Mrv0541 08311313562D          

 22 23  0  0  0  0            999 V2000
    5.1205   -1.3156    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8208   -0.3932    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0011   -1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660   -2.5127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9506   -2.4265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2395    0.2492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6685    0.2492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9541    1.4867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6685    2.7242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0810   -1.8453    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3361   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2559   -1.8453    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6685   -0.5758    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7711   -2.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3831    0.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9541    0.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3831    1.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6685    1.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1255   -2.4265    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1255   -1.6014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3005   -2.4265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1255   -3.2515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
 10  4  1  6  0  0  0
  5 14  1  0  0  0  0
  6 16  2  0  0  0  0
 13  7  1  1  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  2  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  1  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01145

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)C1(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C9H12F2N3O7P/c10-9(11)6(15)4(3-20-22(17,18)19)21-7(9)14-2-1-5(12)13-8(14)16/h1-2,4,6-7,15H,3H2,(H2,12,13,16)(H2,17,18,19)/t4-,6-,7-/m1/s1

> <INCHI_KEY>
KNTREFQOVSMROS-QPPQHZFASA-N

> <FORMULA>
C9H12F2N3O7P

> <MOLECULAR_WEIGHT>
343.178

> <EXACT_MASS>
343.038092675

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9192213187946077

> <JCHEM_AVERAGE_POLARIZABILITY>
26.033271619635887

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-0.12

> <JCHEM_LOGP>
-1.5934185129952823

> <ALOGPS_LOGS>
-1.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.243389597456196

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1503051418274746

> <JCHEM_PKA_STRONGEST_BASIC>
3.758412266512415

> <JCHEM_POLAR_SURFACE_AREA>
154.90999999999997

> <JCHEM_REFRACTIVITY>
64.12320000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01145

> <NAME>
Gemcitabine Monophosphate

$$$$