Mrv1572004221604002D
16 16 0 0 0 0 999 V2000
-0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 3.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 1.7605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 3.1895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 2.4750 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
5 3 1 0 0 0 0
6 4 2 0 0 0 0
7 3 2 0 0 0 0
7 4 1 0 0 0 0
8 5 2 0 0 0 0
8 6 1 0 0 0 0
9 7 1 0 0 0 0
10 9 2 0 0 0 0
11 9 2 0 0 0 0
13 1 1 0 0 0 0
14 2 1 0 0 0 0
15 8 1 0 0 0 0
16 12 2 0 0 0 0
16 13 1 0 0 0 0
16 14 1 0 0 0 0
16 15 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0254657
> <DATABASE_NAME>
hmdb
> <SMILES>
COP(=O)(OC)OC1=CC=C(C=C1)N(=O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C8H10NO6P/c1-13-16(12,14-2)15-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3
> <INCHI_KEY>
BAFQDKPJKOLXFZ-UHFFFAOYSA-N
> <FORMULA>
C8H10NO6P
> <MOLECULAR_WEIGHT>
247.143
> <EXACT_MASS>
247.024574044
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
26
> <JCHEM_AVERAGE_POLARIZABILITY>
20.68126501346657
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
dimethyl 4-nitrophenyl phosphate
> <ALOGPS_LOGP>
1.42
> <JCHEM_LOGP>
1.7117209833333336
> <ALOGPS_LOGS>
-2.12
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-9.15593296312815
> <JCHEM_POLAR_SURFACE_AREA>
90.58000000000001
> <JCHEM_REFRACTIVITY>
55.20110000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.87e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
methyl paraoxon
> <JCHEM_VEBER_RULE>
0
$$$$