PC-Compounds ::= { { id { id cid 9850395 }, 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 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 27, 27, 28, 28, 29, 30, 30, 30, 31, 31, 32, 32, 32, 33, 33, 33, 35, 35, 36, 36, 37, 37, 38, 38, 39 }, aid2 { 26, 30, 13, 34, 79, 34, 7, 13, 51, 13, 14, 15, 8, 9, 40, 10, 41, 42, 11, 43, 44, 12, 45, 46, 12, 47, 48, 49, 50, 16, 52, 53, 17, 54, 55, 18, 56, 57, 19, 58, 59, 20, 21, 22, 23, 24, 60, 25, 61, 27, 62, 28, 63, 26, 64, 26, 65, 29, 66, 29, 67, 31, 32, 33, 34, 35, 36, 68, 69, 70, 71, 72, 73, 37, 74, 38, 75, 39, 76, 39, 77, 78 }, 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, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 97942, 10, -4 }, { 3732, 10, -3 }, { 106603, 10, -4 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 97942, 10, -4 }, { 63301, 10, -4 }, { 107942, 10, -4 }, { 87942, 10, -4 }, { 97942, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 5135, 10, -3 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 57196, 10, -4 }, { 61181, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 80622, 10, -4 }, { 66592, 10, -4 }, { 77331, 10, -4 }, { 49272, 10, -4 }, { 94651, 10, -4 }, { 80622, 10, -4 }, { 77331, 10, -4 }, { 49272, 10, -4 }, { 107942, 10, -4 }, { 114142, 10, -4 }, { 107942, 10, -4 }, { 87942, 10, -4 }, { 81742, 10, -4 }, { 87942, 10, -4 }, { 49272, 10, -4 }, { 77331, 10, -4 }, { 49272, 10, -4 }, { 77331, 10, -4 }, { 63301, 10, -4 }, { 106603, 10, -4 } }, y { { -394, 10, -2 }, { -44, 10, -2 }, { -644, 10, -2 }, { -644, 10, -2 }, { -194, 10, -2 }, { -44, 10, -2 }, { -244, 10, -2 }, { -194, 10, -2 }, { -344, 10, -2 }, { -244, 10, -2 }, { -394, 10, -2 }, { -344, 10, -2 }, { -94, 10, -2 }, { -94, 10, -2 }, { 56, 10, -2 }, { -194, 10, -2 }, { 106, 10, -2 }, { -244, 10, -2 }, { 206, 10, -2 }, { -194, 10, -2 }, { -344, 10, -2 }, { 256, 10, -2 }, { 256, 10, -2 }, { -244, 10, -2 }, { -394, 10, -2 }, { -344, 10, -2 }, { 356, 10, -2 }, { 356, 10, -2 }, { 406, 10, -2 }, { -494, 10, -2 }, { 506, 10, -2 }, { -494, 10, -2 }, { -494, 10, -2 }, { -594, 10, -2 }, { 556, 10, -2 }, { 556, 10, -2 }, { 656, 10, -2 }, { 656, 10, -2 }, { 706, 10, -2 }, { -182, 10, -2 }, { -1465, 10, -3 }, { -1465, 10, -3 }, { -40226, 10, -4 }, { -33323, 10, -4 }, { -18574, 10, -4 }, { -25477, 10, -4 }, { -4415, 10, -3 }, { -4415, 10, -3 }, { -33323, 10, -4 }, { -40226, 10, -4 }, { -225, 10, -2 }, { -10477, 10, -4 }, { -3574, 10, -4 }, { 11426, 10, -4 }, { 4523, 10, -4 }, { -18323, 10, -4 }, { -25226, 10, -4 }, { 4774, 10, -4 }, { 11677, 10, -4 }, { -132, 10, -2 }, { -375, 10, -2 }, { 225, 10, -2 }, { 225, 10, -2 }, { -213, 10, -2 }, { -456, 10, -2 }, { 387, 10, -2 }, { 387, 10, -2 }, { -556, 10, -2 }, { -494, 10, -2 }, { -432, 10, -2 }, { -432, 10, -2 }, { -494, 10, -2 }, { -556, 10, -2 }, { 525, 10, -2 }, { 525, 10, -2 }, { 687, 10, -2 }, { 687, 10, -2 }, { 768, 10, -2 }, { -706, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 18, 18, 19, 19, 20, 21, 22, 23, 24, 25, 27, 28, 31, 31, 35, 36, 37, 38 }, aid2 { 20, 21, 22, 23, 24, 25, 27, 28, 26, 26, 29, 29, 35, 36, 37, 38, 39, 39 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 746, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 11 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371F07F30004000000000000000000000000000000000003060 C1800000000000015000001E04100800000C28C1D804330983C00208880220D218000200002008 10088899080088882022A09111846000289602A888071080C00ED000000000000000A000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[4-[2-[cyclohexylcarbamoyl-[2-(4-phenylphenyl)ethyl]amin o]ethyl]phenyl]sulfanyl-2-methyl-propanoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[[4-[2-[[(cyclohexylamino)-oxomethyl]-[2-(4-phenylphenyl )ethyl]amino]ethyl]phenyl]thio]-2-methylpropanoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[4-[2-[cyclohexylcarbamoyl-[2-(4-phenylphenyl)ethyl]amin o]ethyl]phenyl]sulfanyl-2-methylpropanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[4-[2-[cyclohexylcarbamoyl-[2-(4-phenylphenyl)ethyl]amin o]ethyl]phenyl]sulfanyl-2-methylpropanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[4-[2-[cyclohexylcarbamoyl-[2-(4-phenylphenyl)ethyl]amin o]ethyl]phenyl]sulfanyl-2-methyl-propanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[[4-[2-[cyclohexylcarbamoyl-[2-(4-phenylphenyl)ethyl]ami no]ethyl]phenyl]thio]-2-methyl-propionic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C33H40N2O3S/c1-33(2,31(36)37)39-30-19-15-26(16-20 -30)22-24-35(32(38)34-29-11-7-4-8-12-29)23-21-25-13-17-28(18-14-25)27-9-5-3-6- 10-27/h3,5-6,9-10,13-20,29H,4,7-8,11-12,21-24H2,1-2H3,(H,34,38)(H,36,37)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "YPCVJZIGKJSYKB-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 76, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "544.27596432" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C33H40N2O3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "544.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)(C(=O)O)SC1=CC=C(C=C1)CCN(CCC2=CC=C(C=C2)C3=CC=CC=C3) C(=O)NC4CCCCC4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)(C(=O)O)SC1=CC=C(C=C1)CCN(CCC2=CC=C(C=C2)C3=CC=CC=C3) C(=O)NC4CCCCC4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 949, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "544.27596432" } }, count { heavy-atom 39, 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 } } }