TYP
  Mrv0541 02231217442D          

 21 23  0  0  0  0            999 V2000
   -0.0748    0.4300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0748   -0.3950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7893   -0.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7893   -1.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6397   -0.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3541   -0.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3541    0.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0686    0.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7831   -0.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0686   -0.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7831    0.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4975    0.8425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5038   -0.3950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5038    0.4300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7893    0.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7893    1.6675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2884    0.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7733    0.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2884   -0.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4309   -0.1031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5648    1.0107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  1  0  0  0
  2 20  1  6  0  0  0
  3  4  2  0  0  0  0
  3 13  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 21  1  6  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04520

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CCCN1C(=O)[C@]([H])(CC1=CC=C(O)C=C1)NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H16N2O3/c17-10-5-3-9(4-6-10)8-11-14(19)16-7-1-2-12(16)13(18)15-11/h3-6,11-12,17H,1-2,7-8H2,(H,15,18)/t11-,12-/m0/s1

> <INCHI_KEY>
LSGOTAXPWMCUCK-RYUDHWBXSA-N

> <FORMULA>
C14H16N2O3

> <MOLECULAR_WEIGHT>
260.2884

> <EXACT_MASS>
260.116092388

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0032709489362055225

> <JCHEM_AVERAGE_POLARIZABILITY>
26.77161441378754

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,8aS)-3-[(4-hydroxyphenyl)methyl]-octahydropyrrolo[1,2-a]pyrazine-1,4-dione

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
0.5523886290000003

> <ALOGPS_LOGS>
-1.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.36828125993004

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.489836669811092

> <JCHEM_PKA_STRONGEST_BASIC>
-4.0429313376323375

> <JCHEM_POLAR_SURFACE_AREA>
69.64

> <JCHEM_REFRACTIVITY>
68.88380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04520

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03139

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3s,8ar)-3-(4-Hydroxybenzyl)Hexahydropyrrolo[1,2-a]Pyrazine-1,4-Dione

$$$$