Mrv1909 01032022242D          

 18 19  0  0  0  0            999 V2000
   -1.4566   -1.3796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8856   -0.5546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4146   -1.4081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0277   -0.5546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0277    1.0953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242    1.1239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1717   -0.1593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8846    1.1152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7422   -0.1421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4566   -0.5546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7422    0.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1711   -0.1421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6867   -0.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6867    0.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1711    0.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242   -0.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1717    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0277    0.2703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  6  0  0  0
 12  2  1  6  0  0  0
  3 16  2  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  2  0  0  0  0
  8 17  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 15  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
  9 18  1  6  0  0  0
M  END
> <DATABASE_ID>
DB03918

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CNC2=C(N1)C(=O)N=C(N)N2)[C@H](O)[C@@H](C)O

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4-,6-/m1/s1

> <INCHI_KEY>
FNKQXYHWGSIFBK-ZMIZWQJLSA-N

> <FORMULA>
C9H15N5O3

> <MOLECULAR_WEIGHT>
241.2471

> <EXACT_MASS>
241.117489371

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0248067313851491

> <JCHEM_AVERAGE_POLARIZABILITY>
23.52083309191429

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-2.6621297606666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.010511203269347

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.51676238081279

> <JCHEM_PKA_STRONGEST_BASIC>
5.405484488413579

> <JCHEM_POLAR_SURFACE_AREA>
132.0

> <JCHEM_REFRACTIVITY>
68.4334

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({4-[(2E)-N-({2-amino-4-oxo-1H-pyrido[3,2-d]pyrimidin-6-yl}methyl)-3-{5-carbamoyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]imidazol-4-yl}prop-2-enamido]phenyl}formamido)pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03918

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00702

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6S-5,6,7,8-Tetrahydrobiopterin

$$$$