ARH
  Mrv0541 02241213242D          

 25 28  0  0  0  0            999 V2000
    1.6170   -0.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9025   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1881   -0.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1881    0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9025    0.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6170    0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5965   -0.9374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0815   -0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5965    0.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9025    1.3800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9025   -1.9200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3315    0.5550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7440    1.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1565    0.5550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8710    0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8515   -1.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9065   -0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8515    1.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6585    1.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3190   -0.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1440   -0.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5565   -0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1440    0.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3190    0.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0054   -0.0090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 25  1  6  0  0  0
 17 20  2  0  0  0  0
 17 24  1  0  0  0  0
 18 19  1  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
M  END
> <DATABASE_ID>
DB07385

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(C)CN1C1=CC(=O)C2=C(C(CO)=C(N2C)C2=CC=CC=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H18N2O3/c1-11-9-21(11)14-8-15(23)18-16(19(14)24)13(10-22)17(20(18)2)12-6-4-3-5-7-12/h3-8,11,22H,9-10H2,1-2H3/t11-,21?/m1/s1

> <INCHI_KEY>
InChIKey=RQFCSAVLOHDQNB-ZIFPNCEFSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
34.89587118053365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
322.131742452

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H18N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(hydroxymethyl)-1-methyl-5-[(2R)-2-methylaziridin-1-yl]-2-phenyl-4,7-dihydro-1H-indole-4,7-dione

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
1.4225957909999996

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MASS>
322.3578

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.83953204214961

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.444528146377547

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3441020196445606

> <JCHEM_POLAR_SURFACE_AREA>
62.31

> <JCHEM_REFRACTIVITY>
93.68980000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(hydroxymethyl)-1-methyl-5-[(2R)-2-methylaziridin-1-yl]-2-phenylindole-4,7-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07385

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(HYDROXYMETHYL)-1-METHYL-5-(2-METHYLAZIRIDIN-1-YL)-2-PHENYL-1H-INDOLE-4,7-DIONE

$$$$