Mrv0541 02231219092D          

 18 19  0  0  1  0            999 V2000
   -1.0871    0.2386    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9165    0.2348    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8295   -0.5492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8371    1.0264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1703    1.0189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1627   -0.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4961   -1.0302    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0037   -0.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5113    1.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7121   -0.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5188    2.3293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242   -0.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1400   -0.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8482   -0.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8406    0.2840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5640   -0.9469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2613    0.2424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7384    0.2348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  1 17  1  6  0  0  0
  2 18  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0001458

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@]12CS[C@H](CCCCC(N)=O)[C@]1([H])NC(=O)N2

> <INCHI_IDENTIFIER>
InChI=1S/C10H17N3O2S/c11-8(14)4-2-1-3-7-9-6(5-16-7)12-10(15)13-9/h6-7,9H,1-5H2,(H2,11,14)(H2,12,13,15)/t6-,7-,9-/m1/s1

> <INCHI_KEY>
XFLVBMBRLSCJAI-ZXFLCMHBSA-N

> <FORMULA>
C10H17N3O2S

> <MOLECULAR_WEIGHT>
243.326

> <EXACT_MASS>
243.104147493

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.40415348136665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.20

> <JCHEM_LOGP>
-0.48751896566666636

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.17619222816403

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.600546792148098

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5571222231873275

> <JCHEM_POLAR_SURFACE_AREA>
84.22

> <JCHEM_REFRACTIVITY>
61.87310000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(3aR,4R,6aS)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanamide

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0001458

> <GENERIC_NAME>
Biotin amide

> <SYNONYMS>
biotin amide

$$$$