Mrv1652310201623542D          

 45 49  0  0  1  0            999 V2000
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    0.0943   -2.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893   -3.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5105   -2.3662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2988   -2.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4824   -3.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2708   -3.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8755   -3.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6920   -2.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9036   -2.0482    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4493    1.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9637    1.8008    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7573    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7573    1.8414    0.0000 O   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 C   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
  4  5  1  0  0  0  0
  5  6  2  0  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
  5 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  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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 24 25  1  0  0  0  0
 14 25  1  0  0  0  0
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 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 21 40  1  0  0  0  0
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 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 40 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12309

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)N(C(=O)CN1C2=CC=CC=C2N(C2=CC=CC=C2)C(=O)[C@@H](NC(=O)NC2=CC=CC(=C2)C(O)=O)C1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H31N5O6/c1-22(2)38(25-14-5-3-6-15-25)29(40)21-37-27-18-9-10-19-28(27)39(26-16-7-4-8-17-26)32(42)30(31(37)41)36-34(45)35-24-13-11-12-23(20-24)33(43)44/h3-20,22,30H,21H2,1-2H3,(H,43,44)(H2,35,36,45)/t30-/m0/s1

> <INCHI_KEY>
CABBMMXFOOZVMS-PMERELPUSA-N

> <FORMULA>
C34H31N5O6

> <MOLECULAR_WEIGHT>
605.651

> <EXACT_MASS>
605.227433738

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
61.49336508814907

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-({[(3S)-2,4-dioxo-1-phenyl-5-{[phenyl(propan-2-yl)carbamoyl]methyl}-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-3-yl]carbamoyl}amino)benzoic acid

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
4.062153782333333

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.9488386590670563

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.773370183971948

> <JCHEM_PKA_STRONGEST_BASIC>
-4.391846912247898

> <JCHEM_POLAR_SURFACE_AREA>
139.35999999999999

> <JCHEM_REFRACTIVITY>
166.96649999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-({[(3S)-1-{[isopropyl(phenyl)carbamoyl]methyl}-2,4-dioxo-5-phenyl-3H-1,5-benzodiazepin-3-yl]carbamoyl}amino)benzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12309

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
GI-181771X

$$$$