1FR
  Mrv0541 02241213032D          

 30 33  0  0  0  0            999 V2000
    2.9901    1.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7046    0.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7046   -0.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2757   -0.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2757    0.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5612    1.0492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4871   -2.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7842   -0.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3982   -0.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8461   -1.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0392   -1.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1432   -0.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3363    0.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0813    0.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2967    1.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2967    1.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5822    2.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5822    0.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1322    1.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2051   -1.1180    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6802   -1.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1281   -2.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3831   -3.2274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0813    2.1291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5662    1.4617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1322    1.8742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8467    0.6367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5612    1.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9901   -0.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5612    0.4653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3 29  2  0  0  0  0
  4  5  2  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  6  0  0  0
  6 30  1  6  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  2  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
 17 26  2  0  0  0  0
 18 19  2  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06897

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](C)(NC1=CC2=C(ON=C2C2=CC(Cl)=CC(CCCO)=C2)C=N1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H22ClN3O2/c1-15(17-7-3-2-4-8-17)26-22-13-20-21(14-25-22)29-27-23(20)18-10-16(6-5-9-28)11-19(24)12-18/h2-4,7-8,10-15,28H,5-6,9H2,1H3,(H,25,26)/t15-/m0/s1

> <INCHI_KEY>
MMGKIHLBFPJYJL-HNNXBMFYSA-N

> <FORMULA>
C23H22ClN3O2

> <MOLECULAR_WEIGHT>
407.893

> <EXACT_MASS>
407.14005467

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.4765673680324626e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
43.850663582958106

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[3-chloro-5-(5-{[(1S)-1-phenylethyl]amino}-[1,2]oxazolo[5,4-c]pyridin-3-yl)phenyl]propan-1-ol

> <ALOGPS_LOGP>
5.34

> <JCHEM_LOGP>
4.950280935

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.75099584222639

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.956243361974193

> <JCHEM_PKA_STRONGEST_BASIC>
2.1698302563073377

> <JCHEM_POLAR_SURFACE_AREA>
71.18

> <JCHEM_REFRACTIVITY>
116.95039999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06897

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-[3-chloro-5-(5-{[(1S)-1-phenylethyl]amino}isoxazolo[5,4-c]pyridin-3-yl)phenyl]propan-1-ol

$$$$