Mrv1909 02122004272D          

 24 23  0  0  0  0            999 V2000
   -0.3563    0.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0708   -0.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3633    1.0276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853    0.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4962   -0.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2108    0.2026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9288   -0.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2143    1.0276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6467    0.1992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9322   -1.0364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7889   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0744    0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5033    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600    1.4437    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0744    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7889   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9323    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2178   -0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6467   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2178   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9323   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9323    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  1  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  1 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 11  1  1  0  0  0
 13 16  1  0  0  0  0
 15 16  1  0  0  0  0
 17 12  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 14  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 24 18  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02025

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H25N3O6S/c1-7(2)11(14(22)23)17-12(19)9(6-24)16-10(18)5-3-4-8(15)13(20)21/h7-9,11,24H,3-6,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/t8-,9-,11+/m0/s1

> <INCHI_KEY>
BYEIJZFKOAXBBV-ATZCPNFKSA-N

> <FORMULA>
C14H25N3O6S

> <MOLECULAR_WEIGHT>
363.43

> <EXACT_MASS>
363.146406237

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0072867809906703

> <JCHEM_AVERAGE_POLARIZABILITY>
36.698411959785915

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-5-{[(1R)-1-{[(1R)-1-carboxy-2-methylpropyl]carbamoyl}-2-sulfanylethyl]carbamoyl}pentanoic acid

> <ALOGPS_LOGP>
-1.66

> <JCHEM_LOGP>
-2.9637851621405424

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.901144291818326

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9388940074732068

> <JCHEM_PKA_STRONGEST_BASIC>
9.152598750195775

> <JCHEM_POLAR_SURFACE_AREA>
158.82

> <JCHEM_REFRACTIVITY>
87.2054

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-D-glucose 6-phosphate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02025

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00421

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
ACV tripeptide

> <SYNONYMS>
(alpha-Aminoadipyl)-cys-val; 5-(2-Aminoad)-cys-val; AADCV; ACV; delta(L-2-Aminoadipyl)-L-cysteinyl-D-valine; L-delta-(alpha-Aminoadipoyl)-L-cysteinyl-D-valine; N-[L-5-Amino-5-carboxypentanoyl]-L-cysteinyl-D-valine

$$$$