Mrv1909 12271913572D          

 18 19  0  0  0  0            999 V2000
    2.7956   -0.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7094    0.7142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9024    0.8857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4899    0.1712    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0419   -0.4417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3504    1.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6830    0.3428    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5967    1.1633    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7253   -0.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1123   -0.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3277   -0.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    0.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0699   -0.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5118   -1.6002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5100   -0.5484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5100   -0.5187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0774   -0.5431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3149    1.6002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  2  0  0  0  0
  7  8  1  0  0  0  0
  6  8  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
  7 13  1  6  0  0  0
  1 16  1  0  0  0  0
  4 17  1  1  0  0  0
  3 18  1  1  0  0  0
M  END
> <DATABASE_ID>
DB03353

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB03353

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01870

> <DRUG_GROUPS>
experimental; investigational

> <GENERIC_NAME>
2-Iminobiotin

> <SYNONYMS>
Guanidinobiotin; Hexahydro-2-imino-1h-thieno(3,4-d)imidazole-4-pentanoic acid

$$$$