Mrv0541 02231216342D          

 26 26  0  0  1  0            999 V2000
   12.1243    9.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    8.6329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8868    8.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    7.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6493    7.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    8.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118    8.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    7.9184    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1743    7.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    7.2039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9368    7.2039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9368    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993    6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493    5.0605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1743    6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    6.4895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6493    6.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6493    5.0605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6493    9.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    9.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
  6 25  1  0  0  0  0
 25 26  2  0  0  0  0
  3 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02943

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C(CSC[C@@H](NC(=O)CCCN)C(=O)NCC(O)=O)C=C1

> <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-/m1/s1

> <INCHI_KEY>
InChIKey=OMOPDEZZBQHMGS-CQSZACIVSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
40.66578478500054

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
383.151491615

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H25N3O5S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.88

> <JCHEM_LOGP>
-2.6280903123079344

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MASS>
383.463

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.321777308283604

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.363780127530599

> <JCHEM_PKA_STRONGEST_BASIC>
9.987659381238261

> <JCHEM_POLAR_SURFACE_AREA>
130.75

> <JCHEM_REFRACTIVITY>
99.06099999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.95e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02943

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(4-Aminobutanoyl)-S-(4-Methoxybenzyl)-L-Cysteinylglycine

$$$$