PC-Compound ::= { id { id cid 1098529 }, 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, 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, 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, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 10, 10, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 21, 22, 22, 23, 23, 25, 25, 25, 25, 26, 26, 26, 28, 28, 28, 29, 29, 29 }, aid2 { 2, 3, 8, 12, 11, 18, 27, 24, 29, 27, 9, 11, 14, 15, 11, 13, 30, 31, 16, 17, 21, 32, 33, 19, 34, 20, 35, 22, 36, 23, 37, 19, 20, 38, 39, 40, 41, 42, 24, 43, 24, 44, 26, 27, 45, 46, 28, 47, 48, 49, 50, 51, 52, 53, 54 }, order { double, double, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, 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 { { 63301, 10, -4 }, { 58301, 10, -4 }, { 68301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 97942, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 97942, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 80622, 10, -4 }, { 66592, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 94651, 10, -4 }, { 80622, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 3112, 10, -3 }, { 3732, 10, -3 }, { 4352, 10, -3 }, { 104142, 10, -4 }, { 97942, 10, -4 }, { 91742, 10, -4 } }, y { { 225, 10, -2 }, { 3116, 10, -3 }, { 1384, 10, -3 }, { 325, 10, -2 }, { -225, 10, -2 }, { 425, 10, -2 }, { -225, 10, -2 }, { 175, 10, -2 }, { 75, 10, -2 }, { 175, 10, -2 }, { 225, 10, -2 }, { 275, 10, -2 }, { 225, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { 225, 10, -2 }, { 375, 10, -2 }, { -125, 10, -2 }, { -75, 10, -2 }, { -75, 10, -2 }, { 175, 10, -2 }, { 275, 10, -2 }, { 425, 10, -2 }, { 375, 10, -2 }, { -375, 10, -2 }, { -425, 10, -2 }, { -275, 10, -2 }, { -525, 10, -2 }, { 525, 10, -2 }, { 1275, 10, -3 }, { 1275, 10, -3 }, { 2725, 10, -3 }, { 2725, 10, -3 }, { 56, 10, -2 }, { 56, 10, -2 }, { 163, 10, -2 }, { 406, 10, -2 }, { -106, 10, -2 }, { -106, 10, -2 }, { 22869, 10, -4 }, { 144, 10, -2 }, { 12131, 10, -4 }, { 244, 10, -2 }, { 487, 10, -2 }, { -43326, 10, -4 }, { -36423, 10, -4 }, { -36674, 10, -4 }, { -43577, 10, -4 }, { -525, 10, -2 }, { -587, 10, -2 }, { -525, 10, -2 }, { 525, 10, -2 }, { 587, 10, -2 }, { 525, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 12, 12, 14, 15, 16, 17, 18, 18, 22, 23 }, aid2 { 14, 15, 16, 17, 19, 20, 22, 23, 19, 20, 24, 24 } } } } } }, 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 { 628, 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 6 }, { 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 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 '00000371E07A3800400000000000000000000000000000000000306000 000000000000014000001E0400400000080C81D00232CF82000402880025D25870C20810212200 088819066C880C2632C4B19B863A28E4C411C8E807B040000000C0000000000000018000000000 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 "[4-[butanoyl-(4-methoxyphenyl)sulfonyl-amino]phenyl] butanoate" }, { 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 "butanoic acid [4-[(4-methoxyphenyl)sulfonyl-(1-oxobutyl)amino]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 "[4-[butanoyl-(4-methoxyphenyl)sulfonylamino]phenyl] butanoate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "[4-[butanoyl-(4-methoxyphenyl)sulfonyl-amino]phenyl] butanoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "butyric acid [4-[butyryl-(4-methoxyphenyl)sulfonyl-amino]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/C21H25NO6S/c1-4-6-20(23)22(29(25,26)19-14-12-17(27- 3)13-15-19)16-8-10-18(11-9-16)28-21(24)7-5-2/h8-15H,4-7H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "NJQPECIPUFUMSJ-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 { 38, 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 { 419140259, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C21H25NO6S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 4194913, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCCC(=O)N(C1=CC=C(C=C1)OC(=O)CCC)S(=O)(=O)C2=CC=C(C=C2)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCCC(=O)N(C1=CC=C(C=C1)OC(=O)CCC)S(=O)(=O)C2=CC=C(C=C2)OC" }, { 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 { 984, 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 { 419140259, 10, -6 } } }, count { heavy-atom 29, 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 } }