Mrv0541 09041316272D          

 30 32  0  0  0  0            999 V2000
    1.6500    0.1658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.1658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.0717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8415    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7291    1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166    2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8153    3.6657    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2026    2.9371    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9908    3.6945    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7653    2.2376    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1526    1.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5536    2.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2525    4.3653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0271    2.9084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6035    4.4229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7154    0.8095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9771    1.4804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9408    2.2664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7291    3.0237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3 14  2  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 17 30  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 21 22  1  1  0  0  0
 23 20  1  0  0  0  0
 18 24  1  1  0  0  0
 19 25  1  6  0  0  0
 20 26  1  6  0  0  0
 27 22  2  0  0  0  0
 28 22  1  0  0  0  0
 29 21  1  0  0  0  0
 29 23  1  0  0  0  0
 30 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01218

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1(C(=O)NC(=O)NC1=O)C1=CC=C(OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H20N2O10/c1-2-18(15(26)19-17(28)20-16(18)27)7-3-5-8(6-4-7)29-14-11(23)9(21)10(22)12(30-14)13(24)25/h3-6,9-12,14,21-23H,2H2,1H3,(H,24,25)(H2,19,20,26,27,28)/t9-,10-,11+,12-,14?/m0/s1

> <INCHI_KEY>
RQTUXVFRLKPUJG-ZAOAHOKWSA-N

> <FORMULA>
C18H20N2O10

> <MOLECULAR_WEIGHT>
424.3588

> <EXACT_MASS>
424.11179487

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.4221081432305167

> <JCHEM_AVERAGE_POLARIZABILITY>
39.25129054501519

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-[4-(5-ethyl-2,4,6-trioxo-1,3-diazinan-5-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.33

> <JCHEM_LOGP>
-0.8450287489999999

> <ALOGPS_LOGS>
-1.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.136762219843398

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2227854510984475

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686826761377087

> <JCHEM_POLAR_SURFACE_AREA>
191.71999999999997

> <JCHEM_REFRACTIVITY>
93.73899999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01218

> <NAME>
Phenobarbital O-glucuronide

$$$$