PC-Compounds ::= { { id { id cid 56337918 }, 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 }, element { s, 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, 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, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 24, 24, 24, 26, 26, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 10, 12, 13, 27, 15, 24, 25, 29, 49, 29, 11, 12, 25, 26, 43, 14, 16, 17, 11, 18, 19, 13, 14, 30, 20, 21, 20, 31, 21, 32, 22, 33, 23, 34, 35, 36, 23, 37, 38, 25, 39, 40, 28, 41, 42, 29, 44, 45, 46, 47, 48 }, order { single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, double, double, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 13, ltop 2, lbottom 12, right 14, rtop 30, rbottom 9, 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 }, conformers { { x { { 46783, 10, -4 }, { 67619, 10, -4 }, { 47619, 10, -4 }, { 37619, 10, -4 }, { 92619, 10, -4 }, { 77619, 10, -4 }, { 46783, 10, -4 }, { 52619, 10, -4 }, { 62619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 62619, 10, -4 }, { 67619, 10, -4 }, { 52619, 10, -4 }, { 52619, 10, -4 }, { 67619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 47619, 10, -4 }, { 62619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 52619, 10, -4 }, { 47619, 10, -4 }, { 47619, 10, -4 }, { 77619, 10, -4 }, { 52619, 10, -4 }, { 82619, 10, -4 }, { 73819, 10, -4 }, { 49519, 10, -4 }, { 73819, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 41419, 10, -4 }, { 65719, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 57368, 10, -4 }, { 57368, 10, -4 }, { 42869, 10, -4 }, { 42869, 10, -4 }, { 58819, 10, -4 }, { 76542, 10, -4 }, { 83445, 10, -4 }, { 47249, 10, -4 }, { 55719, 10, -4 }, { 57988, 10, -4 }, { 95719, 10, -4 } }, y { { 38358, 10, -4 }, { 38971, 10, -4 }, { -1299, 10, -3 }, { -30311, 10, -4 }, { 47631, 10, -4 }, { 56292, 10, -4 }, { 22264, 10, -4 }, { -38971, 10, -4 }, { 1299, 10, -3 }, { 35311, 10, -4 }, { 25311, 10, -4 }, { 30311, 10, -4 }, { 30311, 10, -4 }, { 21651, 10, -4 }, { -433, 10, -3 }, { 1299, 10, -3 }, { 433, 10, -3 }, { 40311, 10, -4 }, { 20311, 10, -4 }, { 433, 10, -3 }, { -433, 10, -3 }, { 35311, 10, -4 }, { 25311, 10, -4 }, { -21651, 10, -4 }, { -30311, 10, -4 }, { -47631, 10, -4 }, { 38971, 10, -4 }, { -56292, 10, -4 }, { 47631, 10, -4 }, { 21651, 10, -4 }, { 1836, 10, -3 }, { 433, 10, -3 }, { 46511, 10, -4 }, { 14111, 10, -4 }, { 433, 10, -3 }, { -9699, 10, -4 }, { 38411, 10, -4 }, { 22211, 10, -4 }, { -25636, 10, -4 }, { -17665, 10, -4 }, { -43646, 10, -4 }, { -51617, 10, -4 }, { -38971, 10, -4 }, { 32865, 10, -4 }, { 36851, 10, -4 }, { -59392, 10, -4 }, { -61661, 10, -4 }, { -53192, 10, -4 }, { 53001, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 9, 9, 10, 10, 11, 15, 15, 16, 17, 18, 19, 22 }, aid2 { 10, 12, 11, 12, 16, 17, 11, 18, 19, 20, 21, 20, 21, 22, 23, 23 } } } } } }, 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 { 593, 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 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 '00000371E07B38006000000000000000000000000001600000003060 0000000000005801F400001E04100800000C0CE5DE06B2CFB2C81608AC0325F25C0283F8A0612A 384898BC7E6C980E26A2E4B19F873828E4D611F8E80790C0000E20000000000001004000000000 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-[(E)-1-(1,3-benzothiazol-2-yl)-2-[4-[2-(ethylamino)-2-ox o-ethoxy]phenyl]vinyl]sulfanylacetic 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-[[(E)-1-(1,3-benzothiazol-2-yl)-2-[4-[2-(ethylamino)-2-o xoethoxy]phenyl]ethenyl]thio]acetic 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-[(E)-1-(1,3-benzothiazol-2-yl)-2-[4-[2-(ethylamin o)-2-oxoethoxy]phenyl]ethenyl]sulfanylacetic 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-[(E)-1-(1,3-benzothiazol-2-yl)-2-[4-[2-(ethylamino)-2-ox oethoxy]phenyl]ethenyl]sulfanylacetic 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-[(E)-1-(1,3-benzothiazol-2-yl)-2-[4-[2-(ethylamino)-2-ox idanylidene-ethoxy]phenyl]ethenyl]sulfanylethanoic 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-[[(E)-1-(1,3-benzothiazol-2-yl)-2-[4-[2-(ethylamino)-2-k eto-ethoxy]phenyl]vinyl]thio]acetic 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/C21H20N2O4S2/c1-2-22-19(24)12-27-15-9-7-14(8-10-1 5)11-18(28-13-20(25)26)21-23-16-5-3-4-6-17(16)29-21/h3-11H,2,12-13H2,1H3,(H,22 ,24)(H,25,26)/b18-11+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JOCNMYGHVKFJON-WOJGMQOQSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 43, 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 "428.08644947" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H20N2O4S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "428.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCNC(=O)COC1=CC=C(C=C1)C=C(C2=NC3=CC=CC=C3S2)SCC(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCNC(=O)COC1=CC=C(C=C1)/C=C(\C2=NC3=CC=CC=C3S2)/SCC(=O)O" }, { 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 { 142, 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 "428.08644947" } }, count { heavy-atom 29, 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 } } }