Mrv1909 09142222592D          

 30 29  0  0  1  0            999 V2000
    7.8100    0.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0400    0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3984    0.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9117    1.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5533    2.0429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4250    2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6551    3.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0134    2.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5267    3.9692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3233    1.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4516    0.9316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9649    2.2652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7348    1.9688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8631    1.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6331    0.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2747    1.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7614    0.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3764    2.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2481    3.3024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1464    2.1911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7880    2.7097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5579    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1995    2.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9695    2.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6111    3.1542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3810    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0226    3.3765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5093    2.0429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6597    3.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3013    4.0433    0.0000 O   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
  5  4  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 20  1  6  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  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 21 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
> <DATABASE_ID>
DB16961

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H38N6O4/c1-12(2)9-16(24-14(5)28)19(30)26-17(10-13(3)4)18(29)25-15(11-27)7-6-8-23-20(21)22/h11-13,15-17H,6-10H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)(H4,21,22,23)/t15-,16-,17-/m0/s1

> <INCHI_KEY>
GDBQQVLCIARPGH-ULQDDVLXSA-N

> <FORMULA>
C20H38N6O4

> <MOLECULAR_WEIGHT>
426.562

> <EXACT_MASS>
426.295453728

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999817284169662

> <JCHEM_AVERAGE_POLARIZABILITY>
47.10827036977739

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(1S)-1-{[(2S)-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl}-3-methylbutyl]-2-acetamido-4-methylpentanamide

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
-0.7742739944772

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.102950869394029

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.491961691486416

> <JCHEM_PKA_STRONGEST_BASIC>
11.900519604951558

> <JCHEM_POLAR_SURFACE_AREA>
166.27

> <JCHEM_REFRACTIVITY>
124.38349999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16961

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Leupeptin

> <SYNONYMS>
Acetyl-l-leucyl-l-leucyl-l-argininal; Acetyl-leucyl-leucyl-argininal; L-leucinamide, n-acetyl-l-leucyl-n-((1s)-4-((aminoiminomethyl)amino)-1-formylbutyl)-; L-leucinamide, n-acetyl-l-leucyl-n-(4-((aminoiminomethyl)amino)-1-formylbutyl)-, (s)-; Leupeptins

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