L05
  Mrv0541 02241213502D          

 29 32  0  0  0  0            999 V2000
   -2.7748    2.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0603    2.5316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3459    2.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6314    2.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0831    2.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0831    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7976    0.8816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7976    0.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4650   -0.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101   -1.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6950   -1.8804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3851   -1.2129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0999   -1.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9204   -1.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4053   -2.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2258   -2.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5613   -1.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0764   -0.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2559   -1.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1301   -0.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6545   -0.1734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2496   -0.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2058    0.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8189    0.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473   -0.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8627   -0.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6314    0.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3459    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  2  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08063

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C(NC2=C(C(=O)N(CC3=CC=CC=C3)C2=O)C2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H20N2O3/c1-29-20-14-12-19(13-15-20)25-22-21(18-10-6-3-7-11-18)23(27)26(24(22)28)16-17-8-4-2-5-9-17/h2-15,25H,16H2,1H3

> <INCHI_KEY>
HLZMYWLMBBLASX-UHFFFAOYSA-N

> <FORMULA>
C24H20N2O3

> <MOLECULAR_WEIGHT>
384.4272

> <EXACT_MASS>
384.147392516

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.914914807044354e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
41.63596357172126

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-benzyl-3-[(4-methoxyphenyl)amino]-4-phenyl-2,5-dihydro-1H-pyrrole-2,5-dione

> <ALOGPS_LOGP>
4.03

> <JCHEM_LOGP>
3.738307004

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.71784171407076

> <JCHEM_PKA_STRONGEST_BASIC>
-4.096534666553917

> <JCHEM_POLAR_SURFACE_AREA>
58.64

> <JCHEM_REFRACTIVITY>
113.73390000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08063

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-BENZYL-3-(4-METHOXYPHENYLAMINO)-4-PHENYLPYRROLE-2,5-DIONE

$$$$