6954 -OEChem-10051720193D 19 19 0 0 0 0 0 0 0999 V2000 2.5970 0.0024 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5589 3.5143 -0.0006 O 0 5 0 0 0 0 0 0 0 0 0 0 0.5667 -3.5134 -0.0006 O 0 5 0 0 0 0 0 0 0 0 0 0 2.4774 2.4472 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4827 -2.4419 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5878 1.0943 0.0003 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.5857 -1.1011 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2238 2.4516 -0.0002 N 0 3 0 0 0 0 0 0 0 0 0 0 1.2292 -2.4491 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.9788 -0.0029 0.0001 N 0 3 0 0 0 0 0 0 0 0 0 0 0.5323 1.2084 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5348 -1.2076 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2310 0.0011 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5587 -0.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8626 1.2071 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8602 -1.2089 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4103 2.1467 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4060 -2.1496 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9327 0.8025 -0.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 19 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 14 1 0 0 0 0 11 13 2 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 M CHG 6 2 -1 3 -1 6 -1 8 1 9 1 10 1 M END > DB03651 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OXNIZHLAWKMVMX-UHFFFAOYSA-N/SDF?record_type=3d > OC1=C(C=C(C=C1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O > InChI=1S/C6H3N3O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H > OXNIZHLAWKMVMX-UHFFFAOYSA-N > C6H3N3O7 > 229.1039 > 228.997099465 > 7 > 19 > -0.9999779182114434 > 16.94468391177283 > 1 > 1 > 0 > 0 > 2,4,6-trinitrophenol > 1.83 > 1.4896330623333336 > -3.07 > 0 > -1 > 1 > -1 > 2.3440438370957284 > -8.682829848019434 > 149.64999999999998 > 47.000400000000006 > 3 > 1 > 1.94e-01 g/l > biotin > 0 $$$$