25430 -OEChem-10061700213D 29 28 0 0 0 0 0 0 0999 V2000 2.1016 -0.1921 0.4114 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0030 1.2260 -0.3898 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3594 -0.6165 -1.3611 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.5530 2.7631 1.1066 O 0 5 0 0 0 0 0 0 0 0 0 0 4.2680 0.4943 0.3454 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7197 3.2780 -1.0565 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3579 -0.0888 -0.2482 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.4664 2.5400 -0.1015 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.2373 -0.9692 0.4074 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2583 -1.7290 -0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1160 -0.8790 -0.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7381 0.4495 0.7702 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0164 -1.7419 1.7171 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6573 -1.9153 0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5862 -2.6190 -0.8712 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8500 -2.7195 -0.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3548 -1.2001 -1.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4629 -1.8988 -0.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9524 -0.3548 -1.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0270 0.9510 1.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6463 0.3670 1.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7826 -1.2576 2.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3510 -2.7652 1.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8881 -1.8030 2.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1012 -0.9479 0.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6051 -2.5078 1.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2016 -3.6098 -1.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6983 -2.0381 -1.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5785 -2.7465 -0.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 15 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 M CHG 4 3 -1 4 -1 7 1 8 1 M END > DB13408 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BLJBDLGFKNXUCB-UHFFFAOYSA-N/SDF?record_type=3d > CCCC(C)(CO[N+]([O-])=O)CO[N+]([O-])=O > InChI=1S/C7H14N2O6/c1-3-4-7(2,5-14-8(10)11)6-15-9(12)13/h3-6H2,1-2H3 > BLJBDLGFKNXUCB-UHFFFAOYSA-N > C7H14N2O6 > 222.197 > 222.085186179 > 6 > 29 > 20.340982820354714 > 1 > 0 > 0 > 1 > 2-methyl-1-(nitrooxy)-2-[(nitrooxy)methyl]pentane > 2.30 > 2.109122413333332 > -3.16 > 0 > 0 > 0 > -5.768390616492348 > 104.74000000000001 > 48.75990000000001 > 8 > 1 > 1.53e-01 g/l > 2-methyl-1-(nitrooxy)-2-[(nitrooxy)methyl]pentane > 0 $$$$