5287516
  -OEChem-11101923503D

 33 34  0     1  0  0  0  0  0999 V2000
   -3.1907    1.4972    0.4529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5922   -0.9682    1.8308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4722   -0.5173   -0.9902 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3545    2.0501   -0.2088 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4578    1.1730    0.4404 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9638   -1.1605    0.1431 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3509   -2.6222   -0.7833 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5459    0.3044    1.0616 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4645    0.5458   -0.9125 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2393    0.4360    0.4009 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7946    1.9144   -1.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9407   -0.9197    0.5631 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7932   -0.3009   -0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235    0.9685   -0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9761   -1.1719   -0.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7215   -1.3225   -0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2592    0.0938    0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1558    0.4416   -1.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5753    0.5848    1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4479    2.0189   -2.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4930    2.7385   -0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7737   -1.4571   -1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2132   -1.7383    0.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6839    2.9685    0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7579   -0.4058   -0.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4907   -2.1202   -0.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5313   -1.2397   -1.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6953    1.5015   -0.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9135   -0.8376    2.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7240   -2.7026   -1.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0500   -3.3467   -0.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8132    1.2318    1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1840   -0.4750    1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 28  1  0  0  0  0
  2 12  1  0  0  0  0
  2 29  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  3 22  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  4 24  1  0  0  0  0
  5 14  2  0  0  0  0
  5 17  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  2  0  0  0  0
  7 16  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 17  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12575

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NDSDGUULXHNXGA-RPDRRWSUSA-N/SDF?record_type=3d

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N6O2/c1-3(16)6(17)4-2-12-8-5(13-4)7(10)14-9(11)15-8/h3-4,6,13,16-17H,2H2,1H3,(H5,10,11,12,14,15)/t3-,4+,6-/m0/s1

> <INCHI_KEY>
NDSDGUULXHNXGA-RPDRRWSUSA-N

> <FORMULA>
C9H16N6O2

> <MOLECULAR_WEIGHT>
240.2623

> <EXACT_MASS>
240.133473786

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
24.24791357907397

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S)-1-[(6R)-2,4-diamino-5,6,7,8-tetrahydropteridin-6-yl]propane-1,2-diol

> <ALOGPS_LOGP>
-0.65

> <JCHEM_LOGP>
-1.8104789179999998

> <ALOGPS_LOGS>
-1.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.369300019146296

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.525081463038848

> <JCHEM_PKA_STRONGEST_BASIC>
6.972254137422359

> <JCHEM_POLAR_SURFACE_AREA>
142.34

> <JCHEM_REFRACTIVITY>
67.4585

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.88e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ronopterin

> <JCHEM_VEBER_RULE>
0

$$$$