Mrv1652310211600042D          

 37 40  0  0  1  0            999 V2000
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   -0.5105   -2.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2938   -2.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3148   -2.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3269   -1.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9317   -1.0007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4614   -1.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6450   -0.5144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6450    1.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4493    1.1558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8073    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4493   -0.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9637   -0.9758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6323    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0448    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6323    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8698    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2823    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8698    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2823    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1073    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5198    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1073    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3448    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7573    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4614    2.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3269    2.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5105    3.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0943    3.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826    3.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0662    2.7048    0.0000 N   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
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  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
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8 18  1  0  0  0  0
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 17 20  1  1  0  0  0
 20 21  1  0  0  0  0
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 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
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 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 15 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12355

> <DATABASE_NAME>
drugbank

> <SMILES>
CNC1=CC(NC(=O)N[C@@H]2N=C(C3=CC=CC=N3)C3=CC=CC=C3N(CC(=O)C(C)(C)C)C2=O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H30N6O3/c1-28(2,3)23(35)17-34-22-14-6-5-12-20(22)24(21-13-7-8-15-30-21)32-25(26(34)36)33-27(37)31-19-11-9-10-18(16-19)29-4/h5-16,25,29H,17H2,1-4H3,(H2,31,33,37)/t25-/m0/s1

> <INCHI_KEY>
YDZYKNJZCVIKPP-VWLOTQADSA-N

> <FORMULA>
C28H30N6O3

> <MOLECULAR_WEIGHT>
498.587

> <EXACT_MASS>
498.23793885

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
52.731494366274724

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-(pyridin-2-yl)-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]-1-[3-(methylamino)phenyl]urea

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
4.051067272333335

> <ALOGPS_LOGS>
-5.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.342308945989018

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.244550713110428

> <JCHEM_PKA_STRONGEST_BASIC>
4.307700007135781

> <JCHEM_POLAR_SURFACE_AREA>
115.79

> <JCHEM_REFRACTIVITY>
143.4416

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-(pyridin-2-yl)-3H-1,4-benzodiazepin-3-yl]-1-[3-(methylamino)phenyl]urea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12355

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Netazepide

> <SYNONYMS>
Netazepide

$$$$