TRL
  Mrv0541 02241214132D          

 33 33  0  0  0  0            999 V2000
   -2.7903    0.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0057    0.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8342   -0.4761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4473   -1.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2319   -0.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0496   -0.7311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3821   -0.2461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2853   -0.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0304   -1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7946   -1.5157    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2795   -2.1831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9440   -2.9368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6084   -3.6905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1903   -2.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6977   -3.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3821    0.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0966    0.9914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3324    0.9914    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3324    1.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3821    2.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0468    2.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0468    0.5789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613    0.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613    1.8164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4758    0.5789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1902    0.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9047    1.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6027    0.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7777    1.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3895   -0.2957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1409   -0.1543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3714   -1.4243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427    1.0928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  6  3  1  1  0  0  0
  3 30  1  1  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 31  1  6  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 32  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  1  0  0  0
 18 33  1  1  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08644

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CC)(C=O)[C@@]1([H])N(CC[C@]1([H])NS(C)(=O)=O)C(=O)[C@@]([H])(NC(=O)OC(C)(C)C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H35N3O6S/c1-8-13(11-23)16-14(21-29(7,26)27)9-10-22(16)17(24)15(12(2)3)20-18(25)28-19(4,5)6/h11-16,21H,8-10H2,1-7H3,(H,20,25)/t13-,14+,15+,16-/m1/s1

> <INCHI_KEY>
NOWIRVOXJOWTSQ-FXUDXRNXSA-N

> <FORMULA>
C19H35N3O6S

> <MOLECULAR_WEIGHT>
433.563

> <EXACT_MASS>
433.224656557

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00043605140822314346

> <JCHEM_AVERAGE_POLARIZABILITY>
46.0139533711519

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tert-butyl N-[(2S)-1-[(2R,3S)-3-methanesulfonamido-2-[(2S)-1-oxobutan-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
0.5100960886666686

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.318945972015829

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.360751640334792

> <JCHEM_PKA_STRONGEST_BASIC>
-3.141625020866028

> <JCHEM_POLAR_SURFACE_AREA>
121.88000000000001

> <JCHEM_REFRACTIVITY>
108.24700000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08644

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
{1-[2-(1-FORMYL-PROPYL)-3-METHANESULFONYLAMINO-PYRROLIDINE-1-CARBONYL]-2-METHYL-PROPYL}-CARBAMIC ACID TERT-BUTYL ESTER

$$$$