PC-Compounds ::= { { id { id cid 75811001 }, 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 }, element { br, s, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 6, 7, 7, 7, 7, 9, 9, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 20, 21 }, aid2 { 20, 8, 9, 11, 8, 10, 18, 21, 19, 8, 11, 19, 22, 10, 13, 14, 12, 17, 18, 15, 23, 16, 24, 16, 25, 26, 20, 27, 28, 21, 29 }, order { single, single, single, double, double, single, double, single, triple, single, single, single, single, single, double, double, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single } }, stereo { tetrahedral { center 7, above 8, top 11, bottom 19, below 22, parity any, type tetrahedral } }, 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 }, conformers { { x { { 97619, 10, -4 }, { 46783, 10, -4 }, { 62619, 10, -4 }, { 46783, 10, -4 }, { 92619, 10, -4 }, { 72619, 10, -4 }, { 62619, 10, -4 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 67619, 10, -4 }, { 77619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 82619, 10, -4 }, { 82619, 10, -4 }, { 67619, 10, -4 }, { 92619, 10, -4 }, { 97619, 10, -4 }, { 59519, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 79519, 10, -4 }, { 79519, 10, -4 }, { 103819, 10, -4 } }, y { { -21651, 10, -4 }, { 12377, 10, -4 }, { -1299, 10, -3 }, { -3717, 10, -4 }, { 433, 10, -3 }, { 21651, 10, -4 }, { 433, 10, -3 }, { 433, 10, -3 }, { 933, 10, -3 }, { -67, 10, -3 }, { -433, 10, -3 }, { -433, 10, -3 }, { 1433, 10, -3 }, { -567, 10, -3 }, { 933, 10, -3 }, { -67, 10, -3 }, { -1299, 10, -3 }, { 433, 10, -3 }, { 1299, 10, -3 }, { -1299, 10, -3 }, { -433, 10, -3 }, { 9699, 10, -4 }, { 2053, 10, -3 }, { -1187, 10, -3 }, { 1243, 10, -3 }, { -377, 10, -3 }, { -1836, 10, -3 }, { 9699, 10, -4 }, { -433, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 4, 4, 5, 5, 7, 9, 9, 10, 12, 12, 13, 14, 15, 17, 20 }, aid2 { 8, 9, 8, 10, 18, 21, 19, 10, 13, 14, 17, 18, 15, 16, 16, 20, 21 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 451, 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 '00000371C07320004010000000000000000000000001600000003C40 0000000000005801FC00001E0440000001AD0CC1DE043CC1B2081008BC07B477440083F0A0750A 3C48D83D3864F808A0FAE09591842188608000E8CBDF1881400E00000000000001000000000000 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 "2-(1,3-benzothiazol-2-yl)-3-(5-bromo-3-pyridyl)-3-oxo-prop anenitrile" }, { 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 "2-(1,3-benzothiazol-2-yl)-3-(5-bromo-3-pyridinyl)-3-oxopro panenitrile" }, { 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 "2-(1,3-benzothiazol-2-yl)-3-(5-bromopyridin-3-yl)-3-oxopro panenitrile" }, { 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 "2-(1,3-benzothiazol-2-yl)-3-(5-bromopyridin-3-yl)-3-oxopro panenitrile" }, { 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 "2-(1,3-benzothiazol-2-yl)-3-(5-bromanylpyridin-3-yl)-3-oxi danylidene-propanenitrile" }, { 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 "2-(1,3-benzothiazol-2-yl)-3-(5-bromo-3-pyridyl)-3-keto-pro pionitrile" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C15H8BrN3OS/c16-10-5-9(7-18-8-10)14(20)11(6-17)15 -19-12-3-1-2-4-13(12)21-15/h1-5,7-8,11H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PRZDWCJBTVZVKM-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 33, 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 "356.95715" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C15H8BrN3OS" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "358.2" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C2C(=C1)N=C(S2)C(C#N)C(=O)C3=CC(=CN=C3)Br" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C2C(=C1)N=C(S2)C(C#N)C(=O)C3=CC(=CN=C3)Br" }, { 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 { 949, 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 "356.95715" } }, count { heavy-atom 21, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }