, 49, 50, 20, 51, 52, 53, 54, 21, 55, 56, 23, 57, 58, 24, 25, 59, 60, 61, 26, 27, 62, 28, 63, 28, 64, 65 }, order { double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, conformers { { x { { 45981, 10, -4 }, { 55981, 10, -4 }, { 35981, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 97942, 10, -4 }, { 54641, 10, -4 }, { 97942, 10, -4 }, { 45981, 10, -4 }, { 106603, 10, -4 }, { 106603, 10, -4 }, { 45981, 10, -4 }, { 115263, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 69841, 10, -4 }, { 65856, 10, -4 }, { 82742, 10, -4 }, { 86728, 10, -4 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 78501, 10, -4 }, { 74516, 10, -4 }, { 61181, 10, -4 }, { 57196, 10, -4 }, { 91403, 10, -4 }, { 95388, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 87162, 10, -4 }, { 83176, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 100063, 10, -4 }, { 104048, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 95822, 10, -4 }, { 91836, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 108723, 10, -4 }, { 112708, 10, -4 }, { 104482, 10, -4 }, { 100497, 10, -4 }, { 118363, 10, -4 }, { 120632, 10, -4 }, { 112163, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 } }, y { { -45, 10, -1 }, { -45, 10, -1 }, { -45, 10, -1 }, { -6, 10, 0 }, { -45, 10, -1 }, { -55, 10, -1 }, { 1, 10, 0 }, { 15, 10, -1 }, { 0, 10, 0 }, { 25, 10, -1 }, { -5, 10, -1 }, { 3, 10, 0 }, { -15, 10, -1 }, { 4, 10, 0 }, { -2, 10, 0 }, { 45, 10, -1 }, { -3, 10, 0 }, { 55, 10, -1 }, { -35, 10, -1 }, { 6, 10, 0 }, { 7, 10, 0 }, { -55, 10, -1 }, { 75, 10, -1 }, { -6, 10, 0 }, { -6, 10, 0 }, { -7, 10, 0 }, { -7, 10, 0 }, { -75, 10, -1 }, { 15826, 10, -4 }, { 8923, 10, -4 }, { 9174, 10, -4 }, { 16077, 10, -4 }, { -5826, 10, -4 }, { 1077, 10, -4 }, { 30826, 10, -4 }, { 23923, 10, -4 }, { 826, 10, -4 }, { -6077, 10, -4 }, { 24174, 10, -4 }, { 31077, 10, -4 }, { -20826, 10, -4 }, { -13923, 10, -4 }, { 45826, 10, -4 }, { 38923, 10, -4 }, { -14174, 10, -4 }, { -21077, 10, -4 }, { 39174, 10, -4 }, { 46077, 10, -4 }, { -35826, 10, -4 }, { -28923, 10, -4 }, { 60826, 10, -4 }, { 53923, 10, -4 }, { -29174, 10, -4 }, { -36077, 10, -4 }, { 54174, 10, -4 }, { 61077, 10, -4 }, { 75826, 10, -4 }, { 68923, 10, -4 }, { 69631, 10, -4 }, { 781, 10, -2 }, { 80369, 10, -4 }, { -569, 10, -2 }, { -731, 10, -2 }, { -731, 10, -2 }, { -812, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 22, 22, 24, 25, 26, 27 }, aid2 { 24, 25, 26, 27, 28, 28 } } } } } }, 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 { 496, 10, 0 } }, { 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 4 }, { 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 0 }, { 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 16 }, { 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 '00000371F07A3800400000000000000000000000000000000000300000 000000000000010000001C04040000000808855000B2C18010400A810024424370C20000200A10 28881C00648A082022A0919180200060800028C807108080000000000000000100000000000000 0200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "1-hexadecylsulfonyl-2-nitro-benzene" }, { 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 "1-hexadecylsulfonyl-2-nitrobenzene" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "1-hexadecylsulfonyl-2-nitrobenzene" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "1-hexadecylsulfonyl-2-nitro-benzene" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "1-cetylsulfonyl-2-nitro-benzene" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "InChI=1S/C22H37NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20- 28(26,27)22-19-16-15-18-21(22)23(24)25/h15-16,18-19H,2-14,17,20H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "AJLIPJZNQMZDJZ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 88, 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 { 41124433, 10, -5 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C22H37NO4S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 41159848, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCCCCCCCCCCCCCCCS(=O)(=O)C1=CC=CC=C1[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 "CCCCCCCCCCCCCCCCS(=O)(=O)C1=CC=CC=C1[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 { 883, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 41124433, 10, -5 } } }, count { heavy-atom 28, 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 1 } }