DF2
  Mrv0541 02241213332D          

 28 31  0  0  0  0            999 V2000
    3.8452   -2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1467   -1.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3217   -1.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0908   -2.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9158   -2.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3283   -1.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9158   -0.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0908   -0.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5697   -0.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3148    0.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8668    1.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6738    1.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1307   -2.5167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5597    1.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4163   -2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4163   -1.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5597    2.4333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1307   -0.0417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1307   -0.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8452   -1.2792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6316   -2.3591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9287    0.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6316   -1.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3767   -0.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8452    1.1958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8452    0.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1307    1.6083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3509    0.9039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 20  2  0  0  0  0
  2  3  1  0  0  0  0
  2 21  1  0  0  0  0
  2 23  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 24  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 22  1  0  0  0  0
 13 15  2  0  0  0  0
 14 17  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  2  0  0  0  0
 16 23  1  0  0  0  0
 18 19  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  6  0  0  0
 25 28  1  6  0  0  0
M  END
> <DATABASE_ID>
DB07648

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](O)(CO)CNC1=C2C(NC(=C2C2=CC=CC=C2)C2=CC=CC=C2)=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20N4O2/c26-12-16(27)11-22-20-18-17(14-7-3-1-4-8-14)19(15-9-5-2-6-10-15)25-21(18)24-13-23-20/h1-10,13,16,26-27H,11-12H2,(H2,22,23,24,25)/t16-/m1/s1

> <INCHI_KEY>
TWEONIHFGKSPLC-MRXNPFEDSA-N

> <FORMULA>
C21H20N4O2

> <MOLECULAR_WEIGHT>
360.4091

> <EXACT_MASS>
360.158625904

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6693594980199135

> <JCHEM_AVERAGE_POLARIZABILITY>
38.77222577164222

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-3-({5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)propane-1,2-diol

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
2.4772100550000005

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.999797854269591

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.268452344536104

> <JCHEM_PKA_STRONGEST_BASIC>
6.308215526250897

> <JCHEM_POLAR_SURFACE_AREA>
94.06000000000002

> <JCHEM_REFRACTIVITY>
106.6734

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07648

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R)-3-{[(4Z)-5,6-DIPHENYL-6,7-DIHYDRO-4H-PYRROLO[2,3-D]PYRIMIDIN-4-YLIDENE]AMINO}PROPANE-1,2-DIOL

$$$$