LZQ
  Mrv0541 02241213542D          

 29 31  0  0  0  0            999 V2000
    1.8149    0.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5293   -0.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9583   -0.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6727    0.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0430   -1.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0430    0.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3286   -0.3214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3872   -0.3214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1004    1.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0430   -2.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3286    1.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5293   -1.1464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9583   -1.1464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6727    0.9161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3859    0.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575   -2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3286    2.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3859    0.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4720   -2.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0430    2.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1004   -0.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4720   -1.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575    2.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8149    0.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575   -1.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575    1.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2438    0.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3286   -1.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0430    0.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 27  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3 13  2  0  0  0  0
  4 14  1  0  0  0  0
  5 10  1  0  0  0  0
  6 29  1  0  0  0  0
  6 26  1  0  0  0  0
  7 18  1  0  0  0  0
  8  4  2  0  0  0  0
  9  1  1  0  0  0  0
 10 16  2  0  0  0  0
 11  6  2  0  0  0  0
 15  9  2  0  0  0  0
 17 11  1  0  0  0  0
 17 20  2  0  0  0  0
 18 15  1  0  0  0  0
 18 21  2  0  0  0  0
 19 16  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 19  2  0  0  0  0
 23 26  2  0  0  0  0
 24  1  2  0  0  0  0
 24  2  1  0  0  0  0
 25  5  2  0  0  0  0
 25 22  1  0  0  0  0
 27  3  1  0  0  0  0
 28  5  1  0  0  0  0
 28  7  1  0  0  0  0
 29  7  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08147

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C(=O)CC(=O)C1=CC=CC(=C1)N(CC1=CC=CC=C1)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H21NO4/c26-22(15-23(27)24(28)29)20-12-7-13-21(14-20)25(16-18-8-3-1-4-9-18)17-19-10-5-2-6-11-19/h1-14H,15-17H2,(H,28,29)

> <INCHI_KEY>
RMWVENXKUQXLPW-UHFFFAOYSA-N

> <FORMULA>
C24H21NO4

> <MOLECULAR_WEIGHT>
387.4278

> <EXACT_MASS>
387.147058165

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.00178453503648

> <JCHEM_AVERAGE_POLARIZABILITY>
40.804936421826994

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[3-(dibenzylamino)phenyl]-2,4-dioxobutanoic acid

> <ALOGPS_LOGP>
3.85

> <JCHEM_LOGP>
4.920422873237472

> <ALOGPS_LOGS>
-5.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.724352113190813

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1020947360303213

> <JCHEM_PKA_STRONGEST_BASIC>
1.7501770466882174

> <JCHEM_POLAR_SURFACE_AREA>
74.68

> <JCHEM_REFRACTIVITY>
111.80470000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.81e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08147

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[3-(dibenzylamino)phenyl]-2,4-dioxobutanoic acid

$$$$