786
  Mrv0541 02231215002D          

 23 22  0  0  1  0            999 V2000
    6.6515    0.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -2.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.3159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.3159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.0784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2224    0.3341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2224    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.0784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0791   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18  1  1  6  0  0  0
  2 14  2  0  0  0  0
  3 19  2  0  0  0  0
  4 22  2  0  0  0  0
  5  8  1  0  0  0  0
 10  6  1  6  0  0  0
  6 14  1  0  0  0  0
  7 19  1  0  0  0  0
  7 23  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  6  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00786

> <DATABASE_NAME>
drugbank

> <SMILES>
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/t9-,10+,11-/m1/s1

> <INCHI_KEY>
OCSMOTCMPXTDND-OUAUKWLOSA-N

> <FORMULA>
C15H29N3O5

> <MOLECULAR_WEIGHT>
331.4079

> <EXACT_MASS>
331.210721053

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.023903155942899223

> <JCHEM_AVERAGE_POLARIZABILITY>
35.03847727143529

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R)-N'-[(1S)-2,2-dimethyl-1-(methylcarbamoyl)propyl]-N,2-dihydroxy-3-(2-methylpropyl)butanediamide

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
-0.05891253833333343

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.671957963697658

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.611081960444062

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0115699280387733

> <JCHEM_POLAR_SURFACE_AREA>
127.76

> <JCHEM_REFRACTIVITY>
84.1971

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00786

> <SECONDARY_ACCESSION_NUMBERS>
APRD00559

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Marimastat

> <SYNONYMS>
Marimastat

$$$$