Mrv0541 05041402042D          

 34 36  0  0  0  0            999 V2000
    1.2448   -8.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1842   -8.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663   -9.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283   -8.3262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626    2.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0572    1.7262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
 17  1  1  6  0  0  0
 17 13  1  1  0  0  0
 18  2  1  6  0  0  0
 18 14  1  1  0  0  0
 19  3  1  0  0  0  0
 19  4  1  0  0  0  0
 19 15  1  0  0  0  0
 20  5  1  0  0  0  0
 20  6  1  0  0  0  0
 20 16  1  0  0  0  0
 21 13  2  0  0  0  0
 22 13  1  0  0  0  0
 23 14  2  0  0  0  0
 24 14  1  0  0  0  0
 25 15  2  0  0  0  0
 26 16  2  0  0  0  0
 27  7  1  0  0  0  0
 27 17  1  0  0  0  0
 28  8  1  0  0  0  0
 28 17  1  0  0  0  0
 29  9  1  0  0  0  0
 29 18  1  0  0  0  0
 30 10  1  0  0  0  0
 30 18  1  0  0  0  0
 11 31  1  1  0  0  0
 31 15  1  0  0  0  0
 12 32  1  1  0  0  0
 32 16  1  0  0  0  0
 11 33  1  6  0  0  0
 12 34  1  6  0  0  0
M  END
> <DATABASE_ID>
DB07580

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CO[C@](C)(OC1)C(O)=O)OC(=O)N1CCN(CC1)C(=O)O[C@@]1([H])CO[C@](C)(OC1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H26N2O12/c1-17(13(21)22)27-7-11(8-28-17)31-15(25)19-3-5-20(6-4-19)16(26)32-12-9-29-18(2,14(23)24)30-10-12/h11-12H,3-10H2,1-2H3,(H,21,22)(H,23,24)/t11-,12-,17+,18+

> <INCHI_KEY>
GNQQJZKGGHOMBD-RDAHUFKRSA-N

> <FORMULA>
C18H26N2O12

> <MOLECULAR_WEIGHT>
462.4052

> <EXACT_MASS>
462.148574306

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9998745398102808

> <JCHEM_AVERAGE_POLARIZABILITY>
43.80585171024271

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2s,5s)-2-methyl-5-[4-({[(2s,5s)-2-carboxy-2-methyl-1,3-dioxan-5-yl]oxy}carbonyl)piperazine-1-carbonyloxy]-1,3-dioxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.88

> <JCHEM_LOGP>
0.03084729133333279

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.223475219985091

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6214153097314994

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8064555331876497

> <JCHEM_POLAR_SURFACE_AREA>
170.59999999999997

> <JCHEM_REFRACTIVITY>
99.39260000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.83e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07580

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
BIS-1,2-{[(Z)-2CARBOXY-2-METHYL-1,3-DIOXANE]-5-YLOXYCARBONYL}-PIPERAZINE

$$$$