PC-Compounds ::= { { id { id cid 6216185 }, 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 }, element { s, o, 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, 3, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 21, 23, 24, 24, 24, 25, 25, 26, 27, 27, 28, 29, 29, 30, 30, 32, 32, 32, 33, 33, 34, 35, 35, 35 }, aid2 { 22, 27, 12, 13, 15, 18, 14, 21, 32, 31, 63, 31, 10, 11, 14, 22, 28, 12, 36, 37, 13, 38, 39, 40, 41, 42, 43, 15, 44, 45, 17, 20, 22, 24, 46, 47, 21, 25, 20, 23, 26, 48, 23, 49, 31, 50, 51, 26, 52, 53, 28, 29, 30, 33, 54, 34, 55, 35, 56, 57, 34, 58, 59, 60, 61, 62 }, order { single, single, 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, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 16, ltop 17, lbottom 22, right 20, rtop 19, rbottom 48, parity same, 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, 63 }, conformers { { x { { 46783, 10, -4 }, { 137619, 10, -4 }, { 107619, 10, -4 }, { 127619, 10, -4 }, { 97619, 10, -4 }, { 62619, 10, -4 }, { 77619, 10, -4 }, { 127619, 10, -4 }, { 46783, 10, -4 }, { 122619, 10, -4 }, { 137619, 10, -4 }, { 127619, 10, -4 }, { 142619, 10, -4 }, { 122619, 10, -4 }, { 112619, 10, -4 }, { 62619, 10, -4 }, { 67619, 10, -4 }, { 97619, 10, -4 }, { 77619, 10, -4 }, { 67619, 10, -4 }, { 92619, 10, -4 }, { 52619, 10, -4 }, { 82619, 10, -4 }, { 62619, 10, -4 }, { 92619, 10, -4 }, { 82619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 67619, 10, -4 }, { 92619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 97619, 10, -4 }, { 117869, 10, -4 }, { 117869, 10, -4 }, { 136542, 10, -4 }, { 143445, 10, -4 }, { 128695, 10, -4 }, { 121793, 10, -4 }, { 147368, 10, -4 }, { 147368, 10, -4 }, { 113695, 10, -4 }, { 106793, 10, -4 }, { 72368, 10, -4 }, { 72368, 10, -4 }, { 64519, 10, -4 }, { 79519, 10, -4 }, { 57869, 10, -4 }, { 57869, 10, -4 }, { 95719, 10, -4 }, { 79519, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 87869, 10, -4 }, { 87869, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 92249, 10, -4 }, { 100719, 10, -4 }, { 102988, 10, -4 }, { 65719, 10, -4 } }, y { { 9693, 10, -4 }, { 27626, 10, -4 }, { -7015, 10, -4 }, { -7015, 10, -4 }, { -24335, 10, -4 }, { 36286, 10, -4 }, { 27626, 10, -4 }, { 10306, 10, -4 }, { -6402, 10, -4 }, { 18966, 10, -4 }, { 10306, 10, -4 }, { 27626, 10, -4 }, { 18966, 10, -4 }, { 1645, 10, -4 }, { 1645, 10, -4 }, { 1645, 10, -4 }, { 10306, 10, -4 }, { -7015, 10, -4 }, { -7015, 10, -4 }, { -7015, 10, -4 }, { -15675, 10, -4 }, { 1645, 10, -4 }, { -15675, 10, -4 }, { 18966, 10, -4 }, { 1645, 10, -4 }, { 1645, 10, -4 }, { 6645, 10, -4 }, { -3355, 10, -4 }, { 11645, 10, -4 }, { -8355, 10, -4 }, { 27626, 10, -4 }, { -32996, 10, -4 }, { 6645, 10, -4 }, { -3355, 10, -4 }, { -41656, 10, -4 }, { 22951, 10, -4 }, { 14981, 10, -4 }, { 42, 10, -2 }, { 8185, 10, -4 }, { 33732, 10, -4 }, { 29747, 10, -4 }, { 14981, 10, -4 }, { 22951, 10, -4 }, { 7751, 10, -4 }, { 3766, 10, -4 }, { 632, 10, -3 }, { 14291, 10, -4 }, { -12384, 10, -4 }, { -21044, 10, -4 }, { 22951, 10, -4 }, { 14981, 10, -4 }, { 7015, 10, -4 }, { 7015, 10, -4 }, { 17845, 10, -4 }, { -14555, 10, -4 }, { -2901, 10, -3 }, { -36981, 10, -4 }, { 9745, 10, -4 }, { -6455, 10, -4 }, { -44756, 10, -4 }, { -47025, 10, -4 }, { -38556, 10, -4 }, { 41656, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 9, 9, 18, 18, 19, 19, 21, 25, 27, 27, 28, 29, 30, 33 }, aid2 { 22, 27, 22, 28, 21, 25, 23, 26, 23, 26, 28, 29, 30, 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 { 743, 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 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 10 }, { 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 3848983D7EEC980F26B2E4B19F87782AE4C611FAE80798D1120E20000100000041004000020000 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)-4-(1,3-benzothiazol-2-yl)-5-[3-ethoxy-4-(2-morpholino- 2-oxo-ethoxy)phenyl]pent-4-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)-4-(1,3-benzothiazol-2-yl)-5-[3-ethoxy-4-[2-(4-morpholi nyl)-2-oxoethoxy]phenyl]-4-pentenoic 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)-4-(1,3-benzothiazol-2-yl)-5-[3-ethoxy-4-(2-morp holin-4-yl-2-oxoethoxy)phenyl]pent-4-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)-4-(1,3-benzothiazol-2-yl)-5-[3-ethoxy-4-(2-morpholin-4 -yl-2-oxoethoxy)phenyl]pent-4-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)-4-(1,3-benzothiazol-2-yl)-5-[3-ethoxy-4-(2-morpholin-4 -yl-2-oxidanylidene-ethoxy)phenyl]pent-4-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)-4-(1,3-benzothiazol-2-yl)-5-[3-ethoxy-4-(2-keto-2-morp holino-ethoxy)phenyl]pent-4-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/C26H28N2O6S/c1-2-33-22-16-18(7-9-21(22)34-17-24(2 9)28-11-13-32-14-12-28)15-19(8-10-25(30)31)26-27-20-5-3-4-6-23(20)35-26/h3-7,9 ,15-16H,2,8,10-14,17H2,1H3,(H,30,31)/b19-15+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VDCYBFAHSYRIKH-XDJHFCHBSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 42, 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 "496.16680779" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H28N2O6S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "496.6" }, { 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(CCC(=O)O)C2=NC3=CC=CC=C3S2)OCC(=O)N4C COCC4" }, { 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(\CCC(=O)O)/C2=NC3=CC=CC=C3S2)OCC(=O) N4CCOCC4" }, { 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 { 126, 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 "496.16680779" } }, count { heavy-atom 35, 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 } } }