PFQ
  Mrv0541 02241214042D          

 25 28  0  0  0  0            999 V2000
    2.7075   -1.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0090   -1.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8160   -1.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2285   -1.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0535   -1.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4660   -1.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0535   -0.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2285   -0.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5680    0.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8229    1.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2709    1.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5361    1.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9930   -2.0423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2785   -1.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4939   -1.8847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2785   -0.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9930    0.4327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9930   -0.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7075   -0.8048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7910    0.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4939   -0.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2390    0.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2785    1.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2785    0.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5641    2.0827    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  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08393

> <DATABASE_NAME>
drugbank

> <SMILES>
OCCNC1=NC=NC2=C1C(=C(O2)C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H17N3O2/c24-12-11-21-19-17-16(14-7-3-1-4-8-14)18(15-9-5-2-6-10-15)25-20(17)23-13-22-19/h1-10,13,24H,11-12H2,(H,21,22,23)

> <INCHI_KEY>
UQHINZSKNAAVOZ-UHFFFAOYSA-N

> <FORMULA>
C20H17N3O2

> <MOLECULAR_WEIGHT>
331.3679

> <EXACT_MASS>
331.132076803

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00011903488320399849

> <JCHEM_AVERAGE_POLARIZABILITY>
35.14292023038419

> <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)ethan-1-ol

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
3.167906404666667

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.91157459614464

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.57378599164659

> <JCHEM_PKA_STRONGEST_BASIC>
3.0858132210959135

> <JCHEM_POLAR_SURFACE_AREA>
71.18

> <JCHEM_REFRACTIVITY>
98.4655

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08393

> <DRUG_GROUPS>
experimental

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

$$$$