4922
  -OEChem-10301916393D

 50 50  0     1  0  0  0  0  0999 V2000
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    1.0372   -0.2598   -1.6442 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9092    4.1739    0.1957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2495    3.5422   -0.1173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6046   -0.7957   -0.0624 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8428    0.0186    0.6278 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5352    0.4479    0.5870 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3977   -0.8136    0.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8660    1.3791    1.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4541   -1.9811   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0921    0.3057   -0.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4566   -1.9693    1.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6362    0.1885   -2.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0065    2.6360    1.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3328   -3.2135    1.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1215    1.3435   -3.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5511   -0.3143   -0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2100    3.4766    0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9546   -0.7010   -0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5644   -1.5530   -1.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6472   -0.2080    0.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8965   -1.9202   -1.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -0.5751    0.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6038   -1.4312    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6777    0.9588   -0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7178    0.8501    2.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9258    1.6593    1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8163   -2.8687    0.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9704   -2.0657   -1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7629    1.2588   -0.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1876    0.3206   -0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9255   -1.8855    2.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0981   -1.0832    1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5434    0.1436   -2.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0006   -0.7515   -2.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2410    3.2569    2.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0652    2.3649    1.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2491   -0.1462    1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9094   -3.3060    0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0365   -3.1632    1.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7254   -4.1163    1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2150    1.3916   -3.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7766    1.2175   -4.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7378    2.2981   -2.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0260   -1.9452   -2.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2090    0.4858    1.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7755    4.7224   -0.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3829   -2.5872   -1.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5329   -0.1886    1.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6414   -1.7158    0.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 17  2  0  0  0  0
  3 18  1  0  0  0  0
  3 47  1  0  0  0  0
  4 18  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
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  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  9 14  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
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 21 23  2  0  0  0  0
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 23 24  1  0  0  0  0
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 24 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13431

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCN(CCC)C(=O)C(CCC(O)=O)NC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H26N2O4/c1-3-12-20(13-4-2)18(24)15(10-11-16(21)22)19-17(23)14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3,(H,19,23)(H,21,22)

> <INCHI_KEY>
DGMKFQYCZXERLX-UHFFFAOYSA-N

> <FORMULA>
C18H26N2O4

> <MOLECULAR_WEIGHT>
334.416

> <EXACT_MASS>
334.189257325

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
36.700264210002736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(dipropylcarbamoyl)-4-(phenylformamido)butanoic acid

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
2.1402292386666675

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.041606149676667

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.416984018065364

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1873400116384794

> <JCHEM_POLAR_SURFACE_AREA>
86.71000000000001

> <JCHEM_REFRACTIVITY>
91.56280000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
elamipretide

> <JCHEM_VEBER_RULE>
0

$$$$