Mrv0541 08221314522D          

 18 18  0  0  1  0            999 V2000
    1.6647   -0.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2117   -0.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8801   -0.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7596    0.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0922   -0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0411    1.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1721   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0451    0.7398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7596   -0.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7085    0.4042    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2606    1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3471   -1.7673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4270   -0.9827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0811    0.9311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8481    1.7318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3203    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7370    1.1891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0674   -0.1150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  8  4  1  1  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  3  1  1  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  5  1  0  0  0  0
 12  7  2  0  0  0  0
 13  2  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14 11  2  0  0  0  0
 15  6  1  0  0  0  0
 15 11  1  0  0  0  0
  8 17  1  6  0  0  0
 10 18  1  6  0  0  0
M  END
> <DATABASE_ID>
DBSALT000307

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.[H][C@]1(CC2=CN=CN2C)COC(=O)[C@@]1([H])CC

> <INCHI_IDENTIFIER>
InChI=1S/C11H16N2O2.ClH/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2;/h5,7-8,10H,3-4,6H2,1-2H3;1H/t8-,10-;/m0./s1

> <INCHI_KEY>
RNAICSBVACLLGM-GNAZCLTHSA-N

> <FORMULA>
C11H17ClN2O2

> <MOLECULAR_WEIGHT>
244.718

> <EXACT_MASS>
244.097855505

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.18896039642523255

> <JCHEM_AVERAGE_POLARIZABILITY>
22.310130122259494

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,4R)-3-ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]oxolan-2-one hydrochloride

> <ALOGPS_LOGP>
1.15

> <JCHEM_LOGP>
0.949751419333334

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.367328729786709

> <JCHEM_POLAR_SURFACE_AREA>
44.120000000000005

> <JCHEM_REFRACTIVITY>
56.5342

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000307

> <NAME>
Pilocarpine hydrochloride

> <DRUG_DRUGBANK_ID>
DB01085

> <DRUG_NAME>
Pilocarpine

> <CAS_NUMBER>
54-71-7

> <UNII>
0WW6D218XJ

$$$$