TI3
  Mrv0541 02231216222D          

 32 34  0  0  0  0            999 V2000
   -1.7914    0.8332    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7914    0.0082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5059   -0.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2204    0.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9349   -0.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2204    0.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6493    0.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9349    1.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6493    0.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0770   -0.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0770   -1.2293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3625    0.0082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3520   -0.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0664    0.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0664    0.8332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7809   -0.4043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5346   -0.0688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8672   -1.2248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6741   -1.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0866   -0.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7061    0.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4907    0.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2646    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6623    1.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0492    2.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2541   -1.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4256   -2.5838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4694   -1.5219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2971    0.3001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0808    0.2987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3220   -1.0156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  2 30  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  1  0  0  0
 17 31  1  6  0  0  0
 18 19  1  0  0  0  0
 18 27  1  1  0  0  0
 18 32  1  6  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02669

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](S)(CC1=CC=CC=C1)C(=O)NCC(=O)N1[C@@]([H])(CC[C@]1([H])C1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H24N2O4S/c25-20(14-23-21(26)19(29)13-15-7-3-1-4-8-15)24-17(11-12-18(24)22(27)28)16-9-5-2-6-10-16/h1-10,17-19,29H,11-14H2,(H,23,26)(H,27,28)/t17-,18+,19+/m1/s1

> <INCHI_KEY>
ZWDQTNWLXALTOV-QYZOEREBSA-N

> <FORMULA>
C22H24N2O4S

> <MOLECULAR_WEIGHT>
412.502

> <EXACT_MASS>
412.145677956

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0045469450124878

> <JCHEM_AVERAGE_POLARIZABILITY>
43.12636081914657

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,5R)-5-phenyl-1-{2-[(2S)-3-phenyl-2-sulfanylpropanamido]acetyl}pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
2.6434138449999995

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.280228823044817

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8273509166628834

> <JCHEM_PKA_STRONGEST_BASIC>
-3.996901907662269

> <JCHEM_POLAR_SURFACE_AREA>
86.71000000000001

> <JCHEM_REFRACTIVITY>
111.65859999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02669

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03062

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
RB106

$$$$