Mrv0541 09041316132D          

 38 39  0  0  0  0            999 V2000
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   10.1463   -3.8225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7175   -6.2973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0029   -5.0599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4319   -5.0599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0029   -4.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4319   -4.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7175   -5.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2885   -5.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7175   -2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4321   -2.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4321   -1.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7175   -1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0031   -1.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0031   -2.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7175   -3.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9549   -3.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1465   -1.3476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1644   -3.2110    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5768   -3.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5768   -2.4965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3394   -3.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1644   -4.6400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4019   -3.9255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1644   -1.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5144   -3.2110    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.5768   -5.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5768   -1.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3394   -1.7821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1644   -6.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1644   -0.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5768   -6.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3394   -6.0690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5768    0.3614    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1644    1.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4019    0.3614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5768    1.7904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3394    1.0759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 16 10  1  0  0  0  0
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 16  6  1  0  0  0  0
 16 17  1  0  0  0  0
 12 18  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  6  0  0  0
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 20 23  1  0  0  0  0
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 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
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 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  2  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  1  0  0  0
 35 37  1  0  0  0  0
 35 38  2  0  0  0  0
 10 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01215

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C(=O)NC(=O)C(C)(C1=O)C1(CCCC(=O)C1)SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H31N5O10S/c1-21(18(35)26-20(37)27(2)19(21)36)22(7-3-4-11(28)8-22)38-10-13(16(32)24-9-15(30)31)25-14(29)6-5-12(23)17(33)34/h12-13H,3-10,23H2,1-2H3,(H,24,32)(H,25,29)(H,30,31)(H,33,34)(H,26,35,37)/t12-,13-,21?,22?/m0/s1

> <INCHI_KEY>
KOIDTVHMKHPOSM-CVXASFDDSA-N

> <FORMULA>
C22H31N5O10S

> <MOLECULAR_WEIGHT>
557.574

> <EXACT_MASS>
557.179162927

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.275457745776687

> <JCHEM_AVERAGE_POLARIZABILITY>
53.44439663935094

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-{[1-(1,5-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)-3-oxocyclohexyl]sulfanyl}ethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-0.99

> <JCHEM_LOGP>
-4.830977751597169

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.6314076543820177

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8037031136690127

> <JCHEM_PKA_STRONGEST_BASIC>
9.316987868817312

> <JCHEM_POLAR_SURFACE_AREA>
242.36999999999998

> <JCHEM_REFRACTIVITY>
128.76509999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01215

> <NAME>
Hexobarbital glutathione conjugate derivative

$$$$