Mrv0541 02241222262D          

 18 19  0  0  1  0            999 V2000
   -0.7145    0.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.3946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.6321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.8429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    0.3945    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    1.6320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.3945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  1  7  1  0  0  0  0
  8  4  2  0  0  0  0
  8  7  1  0  0  0  0
 12  8  1  0  0  0  0
  9  5  2  0  0  0  0
 13  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10  6  1  0  0  0  0
 14 13  1  0  0  0  0
 13 15  1  6  0  0  0
 14 16  1  1  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04425

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC2=C(N=C(CN2)[C@H](O)[C@H](O)CO)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h4,6,15-17H,1-2H2,(H4,10,11,13,14,18)/t4-,6+/m1/s1

> <INCHI_KEY>
YQIFAMYNGGOTFB-XINAWCOVSA-N

> <FORMULA>
C9H13N5O4

> <MOLECULAR_WEIGHT>
255.2306

> <EXACT_MASS>
255.096753929

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.19173801119281747

> <JCHEM_AVERAGE_POLARIZABILITY>
24.059349296912195

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-6-[(1S,2R)-1,2,3-trihydroxypropyl]-3,4,7,8-tetrahydropteridin-4-one

> <ALOGPS_LOGP>
-2.16

> <JCHEM_LOGP>
-2.994410466

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.797224771371294

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.624848215428546

> <JCHEM_PKA_STRONGEST_BASIC>
0.29682480936890865

> <JCHEM_POLAR_SURFACE_AREA>
152.55999999999997

> <JCHEM_REFRACTIVITY>
69.85699999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04425

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02386

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7,8-Dihydroneopterin

$$$$