65679 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 16 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 5 6 7 7 8 8 8 9 9 10 10 11 11 12 12 15 15 15 16 16 17 17 19 19 20 21 22 22 23 23 24 24 25 3 4 7 11 13 18 14 18 10 15 14 18 21 21 24 13 14 12 16 13 17 26 27 28 19 29 20 30 20 31 32 22 23 33 25 34 25 35 36 2 2 1 1 1 1 2 2 1 1 1 1 1 1 2 2 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 5 255 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 8.1282 5.5022 8.6282 9.1282 5.5138 3.732 7.2622 4.5961 3.7359 6.3961 8.1282 7.2622 6.3961 5.5022 7.2622 9.0382 7.2461 4.5961 9.0462 8.1441 3.732 2.8641 2 2.8718 2.0038 6.6422 7.2622 7.8822 9.5715 6.7056 9.5844 8.1418 2.8617 1.4619 2.8742 1.4681 -0.5209 1.0138 -1.3869 -0.5209 -2.0555 1.0033 -1.0209 -0.5417 -2.045 -0.5209 0.4791 0.9791 0.4791 -1.0556 -2.0209 0.986 2.0206 0.4999 2.0276 2.5484 -1.045 -0.5484 -1.0517 -2.5484 -2.0517 -2.0209 -2.6409 -2.0209 0.6698 2.3244 2.3355 3.1684 0.0716 -0.7438 -3.1684 -2.3638 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 8 8 9 9 10 10 11 11 12 16 17 19 21 22 23 24 13 18 14 18 21 24 13 14 12 16 17 19 20 20 22 23 25 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 741 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07B38004000000000000000000000000000000000003C4081000000000000B1C000001E04004000000C0CC1DA043FB993081402A80237777C70C2883931222009D838B86CD88866E2C0B9B99C30086CC523C8E92790C0200E00000000000400000000000000080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-methyl-6,6-dioxo-3-(2-pyridyl)-[1,3]oxazino[5,6-c][1,2]benzothiazine-2,4-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-methyl-6,6-dioxo-3-(2-pyridinyl)-[1,3]oxazino[5,6-c][1,2]benzothiazine-2,4-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-methyl-6,6-dioxo-3-pyridin-2-yl-[1,3]oxazino[5,6-c][1,2]benzothiazine-2,4-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-methyl-6,6-dioxo-3-pyridin-2-yl-[1,3]oxazino[5,6-c][1,2]benzothiazine-2,4-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-methyl-6,6-bis(oxidanylidene)-3-pyridin-2-yl-[1,3]oxazino[5,6-c][1,2]benzothiazine-2,4-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6,6-diketo-5-methyl-3-(2-pyridyl)-[1,3]oxazino[5,6-c][1,2]benzothiazine-2,4-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H11N3O5S/c1-18-13-14(10-6-2-3-7-11(10)25(18,22)23)24-16(21)19(15(13)20)12-8-4-5-9-17-12/h2-9H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OEHFRZLKGRKFAS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 357.04194163 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H11N3O5S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 357.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C2=C(C3=CC=CC=C3S1(=O)=O)OC(=O)N(C2=O)C4=CC=CC=N4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C2=C(C3=CC=CC=C3S1(=O)=O)OC(=O)N(C2=O)C4=CC=CC=N4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 105 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 357.04194163 25 0 0 0 0 0 0 0 1 -1