PC-Compounds ::= { { id { id cid 67562277 }, 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 }, element { s, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 8, 8, 9, 10, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 4, 9, 7, 14, 5, 9, 5, 6, 8, 7, 21, 10, 10, 22, 11, 23, 13, 24, 13, 15, 16, 25, 17, 26, 27, 18, 28, 19, 29, 30, 31, 32, 20, 33, 20, 34, 35 }, order { single, single, single, single, single, double, double, single, single, double, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { planar { left 11, ltop 9, lbottom 24, right 13, rtop 25, rbottom 12, 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 }, conformers { { x { { 72764, 10, -4 }, { 3732, 10, -3 }, { 72764, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 786, 10, -2 }, { 45981, 10, -4 }, { 886, 10, -2 }, { 1036, 10, -2 }, { 936, 10, -2 }, { 2866, 10, -3 }, { 1086, 10, -2 }, { 1086, 10, -2 }, { 2, 10, 0 }, { 1186, 10, -2 }, { 1186, 10, -2 }, { 1236, 10, -2 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 40611, 10, -4 }, { 917, 10, -2 }, { 905, 10, -2 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 1055, 10, -2 }, { 1055, 10, -2 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 1217, 10, -2 }, { 1217, 10, -2 }, { 1298, 10, -2 } }, y { { 11708, 10, -4 }, { 1366, 10, -3 }, { -4387, 10, -4 }, { 866, 10, -3 }, { -134, 10, -3 }, { 1366, 10, -3 }, { 866, 10, -3 }, { -634, 10, -3 }, { 366, 10, -3 }, { -134, 10, -3 }, { 366, 10, -3 }, { -5, 10, -1 }, { -5, 10, -1 }, { 866, 10, -3 }, { -1366, 10, -3 }, { 366, 10, -3 }, { 1366, 10, -3 }, { -1366, 10, -3 }, { 366, 10, -3 }, { -5, 10, -1 }, { 1986, 10, -3 }, { -1254, 10, -3 }, { -444, 10, -3 }, { 903, 10, -3 }, { -10369, 10, -4 }, { 3911, 10, -4 }, { 3911, 10, -4 }, { -1903, 10, -3 }, { 903, 10, -3 }, { 1903, 10, -3 }, { 1676, 10, -3 }, { 8291, 10, -4 }, { -1903, 10, -3 }, { 903, 10, -3 }, { -5, 10, -1 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 3, 3, 4, 4, 5, 6, 7, 8, 12, 12, 15, 16, 18, 19 }, aid2 { 4, 9, 5, 9, 5, 6, 8, 7, 10, 10, 15, 16, 18, 19, 20, 20 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 327, 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 3 }, { 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 4 }, { 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 '00000371C07A20004000000000000000000000000001600000003060 0000000000005801F400001E04000000000C0CA1DE0232C7B2081408A4032462440083F8A0612A 3848983C366C980C26A2E4B19B863828E4C011E8E807B0C0000E00400004000001000080000800 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 "6-ethoxy-2-[(E)-styryl]-1,3-benzothiazole" }, { 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 "6-ethoxy-2-[(E)-2-phenylethenyl]-1,3-benzothiazole" }, { 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 "6-ethoxy-2-[(E)-2-phenylethenyl]-1,3-benzothiazole" }, { 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 "6-ethoxy-2-[(E)-2-phenylethenyl]-1,3-benzothiazole" }, { 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 "6-ethoxy-2-[(E)-2-phenylethenyl]-1,3-benzothiazole" }, { 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 "6-ethoxy-2-[(E)-styryl]-1,3-benzothiazole" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C17H15NOS/c1-2-19-14-9-10-15-16(12-14)20-17(18-15 )11-8-13-6-4-3-5-7-13/h3-12H,2H2,1H3/b11-8+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VZSXXBJTMVCSHO-DHZHZOJOSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 5, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "281.08743528" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H15NOS" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "281.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC1=CC2=C(C=C1)N=C(S2)C=CC3=CC=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC1=CC2=C(C=C1)N=C(S2)/C=C/C3=CC=CC=C3" }, { 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 { 504, 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 "281.08743528" } }, count { heavy-atom 20, 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 } } }