RL2
  Mrv0541 02231217072D          

 28 28  0  0  0  0            999 V2000
   -4.2777    1.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6055    2.1358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7694    0.7163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4581    1.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1303    0.5270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6220   -0.1354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3107    0.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8190    1.0948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9829   -0.3247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633   -0.4193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8355   -1.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0160   -1.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3119   -2.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1314   -2.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4592   -2.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9675   -3.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1479   -3.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1799   -2.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6716    0.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1479    0.1485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6397    0.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4592    0.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9510    1.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6231    2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7705    1.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9994    1.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7104    0.5940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5114   -0.8882    0.0000 H   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
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  5 27  1  6  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 10 28  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 19 26  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03691

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](O)(CC(O)=O)C(=O)N[C@@]([H])(CCC1=CC=CC=C1)C(=O)NCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H28N2O5/c1-13(2)10-11-20-18(25)15(9-8-14-6-4-3-5-7-14)21-19(26)16(22)12-17(23)24/h3-7,13,15-16,22H,8-12H2,1-2H3,(H,20,25)(H,21,26)(H,23,24)/t15-,16-/m0/s1

> <INCHI_KEY>
KVZMXOVSHIMGNA-HOTGVXAUSA-N

> <FORMULA>
C19H28N2O5

> <MOLECULAR_WEIGHT>
364.436

> <EXACT_MASS>
364.199822016

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9990074847108115

> <JCHEM_AVERAGE_POLARIZABILITY>
39.76028682444474

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-3-hydroxy-3-{[(1S)-1-[(3-methylbutyl)carbamoyl]-3-phenylpropyl]carbamoyl}propanoic acid

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
1.4783861703333327

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.42699927841929

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9988634428206193

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3819224242913517

> <JCHEM_POLAR_SURFACE_AREA>
115.72999999999999

> <JCHEM_REFRACTIVITY>
96.53369999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03691

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02790

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
WRR-112

$$$$