Mrv1652305271900042D          

 17 18  0  0  0  0            999 V2000
 9997.370910000.0266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.2228 9999.1997    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.9364 9998.7851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.6519 9999.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.9364 9997.9610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.222810000.0246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.9441 9997.5435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.7953 9999.1952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.7953 9997.5453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.5097 9997.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.5097 9998.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.0845 9998.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.3702 9999.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.6557 9998.7827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.6557 9997.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.3701 9997.5454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.0845 9997.9578    0.0000 C   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
 10 11  2  0  0  0  0
 11  8  1  0  0  0  0
  9 10  1  0  0  0  0
 11  2  1  0  0  0  0
 12 13  1  0  0  0  0
 17 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  1 13  2  0  0  0  0
 15  7  1  0  0  0  0
  8 12  2  0  0  0  0
 17  9  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022060

> <DATABASE_NAME>
foodb

> <SMILES>
C[C@H](O)[C@H](O)C1=CNC2=NC(N)=NC(=O)C2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)/t3-,6-/m0/s1

> <INCHI_KEY>
LHQIJBMDNUYRAM-DZSWIPIPSA-N

> <FORMULA>
C9H11N5O3

> <MOLECULAR_WEIGHT>
237.2153

> <EXACT_MASS>
237.086189243

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
22.465204903692857

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-4,8-dihydropteridin-4-one

> <ALOGPS_LOGP>
-1.41

> <JCHEM_LOGP>
-2.202784988

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.202343462619009

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.182676489158556

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4063089544608536

> <JCHEM_POLAR_SURFACE_AREA>
132.66

> <JCHEM_REFRACTIVITY>
57.81110000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-8H-pteridin-4-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022060

> <GENERIC_NAME>
Biopterin

$$$$