121
  Mrv0541 02231214272D          

 18 19  0  0  1  0            999 V2000
    5.0072   -1.4297    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -1.4297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7167    2.0975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3583    2.5414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9603   -0.7622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9603   -2.0972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7448   -1.0172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7448   -1.8423    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5257   -0.7658    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5257   -2.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7819    0.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5893    0.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752   -1.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8456    0.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6530    1.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9093    1.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7458   -0.3571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7458   -2.5023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  1  0  0  0  0
  4 16  2  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  1  0  0  0
  8 10  1  0  0  0  0
  8 18  1  1  0  0  0
  9 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000008

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1

> <INCHI_KEY>
YBJHBAHKTGYVGT-ZKWXMUAHSA-N

> <FORMULA>
C10H16N2O3S

> <MOLECULAR_WEIGHT>
244.311

> <EXACT_MASS>
244.088163078

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
24.919241783202757

> <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]imidazolidin-4-yl]pentanoic acid

> <ALOGPS_LOGP>
0.17

> <JCHEM_LOGP>
0.31942364800000006

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.546990539562877

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.4043165776835425

> <JCHEM_PKA_STRONGEST_BASIC>
-1.863639696129737

> <JCHEM_POLAR_SURFACE_AREA>
78.42999999999999

> <JCHEM_REFRACTIVITY>
60.0509

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$
