448130
  -OEChem-02112023273D

 49 48  0     1  0  0  0  0  0999 V2000
    1.3660    3.1527    0.9104 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0843   -0.4980    1.6116 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9252   -2.3587   -0.7882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5474    0.0929   -1.4059 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7798   -2.4868    0.4913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8584    1.4579    0.3268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0515    0.2272   -1.5732 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3998    0.1364   -0.1910 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1903    0.3522    0.4589 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4126   -2.0804   -0.2649 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8056    0.5635   -0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6571   -0.3380    0.3383 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0287    0.6197   -0.2661 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8538   -0.4142    0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9775   -0.6190    1.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5191   -0.1428    0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2029    0.0144    0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0513    0.4447   -1.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6028    2.0303    0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3668   -0.8457    0.5167 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3932    0.1079   -0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1082   -0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477   -1.8243    0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7888    0.3001   -0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7243    0.2194    0.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5966   -0.2595    1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711    0.0822   -1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0934    0.4284   -0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7591   -1.3002   -0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3752    0.4710   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7254   -1.4706    1.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0184    0.2595    1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2422   -0.9981    1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6053    0.7381    1.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2439   -0.5920   -1.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9290    1.0331   -1.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2029    0.8130   -2.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4290    2.1265    1.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4928    2.6192   -0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7536    2.4788   -0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1643    0.3666    1.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1099   -0.9287    1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0955    2.2801   -1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3467    2.4784   -1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1430   -2.8678    0.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3705   -2.2627   -0.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4913    4.3198    0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981   -3.3077   -0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1357    2.2131   -0.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 47  1  0  0  0  0
  2 17  2  0  0  0  0
  3 23  1  0  0  0  0
  3 48  1  0  0  0  0
  4 21  2  0  0  0  0
  5 23  2  0  0  0  0
  6 24  1  0  0  0  0
  6 49  1  0  0  0  0
  7 24  2  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 30  1  0  0  0  0
  9 13  1  0  0  0  0
  9 21  1  0  0  0  0
  9 41  1  0  0  0  0
 10 20  1  0  0  0  0
 10 45  1  0  0  0  0
 10 46  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 25  1  0  0  0  0
 12 23  1  0  0  0  0
 12 26  1  0  0  0  0
 13 17  1  0  0  0  0
 13 22  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 20  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 21  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 24  1  0  0  0  0
 20 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02025

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BYEIJZFKOAXBBV-ATZCPNFKSA-N/SDF?record_type=3d

> <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

$$$$