DFW
  Mrv0541 02241213342D          

 26 29  0  0  0  0            999 V2000
    2.6387   -1.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0598   -1.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8848   -1.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2973   -1.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1223   -1.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5348   -1.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1223   -0.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2973   -0.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6368    0.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8917    1.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3397    1.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4673    1.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9242   -1.9635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098   -1.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4252   -1.8059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098   -0.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9242    0.5115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9242   -0.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6387   -0.7260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7222    0.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4252   -0.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1702    0.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098    1.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098    0.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4953    2.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9242    2.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2 15  1  0  0  0  0
  2 21  2  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
  7  8  2  0  0  0  0
  9 10  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 18  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07653

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CNC1=NC=NC2=C1C(=C(O2)C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H15N3O3/c24-15(25)11-21-19-17-16(13-7-3-1-4-8-13)18(14-9-5-2-6-10-14)26-20(17)23-12-22-19/h1-10,12H,11H2,(H,24,25)(H,21,22,23)

> <INCHI_KEY>
VXTCEUDVOCLEJG-UHFFFAOYSA-N

> <FORMULA>
C20H15N3O3

> <MOLECULAR_WEIGHT>
345.3514

> <EXACT_MASS>
345.111341361

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9951225281753929

> <JCHEM_AVERAGE_POLARIZABILITY>
35.37341478829768

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({5,6-diphenylfuro[2,3-d]pyrimidin-4-yl}amino)acetic acid

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
3.207296576252493

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.432913314081635

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.697131800517893

> <JCHEM_PKA_STRONGEST_BASIC>
2.994096458116092

> <JCHEM_POLAR_SURFACE_AREA>
88.25000000000001

> <JCHEM_REFRACTIVITY>
98.2578

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07653

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(5,6-DIPHENYLFURO[2,3-D]PYRIMIDIN-4-YL)GLYCINE

$$$$