GF1
  Mrv0541 02241213402D          

 22 24  0  0  0  0            999 V2000
   -1.1100   -1.4419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5072   -0.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6085   -0.0599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3304    0.3394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3456    1.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0675    1.5635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6388    1.5898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0372   -0.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3028   -1.0353    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7021   -0.3134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1389    0.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2955    1.0995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0783   -0.6450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8088   -1.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1039   -0.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1484    0.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3084    0.0754    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8302    0.6406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829   -1.6137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7747    0.2660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0775   -1.2289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4969    0.6281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  9  1  0  0  0  0
  3  2  1  0  0  0  0
  3 11  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  6  0  0  0
  5  6  1  0  0  0  0
  7  5  2  0  0  0  0
  4  8  1  6  0  0  0
  9 19  1  1  0  0  0
 10  9  1  0  0  0  0
 10 20  1  1  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13  9  1  0  0  0  0
 13 16  1  0  0  0  0
 13 21  1  1  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 15 17  1  0  0  0  0
 17 10  1  0  0  0  0
 17 16  1  0  0  0  0
 17 22  1  6  0  0  0
M  END
> <DATABASE_ID>
DB07823

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](C)(N1C(=O)[C@@]2([H])[C@@]3([H])CC[C@]([H])(C3)[C@@]2([H])C1=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H15NO4/c1-5(12(16)17)13-10(14)8-6-2-3-7(4-6)9(8)11(13)15/h5-9H,2-4H2,1H3,(H,16,17)/t5-,6-,7+,8-,9+/m0/s1

> <INCHI_KEY>
REFMTLIXGKZVDF-VRGHQRLXSA-N

> <FORMULA>
C12H15NO4

> <MOLECULAR_WEIGHT>
237.2518

> <EXACT_MASS>
237.100107973

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999479271389804

> <JCHEM_AVERAGE_POLARIZABILITY>
23.12477479578486

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.0^{2,6}]decan-4-yl]propanoic acid

> <ALOGPS_LOGP>
0.56

> <JCHEM_LOGP>
0.45407966433333335

> <ALOGPS_LOGS>
-1.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7168376481362126

> <JCHEM_PKA_STRONGEST_BASIC>
-6.1223464684769615

> <JCHEM_POLAR_SURFACE_AREA>
74.68

> <JCHEM_REFRACTIVITY>
56.99940000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07823

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-2-[(3aR,4R,7S,7aS)-1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl]propanoic acid

$$$$