PC-Compounds ::= { { id { id cid 5738814 }, 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 }, element { s, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 16, 16, 17, 17, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 18, 19, 8, 9, 6, 7, 10, 18, 20, 25, 8, 26, 27, 9, 28, 29, 30, 31, 32, 33, 11, 12, 14, 34, 15, 35, 14, 15, 16, 36, 37, 17, 38, 18, 25, 20, 21, 22, 23, 39, 24, 40, 24, 41, 42 }, order { single, single, single, single, single, single, single, double, single, triple, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { planar { left 16, ltop 13, lbottom 38, right 17, rtop 25, rbottom 18, 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 }, conformers { { x { { 46783, 10, -4 }, { 127619, 10, -4 }, { 107619, 10, -4 }, { 46783, 10, -4 }, { 72619, 10, -4 }, { 112619, 10, -4 }, { 112619, 10, -4 }, { 122619, 10, -4 }, { 122619, 10, -4 }, { 97619, 10, -4 }, { 92619, 10, -4 }, { 92619, 10, -4 }, { 77619, 10, -4 }, { 82619, 10, -4 }, { 82619, 10, -4 }, { 67619, 10, -4 }, { 62619, 10, -4 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 67619, 10, -4 }, { 113695, 10, -4 }, { 106793, 10, -4 }, { 106793, 10, -4 }, { 113695, 10, -4 }, { 128445, 10, -4 }, { 121542, 10, -4 }, { 121542, 10, -4 }, { 128445, 10, -4 }, { 95719, 10, -4 }, { 95719, 10, -4 }, { 79519, 10, -4 }, { 79519, 10, -4 }, { 64519, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { 8047, 10, -4 }, { -866, 10, -3 }, { -866, 10, -3 }, { -8047, 10, -4 }, { 1732, 10, -3 }, { -0, 10, 0 }, { -1732, 10, -3 }, { -0, 10, 0 }, { -1732, 10, -3 }, { -866, 10, -3 }, { -1732, 10, -3 }, { -0, 10, 0 }, { -866, 10, -3 }, { -1732, 10, -3 }, { 0, 10, 0 }, { -866, 10, -3 }, { 0, 10, 0 }, { 0, 10, 0 }, { 5, 10, -1 }, { -5, 10, -1 }, { 1, 10, 0 }, { -1, 10, 0 }, { 5, 10, -1 }, { -5, 10, -1 }, { 866, 10, -3 }, { 6106, 10, -4 }, { 2121, 10, -4 }, { -19441, 10, -4 }, { -23426, 10, -4 }, { 2121, 10, -4 }, { 6106, 10, -4 }, { -23426, 10, -4 }, { -19441, 10, -4 }, { -2269, 10, -3 }, { 5369, 10, -4 }, { -2269, 10, -3 }, { 5369, 10, -4 }, { -1403, 10, -3 }, { 162, 10, -2 }, { -162, 10, -2 }, { 81, 10, -2 }, { -81, 10, -2 } }, 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, 11, 12, 13, 13, 19, 19, 20, 21, 22, 23 }, aid2 { 18, 19, 18, 20, 11, 12, 14, 15, 14, 15, 20, 21, 22, 23, 24, 24 } } } } } }, 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 { 528, 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 0 }, { 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 3 }, { 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 '00000371E07B20004000000000000000000000000001600000003C60 8000000000005801F400001E04000000000C08E1DE0630C1B3081408B40724624400A3F0A0610A 3848983C3864980AA0A2E09191872008608000F8C8071080000E08000000000001001000000000 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 "(E)-2-(1,3-benzothiazol-2-yl)-3-(4-morpholinophenyl)prop-2 -enenitrile" }, { 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 "(E)-2-(1,3-benzothiazol-2-yl)-3-[4-(4-morpholinyl)phenyl]- 2-propenenitrile" }, { 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 "(E)-2-(1,3-benzothiazol-2-yl)-3-(4-morpholin-4-ylph enyl)prop-2-enenitrile" }, { 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 "(E)-2-(1,3-benzothiazol-2-yl)-3-(4-morpholin-4-ylphenyl)pr op-2-enenitrile" }, { 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 "(E)-2-(1,3-benzothiazol-2-yl)-3-(4-morpholin-4-ylphenyl)pr op-2-enenitrile" }, { 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 "(E)-2-(1,3-benzothiazol-2-yl)-3-(4-morpholinophenyl)acrylo nitrile" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C20H17N3OS/c21-14-16(20-22-18-3-1-2-4-19(18)25-20 )13-15-5-7-17(8-6-15)23-9-11-24-12-10-23/h1-8,13H,9-12H2/b16-13+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "NMOHFZAGATWFCV-DTQAZKPQSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 39, 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 "347.10923335" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H17N3OS" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "347.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1COCCN1C2=CC=C(C=C2)C=C(C#N)C3=NC4=CC=CC=C4S3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1COCCN1C2=CC=C(C=C2)/C=C(\C#N)/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 "2021.10.14" }, value fval { 774, 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 "347.10923335" } }, 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 } } }