340
  Mrv0541 02231217042D          

 23 25  0  0  0  0            999 V2000
    2.0254   -1.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3110   -1.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5965   -1.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5965   -0.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3110   -0.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0254   -0.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1881   -1.7890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6731   -1.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1881   -0.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3110    0.5284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3110   -2.7716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4431   -2.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4431    0.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2500    0.5020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5050    1.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3120    1.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5669    2.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0149    2.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079    2.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9530    1.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4981   -1.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7399   -0.2966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7399    0.5284    0.0000 C   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 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 21  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03626

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(=O)C2=C(C(COC3=CC=CC=C3)=C(C)N2C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H17NO4/c1-11-13(10-23-12-7-5-4-6-8-12)16-17(19(11)2)14(20)9-15(22-3)18(16)21/h4-9H,10H2,1-3H3

> <INCHI_KEY>
JRPJCFILHCLEJI-UHFFFAOYSA-N

> <FORMULA>
C18H17NO4

> <MOLECULAR_WEIGHT>
311.3319

> <EXACT_MASS>
311.115758037

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.125471277049884e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
33.164245673609784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methoxy-1,2-dimethyl-3-(phenoxymethyl)-4,7-dihydro-1H-indole-4,7-dione

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
2.0784121353333336

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.60090237169854

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
88.6603

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03626

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00154

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Methoxy-1,2-Dimethyl-3-(Phenoxymethyl)Indole-4,7-Dione

$$$$