PC-Compound ::= { id { id cid 3392731 }, 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, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81 }, element { s, 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, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 32, 32, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 31, 32, 23, 35, 81, 35, 15, 23, 66, 22, 23, 24, 8, 9, 10, 36, 12, 37, 38, 11, 39, 40, 14, 41, 42, 13, 43, 44, 13, 45, 46, 47, 48, 16, 49, 50, 17, 18, 51, 22, 52, 53, 20, 56, 57, 19, 54, 55, 21, 60, 61, 21, 58, 59, 62, 63, 64, 65, 25, 67, 68, 26, 69, 70, 27, 28, 29, 71, 30, 72, 31, 73, 31, 74, 33, 34, 35, 75, 76, 77, 78, 79, 80 }, order { single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81 }, conformers { { x { { 63301, 10, -4 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 66962, 10, -4 }, { 76962, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 74516, 10, -4 }, { 78501, 10, -4 }, { 93267, 10, -4 }, { 85297, 10, -4 }, { 65856, 10, -4 }, { 69841, 10, -4 }, { 104048, 10, -4 }, { 100063, 10, -4 }, { 85297, 10, -4 }, { 93267, 10, -4 }, { 100063, 10, -4 }, { 104048, 10, -4 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 3732, 10, -3 }, { 57196, 10, -4 }, { 61181, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 5135, 10, -3 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 77331, 10, -4 }, { 49272, 10, -4 }, { 77331, 10, -4 }, { 49272, 10, -4 }, { 72331, 10, -4 }, { 63862, 10, -4 }, { 61592, 10, -4 }, { 71592, 10, -4 }, { 80062, 10, -4 }, { 82331, 10, -4 }, { 85991, 10, -4 } }, y { { 4095, 10, -3 }, { -1405, 10, -3 }, { 6095, 10, -3 }, { 4595, 10, -3 }, { -2905, 10, -3 }, { -1405, 10, -3 }, { -4905, 10, -3 }, { -5905, 10, -3 }, { -4405, 10, -3 }, { -4405, 10, -3 }, { -4905, 10, -3 }, { -6405, 10, -3 }, { -5905, 10, -3 }, { -3405, 10, -3 }, { -3405, 10, -3 }, { -2905, 10, -3 }, { -2905, 10, -3 }, { -4405, 10, -3 }, { -4905, 10, -3 }, { -3405, 10, -3 }, { -4405, 10, -3 }, { -1905, 10, -3 }, { -1905, 10, -3 }, { -405, 10, -3 }, { 95, 10, -3 }, { 1095, 10, -3 }, { 1595, 10, -3 }, { 1595, 10, -3 }, { 2595, 10, -3 }, { 2595, 10, -3 }, { 3095, 10, -3 }, { 4595, 10, -3 }, { 5461, 10, -3 }, { 3729, 10, -3 }, { 5095, 10, -3 }, { -4285, 10, -3 }, { -57973, 10, -4 }, { -64876, 10, -4 }, { -393, 10, -2 }, { -393, 10, -2 }, { -42973, 10, -4 }, { -49876, 10, -4 }, { -50127, 10, -4 }, { -43224, 10, -4 }, { -688, 10, -2 }, { -688, 10, -2 }, { -64876, 10, -4 }, { -57973, 10, -4 }, { -35127, 10, -4 }, { -28224, 10, -4 }, { -2785, 10, -3 }, { -27973, 10, -4 }, { -34876, 10, -4 }, { -49876, 10, -4 }, { -42973, 10, -4 }, { -243, 10, -2 }, { -243, 10, -2 }, { -28224, 10, -4 }, { -35127, 10, -4 }, { -538, 10, -2 }, { -538, 10, -2 }, { -42973, 10, -4 }, { -49876, 10, -4 }, { -20127, 10, -4 }, { -13224, 10, -4 }, { -3215, 10, -3 }, { 1776, 10, -4 }, { -5127, 10, -4 }, { -4876, 10, -4 }, { 2027, 10, -4 }, { 1285, 10, -3 }, { 1285, 10, -3 }, { 2905, 10, -3 }, { 2905, 10, -3 }, { 5771, 10, -3 }, { 5998, 10, -3 }, { 5151, 10, -3 }, { 3419, 10, -3 }, { 3192, 10, -3 }, { 4039, 10, -3 }, { 6405, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 26, 26, 27, 28, 29, 30 }, aid2 { 27, 28, 29, 30, 31, 31 } } } } } }, 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 { 636, 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 2 }, { 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 12 }, { 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 '00000371F07B30004000000000000000000000000000000000003060C0 000000000000010000001E04100800000D28C1D804330983C00208880220D21800020000200810 088899080088882022A09111846000289602A888071080800E1000000000000000200000000000 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 "2-[4-[2-[4-cyclohexylbutyl(cyclohexylcarbamoyl)amino]ethyl]p henyl]sulfanyl-2-methyl-propanoic acid" }, { 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-[2-[[(cyclohexylamino)-oxomethyl]-(4-cyclohexylbutyl)a mino]ethyl]phenyl]thio]-2-methylpropanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-[4-[2-[4-cyclohexylbutyl(cyclohexylcarbamoyl)amino]ethyl]p henyl]sulfanyl-2-methylpropanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-[4-[2-[4-cyclohexylbutyl(cyclohexylcarbamoyl)amino]ethyl]p henyl]sulfanyl-2-methyl-propanoic acid" }, { 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-[2-[4-cyclohexylbutyl(cyclohexylcarbamoyl)amino]ethyl] phenyl]thio]-2-methyl-propionic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "InChI=1S/C29H46N2O3S/c1-29(2,27(32)33)35-26-18-16-24(17-19-2 6)20-22-31(28(34)30-25-14-7-4-8-15-25)21-10-9-13-23-11-5-3-6-12-23/h16-19,23,2 5H,3-15,20-22H2,1-2H3,(H,30,34)(H,32,33)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "PKNYXWMTHFMHKD-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 { 8, 10, 0 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 502322914, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C29H46N2O3S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 50275214, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC(C)(C(=O)O)SC1=CC=C(C=C1)CCN(CCCCC2CCCCC2)C(=O)NC3CCCCC3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC(C)(C(=O)O)SC1=CC=C(C=C1)CCN(CCCCC2CCCCC2)C(=O)NC3CCCCC3" }, { 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 { 949, 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 { 502322914, 10, -6 } } }, count { heavy-atom 35, 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 2 } }