Mrv0541 07221312512D          

 25 26  0  0  0  0            999 V2000
   -1.2375    1.2081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9520    0.7955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9520   -0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    0.7955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2375    2.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664    1.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3348    0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493    1.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809   -0.0295    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0483    0.4555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7158   -0.0295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2991    0.5539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0315   -0.7917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8494   -0.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1651   -1.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3516   -0.2448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5293   -1.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3348   -0.0295    0.0000 O   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
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  1  0  0  0
  2  8  1  1  0  0  0
  6  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 14  1  0  0  0  0
 15 14  1  1  0  0  0
 16 15  1  0  0  0  0
 16 17  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 19 23  1  1  0  0  0
 10 24  1  0  0  0  0
 12 25  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00912

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(O[C@H]1CC1CC[C@@H](C\C(C)=C\C(O)=O)[C@H](O)[C@@H]1O)[C@@H](C)C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C18H30O6/c1-9(7-15(20)21)6-12-4-5-13(17(23)16(12)22)8-14-18(24-14)10(2)11(3)19/h7,10-14,16-19,22-23H,4-6,8H2,1-3H3,(H,20,21)/b9-7+/t10-,11?,12-,13?,14-,16-,17+,18-/m0/s1

> <INCHI_KEY>
MUWNEQMGMLXEFO-CXSJRMNRSA-N

> <FORMULA>
C18H30O6

> <MOLECULAR_WEIGHT>
342.4272

> <EXACT_MASS>
342.204238692

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9971917251143335

> <JCHEM_AVERAGE_POLARIZABILITY>
37.393812951671464

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-4-[(1S,2S,3R)-2,3-dihydroxy-4-{[(2S,3S)-3-[(2S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl}cyclohexyl]-3-methylbut-2-enoic acid

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
1.0551665596666666

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.635497570725514

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.449699613777131

> <JCHEM_PKA_STRONGEST_BASIC>
-2.714766833654389

> <JCHEM_POLAR_SURFACE_AREA>
110.52000000000001

> <JCHEM_REFRACTIVITY>
89.06909999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00912

> <NAME>
Monic acid

$$$$