BNI
  Mrv0541 02231217012D          

 28 30  0  0  0  0            999 V2000
    1.4557   -0.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7413   -0.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0268   -0.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6877   -0.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021   -0.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1166   -0.0971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4223    0.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2029    0.7234    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0098    0.8949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3424    2.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4557   -1.3346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1709    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0961    1.7154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7904    1.4378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8703   -0.4327    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1702   -0.0971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8847   -0.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5991   -0.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3136   -0.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3136   -1.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5991   -1.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8847   -1.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0281   -1.7471    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.7426   -1.3346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0281   -2.5721    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.6269    0.2209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6317    0.6020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5810    1.0163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  2  0  0  0  0
  1 16  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
  6  5  1  6  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 26  1  1  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 27  1  1  0  0  0
  9 13  1  0  0  0  0
  9 28  1  1  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  CHG  2  23   1  25  -1
M  END
> <DATABASE_ID>
DB03549

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CCCCC(=O)NC2=CC=C(C=C2)[N+]([O-])=O)SC[C@]2([H])NC(=O)N[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C16H20N4O4S/c21-14(17-10-5-7-11(8-6-10)20(23)24)4-2-1-3-13-15-12(9-25-13)18-16(22)19-15/h5-8,12-13,15H,1-4,9H2,(H,17,21)(H2,18,19,22)/t12-,13-,15-/m0/s1

> <INCHI_KEY>
PORZMUYPQKOFQY-YDHLFZDLSA-N

> <FORMULA>
C16H20N4O4S

> <MOLECULAR_WEIGHT>
364.419

> <EXACT_MASS>
364.120525838

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0038983608114757e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
37.14192370378254

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-(4-nitrophenyl)pentanamide

> <ALOGPS_LOGP>
1.70

> <JCHEM_LOGP>
1.6937097350000003

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.392900457153159

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.865423681966606

> <JCHEM_PKA_STRONGEST_BASIC>
-1.85528672521774

> <JCHEM_POLAR_SURFACE_AREA>
113.37

> <JCHEM_REFRACTIVITY>
94.64869999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03549

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00731

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Biotinyl P-Nitroaniline

$$$$