Mrv1909 08102019582D          

 19 20  0  0  0  0            999 V2000
    0.7274   -1.4085    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6295   -1.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0784    2.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3194   -0.7410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3194   -2.0760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5348   -0.9960    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5348   -1.8210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2459   -0.7445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2459   -2.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5022    0.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3095    0.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8044   -1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5658    0.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3731    1.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6295    1.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5339   -0.3359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5339   -2.4810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4775   -0.2545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4775   -2.5625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 12  2  0  0  0  0
  3 15  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  1  0  0  0
  7  9  1  0  0  0  0
  7 17  1  1  0  0  0
  8 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07497

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N1C(=O)N([H])[C@]2([H])[C@H](CCCCC=O)SC[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O2S/c13-5-3-1-2-4-8-9-7(6-15-8)11-10(14)12-9/h5,7-9H,1-4,6H2,(H2,11,12,14)/t7-,8-,9-/m0/s1

> <INCHI_KEY>
ARDNWGMSCXSPBF-CIUDSAMLSA-N

> <FORMULA>
C10H16N2O2S

> <MOLECULAR_WEIGHT>
228.311

> <EXACT_MASS>
228.093248456

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.5358525220661867e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
23.937255662592797

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <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]pentanal

> <ALOGPS_LOGP>
0.36

> <JCHEM_LOGP>
0.1608073956666667

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.922600916884804

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.593558217984464

> <JCHEM_PKA_STRONGEST_BASIC>
-1.863635867642953

> <JCHEM_POLAR_SURFACE_AREA>
58.2

> <JCHEM_REFRACTIVITY>
59.125499999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07497

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-6-yl)pentanal

> <SYNONYMS>
Biotin aldehyde

$$$$