PC-Compounds ::= { { id { id cid 71296117 }, 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 }, element { s, o, o, 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, 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, 1, 1, 2, 2, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 28, 30, 30, 30 }, aid2 { 3, 4, 8, 20, 17, 22, 29, 66, 29, 12, 14, 44, 18, 54, 10, 11, 12, 31, 13, 32, 33, 15, 34, 35, 36, 37, 14, 38, 39, 40, 41, 16, 42, 43, 17, 45, 46, 47, 48, 19, 29, 49, 23, 50, 51, 21, 52, 53, 24, 55, 56, 27, 28, 25, 26, 30, 57, 58, 27, 59, 28, 60, 61, 62, 63, 64, 65 }, order { double, double, single, single, single, single, 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, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 11, bottom 12, below 31, parity any, type tetrahedral }, tetrahedral { center 18, above 8, top 19, bottom 29, below 49, parity clockwise, 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 }, conformers { { x { { 85991, 10, -4 }, { 68671, 10, -4 }, { 80991, 10, -4 }, { 90991, 10, -4 }, { 94651, 10, -4 }, { 85991, 10, -4 }, { 25369, 10, -4 }, { 77331, 10, -4 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 25369, 10, -4 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 94651, 10, -4 }, { 94651, 10, -4 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 103312, 10, -4 }, { 77331, 10, -4 }, { 6001, 10, -3 }, { 77331, 10, -4 }, { 6001, 10, -3 }, { 85991, 10, -4 }, { 103312, 10, -4 }, { 4269, 10, -3 }, { 4481, 10, -3 }, { 48796, 10, -4 }, { 53471, 10, -4 }, { 57456, 10, -4 }, { 38015, 10, -4 }, { 30044, 10, -4 }, { 30044, 10, -4 }, { 38015, 10, -4 }, { 19264, 10, -4 }, { 23249, 10, -4 }, { 4923, 10, -3 }, { 45244, 10, -4 }, { 2, 10, 0 }, { 62131, 10, -4 }, { 66116, 10, -4 }, { 5789, 10, -3 }, { 53905, 10, -4 }, { 827, 10, -2 }, { 6655, 10, -3 }, { 62565, 10, -4 }, { 96772, 10, -4 }, { 100757, 10, -4 }, { 71962, 10, -4 }, { 92531, 10, -4 }, { 88546, 10, -4 }, { 105432, 10, -4 }, { 109417, 10, -4 }, { 827, 10, -2 }, { 54641, 10, -4 }, { 827, 10, -2 }, { 54641, 10, -4 }, { 109512, 10, -4 }, { 103312, 10, -4 }, { 97112, 10, -4 }, { 100021, 10, -4 } }, y { { 4, 10, 0 }, { -2, 10, 0 }, { 4866, 10, -3 }, { 3134, 10, -3 }, { 25, 10, -1 }, { 1, 10, 0 }, { -55, 10, -1 }, { 35, 10, -1 }, { -55, 10, -1 }, { -65, 10, -1 }, { -5, 10, 0 }, { -5, 10, 0 }, { -7, 10, 0 }, { -65, 10, -1 }, { -4, 10, 0 }, { -35, 10, -1 }, { -25, 10, -1 }, { 25, 10, -1 }, { 2, 10, 0 }, { 45, 10, -1 }, { 55, 10, -1 }, { -1, 10, 0 }, { 1, 10, 0 }, { 6, 10, 0 }, { 5, 10, -1 }, { 5, 10, -1 }, { -5, 10, -1 }, { -5, 10, -1 }, { 2, 10, 0 }, { 7, 10, 0 }, { -488, 10, -2 }, { -70826, 10, -4 }, { -63923, 10, -4 }, { -55826, 10, -4 }, { -48923, 10, -4 }, { -4525, 10, -3 }, { -4525, 10, -3 }, { -7475, 10, -3 }, { -7475, 10, -3 }, { -63923, 10, -4 }, { -70826, 10, -4 }, { -34174, 10, -4 }, { -41077, 10, -4 }, { -519, 10, -2 }, { -40826, 10, -4 }, { -33923, 10, -4 }, { -19174, 10, -4 }, { -26077, 10, -4 }, { 281, 10, -2 }, { 25826, 10, -4 }, { 18923, 10, -4 }, { 39174, 10, -4 }, { 46077, 10, -4 }, { 381, 10, -2 }, { 60826, 10, -4 }, { 53923, 10, -4 }, { 54174, 10, -4 }, { 61077, 10, -4 }, { 81, 10, -2 }, { 81, 10, -2 }, { -81, 10, -2 }, { -81, 10, -2 }, { 7, 10, 0 }, { 762, 10, -2 }, { 7, 10, 0 }, { 219, 10, -2 } }, style { annotation { wavy, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 18, 22, 22, 23, 23, 25, 26 }, aid2 { 11, 8, 27, 28, 25, 26, 27, 28 } } } } } }, 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 { 585, 10, 0 } }, { 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 7 }, { 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 3 }, { 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 14 }, { 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 '00000371F07B38004000000000000000000000000000000000003C40 00000000000000010000001E04104800000D2CE5D806B20E82C00602880220D208704208002020 000888818E08880E263284B11B867820A4D01188A80798C8B08E20000000000000004000000000 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 "(2S)-2-(butylsulfonylamino)-3-[4-[4-(3-piperidyl)butoxy]ph enyl]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 "(2S)-2-(butylsulfonylamino)-3-[4-[4-(3-piperidinyl)butoxy] phenyl]propanoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2S)-2-(butylsulfonylamino)-3-[4-(4-piperidin-3-ylb utoxy)phenyl]propanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2S)-2-(butylsulfonylamino)-3-[4-(4-piperidin-3-ylbutoxy)p henyl]propanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2S)-2-(butylsulfonylamino)-3-[4-(4-piperidin-3-ylbutoxy)p henyl]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 "(2S)-2-(butylsulfonylamino)-3-[4-[4-(3-piperidyl)butoxy]ph enyl]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/C22H36N2O5S/c1-2-3-15-30(27,28)24-21(22(25)26)16- 18-9-11-20(12-10-18)29-14-5-4-7-19-8-6-13-23-17-19/h9-12,19,21,23-24H,2-8,13-1 7H2,1H3,(H,25,26)/t19?,21-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "PVMFDIYCNFPMHT-QWAKEFERSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 12, 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 "440.23449343" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C22H36N2O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "440.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCS(=O)(=O)NC(CC1=CC=C(C=C1)OCCCCC2CCCNC2)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCS(=O)(=O)N[C@@H](CC1=CC=C(C=C1)OCCCCC2CCCNC2)C(=O)O" }, { 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 { 113, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "440.23449343" } }, count { heavy-atom 30, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }