Mrv1718012161818252D          

 25 26  0  0  0  0            999 V2000
   -3.4249    1.5291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8375    0.8166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6167    1.3583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5375    0.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2875    0.2041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4582   -0.7041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4582    0.1209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0375    0.1209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2500    0.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7458    0.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0375   -0.7041    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7458   -1.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3249    0.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4625    1.1416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3249   -1.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8249    0.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8375   -0.2416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3917    0.1209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3917   -0.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1041    0.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333   -1.5291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500    0.9459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4000    0.9459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333    0.9459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9184   -0.9532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  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
  9  7  1  0  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  0  0  0  0
 19 18  1  0  0  0  0
 20 16  1  0  0  0  0
 11 21  1  1  0  0  0
  7 22  1  6  0  0  0
 18 23  1  1  0  0  0
  8 24  1  1  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>
DBSALT002827

> <DATABASE_NAME>
drugbank

> <SMILES>
O.[H][C@]1(CCC2=NNN=N2)CC[C@@]2([H])CN[C@@]([H])(C[C@@]2([H])C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H21N5O2.H2O/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);1H2/t8-,9+,10-,11+;/m1./s1

> <INCHI_KEY>
LNDYQNTTYXLTNH-RTBBDAMFSA-N

> <FORMULA>
C13H23N5O3

> <MOLECULAR_WEIGHT>
297.359

> <EXACT_MASS>
297.180089621

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
29.21188968457962

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
-1.1628832660286454

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.180603625872942

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6147734515934244

> <JCHEM_PKA_STRONGEST_BASIC>
8.25056292768769

> <JCHEM_POLAR_SURFACE_AREA>
103.79

> <JCHEM_REFRACTIVITY>
74.4911

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tezampanel hydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002827

> <NAME>
Tezampanel hydrate

> <DRUG_DRUGBANK_ID>
DB06354

> <DRUG_NAME>
Tezampanel

> <CAS_NUMBER>
317819-68-4

> <UNII>
6XN50U405Y

$$$$