PC-Compounds ::= { { id { id cid 46907754 }, 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 }, element { br, s, n, n, n, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22 }, aid2 { 23, 15, 17, 12, 13, 15, 7, 14, 8, 14, 15, 16, 8, 34, 10, 11, 14, 24, 12, 25, 26, 13, 27, 28, 29, 30, 31, 32, 17, 18, 33, 19, 20, 21, 35, 22, 36, 23, 37, 23, 38 }, order { single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, 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, 30, 31, 32, 33, 34, 35, 36, 37, 38 }, conformers { { x { { 57172, 10, -4 }, { 2057, 10, -3 }, { 2866, 10, -3 }, { 2057, 10, -3 }, { 3675, 10, -3 }, { 3675, 10, -3 }, { 2366, 10, -3 }, { 3366, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3366, 10, -3 }, { 2366, 10, -3 }, { 39538, 10, -4 }, { 49483, 10, -4 }, { 35471, 10, -4 }, { 55361, 10, -4 }, { 41349, 10, -4 }, { 51294, 10, -4 }, { 3403, 10, -3 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 20016, 10, -4 }, { 20016, 10, -4 }, { 52005, 10, -4 }, { 29305, 10, -4 }, { 61527, 10, -4 }, { 38827, 10, -4 } }, y { { -54077, 10, -4 }, { -12206, 10, -4 }, { 3672, 10, -4 }, { 3955, 10, -3 }, { 3955, 10, -3 }, { -12206, 10, -4 }, { 49061, 10, -4 }, { 49061, 10, -4 }, { 23672, 10, -4 }, { 18672, 10, -4 }, { 18672, 10, -4 }, { 8672, 10, -4 }, { 8672, 10, -4 }, { 33672, 10, -4 }, { -6328, 10, -4 }, { -21716, 10, -4 }, { -21716, 10, -4 }, { -29806, 10, -4 }, { -28761, 10, -4 }, { -38942, 10, -4 }, { -36851, 10, -4 }, { -47032, 10, -4 }, { -45986, 10, -4 }, { 26772, 10, -4 }, { 24498, 10, -4 }, { 17596, 10, -4 }, { 17596, 10, -4 }, { 24498, 10, -4 }, { 9749, 10, -4 }, { 2846, 10, -4 }, { 2846, 10, -4 }, { 9749, 10, -4 }, { -26732, 10, -4 }, { 54077, 10, -4 }, { -23097, 10, -4 }, { -3959, 10, -3 }, { -36203, 10, -4 }, { -52696, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 4, 4, 5, 5, 6, 6, 7, 16, 18, 18, 19, 20, 21, 22 }, aid2 { 15, 17, 7, 14, 8, 14, 15, 16, 8, 17, 19, 20, 21, 22, 23, 23 } } } } } }, 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 { 386, 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 6 }, { 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 '00000371C0738000401000000000000000000000000162C000003C40 0000000000000001F000001C0458000001AD08C55F04B191970A1008A6032662640082F0AB610A 3C1DA8343824B88820A2A09911842008688002888A371080800E02000000000000000400000000 000000000000000000'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 "4-(4-bromophenyl)-2-[4-(2H-tetrazol-5-yl)-1-piperidyl]thia zole" }, { 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 "4-(4-bromophenyl)-2-[4-(2H-tetrazol-5-yl)-1-piperidinyl]th iazole" }, { 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 "4-(4-bromophenyl)-2-[4-(2H-tetrazol-5-yl)piperidin- 1-yl]-1,3-thiazole" }, { 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 "4-(4-bromophenyl)-2-[4-(2H-tetrazol-5-yl)piperidin-1-yl]-1 ,3-thiazole" }, { 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 "4-(4-bromophenyl)-2-[4-(2H-1,2,3,4-tetrazol-5-yl)piperidin -1-yl]-1,3-thiazole" }, { 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 "4-(4-bromophenyl)-2-[4-(2H-tetrazol-5-yl)piperidino]thiazo le" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C15H15BrN6S/c16-12-3-1-10(2-4-12)13-9-23-15(17-13 )22-7-5-11(6-8-22)14-18-20-21-19-14/h1-4,9,11H,5-8H2,(H,18,19,20,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "WEDXCRBPCLDIAQ-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 { 36, 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 "390.02623" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C15H15BrN6S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "391.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCC1C2=NNN=N2)C3=NC(=CS3)C4=CC=C(C=C4)Br" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCC1C2=NNN=N2)C3=NC(=CS3)C4=CC=C(C=C4)Br" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 988, 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 "390.02623" } }, count { heavy-atom 23, 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 -1 } } }