PNE Mrv0541 02241214042D 25 25 0 0 0 0 999 V2000 -1.8181 -1.6792 0.0000 P 0 0 1 0 0 0 0 0 0 0 0 0 -2.5842 -1.3730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5119 -0.9132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1243 -2.4453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0520 -1.9854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4038 -1.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3622 -1.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0105 -1.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7765 -1.5772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8926 -0.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4247 -1.0668 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3069 -0.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1908 -1.3730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8390 -0.8627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3087 -2.1896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2324 -1.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1145 -2.6999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9985 -1.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5288 -2.9040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6467 -2.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7628 -3.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1770 -3.4144 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.0592 -4.2309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9431 -3.1082 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.8825 -0.8501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 6 0 0 0 1 3 1 1 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 16 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 1 0 0 0 11 13 1 0 0 0 0 11 25 1 6 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 21 1 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 M CHG 2 22 1 24 -1 M END > DB08411 > drugbank > [H][C@@](C)(NC(=O)CCC[P@](O)(=O)OC1=CC=C(C=C1)[N+]([O-])=O)C(O)=O > InChI=1S/C13H17N2O8P/c1-9(13(17)18)14-12(16)3-2-8-24(21,22)23-11-6-4-10(5-7-11)15(19)20/h4-7,9H,2-3,8H2,1H3,(H,14,16)(H,17,18)(H,21,22)/t9-/m0/s1 > InChIKey=KBXXIYHMPQZHCH-VIFPVBQESA-N > 7 > 32.068603040672684 > 1 > 3 > 360.072252042 > 0 > C13H17N2O8P > 1 > (2S)-2-{4-[hydroxy(4-nitrophenoxy)phosphoryl]butanamido}propanoic acid > 0.44 > 0.45837908433333385 > -3.52 > 360.2564 > 0 > 1 > -2 > 3.7202072440329914 > 1.8105722261776211 > -1.0925620954622257 > 158.74999999999997 > 81.72279999999999 > 9 > 1 > 1.08e-01 g/l > (2S)-2-{4-[hydroxy(4-nitrophenoxy)phosphoryl]butanamido}propanoic acid > 0 > DB08411 > experimental > PARA-NITROPHENYL PHOSPHONOBUTANOYL L-ALANINE $$$$