39Z
  Mrv0541 02241213092D          

 19 21  0  0  0  0            999 V2000
   -2.3599   -0.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8750   -1.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0903   -0.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0903   -1.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3759   -1.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3386   -1.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3386   -0.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3759   -0.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1299   -2.4369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9369   -2.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5779   -3.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1849   -0.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8750   -0.3174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0531   -1.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7494   -3.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0349   -4.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4218   -3.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7574   -2.9638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5206   -2.0030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1  2  1  0  0  0  0
  1 12  2  0  0  0  0
  2  4  2  0  0  0  0
  2  9  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
  9 19  1  1  0  0  0
 11 18  1  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07033

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](C)(C1=CC=CN1)C1=C2C=C(O)C=CC2=NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H12N2O2/c1-8(11-3-2-6-15-11)13-10-7-9(17)4-5-12(10)16-14(13)18/h2-8,15,17H,1H3/t8-/m0/s1

> <INCHI_KEY>
VWQVBIPGKIAUGA-QMMMGPOBSA-N

> <FORMULA>
C14H12N2O2

> <MOLECULAR_WEIGHT>
240.2573

> <EXACT_MASS>
240.089877638

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.003885513982723894

> <JCHEM_AVERAGE_POLARIZABILITY>
25.07028471211753

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-3-[(1R)-1-(1H-pyrrol-2-yl)ethyl]-2H-indol-2-one

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
1.286081164333333

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.505952277804116

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.408828870889543

> <JCHEM_PKA_STRONGEST_BASIC>
0.4539030551404686

> <JCHEM_POLAR_SURFACE_AREA>
65.44999999999999

> <JCHEM_REFRACTIVITY>
71.1374

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07033

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-HYDROXY-3-[(1R)-1-(1H-PYRROL-2-YL)ETHYL]-2H-INDOL-2-ONE

$$$$