Mrv1652306131722012D          

 34 34  0  0  1  0            999 V2000
    1.2801   -4.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2801   -4.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -5.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946   -5.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946   -6.2179    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2801   -6.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2801   -7.4554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -6.2179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1488   -6.6304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8633   -6.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8633   -5.3929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5778   -6.6304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2922   -6.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1488   -7.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9738   -7.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6762   -7.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1488   -8.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7091   -6.6304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4235   -6.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4235   -5.3929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1380   -6.6304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8525   -6.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5670   -6.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2814   -6.2179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3677   -5.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7546   -4.8454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1746   -5.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5871   -5.9404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0351   -6.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2066   -7.3605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4076   -6.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0970   -4.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8370   -4.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1380   -7.4554    0.0000 S   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
  5 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  2  0  0  0  0
 28 31  1  0  0  0  0
 27 32  1  0  0  0  0
 27 33  1  0  0  0  0
 21 34  1  6  0  0  0
M  END
> <DATABASE_ID>
DB06573

> <DATABASE_NAME>
drugbank

> <SMILES>
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](S)CCN1C(=O)N(C)C(C)(C)C1=O)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C23H41N5O5S/c1-13(2)12-14(17(29)26-16(19(31)24-8)22(3,4)5)25-18(30)15(34)10-11-28-20(32)23(6,7)27(9)21(28)33/h13-16,34H,10-12H2,1-9H3,(H,24,31)(H,25,30)(H,26,29)/t14-,15-,16+/m0/s1

> <INCHI_KEY>
GTXSRFUZSLTDFX-HRCADAONSA-N

> <FORMULA>
C23H41N5O5S

> <MOLECULAR_WEIGHT>
499.67

> <EXACT_MASS>
499.282840614

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
54.519134275516336

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(1S)-2,2-dimethyl-1-(methylcarbamoyl)propyl]-4-methyl-2-[(2S)-2-sulfanyl-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamido]pentanamide

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
0.9655742673333345

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.329263381504923

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.307313998388631

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5687569447780207

> <JCHEM_POLAR_SURFACE_AREA>
127.92000000000002

> <JCHEM_REFRACTIVITY>
131.54229999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rebimastat

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06573

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Rebimastat

> <SYNONYMS>
Rebimastat

$$$$