Mrv0541 06181310422D          
 
 18 18  0  0  0  0            999 V2000
   13.9621  -11.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6783  -11.9809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2491  -11.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9621  -10.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3913  -11.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5362  -11.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2525  -12.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2491  -10.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6715  -10.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1042  -11.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3845  -10.7354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5362  -10.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8206  -11.5633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5369  -11.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8206  -10.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2430  -11.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5369  -10.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2492   -9.4876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00256

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN(CC)CC(=O)NC1=C(C)C=CC(O)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C14H22N2O2/c1-5-16(6-2)9-13(18)15-14-10(3)7-8-12(17)11(14)4/h7-8,17H,5-6,9H2,1-4H3,(H,15,18)

> <INCHI_KEY>
PMGUCIDDSCRAMY-UHFFFAOYSA-N

> <FORMULA>
C14H22N2O2

> <MOLECULAR_WEIGHT>
250.3367

> <EXACT_MASS>
250.168127958

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8428929546737637

> <JCHEM_AVERAGE_POLARIZABILITY>
28.69316824017352

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(diethylamino)-N-(3-hydroxy-2,6-dimethylphenyl)acetamide

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
2.539348037999999

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.928854801470719

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.03988825004344

> <JCHEM_PKA_STRONGEST_BASIC>
7.732556152210769

> <JCHEM_POLAR_SURFACE_AREA>
52.57000000000001

> <JCHEM_REFRACTIVITY>
75.9105

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00256

> <NAME>
3-hydroxylidocaine

$$$$