Mrv1652310201622472D          

 36 38  0  0  1  0            999 V2000
    1.0147   -6.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9370   -5.9939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1869   -5.6504    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1093   -4.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7818   -4.3512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6408   -4.4857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3596   -4.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9669   -4.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6234   -3.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8039   -3.6769    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2455   -3.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5596   -3.2496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4922   -2.2824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2741   -2.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2655   -1.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4782   -0.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003   -1.6201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7226   -1.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7399   -0.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0342    0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0515    0.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7745    1.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4801    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4629   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142   -2.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142   -2.8576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -1.6201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431   -2.0326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1431   -2.8576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8576   -3.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -3.2701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576   -1.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576   -0.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720   -2.0326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4856   -6.1283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6095   -5.5159    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  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
 13 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 17 25  1  1  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  1  0  0  0
 28 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
  3 35  1  6  0  0  0
  2 36  1  6  0  0  0
M  END
> <DATABASE_ID>
DB11784

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@@]1(CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)O)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H37N5O6/c1-15(31)19(26)23(35)29-12-6-10-18(29)22(34)30-13-7-11-25(30,14-17-8-4-3-5-9-17)24(36)28-20(16(2)32)21(27)33/h3-5,8-9,15-16,18-20,31-32H,6-7,10-14,26H2,1-2H3,(H2,27,33)(H,28,36)/t15-,16-,18+,19+,20+,25-/m1/s1

> <INCHI_KEY>
DVBUEXCIEIAXPM-PJUQSVSOSA-N

> <FORMULA>
C25H37N5O6

> <MOLECULAR_WEIGHT>
503.6

> <EXACT_MASS>
503.274383931

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
51.232849462021804

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R)-2-{[(2R)-1-[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]-2-benzylpyrrolidin-2-yl]formamido}-3-hydroxybutanamide

> <ALOGPS_LOGP>
-0.41

> <JCHEM_LOGP>
-1.6214573953333336

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.316108272787652

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.008679524434632

> <JCHEM_PKA_STRONGEST_BASIC>
7.614012163580784

> <JCHEM_POLAR_SURFACE_AREA>
179.29000000000002

> <JCHEM_REFRACTIVITY>
130.84720000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.35e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R)-2-{[(2R)-1-[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]-2-benzylpyrrolidin-2-yl]formamido}-3-hydroxybutanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11784

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
NRX-1074

$$$$