PC-Compounds ::= { { id { id cid 17413108 }, 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 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 20, 21, 22, 22, 22, 23, 25, 25, 25, 26, 26, 27, 28, 28, 28, 29, 29, 30, 30, 32, 32, 33, 34, 34, 34 }, aid2 { 24, 26, 15, 16, 14, 17, 28, 31, 62, 31, 12, 13, 14, 24, 27, 10, 11, 35, 36, 12, 37, 38, 13, 39, 40, 41, 42, 43, 44, 15, 45, 46, 17, 19, 20, 20, 21, 23, 21, 47, 48, 49, 23, 24, 25, 50, 31, 51, 52, 27, 29, 30, 34, 53, 54, 32, 55, 33, 56, 33, 57, 58, 59, 60, 61 }, order { single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 22, ltop 24, lbottom 25, right 23, rtop 50, rbottom 18, parity opposite, type planar } }, 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 }, conformers { { x { { 46783, 10, -4 }, { 107619, 10, -4 }, { 127619, 10, -4 }, { 97619, 10, -4 }, { 67619, 10, -4 }, { 52619, 10, -4 }, { 127619, 10, -4 }, { 46783, 10, -4 }, { 137619, 10, -4 }, { 142619, 10, -4 }, { 127619, 10, -4 }, { 137619, 10, -4 }, { 122619, 10, -4 }, { 122619, 10, -4 }, { 112619, 10, -4 }, { 97619, 10, -4 }, { 92619, 10, -4 }, { 77619, 10, -4 }, { 92619, 10, -4 }, { 82619, 10, -4 }, { 82619, 10, -4 }, { 62619, 10, -4 }, { 67619, 10, -4 }, { 52619, 10, -4 }, { 67619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 92619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 62619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 97619, 10, -4 }, { 143445, 10, -4 }, { 136542, 10, -4 }, { 147368, 10, -4 }, { 147368, 10, -4 }, { 128695, 10, -4 }, { 121793, 10, -4 }, { 136542, 10, -4 }, { 143445, 10, -4 }, { 117869, 10, -4 }, { 117869, 10, -4 }, { 113695, 10, -4 }, { 106793, 10, -4 }, { 95719, 10, -4 }, { 79519, 10, -4 }, { 79519, 10, -4 }, { 64519, 10, -4 }, { 72368, 10, -4 }, { 72368, 10, -4 }, { 87869, 10, -4 }, { 87869, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 92249, 10, -4 }, { 100719, 10, -4 }, { 102988, 10, -4 }, { 64519, 10, -4 } }, y { { 14023, 10, -4 }, { -2685, 10, -4 }, { -2685, 10, -4 }, { -20005, 10, -4 }, { 31956, 10, -4 }, { 23296, 10, -4 }, { 14636, 10, -4 }, { -2072, 10, -4 }, { 31956, 10, -4 }, { 23296, 10, -4 }, { 31956, 10, -4 }, { 14636, 10, -4 }, { 23296, 10, -4 }, { 5976, 10, -4 }, { 5976, 10, -4 }, { -2685, 10, -4 }, { -11345, 10, -4 }, { -2685, 10, -4 }, { 5976, 10, -4 }, { -11345, 10, -4 }, { 5976, 10, -4 }, { 5976, 10, -4 }, { -2685, 10, -4 }, { 5976, 10, -4 }, { 14636, 10, -4 }, { 10976, 10, -4 }, { 976, 10, -4 }, { -28665, 10, -4 }, { 15976, 10, -4 }, { -4024, 10, -4 }, { 23296, 10, -4 }, { 10976, 10, -4 }, { 976, 10, -4 }, { -37326, 10, -4 }, { 34077, 10, -4 }, { 38062, 10, -4 }, { 19311, 10, -4 }, { 27281, 10, -4 }, { 38062, 10, -4 }, { 34077, 10, -4 }, { 853, 10, -3 }, { 12515, 10, -4 }, { 27281, 10, -4 }, { 19311, 10, -4 }, { 12081, 10, -4 }, { 8096, 10, -4 }, { 11345, 10, -4 }, { -16714, 10, -4 }, { 11345, 10, -4 }, { -8054, 10, -4 }, { 1065, 10, -3 }, { 18621, 10, -4 }, { -2468, 10, -3 }, { -32651, 10, -4 }, { 22176, 10, -4 }, { -10224, 10, -4 }, { 14076, 10, -4 }, { -2124, 10, -4 }, { -40426, 10, -4 }, { -42695, 10, -4 }, { -34226, 10, -4 }, { 37326, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 8, 8, 16, 16, 17, 18, 18, 19, 26, 26, 27, 29, 30, 32 }, aid2 { 24, 26, 24, 27, 17, 19, 20, 20, 21, 21, 27, 29, 30, 32, 33, 33 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 726, 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 1 }, { 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 9 }, { 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 '00000371E07B38004000000000000000000000000001600000003C60 8000000000005801F400001E04000800000C0CE1DE0632CFB3081608AC0325F25C0283F8A0612A 3848983D7EEC980F26B2E4B19F87782AE4C611FAE807B4C0100E20000100000041004000020000 008200000000000000'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 "(E)-3-(1,3-benzothiazol-2-yl)-4-[3-ethoxy-4-[2-oxo-2-(1-pi peridyl)ethoxy]phenyl]but-3-enoic 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 "(E)-3-(1,3-benzothiazol-2-yl)-4-[3-ethoxy-4-[2-oxo-2-(1-pi peridinyl)ethoxy]phenyl]-3-butenoic 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 "(E)-3-(1,3-benzothiazol-2-yl)-4-[3-ethoxy-4-(2-oxo- 2-piperidin-1-ylethoxy)phenyl]but-3-enoic 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 "(E)-3-(1,3-benzothiazol-2-yl)-4-[3-ethoxy-4-(2-oxo-2-piper idin-1-ylethoxy)phenyl]but-3-enoic 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 "(E)-3-(1,3-benzothiazol-2-yl)-4-[3-ethoxy-4-(2-oxidanylide ne-2-piperidin-1-yl-ethoxy)phenyl]but-3-enoic 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 "(E)-3-(1,3-benzothiazol-2-yl)-4-[3-ethoxy-4-(2-keto-2-pipe ridino-ethoxy)phenyl]but-3-enoic 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/C26H28N2O5S/c1-2-32-22-15-18(10-11-21(22)33-17-24 (29)28-12-6-3-7-13-28)14-19(16-25(30)31)26-27-20-8-4-5-9-23(20)34-26/h4-5,8-11 ,14-15H,2-3,6-7,12-13,16-17H2,1H3,(H,30,31)/b19-14+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WZPIWLWBRDDFFS-XMHGGMMESA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 51, 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 "480.17189317" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H28N2O5S" }, { 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 "CCOC1=C(C=CC(=C1)C=C(CC(=O)O)C2=NC3=CC=CC=C3S2)OCC(=O)N4CC CCC4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC1=C(C=CC(=C1)/C=C(\CC(=O)O)/C2=NC3=CC=CC=C3S2)OCC(=O)N 4CCCCC4" }, { 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 { 117, 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 "480.17189317" } }, count { heavy-atom 34, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }