Mrv1909 11111904502D          

 18 19  0  0  0  0            999 V2000
   -1.4266    1.2344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4266    0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1376    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1376   -0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8532   -1.2343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4266   -1.2343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7110   -0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7155   -0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7155    0.0024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4265    0.4129    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4265    1.2344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1421    0.0024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1421   -0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8532    0.4129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7110    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7155    0.8236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  1  0  0  0
 16 10  1  0  0  0  0
 17 16  1  0  0  0  0
 17  7  2  0  0  0  0
  2 17  1  0  0  0  0
 10 18  1  6  0  0  0
M  END
> <DATABASE_ID>
DB12575

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB12575

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Ronopterin

> <SYNONYMS>
Ronopterin

$$$$