208
  Mrv0541 02241213042D          

 32 35  0  0  0  0            999 V2000
    5.0861    1.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3716    1.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    1.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9427    1.0934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9427    0.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2282   -0.1441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572   -0.1441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2282    1.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5138    1.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5138    0.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7993    1.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0848    1.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6998    1.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1847    0.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0848    0.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7993   -0.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6998    0.0135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9548   -0.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617   -0.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0973   -1.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6848   -2.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9178   -1.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3748   -0.3907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0893   -0.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8430   -0.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5104   -0.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4242   -1.7730    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.2641   -0.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3503    0.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6829    0.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9292    0.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4484    0.8014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 32  1  1  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 16  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 31  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
> <DATABASE_ID>
DB06908

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CC1=CC2=C(C=C1)N(CC1=C(C)OC(=N1)C1=C(Cl)C=CC=C1)C=C2)(OCC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H23ClN2O4/c1-3-30-22(24(28)29)13-16-8-9-21-17(12-16)10-11-27(21)14-20-15(2)31-23(26-20)18-6-4-5-7-19(18)25/h4-12,22H,3,13-14H2,1-2H3,(H,28,29)/t22-/m0/s1

> <INCHI_KEY>
PAWOPJKHTZCKMT-QFIPXVFZSA-N

> <FORMULA>
C24H23ClN2O4

> <MOLECULAR_WEIGHT>
438.903

> <EXACT_MASS>
438.134634941

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.998994218602517

> <JCHEM_AVERAGE_POLARIZABILITY>
46.94773042804403

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-3-(1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-indol-5-yl)-2-ethoxypropanoic acid

> <ALOGPS_LOGP>
5.38

> <JCHEM_LOGP>
5.0830820076666665

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.002995126840206

> <JCHEM_PKA_STRONGEST_BASIC>
0.3730135266401828

> <JCHEM_POLAR_SURFACE_AREA>
77.49

> <JCHEM_REFRACTIVITY>
128.7977

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06908

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-3-(1-{[2-(2-CHLOROPHENYL)-5-METHYL-1,3-OXAZOL-4-YL]METHYL}-1H-INDOL-5-YL)-2-ETHOXYPROPANOIC ACID

$$$$