U15
  Mrv0541 02241214142D          

 32 32  0  0  0  0            999 V2000
   -2.9028    2.1794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1009    1.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8936    1.1497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4880    1.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5065    0.8065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7046    0.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1101   -0.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3175   -0.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3083   -1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7138    1.0353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1193    0.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8089   -0.3011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3267    0.6921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1286    1.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2678    0.1201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0604    0.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2586    1.1497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6549   -0.2232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4567   -1.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    0.0056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6457    0.8065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0420   -0.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8346   -0.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4291   -0.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2309   -1.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8254   -2.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4383   -1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8438   -1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0675    0.6445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7475    1.0970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0939   -0.3851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0267    0.4105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  1  0  0  0
  5 29  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 13 30  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 18 31  1  1  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 20 32  1  1  0  0  0
 22 23  2  0  0  0  0
 22 28  1  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
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08669

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H31N3O5/c1-11(2)10-15(20(27)28-5)23-18(25)13(4)22-19(26)17(24)16(21)14-8-6-12(3)7-9-14/h6-9,11,13,15-17,24H,10,21H2,1-5H3,(H,22,26)(H,23,25)/t13-,15+,16+,17-/m0/s1

> <INCHI_KEY>
BMHZOSJVDHAFEE-SVGFKBNWSA-N

> <FORMULA>
C20H31N3O5

> <MOLECULAR_WEIGHT>
393.4772

> <EXACT_MASS>
393.226371117

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8914984676441507

> <JCHEM_AVERAGE_POLARIZABILITY>
41.52884745318682

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2R)-2-[(2S)-2-[(2S,3R)-3-amino-2-hydroxy-3-(4-methylphenyl)propanamido]propanamido]-4-methylpentanoate

> <ALOGPS_LOGP>
0.92

> <JCHEM_LOGP>
0.9990065130000001

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.694604110025812

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.968400691796699

> <JCHEM_PKA_STRONGEST_BASIC>
7.914753612550032

> <JCHEM_POLAR_SURFACE_AREA>
130.75

> <JCHEM_REFRACTIVITY>
104.4025

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08669

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
METHYL N-[(2S,3R)-3-AMINO-2-HYDROXY-3-(4-METHYLPHENYL)PROPANOYL]-D-ALANYL-D-LEUCINATE

$$$$