Mrv1909 04072002022D          

 18 19  0  0  0  0            999 V2000
    0.5742   -1.3826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5452   -1.1276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9906   -2.8346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6246   -2.7484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3357   -0.0726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8076    2.8148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0932   -0.0726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6212    1.1648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0932    2.4023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7606   -1.3826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5057   -2.1672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0932   -0.8976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3192   -2.1672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8042   -2.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8076    0.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6212    0.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8076    1.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0932    1.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
 10  2  1  1  0  0  0
 11  3  1  1  0  0  0
  4 14  1  0  0  0  0
  5 16  2  0  0  0  0
  6  9  1  0  0  0  0
 12  7  1  6  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
 13 14  1  6  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15660

> <DATABASE_NAME>
drugbank

> <SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(NO)=NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N3O6/c13-3-4-6(14)7(15)8(18-4)12-2-1-5(11-17)10-9(12)16/h1-2,4,6-8,13-15,17H,3H2,(H,10,11,16)/t4-,6-,7-,8-/m1/s1

> <INCHI_KEY>
XCUAIINAJCDIPM-XVFCMESISA-N

> <FORMULA>
C9H13N3O6

> <MOLECULAR_WEIGHT>
259.218

> <EXACT_MASS>
259.080435151

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9990964077914557

> <JCHEM_AVERAGE_POLARIZABILITY>
23.54666891091441

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxyamino)-1,2-dihydropyrimidin-2-one

> <ALOGPS_LOGP>
-1.99

> <JCHEM_LOGP>
-2.7358656783333335

> <ALOGPS_LOGS>
-0.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.89521642897345

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.551489249912413

> <JCHEM_PKA_STRONGEST_BASIC>
2.3882067192444145

> <JCHEM_POLAR_SURFACE_AREA>
134.85

> <JCHEM_REFRACTIVITY>
66.8022

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.44e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15660

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N4-Hydroxycytidine

> <SYNONYMS>
4-N-Hydroxycytidine; beta-D-N-4-Hydroxycytidine; Beta-D-N4-hydroxycytidine; N(4)-Hydroxycytidine; NHC; Uridine, 4-oxime; β-D-N4-hydroxycytidine

$$$$