224
  Mrv0541 02241213042D          

 20 22  0  0  0  0            999 V2000
    0.3104   -0.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9778   -1.4441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -1.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1021   -2.2288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7229   -2.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7624   -1.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9340   -0.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7186   -0.6372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9340    0.4428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7186    0.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2035    0.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1135   -0.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7779    0.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0426    0.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5275   -0.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3781    1.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1986    1.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -0.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6835    0.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5040    0.8026    0.0000 Cl  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
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  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 18  1  0  0  0  0
 16 17  2  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06914

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=CC=C(CCC2(CN3C=CN=C3)OCCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H17ClN2O2/c16-14-3-1-13(2-4-14)5-6-15(19-9-10-20-15)11-18-8-7-17-12-18/h1-4,7-8,12H,5-6,9-11H2

> <INCHI_KEY>
NPIOYRIZNLPLDH-UHFFFAOYSA-N

> <FORMULA>
C15H17ClN2O2

> <MOLECULAR_WEIGHT>
292.761

> <EXACT_MASS>
292.097855505

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.21200424015935143

> <JCHEM_AVERAGE_POLARIZABILITY>
30.1009559003456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-({2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl}methyl)-1H-imidazole

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
3.2062071366666665

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.429820666469778

> <JCHEM_POLAR_SURFACE_AREA>
36.28

> <JCHEM_REFRACTIVITY>
77.7565

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06914

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-({2-[2-(4-CHLOROPHENYL)ETHYL]-1,3-DIOXOLAN-2-YL}METHYL)-1H-IMIDAZOLE

$$$$