PC-Compounds ::= { { id { id cid 75459054 }, 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 }, element { s, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 15, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 21, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 30, 30, 31 }, aid2 { 20, 22, 29, 55, 29, 6, 7, 8, 20, 23, 9, 32, 33, 10, 11, 15, 34, 35, 18, 19, 13, 36, 14, 37, 13, 14, 17, 38, 39, 40, 41, 42, 17, 20, 21, 43, 24, 44, 25, 45, 29, 46, 47, 23, 27, 28, 26, 48, 26, 49, 50, 30, 51, 31, 52, 31, 53, 54 }, order { single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 16, ltop 20, lbottom 21, right 17, rtop 12, rbottom 43, 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 }, conformers { { x { { 46783, 10, -4 }, { 82619, 10, -4 }, { 82619, 10, -4 }, { 47619, 10, -4 }, { 46783, 10, -4 }, { 52619, 10, -4 }, { 52619, 10, -4 }, { 37619, 10, -4 }, { 47619, 10, -4 }, { 47619, 10, -4 }, { 62619, 10, -4 }, { 62619, 10, -4 }, { 52619, 10, -4 }, { 67619, 10, -4 }, { 32619, 10, -4 }, { 62619, 10, -4 }, { 67619, 10, -4 }, { 52619, 10, -4 }, { 37619, 10, -4 }, { 52619, 10, -4 }, { 67619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 47619, 10, -4 }, { 32619, 10, -4 }, { 37619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 77619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 57368, 10, -4 }, { 57368, 10, -4 }, { 31793, 10, -4 }, { 38695, 10, -4 }, { 41419, 10, -4 }, { 65719, 10, -4 }, { 49519, 10, -4 }, { 73819, 10, -4 }, { 37988, 10, -4 }, { 29519, 10, -4 }, { 27249, 10, -4 }, { 73819, 10, -4 }, { 58819, 10, -4 }, { 34519, 10, -4 }, { 68695, 10, -4 }, { 61793, 10, -4 }, { 50719, 10, -4 }, { 26419, 10, -4 }, { 34519, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 88819, 10, -4 } }, y { { 38358, 10, -4 }, { 47631, 10, -4 }, { 30311, 10, -4 }, { -1299, 10, -3 }, { 22264, 10, -4 }, { -21651, 10, -4 }, { -433, 10, -3 }, { -1299, 10, -3 }, { -30311, 10, -4 }, { 433, 10, -3 }, { -433, 10, -3 }, { 1299, 10, -3 }, { 1299, 10, -3 }, { 433, 10, -3 }, { -433, 10, -3 }, { 30311, 10, -4 }, { 21651, 10, -4 }, { -38971, 10, -4 }, { -30311, 10, -4 }, { 30311, 10, -4 }, { 38971, 10, -4 }, { 35311, 10, -4 }, { 25311, 10, -4 }, { -47631, 10, -4 }, { -38971, 10, -4 }, { -47631, 10, -4 }, { 40311, 10, -4 }, { 20311, 10, -4 }, { 38971, 10, -4 }, { 35311, 10, -4 }, { 25311, 10, -4 }, { -25636, 10, -4 }, { -17665, 10, -4 }, { -15111, 10, -4 }, { -19096, 10, -4 }, { 433, 10, -3 }, { -9699, 10, -4 }, { 1836, 10, -3 }, { 433, 10, -3 }, { -123, 10, -3 }, { 1039, 10, -4 }, { -743, 10, -3 }, { 21651, 10, -4 }, { -38971, 10, -4 }, { -24942, 10, -4 }, { 45077, 10, -4 }, { 41092, 10, -4 }, { -53001, 10, -4 }, { -38971, 10, -4 }, { -53001, 10, -4 }, { 46511, 10, -4 }, { 14111, 10, -4 }, { 38411, 10, -4 }, { 22211, 10, -4 }, { 47631, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 7, 7, 9, 9, 10, 11, 12, 12, 18, 19, 22, 22, 23, 24, 25, 27, 28, 30 }, aid2 { 20, 22, 20, 23, 10, 11, 18, 19, 13, 14, 13, 14, 24, 25, 23, 27, 28, 26, 26, 30, 31, 31 } } } } } }, 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 { 611, 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 5 }, { 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 8 }, { 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 '00000371E07B30004000000000000000000000000001600000003060 C000000000005801F400001E04000800000C08C1DE0432C9B3081208AC0324F24C0083F0A0610A 3848983D3864980820B2E0919184600864C000E8C8073480000E08000000000001001000000000 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 "(Z)-3-(1,3-benzothiazol-2-yl)-4-[4-[benzyl(ethyl)amino]phe nyl]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 "(Z)-3-(1,3-benzothiazol-2-yl)-4-[4-[ethyl-(phenylmethyl)am ino]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 "(Z)-3-(1,3-benzothiazol-2-yl)-4-[4-[benzyl(ethyl)am ino]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 "(Z)-3-(1,3-benzothiazol-2-yl)-4-[4-[benzyl(ethyl)amino]phe nyl]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 "(Z)-3-(1,3-benzothiazol-2-yl)-4-[4-[ethyl-(phenylmethyl)am ino]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 "(Z)-3-(1,3-benzothiazol-2-yl)-4-[4-[benzyl(ethyl)amino]phe nyl]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/C26H24N2O2S/c1-2-28(18-20-8-4-3-5-9-20)22-14-12-1 9(13-15-22)16-21(17-25(29)30)26-27-23-10-6-7-11-24(23)31-26/h3-16H,2,17-18H2,1 H3,(H,29,30)/b21-16-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "UPROVPLVJSDVDL-PGMHBOJBSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 64, 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 "428.15584919" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H24N2O2S" }, { 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 "CCN(CC1=CC=CC=C1)C2=CC=C(C=C2)C=C(CC(=O)O)C3=NC4=CC=CC=C4S3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN(CC1=CC=CC=C1)C2=CC=C(C=C2)/C=C(/CC(=O)O)\C3=NC4=CC=CC= C4S3" }, { 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 { 817, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "428.15584919" } }, count { heavy-atom 31, 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 } } }