Mrv1652303102016492D          

 17 19  0  0  1  0            999 V2000
   12.6043  -16.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9200  -17.6088    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7450  -17.6088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3283  -18.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1035  -18.2751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3366  -19.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9200  -19.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7450  -19.6005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3283  -19.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0428  -19.4297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7573  -19.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4718  -19.4297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7573  -18.1922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0428  -17.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0428  -16.9547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3366  -18.1922    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5744  -17.8764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0096003

> <DATABASE_NAME>
bmdb

> <SMILES>
C[C@H]1OC23NC(CNC2=NC(N)=NC3=O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N5O3/c1-3-5(15)4-2-11-6-9(14-4,17-3)7(16)13-8(10)12-6/h3-5,14-15H,2H2,1H3,(H3,10,11,12,13,16)/t3-,4?,5+,9?/m1/s1

> <INCHI_KEY>
JZTDUNXDDUJXRZ-UPYOWCHBSA-N

> <FORMULA>
C9H13N5O3

> <MOLECULAR_WEIGHT>
239.2312

> <EXACT_MASS>
239.101839307

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
22.177499364697425

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10R,11R)-4-amino-10-hydroxy-11-methyl-12-oxa-3,5,7,13-tetraazatricyclo[7.3.1.0^{1,6}]trideca-3,5-dien-2-one

> <ALOGPS_LOGP>
-1.67

> <JCHEM_LOGP>
-1.9725548943333333

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.23189706545675

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.568547752460386

> <JCHEM_PKA_STRONGEST_BASIC>
3.0128319424798145

> <JCHEM_POLAR_SURFACE_AREA>
121.33

> <JCHEM_REFRACTIVITY>
55.0852

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10R,11R)-4-amino-10-hydroxy-11-methyl-12-oxa-3,5,7,13-tetraazatricyclo[7.3.1.0^{1,6}]trideca-3,5-dien-2-one

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096003

> <GENERIC_NAME>
O2'-4a-cyclic-tetrahydrobiopterin

$$$$