PC-Compounds ::= { { id { id cid 25269484 }, 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, 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, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 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, 18, 35, 81, 35, 8, 15, 18, 16, 18, 59, 8, 9, 10, 36, 14, 37, 11, 38, 39, 12, 40, 41, 13, 42, 43, 13, 44, 45, 46, 47, 17, 48, 49, 24, 50, 51, 19, 20, 52, 25, 53, 54, 21, 55, 56, 22, 57, 58, 23, 60, 61, 23, 62, 63, 64, 65, 26, 66, 67, 68, 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 } }, stereo { tetrahedral { center 8, above 5, top 7, bottom 14, below 37, parity any, type tetrahedral } }, 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 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 66962, 10, -4 }, { 76962, 10, -4 }, { 80622, 10, -4 }, { 5135, 10, -3 }, { 45981, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 80622, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 74516, 10, -4 }, { 78501, 10, -4 }, { 93267, 10, -4 }, { 85297, 10, -4 }, { 71962, 10, -4 }, { 85297, 10, -4 }, { 93267, 10, -4 }, { 104048, 10, -4 }, { 100063, 10, -4 }, { 100063, 10, -4 }, { 104048, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 49272, 10, -4 }, { 77331, 10, -4 }, { 49272, 10, -4 }, { 77331, 10, -4 }, { 72331, 10, -4 }, { 63862, 10, -4 }, { 61592, 10, -4 }, { 71592, 10, -4 }, { 80062, 10, -4 }, { 82331, 10, -4 }, { 85991, 10, -4 } }, y { { 3345, 10, -3 }, { -3655, 10, -3 }, { 5345, 10, -3 }, { 3845, 10, -3 }, { -2155, 10, -3 }, { -2155, 10, -3 }, { -3655, 10, -3 }, { -2655, 10, -3 }, { -4155, 10, -3 }, { -4155, 10, -3 }, { -5155, 10, -3 }, { -5155, 10, -3 }, { -5655, 10, -3 }, { -2155, 10, -3 }, { -1155, 10, -3 }, { -2655, 10, -3 }, { -2655, 10, -3 }, { -2655, 10, -3 }, { -3655, 10, -3 }, { -2155, 10, -3 }, { -4155, 10, -3 }, { -2655, 10, -3 }, { -3655, 10, -3 }, { -655, 10, -3 }, { -2155, 10, -3 }, { 345, 10, -3 }, { 845, 10, -3 }, { 845, 10, -3 }, { 1845, 10, -3 }, { 1845, 10, -3 }, { 2345, 10, -3 }, { 3845, 10, -3 }, { 4711, 10, -3 }, { 2979, 10, -3 }, { 4345, 10, -3 }, { -3345, 10, -3 }, { -2035, 10, -3 }, { -35724, 10, -4 }, { -42627, 10, -4 }, { -42627, 10, -4 }, { -35724, 10, -4 }, { -50473, 10, -4 }, { -57376, 10, -4 }, { -57376, 10, -4 }, { -50473, 10, -4 }, { -613, 10, -2 }, { -613, 10, -2 }, { -168, 10, -2 }, { -168, 10, -2 }, { -5724, 10, -4 }, { -12627, 10, -4 }, { -2035, 10, -3 }, { -313, 10, -2 }, { -313, 10, -2 }, { -35473, 10, -4 }, { -42376, 10, -4 }, { -168, 10, -2 }, { -168, 10, -2 }, { -1535, 10, -3 }, { -463, 10, -2 }, { -463, 10, -2 }, { -27627, 10, -4 }, { -20724, 10, -4 }, { -42376, 10, -4 }, { -35473, 10, -4 }, { -12376, 10, -4 }, { -5473, 10, -4 }, { -16181, 10, -4 }, { -1845, 10, -3 }, { -26919, 10, -4 }, { 535, 10, -3 }, { 535, 10, -3 }, { 2155, 10, -3 }, { 2155, 10, -3 }, { 5021, 10, -3 }, { 5248, 10, -3 }, { 4401, 10, -3 }, { 2669, 10, -3 }, { 2442, 10, -3 }, { 3289, 10, -3 }, { 5655, 10, -3 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 26, 26, 27, 28, 29, 30 }, aid2 { 14, 27, 28, 29, 30, 31, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 65, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 11 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371F07B30004000000000000000000000000000000000003060 C0000000000000010000001E04100800000D28C1D804330983C00208880220D218000200002008 10088899080088882022A09111846000289602A888071080800E10000000000000002000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[4-[2-[1-cyclohexylbutyl(cyclohexylcarbamoyl)amino]ethyl ]phenyl]sulfanyl-2-methyl-propanoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[[4-[2-[[(cyclohexylamino)-oxomethyl]-(1-cyclohexylbutyl )amino]ethyl]phenyl]thio]-2-methylpropanoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[4-[2-[1-cyclohexylbutyl(cyclohexylcarbamoyl)amino]ethyl ]phenyl]sulfanyl-2-methylpropanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[4-[2-[1-cyclohexylbutyl(cyclohexylcarbamoyl)amino]ethyl ]phenyl]sulfanyl-2-methylpropanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[4-[2-[1-cyclohexylbutyl(cyclohexylcarbamoyl)amino]ethyl ]phenyl]sulfanyl-2-methyl-propanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[[4-[2-[1-cyclohexylbutyl(cyclohexylcarbamoyl)amino]ethy l]phenyl]thio]-2-methyl-propionic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C29H46N2O3S/c1-4-11-26(23-12-7-5-8-13-23)31(28(34 )30-24-14-9-6-10-15-24)21-20-22-16-18-25(19-17-22)35-29(2,3)27(32)33/h16-19,23 -24,26H,4-15,20-21H2,1-3H3,(H,30,34)(H,32,33)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "VBFKWQURGUCQSR-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 77, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "502.32291451" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C29H46N2O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "502.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCC(C1CCCCC1)N(CCC2=CC=C(C=C2)SC(C)(C)C(=O)O)C(=O)NC3CCCC C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCC(C1CCCCC1)N(CCC2=CC=C(C=C2)SC(C)(C)C(=O)O)C(=O)NC3CCCC C3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 949, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "502.32291451" } }, count { heavy-atom 35, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }