24860535
  -OEChem-10051721043D

 34 33  0     1  0  0  0  0  0999 V2000
   -0.4791   -0.0560    1.7804 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6287   -2.9194   -0.5261 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4866    1.9967   -1.2313 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1071    1.6255    0.3018 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7590    0.3327   -0.1425 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9534   -0.0671    0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0499    0.3651    0.5026 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1657    0.0523   -0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6333    0.1611   -0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6681   -1.0322    0.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4692   -0.2083    0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4142    0.1210    0.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0959   -1.6193   -0.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9946    1.3666   -0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6748   -0.1187   -0.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0480    0.6597    1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9408   -1.0602    0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8860    0.7368    1.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1905    1.0542   -0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0672   -0.6659   -1.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6512    1.1398   -0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5064   -0.6028   -1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9692   -1.7243    1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5492   -0.9989    1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4418   -1.2038    0.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5809    0.5198    1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7181    0.4591   -1.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8701   -1.0093   -1.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2435   -1.7083   -1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6094   -0.8583   -1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5956   -0.3074   -0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7498    0.8754   -1.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8905   -3.2718   -1.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1162    2.6502   -1.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 13  1  0  0  0  0
  2 33  1  0  0  0  0
  3 14  1  0  0  0  0
  3 34  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 13  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07532

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BJLILZXVIKTHKQ-QMMMGPOBSA-N/SDF?record_type=3d

> <SMILES>
[H][C@@](CCO)(NC(=O)CCCCC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H19NO4/c1-2-3-4-5-9(13)11-8(6-7-12)10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)/t8-/m0/s1

> <INCHI_KEY>
BJLILZXVIKTHKQ-QMMMGPOBSA-N

> <FORMULA>
C10H19NO4

> <MOLECULAR_WEIGHT>
217.2622

> <EXACT_MASS>
217.131408101

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9986287697285133

> <JCHEM_AVERAGE_POLARIZABILITY>
23.7115385343833

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-hexanamido-4-hydroxybutanoic acid

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
0.28742690266666715

> <ALOGPS_LOGS>
-1.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.356549079026086

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.137720768695373

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3355506784778846

> <JCHEM_POLAR_SURFACE_AREA>
86.63000000000001

> <JCHEM_REFRACTIVITY>
54.780100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$