IZD
  Mrv0541 02241213472D          

 37 39  0  0  0  0            999 V2000
   -6.1293    3.8993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8830    3.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4350    4.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0225    4.8913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2155    4.7198    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4104    4.8997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9524    5.5017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2555    4.0906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4148    3.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7003    3.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9859    3.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9859    2.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7003    2.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4148    2.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2714    2.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5569    2.6618    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5569    3.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2714    3.8993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8424    3.8993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8424    2.2493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1280    2.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4135    2.2493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1280    3.4868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3010    2.6618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4135    1.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1280    1.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1280    0.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8424   -0.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5569    0.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5569    1.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8424    1.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3010    3.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0154    3.8993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4135    3.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1598    3.3161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0626    2.9537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4135    2.8332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  6  0  0  0
  1 35  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  6  0  0  0
 16 36  1  6  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  1  0  0  0
 22 25  1  0  0  0  0
 22 37  1  6  0  0  0
 24 32  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 31  2  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08003

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CC1=CC=C(C=C1)[C@]1([H])CC(=O)NS1(=O)=O)(NC(=O)[C@]([H])(CC1=CC=CC=C1)NC(C)=O)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H26N4O6S/c1-14(28)25-19(12-15-5-3-2-4-6-15)23(31)26-18(22(24)30)11-16-7-9-17(10-8-16)20-13-21(29)27-34(20,32)33/h2-10,18-20H,11-13H2,1H3,(H2,24,30)(H,25,28)(H,26,31)(H,27,29)/t18-,19-,20-/m0/s1

> <INCHI_KEY>
UILYPHAKDBTKQV-UFYCRDLUSA-N

> <FORMULA>
C23H26N4O6S

> <MOLECULAR_WEIGHT>
486.541

> <EXACT_MASS>
486.157305274

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9991048096519692

> <JCHEM_AVERAGE_POLARIZABILITY>
48.96036747073549

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(1S)-1-carbamoyl-2-{4-[(5S)-1,1,3-trioxo-1lambda6,2-thiazolidin-5-yl]phenyl}ethyl]-2-acetamido-3-phenylpropanamide

> <ALOGPS_LOGP>
0.46

> <JCHEM_LOGP>
-0.283600232

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.924263932470478

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.958278130480134

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9466486333086404

> <JCHEM_POLAR_SURFACE_AREA>
164.53

> <JCHEM_REFRACTIVITY>
122.5442

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08003

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
ISOTHIAZOLIDINONE ANALOG

$$$$