PC-Compounds ::= { { id { id cid 53384795 }, 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 }, 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, 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, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 16, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 23, 23, 24, 24, 26, 26, 27 }, aid2 { 17, 21, 25, 51, 25, 6, 7, 8, 17, 22, 13, 14, 19, 28, 29, 20, 30, 31, 11, 12, 17, 12, 15, 16, 18, 32, 33, 34, 15, 35, 16, 36, 37, 38, 25, 39, 40, 41, 42, 43, 44, 45, 46, 22, 23, 24, 26, 47, 27, 48, 27, 49, 50 }, order { single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { planar { left 9, ltop 11, lbottom 17, right 12, rtop 34, rbottom 10, 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 }, conformers { { x { { 46783, 10, -4 }, { 92619, 10, -4 }, { 77619, 10, -4 }, { 47619, 10, -4 }, { 46783, 10, -4 }, { 52619, 10, -4 }, { 52619, 10, -4 }, { 37619, 10, -4 }, { 62619, 10, -4 }, { 62619, 10, -4 }, { 67619, 10, -4 }, { 67619, 10, -4 }, { 62619, 10, -4 }, { 47619, 10, -4 }, { 67619, 10, -4 }, { 52619, 10, -4 }, { 52619, 10, -4 }, { 77619, 10, -4 }, { 47619, 10, -4 }, { 32619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 82619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 57368, 10, -4 }, { 57368, 10, -4 }, { 38695, 10, -4 }, { 31793, 10, -4 }, { 68695, 10, -4 }, { 61793, 10, -4 }, { 73819, 10, -4 }, { 65719, 10, -4 }, { 41419, 10, -4 }, { 73819, 10, -4 }, { 49519, 10, -4 }, { 76542, 10, -4 }, { 83445, 10, -4 }, { 42249, 10, -4 }, { 44519, 10, -4 }, { 52988, 10, -4 }, { 27249, 10, -4 }, { 29519, 10, -4 }, { 37988, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 95719, 10, -4 } }, y { { 25368, 10, -4 }, { 34641, 10, -4 }, { 43301, 10, -4 }, { -25981, 10, -4 }, { 9273, 10, -4 }, { -1732, 10, -3 }, { -34641, 10, -4 }, { -25981, 10, -4 }, { 1732, 10, -3 }, { 0, 10, 0 }, { 25981, 10, -4 }, { 866, 10, -3 }, { -1732, 10, -3 }, { -866, 10, -3 }, { -866, 10, -3 }, { 0, 10, 0 }, { 1732, 10, -3 }, { 25981, 10, -4 }, { -43301, 10, -4 }, { -34641, 10, -4 }, { 2232, 10, -3 }, { 1232, 10, -3 }, { 2732, 10, -3 }, { 7321, 10, -4 }, { 34641, 10, -4 }, { 2232, 10, -3 }, { 1232, 10, -3 }, { -38626, 10, -4 }, { -30656, 10, -4 }, { -19875, 10, -4 }, { -2386, 10, -3 }, { 32087, 10, -4 }, { 28101, 10, -4 }, { 866, 10, -3 }, { -2269, 10, -3 }, { -866, 10, -3 }, { -866, 10, -3 }, { 5369, 10, -4 }, { 19875, 10, -4 }, { 2386, 10, -3 }, { -40201, 10, -4 }, { -48671, 10, -4 }, { -46401, 10, -4 }, { -31541, 10, -4 }, { -4001, 10, -3 }, { -37741, 10, -4 }, { 3352, 10, -3 }, { 1121, 10, -4 }, { 2542, 10, -3 }, { 9221, 10, -4 }, { 4001, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 6, 6, 10, 10, 13, 14, 21, 21, 22, 23, 24, 26 }, aid2 { 17, 21, 17, 22, 13, 14, 15, 16, 15, 16, 22, 23, 24, 26, 27, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 512, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371E07B30004000000000000000000000000001600000003060 0000000000005801F400001E04000800000C08C1DE0432C9B3081208AC0324F24C0083F0A0610A 3848983D3864980820B2E09191846008648000E8C8079891020E08000000000001001000000000 000200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(Z)-4-(1,3-benzothiazol-2-yl)-5-[4-(diethylamino)phenyl]pe nt-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 "2021.10.14" }, value sval "(Z)-4-(1,3-benzothiazol-2-yl)-5-[4-(diethylamino)phenyl]-4 -pentenoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(Z)-4-(1,3-benzothiazol-2-yl)-5-[4-(diethylamino)ph enyl]pent-4-enoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(Z)-4-(1,3-benzothiazol-2-yl)-5-[4-(diethylamino)phenyl]pe nt-4-enoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(Z)-4-(1,3-benzothiazol-2-yl)-5-[4-(diethylamino)phenyl]pe nt-4-enoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(Z)-4-(1,3-benzothiazol-2-yl)-5-[4-(diethylamino)phenyl]pe nt-4-enoic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H24N2O2S/c1-3-24(4-2)18-12-9-16(10-13-18)15-17 (11-14-21(25)26)22-23-19-7-5-6-8-20(19)27-22/h5-10,12-13,15H,3-4,11,14H2,1-2H3 ,(H,25,26)/b17-15-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "AHFVXMGYPPLGIL-ICFOKQHNSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 56, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "380.15584919" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H24N2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "380.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN(CC)C1=CC=C(C=C1)C=C(CCC(=O)O)C2=NC3=CC=CC=C3S2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN(CC)C1=CC=C(C=C1)/C=C(/CCC(=O)O)\C2=NC3=CC=CC=C3S2" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 817, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "380.15584919" } }, count { heavy-atom 27, 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 } } }