Mrv0541 02231216382D
10 9 0 0 0 0 999 V2000
1.7605 -1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 -1.4289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 -1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 -2.6664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9039 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6184 -1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3329 -1.4289 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
6.0474 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7454 -2.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9204 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
3 5 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
7 9 1 0 0 0 0
7 10 2 0 0 0 0
M END
> <DATABASE_ID>
DB03026
> <DATABASE_NAME>
drugbank
> <SMILES>
ONC(=O)COP(O)(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C2H6NO6P/c4-2(3-5)1-9-10(6,7)8/h5H,1H2,(H,3,4)(H2,6,7,8)
> <INCHI_KEY>
InChIKey=BAXHHWZKQZIJID-UHFFFAOYSA-N
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
12.035664796189291
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_EXACT_MASS>
170.993273441
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_FORMULA>
C2H6NO6P
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(hydroxycarbamoyl)methoxy]phosphonic acid
> <ALOGPS_LOGP>
-1.22
> <JCHEM_LOGP>
-1.9742841326666665
> <ALOGPS_LOGS>
-1.09
> <JCHEM_MASS>
171.0459
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
6.346351537527857
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3175735037872074
> <JCHEM_PKA_STRONGEST_BASIC>
-5.581908911818805
> <JCHEM_POLAR_SURFACE_AREA>
116.09
> <JCHEM_REFRACTIVITY>
28.8056
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.38e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(hydroxycarbamoyl)methoxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
> <DRUGBANK_ID>
DB03026
> <DRUG_GROUPS>
experimental
> <GENERIC_NAME>
Phosphoglycolohydroxamic Acid
$$$$