BB2
  Mrv0541 02231217352D          

 30 30  0  0  0  0            999 V2000
    0.8750   -1.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5895   -1.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5895   -2.2451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3039   -1.0076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0184   -1.4201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8750   -0.1826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1605    0.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1605    1.0549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5895    0.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3039   -0.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0184    0.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7329   -0.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4473    0.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5540   -0.1826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2684    0.2299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2684    1.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9829    1.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5540    1.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9829   -0.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9829   -1.0076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6974    0.2299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4510   -0.1057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7836    1.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5906    1.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0031    0.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6226   -0.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0095   -1.4647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3693   -0.4746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7627    0.5219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9972   -0.4731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  1  0  0  0
  6 28  1  1  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 29  1  1  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  6  0  0  0
 22 30  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04310

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CCCCC)(CC(=O)NO)C(=O)N[C@@]([H])(C(C)C)C(=O)N1CCC[C@@]1([H])CO

> <INCHI_IDENTIFIER>
InChI=1S/C19H35N3O5/c1-4-5-6-8-14(11-16(24)21-27)18(25)20-17(13(2)3)19(26)22-10-7-9-15(22)12-23/h13-15,17,23,27H,4-12H2,1-3H3,(H,20,25)(H,21,24)/t14-,15+,17+/m1/s1

> <INCHI_KEY>
XJLATMLVMSFZBN-VYDXJSESSA-N

> <FORMULA>
C19H35N3O5

> <MOLECULAR_WEIGHT>
385.4983

> <EXACT_MASS>
385.257671245

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.012451453760411155

> <JCHEM_AVERAGE_POLARIZABILITY>
42.571615589147015

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-N'-hydroxy-N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-pentylbutanediamide

> <ALOGPS_LOGP>
1.33

> <JCHEM_LOGP>
0.8795018963333336

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.892379701300937

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.899383134965532

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8974352882703657

> <JCHEM_POLAR_SURFACE_AREA>
118.97

> <JCHEM_REFRACTIVITY>
101.51439999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04310

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00630

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[(Formyl-Hydroxy-Amino)-Methyl]-Heptanoic Acid [1-(2-Hydroxymethyl-Pyrrolidine-1-Carbonyl)-2-Methyl-Propyl]-Amide

$$$$