126961329 -OEChem-12152013033D 57 60 0 1 0 0 0 0 0999 V2000 2.6812 -1.4074 0.0797 P 0 0 0 0 0 0 0 0 0 0 0 0 3.0641 -0.1296 1.0172 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3969 -1.1210 -0.6617 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3523 2.0935 1.3296 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3216 3.2267 -1.6944 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.7375 4.9349 -0.4454 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5710 -2.8598 -1.0232 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6015 -2.7140 1.0836 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9813 -1.6632 -0.9031 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5158 3.7961 -0.9209 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.7595 -2.1536 -1.4423 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8282 -3.8587 0.6277 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3287 -2.9746 1.7379 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9377 -1.0747 -2.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7955 -2.5593 -2.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3610 1.1312 0.4407 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0716 1.8324 0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2083 1.9464 1.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9357 1.6453 0.8734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0166 2.6675 -1.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2551 2.2932 0.5451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8257 3.3153 -1.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3103 3.1281 -0.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8244 0.7987 1.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9460 -0.0118 0.3257 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1793 0.3042 2.7096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4224 -1.3167 0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6554 -1.0009 2.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7772 -1.8113 1.7071 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5492 -2.1618 -0.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8893 -1.3123 -1.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9678 -2.9829 -2.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3379 -3.7959 -0.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2267 -4.8286 0.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5106 -2.2987 1.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3902 -3.3485 2.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0631 -0.5072 -2.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8800 -0.7020 -2.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8198 -2.9999 -2.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6407 -3.1878 -2.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9531 0.9771 -0.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6818 2.1034 2.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4680 2.9255 0.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1330 1.4102 1.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9779 1.0145 1.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8950 2.8219 -1.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7978 3.9630 -2.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6890 0.3623 -0.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0861 0.9310 3.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9311 -1.3861 3.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1491 -2.8267 1.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1295 -0.6496 -1.8901 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7061 -0.6993 -0.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7478 -1.9604 -0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8123 -3.6532 -2.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0793 -3.5791 -2.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1878 -2.3358 -3.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 16 1 0 0 0 0 4 21 1 0 0 0 0 4 24 1 0 0 0 0 5 10 1 0 0 0 0 6 10 2 0 0 0 0 7 30 2 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 23 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 15 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 13 40 1 0 0 0 0 14 33 1 0 0 0 0 14 35 1 0 0 0 0 15 34 1 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 20 22 2 0 0 0 0 20 46 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 25 48 1 0 0 0 0 26 28 1 0 0 0 0 26 49 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 28 29 2 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 M CHG 2 5 -1 10 1 M END > DB16057 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NWGZZGNICQFUHV-OAHLLOKOSA-N/SDF?record_type=3d > C[C@@H](OP(=O)(N1CC1)N1CC1)C1=CC(OC2=CC(=CC=C2)C(=O)N(C)C)=C(C=C1)[N+]([O-])=O > InChI=1S/C21H25N4O6P/c1-15(31-32(29,23-9-10-23)24-11-12-24)16-7-8-19(25(27)28)20(14-16)30-18-6-4-5-17(13-18)21(26)22(2)3/h4-8,13-15H,9-12H2,1-3H3/t15-/m1/s1 > NWGZZGNICQFUHV-OAHLLOKOSA-N > C21H25N4O6P > 460.427 > 460.151171539 > 4 > 57 > 7.194461707258732e-09 > 44.34703563537145 > 1 > 0 > 0 > 1 > (1R)-1-{3-[3-(dimethylcarbamoyl)phenoxy]-4-nitrophenyl}ethyl bis(aziridin-1-yl)phosphinate > 2.36 > 1.6390713220000004 > -3.51 > 1 > 0 > 4 > 0 > -1.1426268955858128 > 105.0 > 118.31830000000001 > 9 > 1 > 1.41e-01 g/l > 2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxoprop-1-en-1-yl]phenyl (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate > 0 $$$$