Mrv0541 02231216532D          

 16 17  0  0  1  0            999 V2000
    4.8494    1.3537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5638    0.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5638    0.1162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2783    1.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9928    0.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7072    1.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4217    0.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1362    1.3537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2224    2.1742    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0294    2.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4419    1.6313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1956    1.2957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1093    0.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7224   -0.0768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3024    0.3037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8899    1.0182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 15  1  1  0  0  0
  8 16  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03353

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CCCC[C@@H]1SC[C@H]2NC(=N)N[C@@H]12

> <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-/m1/s1

> <INCHI_KEY>
InChIKey=WWVANQJRLPIHNS-BKPPORCPSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
25.49776074542236

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
243.104147493

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H17N3O2S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.43

> <JCHEM_LOGP>
-1.0909053595886644

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MASS>
243.326

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.434022666806734

> <JCHEM_PKA_STRONGEST_BASIC>
11.406027082047483

> <JCHEM_POLAR_SURFACE_AREA>
85.21000000000001

> <JCHEM_REFRACTIVITY>
72.52289999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-iminobiotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03353

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Iminobiotin

$$$$