995
  Mrv0541 02241213202D          

 32 32  0  0  0  0            999 V2000
   -2.3244    1.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9119    1.1276    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1494    1.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9119    2.5565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6343    1.1746    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4190    1.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4190    2.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6343    2.5095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3244    0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9119   -0.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0869    1.1276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6744    0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1506    0.4131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5631    1.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3881    1.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1506    1.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5631   -0.3013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3881   -0.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8006   -1.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6256   -1.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381   -1.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8631   -1.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6256   -2.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8006    0.4131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0869   -0.3013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3244   -1.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9119   -1.7303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3244   -2.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9119   -3.1592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1494   -2.4448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4959    1.1276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1414    0.9188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  6  0  0  0
  2 31  1  6  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 13 17  1  1  0  0  0
 13 32  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07299

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CCCNC(N)N)(NC(=O)[C@@]([H])(NC(=O)CCC(C)C)C(C)C)C(=O)C1=NC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C20H36N6O3S/c1-12(2)7-8-15(27)26-16(13(3)4)18(29)25-14(6-5-9-24-20(21)22)17(28)19-23-10-11-30-19/h10-14,16,20,24H,5-9,21-22H2,1-4H3,(H,25,29)(H,26,27)/t14-,16-/m0/s1

> <INCHI_KEY>
ZXELQWLUDMEUHS-HOCLYGCPSA-N

> <FORMULA>
C20H36N6O3S

> <MOLECULAR_WEIGHT>
440.603

> <EXACT_MASS>
440.256959738

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.3223420789549878

> <JCHEM_AVERAGE_POLARIZABILITY>
48.111538185020805

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(1S)-1-{[(2S)-5-[(diaminomethyl)amino]-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamoyl}-2-methylpropyl]-4-methylpentanamide

> <ALOGPS_LOGP>
0.27

> <JCHEM_LOGP>
1.2333670896666655

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.674331249792049

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.079550552863251

> <JCHEM_PKA_STRONGEST_BASIC>
6.691886972494735

> <JCHEM_POLAR_SURFACE_AREA>
152.23

> <JCHEM_REFRACTIVITY>
116.73859999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07299

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-METHYL-PENTANOIC ACID {1-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYLCARBAMOYL]-2-METHYL-PROPYL}-AMIDE

$$$$