Mrv1909 12101922122D          

 37 39  0  0  0  0            999 V2000
    0.7144    2.6812    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.3312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.8562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.4437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1433    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.6187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.8562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1433    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    4.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.3677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5864    0.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 12  2  0  0  0  0
  3 16  2  0  0  0  0
  4 19  1  0  0  0  0
  5 19  2  0  0  0  0
  6 32  1  0  0  0  0
  9  7  1  6  0  0  0
  7 16  1  0  0  0  0
  7 36  1  0  0  0  0
 11  8  1  6  0  0  0
  8 12  1  0  0  0  0
  8 37  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 13 18  1  0  0  0  0
 14 20  2  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  1  0  0  0
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 17 22  1  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  2  0  0  0  0
 22 27  2  0  0  0  0
 22 28  1  0  0  0  0
 23 30  1  0  0  0  0
 24 31  2  0  0  0  0
 25 29  2  0  0  0  0
 26 29  1  0  0  0  0
 27 33  1  0  0  0  0
 28 34  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03949

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H28N2O5S/c30-21-13-11-20(12-14-21)16-23(27(33)34)29-25(31)22(15-18-7-3-1-4-8-18)28-26(32)24(35)17-19-9-5-2-6-10-19/h1-14,22-24,30,35H,15-17H2,(H,28,32)(H,29,31)(H,33,34)/t22-,23-,24-/m0/s1

> <INCHI_KEY>
GIVBBFGMRNXKPE-HJOGWXRNSA-N

> <FORMULA>
C27H28N2O5S

> <MOLECULAR_WEIGHT>
492.587

> <EXACT_MASS>
492.171892706

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
51.49333082339879

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-(4-hydroxyphenyl)-2-[(2S)-3-phenyl-2-[(2S)-3-phenyl-2-sulfanylpropanamido]propanamido]propanoic acid

> <ALOGPS_LOGP>
3.62

> <JCHEM_LOGP>
4.164359736

> <ALOGPS_LOGS>
-5.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.076872733796506

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.741527976089213

> <JCHEM_PKA_STRONGEST_BASIC>
-4.057424790594516

> <JCHEM_POLAR_SURFACE_AREA>
115.73

> <JCHEM_REFRACTIVITY>
135.39950000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-thiocitrulline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03949

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03061

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[(2S)-3-Phenyl-2-sulfanylpropanoyl]-L-phenylalanyl-L-tyrosine

> <SYNONYMS>
(2-sulfanyl-3-phenylpropanoyl)-phe-tyr

$$$$