21640
  -OEChem-01012010123D

 19 20  0     0  0  0  0  0  0999 V2000
    0.8723   -0.2263    0.0450 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5006   -1.3886    0.2933 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9988    0.2247   -0.0575 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4281    2.0203   -0.4394 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7961   -1.1064    0.2288 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5075   -0.1365    0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1324    1.0561    0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2745   -1.2382   -0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8002    0.7498   -0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5242    1.1470    0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6663   -1.1473   -0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2912    0.0454    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6037    1.9108    0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8162   -2.1781   -0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0126    2.0672    0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2639   -2.0047   -0.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3751    0.1144   -0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1322    2.7472   -0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5182    2.2888   -0.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  5  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  2  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12506

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NN=NN1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H7N5/c8-7-9-10-11-12(7)6-4-2-1-3-5-6/h1-5H,(H2,8,9,11)

> <INCHI_KEY>
ULIDRMKBVYYVIQ-UHFFFAOYSA-N

> <FORMULA>
C7H7N5

> <MOLECULAR_WEIGHT>
161.168

> <EXACT_MASS>
161.070145245

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.6030011003912606e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
15.418108920125087

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-phenyl-1H-1,2,3,4-tetrazol-5-amine

> <ALOGPS_LOGP>
0.37

> <JCHEM_LOGP>
0.8659942049999999

> <ALOGPS_LOGS>
-1.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.045835466897323

> <JCHEM_PKA_STRONGEST_BASIC>
-0.772488667945717

> <JCHEM_POLAR_SURFACE_AREA>
69.62

> <JCHEM_REFRACTIVITY>
47.1666

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mizolastine

> <JCHEM_VEBER_RULE>
0

$$$$