FRL
  Mrv0541 02241213392D          

 32 35  0  0  0  0            999 V2000
   -2.3610   -1.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5360   -1.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1235   -1.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5360   -2.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3610   -2.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7735   -1.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5985   -1.8703    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2985   -1.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1864   -2.5377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711   -2.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711   -1.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1864   -1.2028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855   -2.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -2.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855   -1.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855   -0.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711    0.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711    1.0172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6855    1.4297    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6855    2.2547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2566    1.4297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4971    1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0491    1.7073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6366    2.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1704    2.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9722    3.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7927    3.2617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4873    3.8429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4768    0.7253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1798    1.7217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  1  0  0  0
 19 31  1  1  0  0  0
 20 21  1  1  0  0  0
 20 23  1  0  0  0  0
 20 32  1  6  0  0  0
 22 24  1  0  0  0  0
 22 27  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07786

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](C)(O)[C@]([H])(CCC1=CC=CC2=C1OC(=N2)C1=CC=C(Cl)C=C1)N1C=NC(=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H21ClN4O3/c1-13(28)19(27-11-18(21(24)29)25-12-27)10-7-14-3-2-4-17-20(14)30-22(26-17)15-5-8-16(23)9-6-15/h2-6,8-9,11-13,19,28H,7,10H2,1H3,(H2,24,29)/t13-,19-/m0/s1

> <INCHI_KEY>
SMFRBBHLVBWHGB-DJJJIMSYSA-N

> <FORMULA>
C22H21ClN4O3

> <MOLECULAR_WEIGHT>
424.88

> <EXACT_MASS>
424.130218265

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00017043333183627135

> <JCHEM_AVERAGE_POLARIZABILITY>
43.93854632467833

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(3S,4S)-1-[2-(4-chlorophenyl)-1,3-benzoxazol-7-yl]-4-hydroxypentan-3-yl]-1H-imidazole-4-carboxamide

> <ALOGPS_LOGP>
3.78

> <JCHEM_LOGP>
3.534320065

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.859378944451608

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.808151446254138

> <JCHEM_PKA_STRONGEST_BASIC>
3.232063400429304

> <JCHEM_POLAR_SURFACE_AREA>
107.17

> <JCHEM_REFRACTIVITY>
123.53729999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07786

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-((1R,2S)-1-{2-[2-(4-CHLOROPHENYL)-1,3-BENZOXAZOL-7-YL]ETHYL}-2-HYDROXYPROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE

$$$$