Mrv1652309092222312D
11 11 0 0 0 0 999 V2000
0.7145 2.0625 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
1.4289 0.8250 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
0.7145 -0.4125 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
0.0000 0.8250 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 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
2 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 4 0 0 0
8 11 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0341238
> <DATABASE_NAME>
hmdb
> <SMILES>
CC1=CC=CC=C1C(N)=NO
> <INCHI_IDENTIFIER>
InChI=1S/C8H10N2O/c1-6-4-2-3-5-7(6)8(9)10-11/h2-5,11H,1H3,(H2,9,10)
> <INCHI_KEY>
UAKAWWHOQNNATR-UHFFFAOYSA-N
> <FORMULA>
C8H10N2O
> <MOLECULAR_WEIGHT>
150.181
> <EXACT_MASS>
150.07931295
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
21
> <JCHEM_AVERAGE_POLARIZABILITY>
15.90377663437058
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N'-hydroxy-2-methylbenzene-1-carboximidamide
> <JCHEM_LOGP>
1.4039539523333333
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.257248519332986
> <JCHEM_PKA_STRONGEST_BASIC>
5.258825216435549
> <JCHEM_POLAR_SURFACE_AREA>
58.61
> <JCHEM_REFRACTIVITY>
44.1214
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
N'-hydroxy-2-methylbenzenecarboximidamide
> <JCHEM_VEBER_RULE>
0
$$$$