Mrv1652309092222322D
13 13 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
0.0000 3.3000 0.0000 N 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 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 C 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
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
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 2 0 0 0 0
5 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
10 11 1 0 0 0 0
11 12 2 0 0 0 0
7 12 1 0 0 0 0
12 13 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0341240
> <DATABASE_NAME>
hmdb
> <SMILES>
CNC(C)C(=O)C1=CC=CC=C1C
> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO/c1-8-6-4-5-7-10(8)11(13)9(2)12-3/h4-7,9,12H,1-3H3
> <INCHI_KEY>
PRGXFAWAMOFULD-UHFFFAOYSA-N
> <FORMULA>
C11H15NO
> <MOLECULAR_WEIGHT>
177.247
> <EXACT_MASS>
177.115364107
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
28
> <JCHEM_AVERAGE_POLARIZABILITY>
20.16521725545398
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-(methylamino)-1-(2-methylphenyl)propan-1-one
> <JCHEM_LOGP>
2.1215295173333337
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA_STRONGEST_ACIDIC>
18.622021203361417
> <JCHEM_PKA_STRONGEST_BASIC>
8.037740550148605
> <JCHEM_POLAR_SURFACE_AREA>
29.1
> <JCHEM_REFRACTIVITY>
54.13020000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
2-(methylamino)-1-(2-methylphenyl)propan-1-one
> <JCHEM_VEBER_RULE>
1
$$$$