OA2
  Mrv0541 02241214002D          

 23 25  0  0  0  0            999 V2000
   -1.3725    0.0545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6581   -0.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6581   -1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3255   -1.6680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706   -2.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5555   -3.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2456   -2.4526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0094   -1.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0564    0.0545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0564    0.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6581    1.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3725    0.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0870    1.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0870    2.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3725    2.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6581    2.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7709   -0.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4853    0.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4853    0.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1998    1.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9143    0.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9143    0.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1998   -0.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08315

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC=C(O1)C(=O)N(CC1=CC=CC=C1)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H17N3O2/c19-18-20-11-16(23-18)17(22)21(12-14-7-3-1-4-8-14)13-15-9-5-2-6-10-15/h1-11H,12-13H2,(H2,19,20)

> <INCHI_KEY>
KIJXWOGFYAWTNC-UHFFFAOYSA-N

> <FORMULA>
C18H17N3O2

> <MOLECULAR_WEIGHT>
307.3465

> <EXACT_MASS>
307.132076803

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.4186839234372747e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
31.532796960070755

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-N,N-dibenzyl-1,3-oxazole-5-carboxamide

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
2.437401035666668

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.597884743808079

> <JCHEM_PKA_STRONGEST_BASIC>
1.223015794923396

> <JCHEM_POLAR_SURFACE_AREA>
72.36

> <JCHEM_REFRACTIVITY>
88.91560000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08315

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-AMINO-N,N-BIS(PHENYLMETHYL)-1,3-OXAZOLE-5-CARBOXAMIDE

$$$$