DFY
  Mrv0541 02241213342D          

 26 29  0  0  0  0            999 V2000
    2.4796   -1.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2189   -1.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0439   -1.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4564   -2.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2814   -2.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6939   -1.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2814   -0.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4564   -0.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7959    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0509    1.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4988    1.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3081    1.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651   -2.1372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0506   -1.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2660   -1.9796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0506   -0.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651    0.3378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651   -0.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4796   -0.8997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5631    0.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2660   -0.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0111    0.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0506    1.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0506    0.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3361    1.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4796    0.7503    0.0000 C   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
 17 26  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  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07654

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(CCO)C1=NC=NC2=C1C(=C(O2)C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H19N3O2/c1-24(12-13-25)20-18-17(15-8-4-2-5-9-15)19(16-10-6-3-7-11-16)26-21(18)23-14-22-20/h2-11,14,25H,12-13H2,1H3

> <INCHI_KEY>
VDJWWYRYKMXMKA-UHFFFAOYSA-N

> <FORMULA>
C21H19N3O2

> <MOLECULAR_WEIGHT>
345.3945

> <EXACT_MASS>
345.147726867

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
8.404231123938193e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
37.413120235116764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({5,6-diphenylfuro[2,3-d]pyrimidin-4-yl}(methyl)amino)ethan-1-ol

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
3.8031721359999997

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.577145964514331

> <JCHEM_PKA_STRONGEST_BASIC>
2.936103549000648

> <JCHEM_POLAR_SURFACE_AREA>
62.39

> <JCHEM_REFRACTIVITY>
102.7003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07654

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5,6-DIPHENYL-FURO[2,3-D]PYRIMIDIN-4-YLAMINO)-ACETIC

$$$$