73V
  Mrv0541 02241213172D          

 39 41  0  0  0  0            999 V2000
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   -5.2404   -2.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4154   -2.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0029   -2.1775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3282    3.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0733    4.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6253    5.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4323    5.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6872    4.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1352    3.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7762    3.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7654   -0.6380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0509   -1.0505    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2259   -1.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8134   -1.7650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7654   -1.4630    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1779   -2.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7654   -2.8919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8134   -0.3360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0116   -0.3360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4241    0.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0116    1.0929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4241   -1.0505    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2491   -1.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0116   -1.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6616   -1.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2491    0.3785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7340    1.0459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4791    1.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0311    2.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6721    2.0020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5186    0.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5186   -0.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7340   -0.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8998   -0.4865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3294   -1.3119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2804    0.1697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7161   -0.5448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1573    1.1372    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 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
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 13 35  1  1  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 16 17  1  1  0  0  0
 16 36  1  6  0  0  0
 17 18  2  0  0  0  0
 20 19  1  6  0  0  0
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 20 23  1  0  0  0  0
 20 37  1  1  0  0  0
 21 22  2  0  0  0  0
 21 27  1  0  0  0  0
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 23 25  1  1  0  0  0
 23 38  1  1  0  0  0
 24 26  1  0  0  0  0
 27 28  1  0  0  0  0
 27 34  1  0  0  0  0
 28 29  1  6  0  0  0
 28 32  1  0  0  0  0
 28 39  1  1  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07219

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](C)(CC)[C@]([H])(NC(=O)[C@@]1([H])O[C@]1([H])C(=O)NCCC)C(=O)N1CCC[C@@]1([H])C(=O)OCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H35N3O6/c1-4-13-26-22(29)20-21(34-20)23(30)27-19(16(3)5-2)24(31)28-14-9-12-18(28)25(32)33-15-17-10-7-6-8-11-17/h6-8,10-11,16,18-21H,4-5,9,12-15H2,1-3H3,(H,26,29)(H,27,30)/t16-,18-,19-,20-,21-/m0/s1

> <INCHI_KEY>
OMQNYWZURFTFHE-MQBSTWLZSA-N

> <FORMULA>
C25H35N3O6

> <MOLECULAR_WEIGHT>
473.5619

> <EXACT_MASS>
473.252585867

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.183124287242835e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
50.97357510505667

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl (2S)-1-[(2S,3S)-3-methyl-2-{[(2S,3S)-3-(propylcarbamoyl)oxiran-2-yl]formamido}pentanoyl]pyrrolidine-2-carboxylate

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
2.031026128

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.262407077315723

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.147247337601804

> <JCHEM_PKA_STRONGEST_BASIC>
-3.329040979047267

> <JCHEM_POLAR_SURFACE_AREA>
117.33999999999997

> <JCHEM_REFRACTIVITY>
123.957

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07219

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
BENZYL N-({(2S,3S)-3-[(PROPYLAMINO)CARBONYL]OXIRAN-2-YL}CARBONYL)-L-ISOLEUCYL-L-PROLINATE

$$$$