125516
  -OEChem-10051722583D

 48 49  0     1  0  0  0  0  0999 V2000
    3.0795    1.5945   -0.3239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0601   -1.5737   -0.3389 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322    1.9456    0.8299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7067   -1.9788    0.8161 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5659    0.3680    1.9905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5581   -0.3971    1.9888 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3311   -0.3523   -0.3331 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3351    0.3578   -0.3298 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6362    0.2890   -0.4248 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6324   -0.2984   -0.4257 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5916   -0.8317   -0.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6018    0.8140   -0.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9434   -2.0773   -0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9679    2.0622   -0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4548   -1.8072   -0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4764    1.8114   -0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1452    0.3646   -0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1406   -0.3445   -0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8870   -0.4634   -0.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8926    0.4994   -0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6476    0.4262   -0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6552   -0.3835   -0.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9535    0.8408    0.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9413   -0.8657    0.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5959    1.1009   -1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5833   -1.1035   -1.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6199   -0.9289   -1.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6148   -0.6843   -0.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6326    0.9201   -1.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6225    0.6512   -0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2013   -2.1578    0.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2576   -3.0005   -0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2254    2.1305    0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2938    2.9858   -0.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0918   -2.1489   -1.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8572   -2.2733    0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1187    2.1657   -1.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8833    2.2780    0.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8461   -1.1198    0.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9163   -1.0838   -1.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9285    1.1268   -1.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8569    1.1480    0.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6490    1.0877    0.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6744    1.0752   -1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6547   -1.0565    0.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6769   -1.0216   -1.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9504    2.3227    1.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9193   -2.3661    1.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 18  2  0  0  0  0
  3 23  1  0  0  0  0
  3 47  1  0  0  0  0
  4 24  1  0  0  0  0
  4 48  1  0  0  0  0
  5 23  2  0  0  0  0
  6 24  2  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
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  9 25  1  0  0  0  0
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 17 19  1  0  0  0  0
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 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13087

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)[C@H]1CCCN1C(=O)CCCCC(=O)N1CCC[C@@H]1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H24N2O6/c19-13(17-9-3-5-11(17)15(21)22)7-1-2-8-14(20)18-10-4-6-12(18)16(23)24/h11-12H,1-10H2,(H,21,22)(H,23,24)/t11-,12-/m1/s1

> <INCHI_KEY>
HZLAWYIBLZNRFZ-VXGBXAGGSA-N

> <FORMULA>
C16H24N2O6

> <MOLECULAR_WEIGHT>
340.376

> <EXACT_MASS>
340.163436501

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
34.8220263804739

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-1-{6-[(2R)-2-carboxypyrrolidin-1-yl]-6-oxohexanoyl}pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-0.06

> <JCHEM_LOGP>
-0.037052476666666806

> <ALOGPS_LOGS>
-1.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.1001308007132975

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.498082716863977

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7681208383602115

> <JCHEM_POLAR_SURFACE_AREA>
115.22000000000001

> <JCHEM_REFRACTIVITY>
82.71199999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.95e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cphpc

> <JCHEM_VEBER_RULE>
0

$$$$