Mrv1652306231722482D          

 17 18  0  0  1  0            999 V2000
    2.0367    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    2.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    0.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4186   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -1.3312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3387   -1.3312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0837   -0.5465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538   -1.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893   -2.7523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486   -1.9986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.2384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    2.4134    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  1  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  1  0  0  0
 13 14  1  0  0  0  0
 10 15  1  6  0  0  0
  3 16  1  0  0  0  0
  2 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13776

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC(=O)N(C=C1I)[C@H]1C[C@H](O)[C@@H](CO)O1

> <INCHI_IDENTIFIER>
InChI=1S/C9H12IN3O4/c10-4-2-13(9(16)12-8(4)11)7-1-5(15)6(3-14)17-7/h2,5-7,14-15H,1,3H2,(H2,11,12,16)/t5-,6+,7+/m0/s1

> <INCHI_KEY>
WEVJJMPVVFNAHZ-RRKCRQDMSA-N

> <FORMULA>
C9H12IN3O4

> <MOLECULAR_WEIGHT>
353.116

> <EXACT_MASS>
352.98725

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
26.756695940942

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-1,2-dihydropyrimidin-2-one

> <ALOGPS_LOGP>
-1.07

> <JCHEM_LOGP>
-0.911193769333333

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.787516764943842

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.894896152878509

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9631684093920465

> <JCHEM_POLAR_SURFACE_AREA>
108.38000000000001

> <JCHEM_REFRACTIVITY>
66.3831

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-iodo-2'-deoxycytidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13776

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ibacitabine

> <SYNONYMS>
Ibacitabine

$$$$