PC-Compounds ::= { { id { id cid 71296116 }, 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 }, element { cl, 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, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 29, 31, 31, 31 }, aid2 { 68, 4, 5, 9, 21, 18, 22, 30, 67, 30, 13, 15, 45, 19, 55, 11, 12, 13, 32, 14, 33, 34, 16, 35, 36, 37, 38, 15, 39, 40, 41, 42, 17, 43, 44, 18, 46, 47, 48, 49, 20, 30, 50, 23, 51, 52, 24, 53, 54, 26, 27, 28, 29, 25, 56, 57, 31, 58, 59, 28, 60, 29, 61, 62, 63, 64, 65, 66 }, order { single, 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, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 11, top 12, bottom 13, below 32, parity any, type tetrahedral }, tetrahedral { center 19, above 9, top 20, bottom 30, below 50, 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, 67, 68 }, conformers { { x { { 110248, 10, -4 }, { 66728, 10, -4 }, { 49407, 10, -4 }, { 61728, 10, -4 }, { 71728, 10, -4 }, { 75388, 10, -4 }, { 66728, 10, -4 }, { 6106, 10, -4 }, { 58067, 10, -4 }, { 23426, 10, -4 }, { 23426, 10, -4 }, { 32087, 10, -4 }, { 14766, 10, -4 }, { 14766, 10, -4 }, { 6106, 10, -4 }, { 32087, 10, -4 }, { 40747, 10, -4 }, { 40747, 10, -4 }, { 58067, 10, -4 }, { 49407, 10, -4 }, { 75388, 10, -4 }, { 49407, 10, -4 }, { 49407, 10, -4 }, { 75388, 10, -4 }, { 84048, 10, -4 }, { 58067, 10, -4 }, { 40747, 10, -4 }, { 58067, 10, -4 }, { 40747, 10, -4 }, { 66728, 10, -4 }, { 84048, 10, -4 }, { 28796, 10, -4 }, { 25547, 10, -4 }, { 29532, 10, -4 }, { 34207, 10, -4 }, { 38192, 10, -4 }, { 18751, 10, -4 }, { 10781, 10, -4 }, { 10781, 10, -4 }, { 18751, 10, -4 }, { 0, 10, 0 }, { 3985, 10, -4 }, { 29966, 10, -4 }, { 25981, 10, -4 }, { 736, 10, -4 }, { 42867, 10, -4 }, { 46853, 10, -4 }, { 38626, 10, -4 }, { 34641, 10, -4 }, { 63437, 10, -4 }, { 47287, 10, -4 }, { 43301, 10, -4 }, { 77508, 10, -4 }, { 81494, 10, -4 }, { 52698, 10, -4 }, { 73267, 10, -4 }, { 69282, 10, -4 }, { 86169, 10, -4 }, { 90154, 10, -4 }, { 63437, 10, -4 }, { 35378, 10, -4 }, { 63437, 10, -4 }, { 35378, 10, -4 }, { 90248, 10, -4 }, { 84048, 10, -4 }, { 77848, 10, -4 }, { 80757, 10, -4 }, { 120248, 10, -4 } }, y { { 72975, 10, -4 }, { 114749, 10, -4 }, { 5475, 10, -3 }, { 12341, 10, -3 }, { 106089, 10, -4 }, { 9975, 10, -3 }, { 8475, 10, -3 }, { 1975, 10, -3 }, { 109749, 10, -4 }, { 1975, 10, -3 }, { 9749, 10, -4 }, { 2475, 10, -3 }, { 2475, 10, -3 }, { 4749, 10, -4 }, { 9749, 10, -4 }, { 3475, 10, -3 }, { 3975, 10, -3 }, { 4975, 10, -3 }, { 9975, 10, -3 }, { 9475, 10, -3 }, { 119749, 10, -4 }, { 6475, 10, -3 }, { 8475, 10, -3 }, { 129749, 10, -4 }, { 134749, 10, -4 }, { 6975, 10, -3 }, { 6975, 10, -3 }, { 7975, 10, -3 }, { 7975, 10, -3 }, { 9475, 10, -3 }, { 144749, 10, -4 }, { 1665, 10, -3 }, { 3923, 10, -4 }, { 10826, 10, -4 }, { 18923, 10, -4 }, { 25826, 10, -4 }, { 29499, 10, -4 }, { 29499, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 10826, 10, -4 }, { 3923, 10, -4 }, { 40576, 10, -4 }, { 33673, 10, -4 }, { 22849, 10, -4 }, { 33923, 10, -4 }, { 40826, 10, -4 }, { 55576, 10, -4 }, { 48673, 10, -4 }, { 102849, 10, -4 }, { 100576, 10, -4 }, { 93673, 10, -4 }, { 113923, 10, -4 }, { 120826, 10, -4 }, { 112849, 10, -4 }, { 135576, 10, -4 }, { 128673, 10, -4 }, { 128923, 10, -4 }, { 135826, 10, -4 }, { 6665, 10, -3 }, { 6665, 10, -3 }, { 8285, 10, -3 }, { 8285, 10, -3 }, { 144749, 10, -4 }, { 150949, 10, -4 }, { 144749, 10, -4 }, { 96649, 10, -4 }, { 72975, 10, -4 } }, style { annotation { wavy, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 19, 22, 22, 23, 23, 26, 27 }, aid2 { 12, 9, 26, 27, 28, 29, 28, 29 } } } } } }, 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 4 }, { 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 '00000371F07B38004400000000000000000000000000000000003C40 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;hydrochloride" }, { 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;hydrochloride" }, { 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;hydrochloride" }, { 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;hydrochloride" }, { 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;hydrochloride" }, { 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;hydrochloride" }, { 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.ClH/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 ,13-17H2,1H3,(H,25,26);1H/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 "FKUXAOWYFDAISI-ANQAEFHNSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "476.2111712" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C22H37ClN2O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "477.1" }, { 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.Cl" }, { 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.Cl" }, { 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 "476.2111712" } }, count { heavy-atom 31, 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 2, tautomers -1 } } }