PC-Compounds ::= { { id { id cid 66875824 }, 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 }, element { s, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 27, 28, 28, 29, 29, 31, 31, 32, 32, 33 }, aid2 { 11, 13, 8, 19, 16, 17, 30, 59, 30, 9, 10, 39, 11, 14, 9, 11, 34, 35, 36, 12, 37, 38, 15, 18, 14, 23, 24, 16, 40, 21, 20, 30, 41, 22, 42, 28, 29, 27, 43, 44, 22, 45, 46, 25, 47, 26, 48, 26, 49, 50, 51, 52, 53, 31, 54, 32, 55, 33, 56, 33, 57, 58 }, order { single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 2, top 9, bottom 11, below 34, parity any, type tetrahedral }, tetrahedral { center 17, above 3, top 20, bottom 30, below 41, 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 }, conformers { { x { { 55364, 10, -4 }, { 762, 10, -2 }, { 462, 10, -2 }, { 262, 10, -2 }, { 262, 10, -2 }, { 712, 10, -2 }, { 55364, 10, -4 }, { 712, 10, -2 }, { 762, 10, -2 }, { 762, 10, -2 }, { 612, 10, -2 }, { 712, 10, -2 }, { 45902, 10, -4 }, { 45902, 10, -4 }, { 612, 10, -2 }, { 562, 10, -2 }, { 412, 10, -2 }, { 762, 10, -2 }, { 862, 10, -2 }, { 462, 10, -2 }, { 612, 10, -2 }, { 712, 10, -2 }, { 37242, 10, -4 }, { 37242, 10, -4 }, { 28581, 10, -4 }, { 28581, 10, -4 }, { 412, 10, -2 }, { 912, 10, -2 }, { 912, 10, -2 }, { 312, 10, -2 }, { 1012, 10, -2 }, { 1012, 10, -2 }, { 1062, 10, -2 }, { 774, 10, -2 }, { 8095, 10, -3 }, { 8095, 10, -3 }, { 8095, 10, -3 }, { 8095, 10, -3 }, { 65, 10, -1 }, { 581, 10, -2 }, { 381, 10, -2 }, { 824, 10, -2 }, { 5095, 10, -3 }, { 5095, 10, -3 }, { 581, 10, -2 }, { 743, 10, -2 }, { 37242, 10, -4 }, { 37242, 10, -4 }, { 23212, 10, -4 }, { 23212, 10, -4 }, { 46569, 10, -4 }, { 381, 10, -2 }, { 35831, 10, -4 }, { 881, 10, -2 }, { 881, 10, -2 }, { 1043, 10, -2 }, { 1043, 10, -2 }, { 1124, 10, -2 }, { 2, 10, 0 } }, y { { -17933, 10, -4 }, { -34641, 10, -4 }, { 1732, 10, -3 }, { 34641, 10, -4 }, { 1732, 10, -3 }, { -866, 10, -3 }, { -34028, 10, -4 }, { -25981, 10, -4 }, { -1732, 10, -3 }, { 0, 10, 0 }, { -25981, 10, -4 }, { 866, 10, -3 }, { -20981, 10, -4 }, { -30981, 10, -4 }, { 866, 10, -3 }, { 1732, 10, -3 }, { 25981, 10, -4 }, { 1732, 10, -3 }, { -34641, 10, -4 }, { 34641, 10, -4 }, { 25981, 10, -4 }, { 25981, 10, -4 }, { -15981, 10, -4 }, { -35981, 10, -4 }, { -20981, 10, -4 }, { -30981, 10, -4 }, { 43301, 10, -4 }, { -25981, 10, -4 }, { -43301, 10, -4 }, { 25981, 10, -4 }, { -25981, 10, -4 }, { -43301, 10, -4 }, { -34641, 10, -4 }, { -25981, 10, -4 }, { -21306, 10, -4 }, { -13335, 10, -4 }, { -3985, 10, -4 }, { 3985, 10, -4 }, { -866, 10, -3 }, { 3291, 10, -4 }, { 20611, 10, -4 }, { 1732, 10, -3 }, { 30656, 10, -4 }, { 38626, 10, -4 }, { 3135, 10, -3 }, { 3135, 10, -3 }, { -9781, 10, -4 }, { -42181, 10, -4 }, { -17881, 10, -4 }, { -34081, 10, -4 }, { 46401, 10, -4 }, { 48671, 10, -4 }, { 40201, 10, -4 }, { -20611, 10, -4 }, { -48671, 10, -4 }, { -20611, 10, -4 }, { -48671, 10, -4 }, { -34641, 10, -4 }, { 34641, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 8, 12, 12, 13, 13, 14, 15, 16, 17, 18, 19, 19, 21, 23, 24, 25, 28, 29, 31, 32 }, aid2 { 11, 13, 11, 14, 9, 15, 18, 14, 23, 24, 16, 21, 20, 22, 28, 29, 22, 25, 26, 26, 31, 32, 33, 33 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 603, 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 "2021.05.07" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, value binary '00000371E07B38004000000000000000000000000001600000003060 C000000000005801F400001E04100800000C1CE1DE0632CFB2C81608AC0324F24C0683F8A0612A 384898BD7E6C980F26B2E4F19F877828E4D011FBE807B0C0100E00000100000001000000020000 000200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[3-[[[2-(1,3-benzothiazol-2-yl)-2-phenoxy-ethyl]amino]me thyl]phenoxy]butanoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[3-[[[2-(1,3-benzothiazol-2-yl)-2-phenoxyethyl]amino]met hyl]phenoxy]butanoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[3-[[[2-(1,3-benzothiazol-2-yl)-2-phenoxyethyl]amino]met hyl]phenoxy]butanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[3-[[[2-(1,3-benzothiazol-2-yl)-2-phenoxyethyl]amino]met hyl]phenoxy]butanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[3-[[[2-(1,3-benzothiazol-2-yl)-2-phenoxy-ethyl]amino]me thyl]phenoxy]butanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[3-[[[2-(1,3-benzothiazol-2-yl)-2-phenoxy-ethyl]amino]me thyl]phenoxy]butyric acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C26H26N2O4S/c1-2-22(26(29)30)32-20-12-8-9-18(15-2 0)16-27-17-23(31-19-10-4-3-5-11-19)25-28-21-13-6-7-14-24(21)33-25/h3-15,22-23, 27H,2,16-17H2,1H3,(H,29,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "AFPKCCWWEZCNLW-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 32, 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 "462.16132849" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H26N2O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "462.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(C(=O)O)OC1=CC=CC(=C1)CNCC(C2=NC3=CC=CC=C3S2)OC4=CC=CC= C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(C(=O)O)OC1=CC=CC(=C1)CNCC(C2=NC3=CC=CC=C3S2)OC4=CC=CC= C4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 109, 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 "462.16132849" } }, count { heavy-atom 33, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }