PC-Compounds ::= { { id { id cid 25333527 }, 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 { cl, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 17, 17, 18, 18, 20, 20, 21, 22, 22, 23, 23, 24, 25 }, aid2 { 24, 19, 21, 9, 10, 7, 8, 11, 19, 20, 26, 9, 27, 28, 10, 29, 30, 31, 32, 33, 34, 12, 13, 15, 35, 16, 36, 15, 16, 17, 37, 38, 18, 39, 19, 26, 21, 22, 23, 24, 40, 25, 41, 25, 42 }, order { single, 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, double, single, single, double, single, double, single, single, single } }, stereo { planar { left 17, ltop 14, lbottom 39, right 18, rtop 26, rbottom 19, 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 { { 2, 10, 0 }, { 55443, 10, -4 }, { 136279, 10, -4 }, { 116279, 10, -4 }, { 55443, 10, -4 }, { 81279, 10, -4 }, { 121279, 10, -4 }, { 121279, 10, -4 }, { 131279, 10, -4 }, { 131279, 10, -4 }, { 106279, 10, -4 }, { 101279, 10, -4 }, { 101279, 10, -4 }, { 86279, 10, -4 }, { 91279, 10, -4 }, { 91279, 10, -4 }, { 76279, 10, -4 }, { 71279, 10, -4 }, { 61279, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 76279, 10, -4 }, { 115453, 10, -4 }, { 122356, 10, -4 }, { 122356, 10, -4 }, { 115453, 10, -4 }, { 130202, 10, -4 }, { 137105, 10, -4 }, { 137105, 10, -4 }, { 130202, 10, -4 }, { 104379, 10, -4 }, { 104379, 10, -4 }, { 88179, 10, -4 }, { 88179, 10, -4 }, { 73179, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 23291, 10, -4 } }, y { { 1, 10, 0 }, { -8047, 10, -4 }, { -866, 10, -3 }, { -866, 10, -3 }, { 8047, 10, -4 }, { 1732, 10, -3 }, { -1732, 10, -3 }, { -0, 10, 0 }, { -1732, 10, -3 }, { -0, 10, 0 }, { -866, 10, -3 }, { 0, 10, 0 }, { -1732, 10, -3 }, { -866, 10, -3 }, { 0, 10, 0 }, { -1732, 10, -3 }, { -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 }, { -19441, 10, -4 }, { -23426, 10, -4 }, { 6106, 10, -4 }, { 2121, 10, -4 }, { -23426, 10, -4 }, { -19441, 10, -4 }, { 2121, 10, -4 }, { 6106, 10, -4 }, { 5369, 10, -4 }, { -2269, 10, -3 }, { 5369, 10, -4 }, { -2269, 10, -3 }, { -1403, 10, -3 }, { 162, 10, -2 }, { -162, 10, -2 }, { -81, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 5, 5, 11, 11, 12, 13, 14, 14, 20, 20, 21, 22, 23, 24 }, aid2 { 19, 21, 19, 20, 12, 13, 15, 16, 15, 16, 21, 22, 23, 24, 25, 25 } } } } } }, 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 { 563, 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 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 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 "2021.05.07" }, value binary '00000371E07B20004400000000000000000000000001600000003C60 8000000000005801F400001E06000000000C0AE1DE2630C1B3081408B40724624400A3F0A0610F 3848983C3866980AA0A2E19391872008608000F8C8071080000E08020000020001001004000004 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-(4-morpholinophen yl)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 "2021.05.07" }, value sval "(E)-2-(5-chloro-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 "2021.05.07" }, value sval "(E)-2-(5-chloro-1,3-benzothiazol-2-yl)-3-(4-morphol in-4-ylphenyl)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-morpholin-4-yl phenyl)prop-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-morpholin-4 -ylphenyl)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-(4-morpholinophen yl)acrylonitrile" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H16ClN3OS/c21-16-3-6-19-18(12-16)23-20(26-19)1 5(13-22)11-14-1-4-17(5-2-14)24-7-9-25-10-8-24/h1-6,11-12H,7-10H2/b15-11+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KDCBNNPJOXAGPS-RVDMUPIBSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 46, 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 "381.0702610" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H16ClN3OS" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "381.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1COCCN1C2=CC=C(C=C2)C=C(C#N)C3=NC4=C(S3)C=CC(=C4)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1COCCN1C2=CC=C(C=C2)/C=C(\C#N)/C3=NC4=C(S3)C=CC(=C4)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 { 774, 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 "381.0702610" } }, count { heavy-atom 26, 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 } } }