FTA
  Mrv0541 02231217402D          

 23 25  0  0  0  0            999 V2000
    2.2756    0.5346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2756    1.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5612    1.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5612    2.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2756    3.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9901    2.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9901    1.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5612    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5612   -0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8467   -1.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8467    0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1322    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1322   -0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5822   -1.1154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2967   -0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0112   -1.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7257   -0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4401   -0.2904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0112   -1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3437   -2.4253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5987   -3.2099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4237   -3.2099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6786   -2.4253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  3  0  0  0  0
 19 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04430

> <DATABASE_NAME>
drugbank

> <SMILES>
N#C\C(=C\NC1=CC=C(NC2=CC=CC=C2)C=C1)C1=NNN=N1

> <INCHI_IDENTIFIER>
InChI=1S/C16H13N7/c17-10-12(16-20-22-23-21-16)11-18-13-6-8-15(9-7-13)19-14-4-2-1-3-5-14/h1-9,11,18-19H,(H,20,21,22,23)/b12-11-

> <INCHI_KEY>
FLPLCJJGNZGOAW-QXMHVHEDSA-N

> <FORMULA>
C16H13N7

> <MOLECULAR_WEIGHT>
303.3213

> <EXACT_MASS>
303.123243451

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9842354757669541

> <JCHEM_AVERAGE_POLARIZABILITY>
32.019150713319775

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-3-{[4-(phenylamino)phenyl]amino}-2-(2H-1,2,3,4-tetrazol-5-yl)prop-2-enenitrile

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
3.198597059

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.310932724712112

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.204188023214402

> <JCHEM_PKA_STRONGEST_BASIC>
2.1503885497996884

> <JCHEM_POLAR_SURFACE_AREA>
102.31

> <JCHEM_REFRACTIVITY>
90.78920000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04430

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01502

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(4-Phenylamino-Phenylamino)-2-(1h-Tetrazol-5-Yl)-Acrylonitrile

$$$$