Mrv1909 01142022542D          

 15 16  0  0  0  0            999 V2000
    0.5617   -0.7312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2261   -1.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7110   -2.1523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0767   -0.0638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3821   -0.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3317    0.7207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8671   -1.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5315   -2.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0031    0.7207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3357    1.2056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5943   -1.5711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7482   -0.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0164   -2.7336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0501    2.4431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3357    2.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9 12  1  0  0  0  0
 10  6  1  0  0  0  0
 11  2  2  0  0  0  0
 12  4  1  0  0  0  0
 13  8  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  6  0  0  0
  8  3  2  0  0  0  0
 10  9  1  0  0  0  0
  4  1  1  6  0  0  0
M  END
> <DATABASE_ID>
DB04961

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC(=O)N(C=C1)[C@@H]1CO[C@H](CO)O1

> <INCHI_IDENTIFIER>
InChI=1S/C8H11N3O4/c9-5-1-2-11(8(13)10-5)6-4-14-7(3-12)15-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7-/m0/s1

> <INCHI_KEY>
RXRGZNYSEHTMHC-BQBZGAKWSA-N

> <FORMULA>
C8H11N3O4

> <MOLECULAR_WEIGHT>
213.1906

> <EXACT_MASS>
213.074955855

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0016619472920763908

> <JCHEM_AVERAGE_POLARIZABILITY>
19.53957863002561

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-1,2-dihydropyrimidin-2-one

> <ALOGPS_LOGP>
-1.66

> <JCHEM_LOGP>
-1.3177119083333335

> <ALOGPS_LOGS>
-1.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.217045940191376

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.85324990407384

> <JCHEM_PKA_STRONGEST_BASIC>
4.2213763060286675

> <JCHEM_POLAR_SURFACE_AREA>
97.38000000000001

> <JCHEM_REFRACTIVITY>
48.7307

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
olcegepant

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04961

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Troxacitabine

> <SYNONYMS>
(-)-ODDC; Troxacitabina; Troxacitabine; Troxacitabinum

$$$$