PC-Compound ::= { id { id cid 7997656 }, 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 }, 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, 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, 5, 5, 5, 6, 6, 6, 7, 7, 7, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 22, 22, 22, 23, 23, 23, 24, 24, 25 }, aid2 { 8, 13, 21, 45, 21, 8, 14, 12, 22, 23, 7, 8, 9, 11, 26, 27, 10, 28, 15, 16, 21, 29, 30, 17, 18, 14, 19, 20, 17, 31, 18, 32, 33, 34, 24, 35, 25, 36, 37, 41, 42, 38, 39, 40, 25, 43, 44 }, order { single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 6, ltop 7, lbottom 8, right 9, rtop 10, rbottom 28, 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 }, conformers { { x { { 46783, 10, -4 }, { 62619, 10, -4 }, { 77619, 10, -4 }, { 46783, 10, -4 }, { 107619, 10, -4 }, { 62619, 10, -4 }, { 67619, 10, -4 }, { 52619, 10, -4 }, { 67619, 10, -4 }, { 77619, 10, -4 }, { 62619, 10, -4 }, { 97619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 82619, 10, -4 }, { 82619, 10, -4 }, { 92619, 10, -4 }, { 92619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 67619, 10, -4 }, { 112619, 10, -4 }, { 112619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 72368, 10, -4 }, { 72368, 10, -4 }, { 64519, 10, -4 }, { 57869, 10, -4 }, { 57869, 10, -4 }, { 79519, 10, -4 }, { 79519, 10, -4 }, { 95719, 10, -4 }, { 95719, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 107249, 10, -4 }, { 117988, 10, -4 }, { 115719, 10, -4 }, { 107249, 10, -4 }, { 115719, 10, -4 }, { 117988, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 65719, 10, -4 } }, y { { -3298, 10, -4 }, { 23296, 10, -4 }, { 14636, 10, -4 }, { -19392, 10, -4 }, { -20005, 10, -4 }, { -11345, 10, -4 }, { -2685, 10, -4 }, { -11345, 10, -4 }, { -20005, 10, -4 }, { -20005, 10, -4 }, { 5976, 10, -4 }, { -20005, 10, -4 }, { -6345, 10, -4 }, { -16345, 10, -4 }, { -28665, 10, -4 }, { -11345, 10, -4 }, { -28665, 10, -4 }, { -11345, 10, -4 }, { -1345, 10, -4 }, { -21345, 10, -4 }, { 14636, 10, -4 }, { -28665, 10, -4 }, { -11345, 10, -4 }, { -6345, 10, -4 }, { -16345, 10, -4 }, { -667, 10, -3 }, { 1301, 10, -4 }, { -25375, 10, -4 }, { 9961, 10, -4 }, { 199, 10, -3 }, { -34035, 10, -4 }, { -5976, 10, -4 }, { -34035, 10, -4 }, { -5976, 10, -4 }, { 4855, 10, -4 }, { -27545, 10, -4 }, { -31765, 10, -4 }, { -14445, 10, -4 }, { -5976, 10, -4 }, { -8245, 10, -4 }, { -34035, 10, -4 }, { -25565, 10, -4 }, { -3245, 10, -4 }, { -19445, 10, -4 }, { 28665, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 4, 4, 10, 10, 12, 12, 13, 13, 14, 15, 16, 19, 20, 24 }, aid2 { 8, 13, 8, 14, 15, 16, 17, 18, 14, 19, 20, 17, 18, 24, 25, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 486, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value binary '00000371E07B3000400000000000000000000000000160000000306000 00000000005801F400001E04000800000C0881DE0432C9B3081208AC0324F24C0083F0A0610A38 48983D3864980820B2E09191846008648000E8C8079891020E0800000000000100100000000000 0200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "(E)-4-(1,3-benzothiazol-2-yl)-5-[4-(dimethylamino)phenyl]pen t-4-enoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "(E)-4-(1,3-benzothiazol-2-yl)-5-[4-(dimethylamino)phenyl]-4- pentenoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "(E)-4-(1,3-benzothiazol-2-yl)-5-[4-(dimethylamino)phenyl]pen t-4-enoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "(E)-4-(1,3-benzothiazol-2-yl)-5-[4-(dimethylamino)phenyl]pen t-4-enoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "(E)-4-(1,3-benzothiazol-2-yl)-5-[4-(dimethylamino)phenyl]pen t-4-enoic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C20H20N2O2S/c1-22(2)16-10-7-14(8-11-16)13-15(9-12-1 9(23)24)20-21-17-5-3-4-6-18(17)25-20/h3-8,10-11,13H,9,12H2,1-2H3,(H,23,24)/b15 -13+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "NVBKHCDSULKNKR-FYWRMAATSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { 48, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 352124549, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C20H20N2O2S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 35245, 10, -2 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CN(C)C1=CC=C(C=C1)C=C(CCC(=O)O)C2=NC3=CC=CC=C3S2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CN(C)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 "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 817, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 352124549, 10, -6 } } }, count { heavy-atom 25, 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 } }