Mrv1909 10301920392D          

 24 24  0  0  0  0            999 V2000
   -3.2093    1.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4960    1.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7829    1.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697    1.2298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565    1.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3565    1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0697    1.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7830    1.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4961    1.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2093    1.2423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0679    0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7822   -0.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7803   -0.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583    2.4684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3584    0.4081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0745   -0.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0763   -0.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7886    0.4113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4942    2.4767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3631   -1.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3650   -2.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0811   -2.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7953   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935   -1.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 12 13  1  0  0  0  0
  6  7  1  0  0  0  0
  5 14  2  0  0  0  0
  3  4  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8  9  1  0  0  0  0
 16 18  2  0  0  0  0
  4  5  1  0  0  0  0
  9 19  2  0  0  0  0
  9 10  1  0  0  0  0
  2  3  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
 11 12  1  0  0  0  0
 17 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13431

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB13431

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Proglumide

> <SYNONYMS>
proglumida; Proglumide

$$$$