Mrv1909 11231916062D          

 13 14  0  0  0  0            999 V2000
    1.0044    0.2933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    1.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    1.5308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4244    1.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4244    0.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.9441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2090    0.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640   -0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7189   -1.5308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6939    0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2090    1.3732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7189    1.5308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  1  0  0  0  0
  2  3  2  0  0  0  0
  2 13  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  2  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  9  8  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  3  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03074

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC2=C(C(=CN2)C#N)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C7H5N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,(H4,9,10,11,12,13)

> <INCHI_KEY>
FMKSMYDYKXQYRV-UHFFFAOYSA-N

> <FORMULA>
C7H5N5O

> <MOLECULAR_WEIGHT>
175.1475

> <EXACT_MASS>
175.049409807

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
15.884238329722962

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-2-imino-1H,2H,7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

> <ALOGPS_LOGP>
-0.44

> <JCHEM_LOGP>
-1.4261909373357866

> <ALOGPS_LOGS>
-1.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.761021288468474

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8912926646588142

> <JCHEM_PKA_STRONGEST_BASIC>
20.934190575518315

> <JCHEM_POLAR_SURFACE_AREA>
108.05

> <JCHEM_REFRACTIVITY>
56.5035

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.91e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(3-{[4-(benzyloxy)-3,5-dimethoxyphenyl]formamido}-2-hydroxy-4-phenylbutyl)-3-(1,3-dioxoisoindol-2-yl)-N-{2-[(5S)-hexahydro-2H-1,3-benzodioxol-5-yl]ethyl}propanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03074

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02651

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7-cyano-7-deazaguanine

> <SYNONYMS>
7-CN-7-deazaG; 7-Cyano-7-carbaguanine

$$$$