BH7
  Mrv0541 02231216432D          

 27 28  0  0  0  0            999 V2000
   -5.0023   -0.2003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2486   -0.5358    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6966    0.0773    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1091    0.7917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9161    0.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8361   -1.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0291   -1.0788    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9429   -0.2583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5291    1.1722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2284    0.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5140   -0.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7995    0.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0850   -0.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6294    0.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6294    0.9792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3439   -0.2583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0584    0.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7729   -0.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4873    0.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2018   -0.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    0.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6307   -0.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3452    0.1542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6307   -1.0833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6393   -0.9698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3059    0.5112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9735    0.3248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 25  1  1  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 26  1  1  0  0  0
  4  5  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  6  0  0  0
  8 27  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03139

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H27N3O4S/c20-13(17-9-5-1-2-8-14(21)22)7-4-3-6-12-15-11(10-24-12)18-16(23)19-15/h11-12,15H,1-10H2,(H,17,20)(H,21,22)(H2,18,19,23)/t11-,12-,15-/m0/s1

> <INCHI_KEY>
CMUGHZFPFWNUQT-HUBLWGQQSA-N

> <FORMULA>
C16H27N3O4S

> <MOLECULAR_WEIGHT>
357.468

> <EXACT_MASS>
357.172227057

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9970451754145656

> <JCHEM_AVERAGE_POLARIZABILITY>
38.60182598882381

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamido}hexanoic acid

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
0.6289516796666664

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.492555702988216

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.471864089130948

> <JCHEM_PKA_STRONGEST_BASIC>
-1.015823692555465

> <JCHEM_POLAR_SURFACE_AREA>
107.53

> <JCHEM_REFRACTIVITY>
91.51079999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03139

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00692

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-[5-(2-Oxo-Hexahydro-Thieno[3,4-D]Imidazol-4-Yl)-Pentanoylamino]-Hexanoic Acid

$$$$