PC-Compounds ::= { { id { id cid 66875463 }, 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, f, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 28, 29, 29, 30, 30, 32, 32, 33, 33 }, aid2 { 12, 14, 34, 9, 20, 17, 18, 31, 59, 31, 10, 11, 40, 12, 15, 10, 12, 35, 36, 37, 13, 38, 39, 16, 19, 15, 24, 25, 17, 41, 22, 21, 31, 42, 23, 43, 29, 30, 28, 44, 45, 23, 46, 47, 26, 48, 27, 49, 27, 50, 51, 52, 53, 54, 32, 55, 33, 56, 34, 57, 34, 58 }, order { single, 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 } }, stereo { tetrahedral { center 9, above 3, top 10, bottom 12, below 35, parity any, type tetrahedral }, tetrahedral { center 18, above 4, top 21, bottom 31, below 42, 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 }, { 1162, 10, -2 }, { 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 }, { 2, 10, 0 } }, y { { -17933, 10, -4 }, { -34641, 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 } }, 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, 8, 8, 9, 13, 13, 14, 14, 15, 16, 17, 18, 19, 20, 20, 22, 24, 25, 26, 29, 30, 32, 33 }, aid2 { 12, 14, 12, 15, 10, 16, 19, 15, 24, 25, 17, 22, 21, 23, 29, 30, 23, 26, 27, 27, 32, 33, 34, 34 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 636, 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 8 }, { 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 '00000371E07B39004000000000000000000000000001600000003060 C000000000005801F400001F04100800000C1CE1DE0E32CFB2C81608AC0324F24C0683F8A0612A 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-(4-fluorophenoxy)ethyl ]amino]methyl]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-(4-fluorophenoxy)ethyl ]amino]methyl]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-(4-fluorophenoxy)ethyl ]amino]methyl]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-(4-fluorophenoxy)ethyl ]amino]methyl]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-(4-fluoranylphenoxy)et hyl]amino]methyl]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-(4-fluorophenoxy)ethyl ]amino]methyl]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/C26H25FN2O4S/c1-2-22(26(30)31)33-20-7-5-6-17(14-2 0)15-28-16-23(32-19-12-10-18(27)11-13-19)25-29-21-8-3-4-9-24(21)34-25/h3-14,22 -23,28H,2,15-16H2,1H3,(H,30,31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VVIRHIXURGXHAX-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 { 33, 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 "480.15190662" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H25FN2O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "480.6" }, { 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=C(C =C4)F" }, { 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=C(C =C4)F" }, { 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 "480.15190662" } }, count { heavy-atom 34, 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 } } }