Mrv1572004221603222D          

 24 24  0  0  0  0            999 V2000
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 11 10  1  0  0  0  0
 12  3  1  0  0  0  0
 13  4  1  0  0  0  0
 14  8  2  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 15  1  4  0  0  0
 19 17  2  0  0  0  0
 20 12  1  0  0  0  0
 20 13  1  0  0  0  0
 20 18  1  0  0  0  0
 21 16  2  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM016848

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCN(CCC)C(=O)C(CCC(O)=O)N=C(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>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
36.80397905223369

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(dipropylcarbamoyl)-4-{[hydroxy(phenyl)methylidene]amino}butanoic acid

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
2.9598333656666673

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.589267423867572

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.424596941666154

> <JCHEM_PKA_STRONGEST_BASIC>
2.239871109388718

> <JCHEM_POLAR_SURFACE_AREA>
90.20000000000002

> <JCHEM_REFRACTIVITY>
92.08449999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
milide

> <JCHEM_VEBER_RULE>
0

> <NAME>
Proglumide

> <CAS>
6620-60-6

$$$$