OIR
  Mrv0541 02231216172D          

 31 32  0  0  0  0            999 V2000
   -0.9320   -0.6746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9320    0.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6464    0.5629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3609    0.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0754    0.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7898    0.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5043    0.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5043    1.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7898    1.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0754    1.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6464    1.3879    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2175    0.5629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4970    0.1504    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2115    0.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    1.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9259    0.1504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6404    0.5629    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3549    0.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0693    0.5629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3549   -0.6746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6404    1.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4970   -0.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115   -1.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9259   -0.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6404   -1.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6404   -1.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9259   -2.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115   -1.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6464   -0.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4970    0.7343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6404   -0.0210    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
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  6  0  0  0
  3 29  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 13 30  1  1  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  6  0  0  0
 17 31  1  6  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02558

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H24N2O4S/c1-14(21(26)27)22-19(24)17(12-15-8-4-2-5-9-15)23-20(25)18(28)13-16-10-6-3-7-11-16/h2-11,14,17-18,28H,12-13H2,1H3,(H,22,24)(H,23,25)(H,26,27)/t14-,17-,18+/m0/s1

> <INCHI_KEY>
CNILVMARPONFBX-JCGIZDLHSA-N

> <FORMULA>
C21H24N2O4S

> <MOLECULAR_WEIGHT>
400.491

> <EXACT_MASS>
400.145677956

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0045154797596882

> <JCHEM_AVERAGE_POLARIZABILITY>
41.50726741824093

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(2S)-3-phenyl-2-[(2R)-3-phenyl-2-sulfanylpropanamido]propanamido]propanoic acid

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
2.8115986899999994

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.28002762244831

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8493591216255574

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9160011537974886

> <JCHEM_POLAR_SURFACE_AREA>
95.5

> <JCHEM_REFRACTIVITY>
108.7996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02558

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02428

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(3-Phenyl-2-Sulfanylpropanoyl)Phenylalanylalanine

$$$$