Mrv1718012161818232D          

 24 26  0  0  0  0            999 V2000
    3.8679    0.8127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4555    1.5272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3158    0.1996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5622    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6485    1.3556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4390   -0.7022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4390    0.1227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0101    0.1227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1535    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7246    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0101   -0.7022    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7246   -1.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2956    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8680    0.1227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2956   -1.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8477    0.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1535    1.3602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4189    0.1227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4189   -0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0101   -1.5272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4390    0.9477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4189    0.9477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0101    0.9477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  7  9  1  6  0  0  0
 10  8  1  0  0  0  0
 11 15  1  0  0  0  0
 12 11  1  0  0  0  0
 13 18  1  0  0  0  0
 14  9  2  0  0  0  0
 15 19  1  0  0  0  0
 16  4  1  0  0  0  0
 17  9  1  0  0  0  0
 18 20  1  1  0  0  0
 19 18  1  0  0  0  0
 20 16  1  0  0  0  0
 11 21  1  6  0  0  0
  7 22  1  1  0  0  0
 18 23  1  6  0  0  0
  8 24  1  6  0  0  0
  5  4  2  0  0  0  0
 11  8  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06354

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CCC2=NN=NN2)CC[C@@]2([H])CN[C@@]([H])(C[C@@]2([H])C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H21N5O2/c19-13(20)11-6-10-5-8(1-3-9(10)7-14-11)2-4-12-15-17-18-16-12/h8-11,14H,1-7H2,(H,19,20)(H,15,16,17,18)/t8-,9+,10-,11+/m1/s1

> <INCHI_KEY>
ZXFRFPSZAKNPQQ-YTWAJWBKSA-N

> <FORMULA>
C13H21N5O2

> <MOLECULAR_WEIGHT>
279.344

> <EXACT_MASS>
279.169524936

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
29.04679861501357

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4aR,6R,8aR)-6-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-decahydroisoquinoline-3-carboxylic acid

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
-1.636142939000107

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.074637323305288

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.716785918392704

> <JCHEM_PKA_STRONGEST_BASIC>
10.54867474980618

> <JCHEM_POLAR_SURFACE_AREA>
103.79

> <JCHEM_REFRACTIVITY>
74.6169

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tezampanel

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06354

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Tezampanel

> <SYNONYMS>
Tezampanel; Tezampanel (anhydrous); Tezampanel, anhydrous

> <SALTS>
Tezampanel hydrate

$$$$