MY1
  Mrv0541 02241213572D          

 29 30  0  0  0  0            999 V2000
   -2.2230   -0.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9375    0.3465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2230   -0.8910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9375    1.1715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6520   -0.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3665    0.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0809   -0.0660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3665    1.1715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5086    0.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7941   -0.0660    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7941   -0.8910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0796    0.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6348   -0.0660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0796    1.1715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6348   -0.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3493    0.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3493    1.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6348    1.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6348    2.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3493    2.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0638    2.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0638    1.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3493   -1.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0638   -0.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7783   -1.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7783   -2.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0638   -2.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3493   -2.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2998   -0.3579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 10 29  1  6  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  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
 23 24  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08229

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H23N3O5/c21-23(14-19(26)27)18(25)11-17(24)20(28)22(12-15-7-3-1-4-8-15)13-16-9-5-2-6-10-16/h1-10,17,24H,11-14,21H2,(H,26,27)/t17-/m0/s1

> <INCHI_KEY>
InChIKey=JGMMFVVACJREFE-KRWDZBQOSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
38.20363352979146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
385.163770861

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H23N3O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(3S)-N-amino-3-(dibenzylcarbamoyl)-3-hydroxypropanamido]acetic acid

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
0.05526760089591646

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MASS>
385.4137

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.939074228698182

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.752015330607965

> <JCHEM_PKA_STRONGEST_BASIC>
2.9971097719139514

> <JCHEM_POLAR_SURFACE_AREA>
124.16999999999999

> <JCHEM_REFRACTIVITY>
103.00360000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3S)-N-amino-3-(dibenzylcarbamoyl)-3-hydroxypropanamido]acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08229

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[N-(3-DIBENZYLCARBAMOYL-OXIRANECARBONYL)-HYDRAZINO]-ACETIC ACID

$$$$