PC-Compounds ::= { { id { id cid 32702747 }, 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 }, 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, 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 }, charge { { aid 2, value -1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 17, 18, 18, 18, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 31, 31, 32 }, aid2 { 19, 23, 30, 30, 6, 7, 8, 19, 24, 11, 33, 34, 12, 13, 18, 35, 36, 15, 16, 17, 14, 15, 19, 21, 22, 16, 37, 17, 38, 20, 39, 40, 41, 42, 43, 44, 45, 46, 30, 47, 48, 25, 49, 26, 50, 24, 28, 29, 27, 51, 27, 52, 55, 31, 53, 32, 54, 32, 56, 57 }, order { single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, double, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 10, ltop 14, lbottom 19, right 15, rtop 9, rbottom 41, 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 }, conformers { { x { { 46783, 10, -4 }, { 62619, 10, -4 }, { 77619, 10, -4 }, { 107619, 10, -4 }, { 46783, 10, -4 }, { 112619, 10, -4 }, { 97619, 10, -4 }, { 112619, 10, -4 }, { 77619, 10, -4 }, { 62619, 10, -4 }, { 122619, 10, -4 }, { 92619, 10, -4 }, { 92619, 10, -4 }, { 67619, 10, -4 }, { 67619, 10, -4 }, { 82619, 10, -4 }, { 82619, 10, -4 }, { 107619, 10, -4 }, { 52619, 10, -4 }, { 62619, 10, -4 }, { 127619, 10, -4 }, { 127619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 137619, 10, -4 }, { 137619, 10, -4 }, { 142619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 67619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 106793, 10, -4 }, { 113695, 10, -4 }, { 117368, 10, -4 }, { 117368, 10, -4 }, { 95719, 10, -4 }, { 95719, 10, -4 }, { 72368, 10, -4 }, { 72368, 10, -4 }, { 64519, 10, -4 }, { 79519, 10, -4 }, { 79519, 10, -4 }, { 112988, 10, -4 }, { 104519, 10, -4 }, { 102249, 10, -4 }, { 57869, 10, -4 }, { 57869, 10, -4 }, { 124519, 10, -4 }, { 124519, 10, -4 }, { 140719, 10, -4 }, { 140719, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 148819, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { 3717, 10, -4 }, { 30311, 10, -4 }, { 21651, 10, -4 }, { -1299, 10, -3 }, { -12377, 10, -4 }, { -21651, 10, -4 }, { -1299, 10, -3 }, { -433, 10, -3 }, { -1299, 10, -3 }, { -433, 10, -3 }, { -21651, 10, -4 }, { -433, 10, -3 }, { -21651, 10, -4 }, { 433, 10, -3 }, { -1299, 10, -3 }, { -433, 10, -3 }, { -21651, 10, -4 }, { 433, 10, -3 }, { -433, 10, -3 }, { 1299, 10, -3 }, { -30311, 10, -4 }, { -1299, 10, -3 }, { 67, 10, -3 }, { -933, 10, -3 }, { -30311, 10, -4 }, { -1299, 10, -3 }, { -21651, 10, -4 }, { 567, 10, -3 }, { -1433, 10, -3 }, { 21651, 10, -4 }, { 67, 10, -3 }, { -933, 10, -3 }, { -23771, 10, -4 }, { -27756, 10, -4 }, { -8315, 10, -4 }, { -345, 10, -4 }, { 1039, 10, -4 }, { -2702, 10, -3 }, { 345, 10, -4 }, { 8315, 10, -4 }, { -1836, 10, -3 }, { 1039, 10, -4 }, { -2702, 10, -3 }, { 743, 10, -3 }, { 9699, 10, -4 }, { 123, 10, -3 }, { 16976, 10, -4 }, { 9005, 10, -4 }, { -3568, 10, -3 }, { -7621, 10, -4 }, { -3568, 10, -3 }, { -7621, 10, -4 }, { 1187, 10, -3 }, { -2053, 10, -3 }, { -21651, 10, -4 }, { 377, 10, -3 }, { -1243, 10, -3 } }, 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, 11, 11, 12, 13, 21, 22, 23, 23, 24, 25, 26, 28, 29, 31 }, aid2 { 19, 23, 19, 24, 12, 13, 16, 17, 21, 22, 16, 17, 25, 26, 24, 28, 29, 27, 27, 31, 32, 32 } } } } } }, charge -1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 62, 10, 1 } }, { 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 0 }, { 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 C000000000005801F400001E04000000000C08C1DE0432C9B3081008AC0324F24C0083F0A0610A 3848983D3864980820B2E09191842008648000E8C8079891020E08000000000001001000000000 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 "(E)-4-(1,3-benzothiazol-2-yl)-5-[4-[benzyl(ethyl)amino]phe nyl]pent-4-enoate" }, { 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-[4-[ethyl-(phenylmethyl)am ino]phenyl]-4-pentenoate" }, { 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-[4-[benzyl(ethyl)am ino]phenyl]pent-4-enoate" }, { 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-[4-[benzyl(ethyl)amino]phe nyl]pent-4-enoate" }, { 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-[4-[ethyl-(phenylmethyl)am ino]phenyl]pent-4-enoate" }, { 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-[4-[benzyl(ethyl)amino]phe nyl]pent-4-enoate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C27H26N2O2S/c1-2-29(19-21-8-4-3-5-9-21)23-15-12-2 0(13-16-23)18-22(14-17-26(30)31)27-28-24-10-6-7-11-25(24)32-27/h3-13,15-16,18H ,2,14,17,19H2,1H3,(H,30,31)/p-1/b22-18+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OGHMSAWRFLWPDK-RELWKKBWSA-M" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 73, 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 "441.16367422" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H25N2O2S-" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "441.6" }, { 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(CCC(=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(\CCC(=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 { 845, 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 "441.16367422" } }, count { heavy-atom 32, 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 } } }