10430040
  -OEChem-06241812423D

 53 54  0     1  0  0  0  0  0999 V2000
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   -2.5575   -5.6225   -0.6961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9884   -4.8083    1.3800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1106    0.2025    0.9823 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8135    1.5903    0.6841 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1042    2.4170    0.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6620    2.0932    1.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3101    1.9229    0.0362 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6924    1.5922    1.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5462    2.7684    0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0387    1.9919   -1.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9959   -0.8098    0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1928    0.3913    1.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4416    2.3307    0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3733   -2.1563    0.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1915    0.6673    0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4422   -0.0710    1.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6912    1.8682   -0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2558   -3.2911   -0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4874    0.1876   -0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6343    0.5548    0.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5904   -0.6428   -1.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6408   -4.6240    0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8839    0.0920    0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8401   -1.1056   -1.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9868   -0.7381   -0.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4996    1.6655   -0.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8864    3.4620    0.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3837    2.4127    1.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6398    3.1911    1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8305    1.8143    2.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5266    0.8810    0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4170   -0.0255    1.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8029    2.7186    1.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4109    2.4155   -0.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3842    3.8193    0.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6196   -0.1929    2.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0613    3.2663   -0.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4022   -2.0919    1.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7204   -2.3506    1.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8173   -1.0092    1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619    2.4558   -0.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9137   -3.0965   -1.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2240   -3.3632   -0.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5703    1.1177   -3.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5721    1.2013    1.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7066   -0.9389   -1.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7769    0.3781    0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB14127

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H25NO5/c1-15(22(27)28)13-19(23-20(24)11-12-21(25)26)14-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-10,15,19H,11-14H2,1H3,(H,23,24)(H,25,26)(H,27,28)/t15-,19+/m1/s1

> <INCHI_KEY>
DOBNVUFHFMVMDB-BEFAXECRSA-N

> <FORMULA>
C22H25NO5

> <MOLECULAR_WEIGHT>
383.444

> <EXACT_MASS>
383.173272909

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
41.60527754198189

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,4S)-5-{[1,1'-biphenyl]-4-yl}-4-(3-carboxypropanamido)-2-methylpentanoic acid

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
3.2850207670000007

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.737715103706745

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.975430629766936

> <JCHEM_PKA_STRONGEST_BASIC>
-1.55184978084861

> <JCHEM_POLAR_SURFACE_AREA>
103.7

> <JCHEM_REFRACTIVITY>
104.54340000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sacubitrilat

> <JCHEM_VEBER_RULE>
0

$$$$