PFP
  Mrv0541 02241214042D          

 29 32  0  0  0  0            999 V2000
   -1.1245    2.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3175    2.5091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0626    1.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7444    1.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9994    0.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6146    1.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3596    0.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4473    0.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7023   -0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4869   -0.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2014   -0.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2014    0.3531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9158    0.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9158    1.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303    2.0031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9158   -0.8844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9158   -1.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2014   -2.1219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4869   -1.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7023   -1.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2173   -1.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077   -1.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0202   -2.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8452   -2.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2577   -1.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0827   -1.2969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4952   -2.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8452   -0.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0202   -0.5824    0.0000 C   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
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  2  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 29  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08392

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C(C=C1)C1=C(C2=C(NCCO)N=CN=C2O1)C1=CC=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H21N3O4/c1-27-16-7-3-14(4-8-16)18-19-21(23-11-12-26)24-13-25-22(19)29-20(18)15-5-9-17(28-2)10-6-15/h3-10,13,26H,11-12H2,1-2H3,(H,23,24,25)

> <INCHI_KEY>
ARBUGBBNEFAECO-UHFFFAOYSA-N

> <FORMULA>
C22H21N3O4

> <MOLECULAR_WEIGHT>
391.4198

> <EXACT_MASS>
391.153206175

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00012002212428947271

> <JCHEM_AVERAGE_POLARIZABILITY>
41.212895690457756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
2.8525638733333336

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.913648206477855

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.573835247661735

> <JCHEM_PKA_STRONGEST_BASIC>
3.0896101687429605

> <JCHEM_POLAR_SURFACE_AREA>
89.64

> <JCHEM_REFRACTIVITY>
111.39190000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08392

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[5,6-BIS-(4-METHOXY-PHENYL)-FURO[2,3-D]PYRIMIDIN-4-YLAMINO]-ETHANOL

$$$$