Mrv1652309042000272D          

 19 20  0  0  0  0            999 V2000
 9998.0932 9999.6149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.2326 9999.2046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.9462 9998.7900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.6617 9999.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.9462 9997.9661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.232610000.0295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.380910000.0315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.9543 9997.5486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.3809 9999.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.6665 9998.7876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.6665 9997.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.3809 9997.5503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.8059 9999.2002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.0915 9998.7877    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.0915 9997.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.8059 9997.5504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.5203 9997.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.5203 9998.7877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.5179 9999.6126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  1  0  0  0
  3  4  1  0  0  0  0
  3  5  1  6  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11  8  1  0  0  0  0
  9  7  2  0  0  0  0
 18  2  1  0  0  0  0
 12 15  2  0  0  0  0
  9 14  1  0  0  0  0
 14  1  1  1  0  0  0
 18 19  1  6  0  0  0
M  END
> <DATABASE_ID>
CDB004936

> <DATABASE_NAME>
CDB

> <SMILES>
[H][C@@]1(CNC2=NC(N)=NC(=O)[C@]2(O)N1)[C@@H](O)[C@H](C)O

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N5O4/c1-3(15)5(16)4-2-11-6-9(18,14-4)7(17)13-8(10)12-6/h3-5,14-16,18H,2H2,1H3,(H3,10,11,12,13,17)/t3-,4+,5-,9-/m0/s1

> <INCHI_KEY>
KJKIEFUPAPPGBC-XXKOCQOQSA-N

> <FORMULA>
C9H15N5O4

> <MOLECULAR_WEIGHT>
257.25

> <EXACT_MASS>
257.112403983

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
23.974819443414184

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4aS,6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-4a-hydroxy-4,4a,5,6,7,8-hexahydropteridin-4-one

> <ALOGPS_LOGP>
-2.29

> <JCHEM_LOGP>
-3.1342584666666666

> <ALOGPS_LOGS>
-1.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.535559580937274

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.80938680121844

> <JCHEM_PKA_STRONGEST_BASIC>
3.0972551243955766

> <JCHEM_POLAR_SURFACE_AREA>
152.56

> <JCHEM_REFRACTIVITY>
58.59530000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4aS,6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-4a-hydroxy-5,6,7,8-tetrahydropteridin-4-one

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB004936

> <GENERIC_NAME>
4a-Hydroxytetrahydrobiopterin

$$$$