PC-Compound ::= { id { id cid 3543743 }, 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, o, o, 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, 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, 1, 1, 2, 2, 2, 2, 3, 3, 6, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 4, 5, 9, 16, 6, 7, 8, 22, 13, 23, 17, 10, 11, 12, 30, 31, 13, 32, 33, 14, 15, 34, 35, 17, 36, 18, 37, 20, 38, 19, 19, 39, 40, 21, 41, 25, 26, 24, 42, 43, 44, 45, 46, 47, 48, 49, 27, 50, 28, 51, 29, 52, 29, 53, 54 }, order { double, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 16, ltop 1, lbottom 38, right 20, rtop 21, rbottom 41, parity any, 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 }, conformers { { x { { 55981, 10, -4 }, { 3, 10, 0 }, { 81962, 10, -4 }, { 65981, 10, -4 }, { 45981, 10, -4 }, { 3, 10, 0 }, { 2, 10, 0 }, { 4, 10, 0 }, { 55981, 10, -4 }, { 4732, 10, -3 }, { 64641, 10, -4 }, { 4732, 10, -3 }, { 73301, 10, -4 }, { 3866, 10, -3 }, { 55981, 10, -4 }, { 55981, 10, -4 }, { 3866, 10, -3 }, { 55981, 10, -4 }, { 4732, 10, -3 }, { 4732, 10, -3 }, { 4732, 10, -3 }, { 3, 10, 0 }, { 90622, 10, -4 }, { 2134, 10, -3 }, { 55981, 10, -4 }, { 3866, 10, -3 }, { 55981, 10, -4 }, { 3866, 10, -3 }, { 4732, 10, -3 }, { 452, 10, -2 }, { 41215, 10, -4 }, { 60656, 10, -4 }, { 68626, 10, -4 }, { 77287, 10, -4 }, { 69316, 10, -4 }, { 33291, 10, -4 }, { 6135, 10, -3 }, { 6135, 10, -3 }, { 6135, 10, -3 }, { 4732, 10, -3 }, { 41951, 10, -4 }, { 3212, 10, -3 }, { 36106, 10, -4 }, { 93722, 10, -4 }, { 95991, 10, -4 }, { 87522, 10, -4 }, { 1824, 10, -3 }, { 1597, 10, -3 }, { 2444, 10, -3 }, { 6135, 10, -3 }, { 33291, 10, -4 }, { 6135, 10, -3 }, { 33291, 10, -4 }, { 4732, 10, -3 } }, y { { 125, 10, -2 }, { -425, 10, -2 }, { -25, 10, -2 }, { 125, 10, -2 }, { 125, 10, -2 }, { -325, 10, -2 }, { -425, 10, -2 }, { -425, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { -125, 10, -2 }, { 25, 10, -2 }, { -175, 10, -2 }, { -175, 10, -2 }, { 225, 10, -2 }, { -275, 10, -2 }, { -275, 10, -2 }, { -325, 10, -2 }, { 275, 10, -2 }, { 375, 10, -2 }, { -525, 10, -2 }, { 25, 10, -2 }, { -575, 10, -2 }, { 425, 10, -2 }, { 425, 10, -2 }, { 525, 10, -2 }, { 525, 10, -2 }, { 575, 10, -2 }, { 3326, 10, -4 }, { -3577, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { -144, 10, -2 }, { -144, 10, -2 }, { 256, 10, -2 }, { -306, 10, -2 }, { -387, 10, -2 }, { 244, 10, -2 }, { -58326, 10, -4 }, { -51423, 10, -4 }, { -2869, 10, -4 }, { 56, 10, -2 }, { 7869, 10, -4 }, { -52131, 10, -4 }, { -606, 10, -2 }, { -62869, 10, -4 }, { 394, 10, -2 }, { 394, 10, -2 }, { 556, 10, -2 }, { 556, 10, -2 }, { 637, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 12, 14, 15, 16, 17, 18, 21, 21, 25, 26, 27, 28 }, aid2 { 14, 15, 17, 18, 20, 19, 19, 25, 26, 27, 28, 29, 29 } } } } } }, 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 { 702, 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 7 }, { 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 11 }, { 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 '00000371E07A3800600000000000000000000000000000000000306000 000000000000014000001E04004000000C04E5D806B20682000402800220420070C20000202000 0888000E0C880A262280911385300864C011988807B0C0100E0000010000000000000002000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "[3-[[2-methoxyethyl(styrylsulfonyl)amino]methyl]phenyl] ethanesulfonate" }, { 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 "ethanesulfonic acid [3-[[2-methoxyethyl(2-phenylethenylsulfonyl)amino]methyl]phenyl] ester" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "[3-[[2-methoxyethyl(2-phenylethenylsulfonyl)amino]methyl]phe nyl] ethanesulfonate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "[3-[[2-methoxyethyl(2-phenylethenylsulfonyl)amino]methyl]phe nyl] ethanesulfonate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "ethanesulfonic acid [3-[[2-methoxyethyl(styrylsulfonyl)amino]methyl]phenyl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "InChI=1S/C20H25NO6S2/c1-3-29(24,25)27-20-11-7-10-19(16-20)17 -21(13-14-26-2)28(22,23)15-12-18-8-5-4-6-9-18/h4-12,15-16H,3,13-14,17H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "DGMGVGLJDXGPOE-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 { 28, 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 { 43911233, 10, -5 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C20H25NO6S2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 4395456, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCS(=O)(=O)OC1=CC=CC(=C1)CN(CCOC)S(=O)(=O)C=CC2=CC=CC=C2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCS(=O)(=O)OC1=CC=CC(=C1)CN(CCOC)S(=O)(=O)C=CC2=CC=CC=C2" }, { 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 { 107, 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 { 43911233, 10, -5 } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } }