473
  Mrv0541 02231214422D          

 19 20  0  0  1  0            999 V2000
    3.0787   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7930    1.6498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5075    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2218    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5075    2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9363    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2218    3.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9363    2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7930    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3642    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3642   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3642   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787   -2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3642   -3.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00473

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(CNC1CCCCC1)OC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H23NO2/c1-13(12-17-15-10-6-3-7-11-15)19-16(18)14-8-4-2-5-9-14/h2,4-5,8-9,13,15,17H,3,6-7,10-12H2,1H3

> <INCHI_KEY>
DKLKMKYDWHYZTD-UHFFFAOYSA-N

> <FORMULA>
C16H23NO2

> <MOLECULAR_WEIGHT>
261.3593

> <EXACT_MASS>
261.172878985

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9986487247953649

> <JCHEM_AVERAGE_POLARIZABILITY>
30.297369122727062

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(cyclohexylamino)propan-2-yl benzoate

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
3.8281649213333333

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.868668944072194

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
76.24070000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00473

> <SECONDARY_ACCESSION_NUMBERS>
APRD01014

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Hexylcaine

> <SYNONYMS>
Hexilcaina; Hexylcaine; Hexylcainum

> <INTERNATIONAL_BRANDS>
Cyclaine

> <SALTS>
Hexylcaine hydrochloride

$$$$