43A
  Mrv0541 02241213112D          

 25 28  0  0  0  0            999 V2000
    3.0691   -1.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3546   -1.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6401   -1.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6401   -0.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3546   -0.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0691   -0.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7835   -1.6786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3546   -2.5036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6401   -2.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9256   -0.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2112   -0.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5033   -0.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5033    0.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2112    1.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9256    0.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2879   -0.2835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7728    0.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2879    1.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5978    0.3839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5429    1.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3498    2.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9629    1.4555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6774    1.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5059    2.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6854    2.7612    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
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07078

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(=CC=C1O)C1=CC2=C(C=C1)\C(=C\C1=CC=CN1)C(=O)N2

> <INCHI_IDENTIFIER>
InChI=1S/C20H16N2O3/c1-25-19-10-13(5-7-18(19)23)12-4-6-15-16(11-14-3-2-8-21-14)20(24)22-17(15)9-12/h2-11,21,23H,1H3,(H,22,24)/b16-11-

> <INCHI_KEY>
AYSXURJZVXBSRV-WJDWOHSUSA-N

> <FORMULA>
C20H16N2O3

> <MOLECULAR_WEIGHT>
332.3526

> <EXACT_MASS>
332.116092388

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0015627634849530976

> <JCHEM_AVERAGE_POLARIZABILITY>
36.55257968939918

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3Z)-6-(4-hydroxy-3-methoxyphenyl)-3-[(1H-pyrrol-2-yl)methylidene]-2,3-dihydro-1H-indol-2-one

> <ALOGPS_LOGP>
3.49

> <JCHEM_LOGP>
3.4511041479999993

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.216487752795482

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.823448883017923

> <JCHEM_PKA_STRONGEST_BASIC>
-2.072173116681369

> <JCHEM_POLAR_SURFACE_AREA>
74.35

> <JCHEM_REFRACTIVITY>
97.94790000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07078

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3Z)-6-(4-HYDROXY-3-METHOXYPHENYL)-3-(1H-PYRROL-2-YLMETHYLENE)-1,3-DIHYDRO-2H-INDOL-2-ONE

$$$$