PC-Compounds ::= { { id { id cid 3245059 }, 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, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8, 8, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19 }, aid2 { 15, 8, 9, 7, 9, 23, 9, 10, 10, 18, 20, 10, 12, 11, 21, 22, 13, 14, 15, 24, 16, 20, 17, 25, 18, 19, 26, 19, 28, 27, 29 }, order { single, single, single, single, single, single, double, single, single, double, triple, double, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, double, single, single, single } }, 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 { { 2, 10, 0 }, { 71279, 10, -4 }, { 55443, 10, -4 }, { 55443, 10, -4 }, { 3732, 10, -3 }, { 81279, 10, -4 }, { 45981, 10, -4 }, { 76279, 10, -4 }, { 61279, 10, -4 }, { 45981, 10, -4 }, { 86279, 10, -4 }, { 3732, 10, -3 }, { 91279, 10, -4 }, { 91279, 10, -4 }, { 2866, 10, -3 }, { 101279, 10, -4 }, { 101279, 10, -4 }, { 2866, 10, -3 }, { 106279, 10, -4 }, { 86279, 10, -4 }, { 70453, 10, -4 }, { 77356, 10, -4 }, { 57369, 10, -4 }, { 3732, 10, -3 }, { 88179, 10, -4 }, { 104379, 10, -4 }, { 23291, 10, -4 }, { 104379, 10, -4 }, { 112479, 10, -4 } }, y { { 2035, 10, -3 }, { 1035, 10, -3 }, { 18398, 10, -4 }, { 2303, 10, -4 }, { 35, 10, -3 }, { -24291, 10, -4 }, { 1535, 10, -3 }, { 169, 10, -3 }, { 1035, 10, -3 }, { 535, 10, -3 }, { 169, 10, -3 }, { 2035, 10, -3 }, { -697, 10, -3 }, { 1035, 10, -3 }, { 1535, 10, -3 }, { -697, 10, -3 }, { 1035, 10, -3 }, { 535, 10, -3 }, { 169, 10, -3 }, { -1563, 10, -3 }, { -431, 10, -4 }, { -4416, 10, -4 }, { 24291, 10, -4 }, { 2655, 10, -3 }, { 1572, 10, -3 }, { -1234, 10, -3 }, { 225, 10, -3 }, { 1572, 10, -3 }, { 169, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 4, 5, 5, 7, 7, 11, 11, 12, 13, 14, 15, 16, 17 }, aid2 { 7, 9, 9, 10, 10, 18, 10, 12, 13, 14, 15, 16, 17, 18, 19, 19 } } } } } }, 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 { 385, 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 4 }, { 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 1 }, { 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 '00000371C07380004010000000000000000000000001600000003C40 0000000000005801FC00001C0450000001AC08C55F04BDF0BEC99008B00736676400A2D22DF112 B409D9203874B888E8E2E09991942008689002C8CA3F1080800E80000000001000000000000000 200000000000000000'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 "2-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]b enzonitrile" }, { 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 "2-[[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)thio]methyl]ben zonitrile" }, { 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 "2-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanylm ethyl]benzonitrile" }, { 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 "2-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]b enzonitrile" }, { 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 "2-[(6-bromanyl-1H-imidazo[4,5-b]pyridin-2-yl)sulfanylmethy l]benzenecarbonitrile" }, { 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 "2-[[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)thio]methyl]ben zonitrile" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C14H9BrN4S/c15-11-5-12-13(17-7-11)19-14(18-12)20- 8-10-4-2-1-3-9(10)6-16/h1-5,7H,8H2,(H,17,18,19)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "DEYMHFHACXKPOV-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 35, 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 "343.97313" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C14H9BrN4S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "345.22" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C(=C1)CSC2=NC3=C(N2)C=C(C=N3)Br)C#N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C(=C1)CSC2=NC3=C(N2)C=C(C=N3)Br)C#N" }, { 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 { 907, 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 "343.97313" } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }