Mrv2304 12142317022D          

 29 30  0  0  0  0            999 V2000
   -0.9971   -0.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9983   -1.2757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2819   -0.0392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4319   -0.4527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1469   -0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4307   -1.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1446   -1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8608   -0.4548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1481    0.7836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5759   -0.0433    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2898   -0.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0048   -0.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5771    0.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2924    1.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0685    0.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5682    1.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0982    2.2552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3082    2.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6508    2.5163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7109   -0.0370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4260   -0.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1399   -0.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1408    0.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8538    1.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5667    0.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5682   -0.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8548   -0.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1434   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8596   -1.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  6  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 10 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 18 19  2  0  0  0  0
  1 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15797

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C[C@H](NC(=O)OCC1=CC=CC=C1)C(=O)N[C@@H](CC1CCNC1=O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H29N3O5/c1-14(2)10-18(24-21(28)29-13-15-6-4-3-5-7-15)20(27)23-17(12-25)11-16-8-9-22-19(16)26/h3-7,12,14,16-18H,8-11,13H2,1-2H3,(H,22,26)(H,23,27)(H,24,28)/t16?,17-,18-/m0/s1

> <INCHI_KEY>
QYENXTYKACLCGO-FQECFTEESA-N

> <FORMULA>
C21H29N3O5

> <MOLECULAR_WEIGHT>
403.479

> <EXACT_MASS>
403.210721046

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9858033378288875

> <JCHEM_AVERAGE_POLARIZABILITY>
42.87575237353616

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl N-[(1S)-3-methyl-1-{[(2S)-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]carbamoyl}butyl]carbamate

> <JCHEM_LOGP>
1.2759105906666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.546652350378146

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.677963632096658

> <JCHEM_PKA_STRONGEST_BASIC>
3.1261661952140543

> <JCHEM_POLAR_SURFACE_AREA>
113.60000000000001

> <JCHEM_REFRACTIVITY>
106.57510000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
benzyl N-[(1S)-3-methyl-1-{[(2S)-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]carbamoyl}butyl]carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15797

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
GC-373

$$$$