PC-Compounds ::= { { id { id cid 34903263 }, 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 }, element { cl, s, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 19, 20, 20, 20 }, aid2 { 18, 6, 7, 5, 7, 21, 6, 12, 13, 9, 10, 14, 15, 10, 21, 22, 16, 17, 20, 18, 23, 19, 24, 16, 25, 17, 26, 27, 28, 19, 29, 30, 31, 32 }, order { single, single, single, single, double, triple, double, single, single, single, single, double, single, double, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 9, ltop 7, lbottom 21, right 10, rtop 22, rbottom 8, 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 }, conformers { { x { { 2, 10, 0 }, { 55443, 10, -4 }, { 55443, 10, -4 }, { 81279, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 61279, 10, -4 }, { 86279, 10, -4 }, { 71279, 10, -4 }, { 76279, 10, -4 }, { 106279, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 91279, 10, -4 }, { 91279, 10, -4 }, { 101279, 10, -4 }, { 101279, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 116279, 10, -4 }, { 76279, 10, -4 }, { 73179, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 88179, 10, -4 }, { 88179, 10, -4 }, { 104379, 10, -4 }, { 104379, 10, -4 }, { 23291, 10, -4 }, { 116279, 10, -4 }, { 122479, 10, -4 }, { 116279, 10, -4 } }, y { { 1, 10, 0 }, { -8047, 10, -4 }, { 8047, 10, -4 }, { 1732, 10, -3 }, { 5, 10, -1 }, { -5, 10, -1 }, { 0, 10, 0 }, { -866, 10, -3 }, { 0, 10, 0 }, { -866, 10, -3 }, { -866, 10, -3 }, { 1, 10, 0 }, { -1, 10, 0 }, { 0, 10, 0 }, { -1732, 10, -3 }, { -0, 10, 0 }, { -1732, 10, -3 }, { 5, 10, -1 }, { -5, 10, -1 }, { -866, 10, -3 }, { 866, 10, -3 }, { -1403, 10, -3 }, { 162, 10, -2 }, { -162, 10, -2 }, { 5369, 10, -4 }, { -2269, 10, -3 }, { 5369, 10, -4 }, { -2269, 10, -3 }, { -81, 10, -2 }, { -1486, 10, -3 }, { -866, 10, -3 }, { -246, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 3, 3, 5, 5, 6, 8, 8, 11, 11, 12, 13, 14, 15, 18 }, aid2 { 6, 7, 5, 7, 6, 12, 13, 14, 15, 16, 17, 18, 19, 16, 17, 19 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2009.05.18" }, 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 { 447, 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 2 }, { 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 '00000371C07B00004400000000000000000000000001600000003060 0000000000005801F400001C06000000000C0A815E2032C1B2081008B40724624400A3F0A0610F 3848983C30669808A0A2E19391842008608000E8C8071080000E40020000020001008004000004 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)-2-(5-chloro-1,3-benzothiazol-2-yl)-3-(p-tolyl)prop-2-e nenitrile" }, { 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)-2-(5-chloro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)- 2-propenenitrile" }, { 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)-2-(5-chloro-1,3-benzothiazol-2-yl)-3-(4-methylp henyl)prop-2-enenitrile" }, { 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)-2-(5-chloro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)p rop-2-enenitrile" }, { 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)-2-(5-chloranyl-1,3-benzothiazol-2-yl)-3-(4-methylpheny l)prop-2-enenitrile" }, { 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)-2-(5-chloro-1,3-benzothiazol-2-yl)-3-(p-tolyl)acryloni trile" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C17H11ClN2S/c1-11-2-4-12(5-3-11)8-13(10-19)17-20- 15-9-14(18)6-7-16(15)21-17/h2-9H,1H3/b13-8+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZZHZXXFDQGICHL-MDWZMJQESA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 52, 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 "310.0331472" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H11ClN2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "310.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)C=C(C#N)C2=NC3=C(S2)C=CC(=C3)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)/C=C(\C#N)/C2=NC3=C(S2)C=CC(=C3)Cl" }, { 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 { 649, 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 "310.0331472" } }, count { heavy-atom 21, 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 } } }