Mrv1909 11181900082D          

 19 21  0  0  0  0            999 V2000
   -0.1845    2.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0577    1.5601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3801   -0.0257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5377    0.9099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700    0.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2753    1.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5334    0.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3694    1.8297    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1782    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1835    0.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0471    0.2280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0471   -0.5966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5397   -1.8283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2427   -1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0892   -1.2944    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2278   -0.5331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8928   -1.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1254   -2.2776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4709   -2.6529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3 10  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
 12 11  1  1  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  6  0  0  0
 15 16  1  0  0  0  0
 15 17  1  1  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00552

> <DATABASE_NAME>
drugbank

> <SMILES>
OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1N=CNC[C@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1

> <INCHI_KEY>
FPVKHBSQESCIEP-JQCXWYLXSA-N

> <FORMULA>
C11H16N4O4

> <MOLECULAR_WEIGHT>
268.2691

> <EXACT_MASS>
268.11715502

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
26.341143539176535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H,6H,7H,8H-imidazo[4,5-d][1,3]diazepin-8-ol

> <ALOGPS_LOGP>
-2.03

> <JCHEM_LOGP>
-2.0163910279999997

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.947628022011793

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.062051268906172

> <JCHEM_PKA_STRONGEST_BASIC>
8.32598891305454

> <JCHEM_POLAR_SURFACE_AREA>
112.13

> <JCHEM_REFRACTIVITY>
64.9814

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentostatin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00552

> <SECONDARY_ACCESSION_NUMBERS>
APRD00202

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Pentostatin

> <SYNONYMS>
Co-vidarabine; Pentostatin; Pentostatina; Pentostatine; Pentostatinum

> <PRODUCTS>
Nipent; Nipent Pws 10mg/vial; Pentostatin

$$$$