Mrv0541 02231217472D          

 43 48  0  0  1  0            999 V2000
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    1.0985    0.7778    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7971    1.5457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0256    1.6074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096    2.2602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7448    2.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0779    2.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4358    2.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2585    2.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7233    2.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3653    3.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5426    3.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0254    2.3832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2685    3.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7074    3.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9506    4.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    5.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5851    4.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3419    4.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9031    3.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6326    5.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    6.1413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714    6.5625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3146    7.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8198    8.0110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946    8.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0830    8.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0953    7.6175    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6301    1.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3981    2.1234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5685    0.9993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2829    0.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2829   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6954   -0.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8704   -0.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8868    0.5346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0098   -0.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3648   -0.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877   -1.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8427   -2.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0747   -1.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0482   -1.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5968   -0.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  5 13  1  0  0  0  0
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 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
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 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
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 23 24  1  0  0  0  0
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 27 28  1  0  0  0  0
 24 28  1  0  0  0  0
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 29 31  1  0  0  0  0
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 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 35  1  0  0  0  0
 31 36  1  0  0  0  0
  2 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
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 38 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04609

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@@H]1[C@@H](O)[C@@H](CC2=CC=CC=C2)N(CC2=CC(=CC=C2)C(=O)NC2=NC=CS2)C(=O)N(CC2CC2)[C@@H]1CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H36N4O4S/c39-30-28(19-23-8-3-1-4-9-23)37(21-25-14-15-25)34(42)38(29(31(30)40)20-24-10-5-2-6-11-24)22-26-12-7-13-27(18-26)32(41)36-33-35-16-17-43-33/h1-13,16-18,25,28-31,39-40H,14-15,19-22H2,(H,35,36,41)/t28-,29-,30+,31+/m1/s1

> <INCHI_KEY>
HFLCERPZYCWLSZ-VKONIRKNSA-N

> <FORMULA>
C34H36N4O4S

> <MOLECULAR_WEIGHT>
596.739

> <EXACT_MASS>
596.24572635

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.2515959735752578e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
63.536460643303236

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(4R,5S,6S,7R)-4,7-dibenzyl-3-(cyclopropylmethyl)-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl}-N-(1,3-thiazol-2-yl)benzamide

> <ALOGPS_LOGP>
3.83

> <JCHEM_LOGP>
5.18445634

> <ALOGPS_LOGS>
-5.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.241365698694416

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.657024689712744

> <JCHEM_PKA_STRONGEST_BASIC>
0.014295756379485661

> <JCHEM_POLAR_SURFACE_AREA>
105.99999999999999

> <JCHEM_REFRACTIVITY>
167.53079999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04609

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
INHIBITOR Q8467 OF DUPONT MERCK

$$$$