6710104
  -OEChem-10051721173D

 59 59  0     1  0  0  0  0  0999 V2000
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   -6.0536    0.8638    0.1190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1428   -1.2149   -0.7649 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8007   -3.1397   -0.1138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4416    0.9410    0.2560 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1788    1.6491   -0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4642    1.3286    0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0670    2.1025    0.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6156    0.8763   -0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2087    2.4546   -0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.5631    0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3307    2.8765    0.9301 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0629    0.1719   -0.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6139    3.1957    0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3794   -0.1473    0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1500    1.9965   -0.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9648   -0.3256   -0.2029 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5415   -1.4688    0.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5218   -0.4661   -0.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1168   -1.9150    0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4815   -0.2836   -0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8389   -2.9265   -0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0781   -1.3151    1.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5225   -3.3381   -0.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2384   -1.7269    1.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5162   -2.7383    0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8522    0.7617   -0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3794    2.4365   -0.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2618    0.5421    1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7820    2.2154    1.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4035    2.9796    1.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574    1.3124    1.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2966   -0.0143   -0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7982    1.6585   -1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011    3.2654   -0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5158    1.5824   -0.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2472    1.4408    0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7725   -0.2495    1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5012    2.0928    1.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0202    3.7714    1.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7516   -0.6999   -1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2279    0.9912   -1.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4406    4.0094   -0.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3889    3.5337    0.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6707    0.7060    0.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2298   -0.9983    0.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5922   -0.4909   -1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3905    1.0909    1.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6762   -1.1829    1.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1946   -2.3408    0.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2819   -1.3366   -1.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4348   -0.6874   -0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7254    0.3809   -1.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6392   -3.3996   -0.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3888   -2.6129    0.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB08275

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](CC1=CC=C(O)C=C1)(NC(=O)CCCCCCCCCCC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H33NO4/c1-2-3-4-5-6-7-8-9-10-11-20(24)22-19(21(25)26)16-17-12-14-18(23)15-13-17/h12-15,19,23H,2-11,16H2,1H3,(H,22,24)(H,25,26)/t19-/m0/s1

> <INCHI_KEY>
SVQAZCRYIXURJT-IBGZPJMESA-N

> <FORMULA>
C21H33NO4

> <MOLECULAR_WEIGHT>
363.491

> <EXACT_MASS>
363.240958549

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0024149776455336

> <JCHEM_AVERAGE_POLARIZABILITY>
42.357014782817295

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-dodecanamido-3-(4-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
4.90

> <JCHEM_LOGP>
5.294550166333335

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.504648221066772

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8478314662576683

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5479170683290522

> <JCHEM_POLAR_SURFACE_AREA>
86.63

> <JCHEM_REFRACTIVITY>
102.57689999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$