128878
  -OEChem-12271908573D

 33 34  0     1  0  0  0  0  0999 V2000
    2.4634   -1.8582    1.1712 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0623    0.0667   -0.8204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1337    0.7963    1.1193 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8209    0.8393   -0.4200 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5956    1.0975   -0.0565 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1310    2.7980    0.6257 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7985   -0.2084   -0.7744 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3294   -0.4237   -0.9050 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1772   -1.3797   -0.0124 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7991   -1.5694   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1482   -1.0871    0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2489   -0.6388   -0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7995    1.6035    0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6200   -0.3820    0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6942    0.0050   -0.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0075    0.3409   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3401   -0.1118   -1.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381   -0.5756   -1.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0515   -2.2255   -0.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9200   -2.4823   -0.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7426   -1.3636    0.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4942   -1.9928    1.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0301   -0.3220    1.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8053    1.0696   -0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9376    0.2775   -0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3626   -1.4053   -1.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9445   -1.2778    0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5169    0.4122    1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8507   -0.8324   -1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3819    0.8789   -1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4224    3.4134    1.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0949    3.1093    0.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9185    0.2794   -0.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 16  1  0  0  0  0
  2 33  1  0  0  0  0
  3 16  2  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  2  0  0  0  0
  6 13  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03353

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12CS[C@@H](CCCCC(O)=O)[C@@]1([H])N=C(N)N2

> <INCHI_IDENTIFIER>
InChI=1S/C10H17N3O2S/c11-10-12-6-5-16-7(9(6)13-10)3-1-2-4-8(14)15/h6-7,9H,1-5H2,(H,14,15)(H3,11,12,13)/t6-,7-,9-/m0/s1

> <INCHI_KEY>
WWVANQJRLPIHNS-ZKWXMUAHSA-N

> <FORMULA>
C10H17N3O2S

> <MOLECULAR_WEIGHT>
243.326

> <EXACT_MASS>
243.104147493

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0031157447984472546

> <JCHEM_AVERAGE_POLARIZABILITY>
25.527550368524196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(3aS,4S,6aR)-2-amino-1H,3aH,4H,6H,6aH-thieno[3,4-d]imidazol-4-yl]pentanoic acid

> <JCHEM_LOGP>
-1.145045947860176

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.061157863347519

> <JCHEM_PKA_STRONGEST_BASIC>
10.85592882402283

> <JCHEM_POLAR_SURFACE_AREA>
87.71

> <JCHEM_REFRACTIVITY>
62.2301

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(diaminomethylidene)amino]-1-oxopentan-2-yl]cyclopentanecarboxamide

> <JCHEM_VEBER_RULE>
0

$$$$