1933963
  -OEChem-10051721093D

 32 34  0     1  0  0  0  0  0999 V2000
   -0.7375   -2.0222    0.2849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0116    2.5367   -0.1116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8870    0.1520    1.5552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2138   -0.3797   -0.1973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7087    0.3009   -0.0194 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3459   -1.2935    0.2794 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6953    0.9036    0.0866 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1362   -0.6836    1.0129 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3776    0.8299    0.8808 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4477   -0.2998    0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2705   -1.0605   -1.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5101    0.4502   -1.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2160   -0.9215    0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1481    1.3640    0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9931    0.4462   -0.6763 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0247   -0.3510   -1.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1390    0.0282    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5386   -2.3343    0.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2065    1.8642    0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1148   -0.9791    2.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4774    1.2914    1.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6066   -0.2302    1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4038   -0.4955    0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3217   -1.3723   -1.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0702   -1.6091   -1.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4251    0.6316   -1.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6907    0.9578   -1.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1514    1.5058   -0.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9259   -0.1134   -2.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1577   -0.1163   -2.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0342   -1.4323   -1.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6534   -0.1239    2.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 14  2  0  0  0  0
  3 17  1  0  0  0  0
  3 32  1  0  0  0  0
  4 17  2  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  0  0  0  0
  9 14  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07823

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/REFMTLIXGKZVDF-VRGHQRLXSA-N/SDF?record_type=3d

> <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

$$$$