Mrv0541 06151309492D          

 21 21  0  0  0  0            999 V2000
    0.4875    3.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8346    3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2471    2.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0277    3.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3454    2.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875    2.4777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0599    2.0652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6951    2.1421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2269    2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7744    2.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8666    1.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0599    1.2402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9414    2.4777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269    1.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4888    2.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7744    3.3027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2535    0.7831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6512    1.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165    2.4777    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309    2.0652    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  7  1  1  6  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
  9 12  1  6  0  0  0
  8 13  1  1  0  0  0
 14  4  1  0  0  0  0
 14  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 10  2  0  0  0  0
 16 11  2  0  0  0  0
 17 11  1  0  0  0  0
 18 12  2  0  0  0  0
 19 12  1  0  0  0  0
 20  5  1  0  0  0  0
 21  6  1  0  0  0  0
 21 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00803

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H](CSSC[C@H](N)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H20N2O5S2/c1-7(5-20-21-6-8(13)11(16)17)10(15)14-4-2-3-9(14)12(18)19/h7-9H,2-6,13H2,1H3,(H,16,17)(H,18,19)/t7-,8+,9+/m1/s1

> <INCHI_KEY>
NEEBNBLVYKFVTK-VGMNWLOBSA-N

> <FORMULA>
C12H20N2O5S2

> <MOLECULAR_WEIGHT>
336.428

> <EXACT_MASS>
336.08136314

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0084264010999981

> <JCHEM_AVERAGE_POLARIZABILITY>
33.29809231640474

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-[(2S)-3-{[(2R)-2-amino-2-carboxyethyl]disulfanyl}-2-methylpropanoyl]pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-1.53

> <JCHEM_LOGP>
-2.3918708893776457

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.7715227045536133

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8143723249329207

> <JCHEM_PKA_STRONGEST_BASIC>
9.041296494851514

> <JCHEM_POLAR_SURFACE_AREA>
120.92999999999999

> <JCHEM_REFRACTIVITY>
81.3267

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.53e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00803

> <NAME>
captopril-cysteine disulfide

> <UNII>
1036F0RZ9O

$$$$