Mrv0541 08221314192D          

 22 22  0  0  1  0            999 V2000
   -0.4525   -2.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0325   -1.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0464    0.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2618    0.6454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2729   -2.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5943    1.1304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1818   -0.1392    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1236   -0.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0731    0.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6315    1.2527    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8818    0.4824    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7579   -2.8089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6085   -1.3878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3031   -0.8066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2179    1.7074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5943    1.9554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4591    0.0333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0068   -0.1392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4572    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1043    1.4553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1570    1.7337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6330   -0.0101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  1  1  0  0  0
  5  1  1  0  0  0  0
  6  4  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12  5  2  0  0  0  0
 13  5  1  0  0  0  0
 13  8  2  0  0  0  0
 14  2  1  0  0  0  0
  7 14  1  1  0  0  0
 14  8  1  0  0  0  0
 15  3  1  0  0  0  0
  6 16  1  6  0  0  0
 17  8  1  0  0  0  0
 18  4  1  0  0  0  0
 18  7  1  0  0  0  0
  4 20  1  6  0  0  0
  6 21  1  1  0  0  0
  7 22  1  6  0  0  0
M  END
> <DATABASE_ID>
DBSALT000092

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.[H][C@]1(CO)O[C@@]([H])(N2C=CC(=N)N=C2O)C(F)(F)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C9H11F2N3O4.ClH/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17;/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17);1H/t4-,6-,7-;/m1./s1

> <INCHI_KEY>
OKKDEIYWILRZIA-OSZBKLCCSA-N

> <FORMULA>
C9H12ClF2N3O4

> <MOLECULAR_WEIGHT>
299.659

> <EXACT_MASS>
299.048440004

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.023249692660376485

> <JCHEM_AVERAGE_POLARIZABILITY>
21.772964449296204

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-imino-1,4-dihydropyrimidin-2-ol hydrochloride

> <ALOGPS_LOGP>
0.28

> <JCHEM_LOGP>
-0.4884021676666668

> <ALOGPS_LOGS>
-2.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.518095822777346

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.3801311382421355

> <JCHEM_PKA_STRONGEST_BASIC>
2.3422180489374025

> <JCHEM_POLAR_SURFACE_AREA>
109.37000000000002

> <JCHEM_REFRACTIVITY>
64.6628

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000092

> <NAME>
Gemcitabine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00441

> <DRUG_NAME>
Gemcitabine

> <CAS_NUMBER>
122111-03-9

> <UNII>
U347PV74IL

$$$$