DFN
  Mrv0541 02231215432D          

 31 34  0  0  0  0            999 V2000
   -1.6183    3.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3633    2.6994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8482    2.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5787    2.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1358    2.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8502    2.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8502    1.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5647    1.2070    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5787    1.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1358    1.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3633    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6183    0.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1333   -0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6183   -0.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3633   -1.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4029   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4029    0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0703    0.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3083   -0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1042   -0.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9292   -0.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3417   -0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9292    0.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1042    0.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3417   -1.5165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667   -1.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5792   -2.2309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1667   -2.9454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4042   -2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8167   -2.9454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9952   -2.2309    0.0000 H   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
  2  4  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 27 31  1  6  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01772

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](O)(CO)CNC1=CC=CC(=C1)C1=C(C(=O)NC1=O)C1=CN(C)C2=CC=C(F)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C22H20FN3O4/c1-26-10-17(16-8-13(23)5-6-18(16)26)20-19(21(29)25-22(20)30)12-3-2-4-14(7-12)24-9-15(28)11-27/h2-8,10,15,24,27-28H,9,11H2,1H3,(H,25,29,30)/t15-/m0/s1

> <INCHI_KEY>
RPGZQOOZHIEPJW-HNNXBMFYSA-N

> <FORMULA>
C22H20FN3O4

> <MOLECULAR_WEIGHT>
409.4103

> <EXACT_MASS>
409.143784348

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.000851139361302165

> <JCHEM_AVERAGE_POLARIZABILITY>
42.09322868140136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(3-{[(2S)-2,3-dihydroxypropyl]amino}phenyl)-4-(5-fluoro-1-methyl-1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
1.317753834

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.99380911035626

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.86977299897678

> <JCHEM_PKA_STRONGEST_BASIC>
3.696409417082053

> <JCHEM_POLAR_SURFACE_AREA>
103.59

> <JCHEM_REFRACTIVITY>
110.90379999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01772

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01170

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-[3-(2,3-Dihydroxy-Propylamino)-Phenyl]-4-(5-Fluoro-1-Methyl-1h-Indol-3-Yl)-Pyrrole-2,5-Dione

$$$$