3GV
  Mrv0541 02241213102D          

 17 18  0  0  0  0            999 V2000
    1.1034    1.1401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3188    0.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3487    1.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0638    0.1006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7612    0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0161    0.8852    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8007    1.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9722    1.9471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4138    0.5881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5488   -0.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3692   -0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7048    0.2730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8542   -1.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5186   -1.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981   -1.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2132   -1.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1074    1.4619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  2  4  1  0  0  0  0
  3  2  1  0  0  0  0
  4 10  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  1  0  0  0  0
  6 17  1  6  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  9  7  2  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 12 11  1  0  0  0  0
 13 14  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07057

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CN(C(=O)C1)C1=C(O)C=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H11NO4/c13-9-4-2-1-3-8(9)12-6-7(11(15)16)5-10(12)14/h1-4,7,13H,5-6H2,(H,15,16)/t7-/m0/s1

> <INCHI_KEY>
FPQOSKXLHCTVED-ZETCQYMHSA-N

> <FORMULA>
C11H11NO4

> <MOLECULAR_WEIGHT>
221.2093

> <EXACT_MASS>
221.068807845

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0179720343670462

> <JCHEM_AVERAGE_POLARIZABILITY>
21.433787533988426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-1-(2-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid

> <ALOGPS_LOGP>
0.72

> <JCHEM_LOGP>
0.3771118676666665

> <ALOGPS_LOGS>
-1.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.72169212271603

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.816629173375312

> <JCHEM_PKA_STRONGEST_BASIC>
-4.197257386656197

> <JCHEM_POLAR_SURFACE_AREA>
77.84

> <JCHEM_REFRACTIVITY>
54.99900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07057

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3S)-1-(2-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid

$$$$