Mrv1909 11151921222D          

 30 30  0  0  0  0            999 V2000
   -2.0076   -0.2062    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1357    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5787    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7221   -3.9187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7221    4.3312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4366    3.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5787    0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0076    2.2687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9935    1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2931    1.0312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0076    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8502    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5646    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1357    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2931    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7221   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2791    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7221   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0076    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0076   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4366   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0076   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4366   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7221   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7221    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4366   -4.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5787    0.1072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4506    2.0130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9935    1.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4366    0.7755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  2  0  0  0  0
  4 24  1  0  0  0  0
  4 26  1  0  0  0  0
  5 25  1  0  0  0  0
  6 25  2  0  0  0  0
 10  7  1  1  0  0  0
  7 14  1  0  0  0  0
  7 27  1  0  0  0  0
  8 15  1  0  0  0  0
  8 19  1  0  0  0  0
  8 28  1  0  0  0  0
  9 17  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 25  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02943

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])CCCC(=O)N([H])[C@@H](CSCC1=CC=C(OC)C=C1)C(=O)N([H])CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H25N3O5S/c1-25-13-6-4-12(5-7-13)10-26-11-14(17(24)19-9-16(22)23)20-15(21)3-2-8-18/h4-7,14H,2-3,8-11,18H2,1H3,(H,19,24)(H,20,21)(H,22,23)/t14-/m0/s1

> <INCHI_KEY>
OMOPDEZZBQHMGS-AWEZNQCLSA-N

> <FORMULA>
C17H25N3O5S

> <MOLECULAR_WEIGHT>
383.463

> <EXACT_MASS>
383.151491615

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
40.91563262737185

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2R)-2-(4-aminobutanamido)-3-{[(4-methoxyphenyl)methyl]sulfanyl}propanamido]acetic acid

> <JCHEM_LOGP>
-2.6280903102838047

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.321777308283377

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.363771363839645

> <JCHEM_PKA_STRONGEST_BASIC>
9.98765938123588

> <JCHEM_POLAR_SURFACE_AREA>
130.75000000000003

> <JCHEM_REFRACTIVITY>
99.061

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[(2R)-2-(4-aminobutanamido)-3-{[(4-methoxyphenyl)methyl]sulfanyl}propanamido]acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02943

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00404

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(4-Aminobutanoyl)-S-(4-methoxybenzyl)-L-cysteinylglycine

$$$$