446357
  -OEChem-11231911063D

 18 19  0     0  0  0  0  0  0999 V2000
   -0.3174    2.3513   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2754   -2.2278   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8429   -1.0768   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7477    1.3172    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7967    0.1543    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7822    0.9893    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5045   -1.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2753    0.0084    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6182   -0.4354    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5905   -1.8197   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3493    1.3229   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    0.1862    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8073    0.3474    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0452   -3.1868   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220   -1.9105   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3846   -2.5542   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3058   -0.7228    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3414    1.0099    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  2  0  0  0  0
  5 12  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 13  3  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03074

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FMKSMYDYKXQYRV-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$