Mrv0541 02231218122D          

 37 38  0  0  1  0            999 V2000
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    3.0791   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    3.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.8876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9370    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.4751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9370    2.4751    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2224    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -4.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7949    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    4.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 22  1  0  0  0  0
  2 15  2  0  0  0  0
  3 18  2  0  0  0  0
  4 20  1  0  0  0  0
  4 31  1  0  0  0  0
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  5 32  1  0  0  0  0
  6 20  2  0  0  0  0
  7 21  2  0  0  0  0
 11  8  1  1  0  0  0
  8 18  1  0  0  0  0
  9 15  1  0  0  0  0
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 17 10  1  6  0  0  0
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 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05460

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)[C@@H](N)CCC(=O)N[C@@H](CSCC1=CC=CC=C1)C(=O)N[C@@H](C(=O)OCC)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H35N3O6S/c1-3-35-26(33)21(28)15-16-23(31)29-22(18-37-17-19-11-7-5-8-12-19)25(32)30-24(27(34)36-4-2)20-13-9-6-10-14-20/h5-14,21-22,24H,3-4,15-18,28H2,1-2H3,(H,29,31)(H,30,32)/t21-,22-,24+/m0/s1

> <INCHI_KEY>
GWEJFLVSOGNLSS-WPFOTENUSA-N

> <FORMULA>
C27H35N3O6S

> <MOLECULAR_WEIGHT>
529.648

> <EXACT_MASS>
529.224656557

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6041066179854875

> <JCHEM_AVERAGE_POLARIZABILITY>
57.509182761894024

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl (2S)-2-amino-4-{[(1R)-2-(benzylsulfanyl)-1-{[(1R)-2-ethoxy-2-oxo-1-phenylethyl]carbamoyl}ethyl]carbamoyl}butanoate

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
2.4244255019999996

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.161122183745784

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.754051729672229

> <JCHEM_PKA_STRONGEST_BASIC>
7.183568832054293

> <JCHEM_POLAR_SURFACE_AREA>
136.82000000000002

> <JCHEM_REFRACTIVITY>
141.82100000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05460

> <SECONDARY_ACCESSION_NUMBERS>
DB12215

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Ezatiostat

> <SYNONYMS>
Ezatiostat; gamma-Glutamyl-S-(benzyl)-cysteinyl-R(-)-phenylglycine diethyl ester

> <SALTS>
Ezatiostat hydrochloride

$$$$