Mrv0541 02231219262D          

 18 19  0  0  1  0            999 V2000
   29.0166   -5.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5845   -6.4570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6753   -6.4371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2463   -3.9621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6753   -3.9621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1273   -3.9334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1273   -5.6407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9608   -5.1996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.3037   -5.2223    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.5876   -5.6320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.3069   -4.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8747   -5.2167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.8747   -4.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9608   -4.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3897   -4.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6753   -5.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3897   -5.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8709   -5.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6  0  0  0
 10  2  1  6  0  0  0
  3 16  2  0  0  0  0
  4 14  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  2  0  0  0  0
  7 12  1  0  0  0  0
  7 17  2  0  0  0  0
  8 14  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  1  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02562

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CN=C2NC(N)=NC(=O)C2=N1)[C@@H](O)[C@H](C)O

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,15-16H,2H2,1H3,(H3,10,11,13,14,17)/t3-,4+,6-/m0/s1

> <INCHI_KEY>
ZHQJVZLJDXWFFX-RPDRRWSUSA-N

> <FORMULA>
C9H13N5O3

> <MOLECULAR_WEIGHT>
239.2312

> <EXACT_MASS>
239.101839307

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0005623358124408226

> <JCHEM_AVERAGE_POLARIZABILITY>
22.767269838090293

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-1,4,6,7-tetrahydropteridin-4-one

> <ALOGPS_LOGP>
-1.41

> <JCHEM_LOGP>
-1.9607441773333334

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.30639551905606

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.22151668203929

> <JCHEM_PKA_STRONGEST_BASIC>
2.5827854919828255

> <JCHEM_POLAR_SURFACE_AREA>
132.66

> <JCHEM_REFRACTIVITY>
57.03320000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02562

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01676

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Quinonoid 7,8-Tetrahydrobiopterin

$$$$