5282253
  -OEChem-10051720033D

 43 43  0     1  0  0  0  0  0999 V2000
    3.8956    2.3725   -0.1341 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4535    2.6785    1.6044 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3637   -0.9053   -2.0762 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8817    0.6837   -2.7541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7932    1.7891    0.7119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9567   -0.4635    0.5074 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7129    0.0446    2.2122 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7574   -0.0503    0.0021 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8428   -0.7068    1.0566 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9575    0.4505    0.8274 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8218   -1.1110    2.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2377   -0.9928   -1.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0300   -1.8262    0.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0522    1.9412    0.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6178   -3.1839    0.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1528   -0.2909   -2.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2884   -1.7101    0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0583   -0.4934   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3136   -0.4861   -0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2015    0.7192   -0.7154 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7030    0.9537   -2.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4026    0.5872    0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    0.7855   -0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2110    0.0858    1.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9179    0.0239    0.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343   -1.9882    1.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3273   -1.2801    3.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2224    0.7892    2.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7862   -1.8392   -0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4056   -1.3962   -1.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7199   -3.4946    1.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0019   -3.9498    0.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5907   -3.2456    0.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8058   -2.6211   -0.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700    3.3506   -0.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5981    0.4493    0.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9899   -0.4718   -2.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7603   -1.4378   -0.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6416    1.6098   -0.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8629    1.0850   -2.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3027    0.1073   -2.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3322    1.8488   -2.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5596    1.7002    1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 35  1  0  0  0  0
  2 14  2  0  0  0  0
  3 16  1  0  0  0  0
  3 37  1  0  0  0  0
  4 16  2  0  0  0  0
  5 22  1  0  0  0  0
  5 43  1  0  0  0  0
  6 22  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
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  8 12  1  0  0  0  0
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  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 24  1  0  0  0  0
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 10 25  1  0  0  0  0
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 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02852

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]\C(\C(\[H])=C(\C)[C@@]1([H])CN[C@]([H])(C(O)=O)[C@@]1([H])CC(O)=O)=C(\[H])[C@@]([H])(C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h3-5,9-11,13,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b5-3+,8-4-/t9-,10+,11-,13+/m1/s1

> <INCHI_KEY>
VZFRNCSOCOPNDB-AOKDLOFSSA-N

> <FORMULA>
C15H21NO6

> <MOLECULAR_WEIGHT>
311.3303

> <EXACT_MASS>
311.136887409

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9942556616034666

> <JCHEM_AVERAGE_POLARIZABILITY>
31.2509317348729

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S)-4-[(2Z,4E,6R)-6-carboxy-6-methylhexa-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-0.23

> <JCHEM_LOGP>
-1.7909643388701357

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.2155932749753955

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.682276677553546

> <JCHEM_PKA_STRONGEST_BASIC>
11.590344822229435

> <JCHEM_POLAR_SURFACE_AREA>
123.93000000000002

> <JCHEM_REFRACTIVITY>
79.03399999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$