Mrv0541 02241213012D          
 
 19 21  0  0  1  0            999 V2000
   16.2146  -10.8079    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0396  -10.8079    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2944  -10.0232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6270   -9.5385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9597  -10.0232    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7297  -11.4752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5244  -11.4752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1822   -9.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0720   -9.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5669  -10.3246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6974  -10.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4066   -9.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2203   -9.0806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3961   -9.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7120  -11.1379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4334  -11.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1426  -11.1115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1281  -10.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8417   -9.8578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  6  0  0  0
  2  7  1  6  0  0  0
  5  8  1  1  0  0  0
  3  9  1  1  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
DB06185

> <DATABASE_NAME>
drugbank

> <SMILES>
OC[C@H]1N[C@H]([C@H](O)[C@@H]1O)C1=CNC2=C1N=CNC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N4O4/c16-2-5-9(17)10(18)7(15-5)4-1-12-8-6(4)13-3-14-11(8)19/h1,3,5,7,9-10,12,15-18H,2H2,(H,13,14,19)/t5-,7+,9-,10+/m1/s1

> <INCHI_KEY>
IWKXDMQDITUYRK-KUBHLMPHSA-N

> <FORMULA>
C11H14N4O4

> <MOLECULAR_WEIGHT>
266.2533

> <EXACT_MASS>
266.101504956

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8956852526664453

> <JCHEM_AVERAGE_POLARIZABILITY>
25.812536863811832

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3H,4H,5H-pyrrolo[3,2-d]pyrimidin-4-one

> <ALOGPS_LOGP>
-1.75

> <JCHEM_LOGP>
-2.7197868400000003

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.123024432001351

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.028151594354833

> <JCHEM_PKA_STRONGEST_BASIC>
7.937984800943429

> <JCHEM_POLAR_SURFACE_AREA>
129.97

> <JCHEM_REFRACTIVITY>
66.37239999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06185

> <SECONDARY_ACCESSION_NUMBERS>
DB03743

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Forodesine

> <SYNONYMS>
(1S)-1,4-dideoxy-4-imino-(9-deazahypoxanthin-9-yl)-D-ribitol; 1,4-Dideoxy-4-aza-1-(S)-(9-deazahypoxanthin-9-yl)-D-ribitol; Forodesine; Immucillin H; Immucillin-H

> <INTERNATIONAL_BRANDS>
Fodosine; Mundesine

> <SALTS>
Forodesine hydrochloride

$$$$