5288600
  Mrv0541 02231216402D          

 23 25  0  0  0  0            999 V2000
    2.9054   -0.3115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3441    0.5110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662   -2.0390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4355    2.6382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -2.7030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -1.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9458    0.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159   -0.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -2.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1616    0.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5599    0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9915    1.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3898    1.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6056    1.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0980   -0.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9581    1.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0495    3.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 21  1  0  0  0  0
  2 14  1  0  0  0  0
  2 22  1  0  0  0  0
  3 11  2  0  0  0  0
  4 20  1  0  0  0  0
  4 23  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8 15  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03083

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(OC)=C(\C=C2\C(=O)NC3=CC=CC=C23)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H17NO4/c1-21-11-8-16(22-2)14(17(9-11)23-3)10-13-12-6-4-5-7-15(12)19-18(13)20/h4-10H,1-3H3,(H,19,20)/b13-10+

> <INCHI_KEY>
JBJYTZXCZDNOJW-JLHYYAGUSA-N

> <FORMULA>
C18H17NO4

> <MOLECULAR_WEIGHT>
311.3319

> <EXACT_MASS>
311.115758037

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.943515868979452e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
32.568122631924986

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E)-3-[(2,4,6-trimethoxyphenyl)methylidene]-2,3-dihydro-1H-indol-2-one

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
2.7922163400000004

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.305934710298226

> <JCHEM_PKA_STRONGEST_BASIC>
-2.047392858741222

> <JCHEM_POLAR_SURFACE_AREA>
56.790000000000006

> <JCHEM_REFRACTIVITY>
89.1209

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03083

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01830

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
IC261

$$$$