17754073
  -OEChem-10051719543D

 33 32  0     1  0  0  0  0  0999 V2000
    4.0481   -1.5358    1.1615 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2100   -1.4011   -1.0950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3640   -1.6236   -1.1020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6585   -1.4749    1.0526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4703    0.9664    0.3815 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0191    1.2472   -1.1815 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2961    0.5733   -0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0293    1.0173    0.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5295    1.0134    0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2174    0.5284   -0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8741    0.6433    0.1438 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6114    0.4982   -0.3924 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8324    1.3508   -0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0661   -0.8514   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8596   -0.9515   -0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3528    0.9774   -1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2974   -0.5196   -0.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470    2.1120    0.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1008    0.6238    1.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4905    2.1015    0.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712    0.5707    1.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1787   -0.5657   -0.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1292    0.9233   -1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6900    1.0132    0.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4736    1.9857    0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4056    0.5802   -1.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0898    1.3050    0.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6667    2.3999   -0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7057    0.9955   -0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    1.0878   -1.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9099    2.2581   -1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1659   -2.4999    1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5386   -2.5657   -0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 32  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  1  0  0  0  0
  3 33  1  0  0  0  0
  4 15  2  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  0  0  0  0
  6 11  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02370

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@@H](NCCCC[C@H](N)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H18N2O4/c1-6(8(12)13)11-5-3-2-4-7(10)9(14)15/h6-7,11H,2-5,10H2,1H3,(H,12,13)(H,14,15)/t6-,7+/m1/s1

> <INCHI_KEY>
XCYPSOHOIAZISD-RQJHMYQMSA-N

> <FORMULA>
C9H18N2O4

> <MOLECULAR_WEIGHT>
218.2502

> <EXACT_MASS>
218.126657074

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0034050598642471064

> <JCHEM_AVERAGE_POLARIZABILITY>
22.995835414350474

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-6-{[(1R)-1-carboxyethyl]amino}hexanoic acid

> <ALOGPS_LOGP>
-2.54

> <JCHEM_LOGP>
-4.964955333600096

> <ALOGPS_LOGS>
-1.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.563977383464328

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6608359987284407

> <JCHEM_PKA_STRONGEST_BASIC>
10.679503560662862

> <JCHEM_POLAR_SURFACE_AREA>
112.65

> <JCHEM_REFRACTIVITY>
53.162600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$