Mrv1533004231518252D
12 12 0 0 0 0 999 V2000
0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.4750 0.0000 C 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
0.7145 2.0625 0.0000 N 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
0.7145 -1.2375 0.0000 C 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 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
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
8 11 1 0 0 0 0
11 12 2 0 0 0 0
5 12 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0341370
> <DATABASE_NAME>
hmdb
> <SMILES>
CC(=O)NC1=CC=C(C=O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C9H9NO2/c1-7(12)10-9-4-2-8(6-11)3-5-9/h2-6H,1H3,(H,10,12)
> <INCHI_KEY>
SKLUWKYNZNXSLX-UHFFFAOYSA-N
> <FORMULA>
C9H9NO2
> <MOLECULAR_WEIGHT>
163.176
> <EXACT_MASS>
163.063328534
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
21
> <JCHEM_AVERAGE_POLARIZABILITY>
16.80979509611805
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
N-(4-formylphenyl)acetamide
> <ALOGPS_LOGP>
1.06
> <JCHEM_LOGP>
0.9234585279999998
> <ALOGPS_LOGS>
-2.51
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.831220211634918
> <JCHEM_PKA_STRONGEST_BASIC>
-4.406484435623608
> <JCHEM_POLAR_SURFACE_AREA>
46.17
> <JCHEM_REFRACTIVITY>
47.50500000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.99e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
P-formylacetanilide
> <JCHEM_VEBER_RULE>
0
$$$$