LK5
  Mrv0541 02241213522D          

 26 27  0  0  0  0            999 V2000
   -3.9748   -0.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2603    0.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5458   -0.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8314    0.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1169   -0.3547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4024    0.0578    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4024    0.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3121    1.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0265    0.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0265    0.0578    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3121   -0.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4836   -1.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0684   -1.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1865   -2.5594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8754   -1.6032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041   -1.2479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6396   -0.4942    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4466   -0.3227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9986   -0.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8056   -0.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7015    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5085    0.6335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9081    0.3498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4466    0.4635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1179   -0.1593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2279    0.2187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  6  0  0  0
 11 12  2  0  0  0  0
 12 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 25  1  6  0  0  0
 18 21  1  0  0  0  0
 18 19  1  1  0  0  0
 18 26  1  1  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08109

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](CC)(C=O)[C@@]1([H])NC(C(O)=O)=C2[C@@]1([H])CCC[C@@]2([H])OCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C17H27NO4/c1-3-5-9-22-13-8-6-7-12-14(13)16(17(20)21)18-15(12)11(4-2)10-19/h10-13,15,18H,3-9H2,1-2H3,(H,20,21)/t11-,12+,13+,15+/m0/s1

> <INCHI_KEY>
WRBRCIHZCYLBFW-KYEXWDHISA-N

> <FORMULA>
C17H27NO4

> <MOLECULAR_WEIGHT>
309.4006

> <EXACT_MASS>
309.194008357

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0019488118910593322

> <JCHEM_AVERAGE_POLARIZABILITY>
34.63144860582554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,4R,7aR)-4-butoxy-1-[(2R)-1-oxobutan-2-yl]-2,4,5,6,7,7a-hexahydro-1H-isoindole-3-carboxylic acid

> <ALOGPS_LOGP>
2.45

> <JCHEM_LOGP>
2.096452987999999

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.559718681676685

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.765085993312085

> <JCHEM_PKA_STRONGEST_BASIC>
1.8082578324326584

> <JCHEM_POLAR_SURFACE_AREA>
75.63

> <JCHEM_REFRACTIVITY>
84.6308

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08109

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1S,4R,7AR)-4-BUTOXY-1-[(1R)-1-FORMYLPROPYL]-2,4,5,6,7,7A-HEXAHYDRO-1H-ISOINDOLE-3-CARBOXYLIC ACID

$$$$