Mrv1909 11191903292D          

 44 46  0  0  0  0            999 V2000
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    0.0000   -0.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1417    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1458    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7124    0.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7124    1.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7124    2.6667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4250   -0.2125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8625   -0.2125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5750    0.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2875   -0.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583   -0.2125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7124    2.6667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1417    1.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1458    1.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5750    1.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2875   -1.0375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4250   -1.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5750    0.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2875   -1.0375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292    1.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2875   -0.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4250    2.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0000    0.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5750    1.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2875    1.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2875    1.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1250   -1.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2875    2.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0000    1.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2875    2.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    1.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8707   -2.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0625   -1.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7125    1.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7125    1.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9958    2.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7125    2.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7125    2.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  4  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7  2  1  0  0  0  0
  1  8  1  1  0  0  0
  9  1  1  0  0  0  0
 10  3  2  0  0  0  0
 11  7  1  0  0  0  0
 12  5  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15  6  1  0  0  0  0
 16 27  1  0  0  0  0
 17  2  2  0  0  0  0
 18  5  2  0  0  0  0
 19  6  2  0  0  0  0
 13 20  1  6  0  0  0
 21 14  2  0  0  0  0
 11 22  1  6  0  0  0
 23 15  1  0  0  0  0
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 25  8  1  0  0  0  0
 26 23  1  0  0  0  0
 27 25  1  0  0  0  0
 28 14  1  0  0  0  0
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 31 29  1  0  0  0  0
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 34 30  1  0  0  0  0
 35 31  1  0  0  0  0
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 40 33  1  0  0  0  0
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 42 35  2  0  0  0  0
 43 41  2  0  0  0  0
 44 39  1  0  0  0  0
  3 16  1  0  0  0  0
 40 44  2  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01683

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O)C1CCNC(=N)N1)C(=O)N[C@@H](CC1=CC=CC=C1)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H41N7O6/c1-19(2)15-24(27(40)34-22(18-39)16-20-9-5-3-6-10-20)35-28(41)26(23-13-14-33-30(32)36-23)38-31(44)37-25(29(42)43)17-21-11-7-4-8-12-21/h3-12,18-19,22-26H,13-17H2,1-2H3,(H,34,40)(H,35,41)(H,42,43)(H3,32,33,36)(H2,37,38,44)/t22-,23?,24-,25-,26-/m0/s1

> <INCHI_KEY>
MRXDGVXSWIXTQL-HYHFHBMOSA-N

> <FORMULA>
C31H41N7O6

> <MOLECULAR_WEIGHT>
607.712

> <EXACT_MASS>
607.311832068

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
61.908541137517645

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-({[(S)-(2-imino-1,3-diazinan-4-yl)({[(1S)-3-methyl-1-{[(2S)-1-oxo-3-phenylpropan-2-yl]carbamoyl}butyl]carbamoyl})methyl]carbamoyl}amino)-3-phenylpropanoic acid

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
-0.3946911693796881

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.279097617043526

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.410413790013015

> <JCHEM_PKA_STRONGEST_BASIC>
10.99389093308113

> <JCHEM_POLAR_SURFACE_AREA>
201.60999999999996

> <JCHEM_REFRACTIVITY>
171.9309999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(hydroxymercury)benzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01683

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00915

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Chymostatin

$$$$