5287737
  -OEChem-10051721023D

 39 38  0     1  0  0  0  0  0999 V2000
    3.2741    0.3322   -0.5015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9416    0.3194   -1.5540 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8982   -0.4312    1.1716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9809   -0.6932   -0.8596 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2613    1.3015   -0.2349 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0795    0.2738    0.4685 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3917   -0.2348    0.7911 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2618   -0.6325   -0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0399    1.5591    0.3232 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6777   -0.3592    1.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4525   -0.4676   -1.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6564   -2.0286   -0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1916   -0.5585    0.0366 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0393    0.6451   -0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4344    3.0186    0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1229    0.3282    0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8441   -2.0369    0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6619   -0.3350    0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0049    1.3122    1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9533   -0.6831    2.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6072   -0.8905    1.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8525    0.7108    1.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8582    0.5487   -1.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1467   -0.6164   -2.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2557   -1.1754   -0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1019   -2.1251   -1.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4463   -2.7893   -0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9753   -2.3113    0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3848   -0.3537   -1.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5504    1.8293   -1.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0787    0.5862    1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4183    3.2115    0.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4856    3.2988   -0.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2943    3.6774    0.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6686   -2.6724   -0.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9521   -2.2951   -0.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6423   -2.2856    1.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2831    0.0631    1.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4149   -0.0425    1.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2 14  2  0  0  0  0
  3 16  2  0  0  0  0
  4 18  2  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 30  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 31  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  7 38  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 17  1  0  0  0  0
 13 29  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07433

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H21N3O4/c1-7(9(16)14-8(2)12-6-15)13-10(17)18-11(3,4)5/h6-8H,1-5H3,(H,12,15)(H,13,17)(H,14,16)/t7-,8-/m0/s1

> <INCHI_KEY>
MNUWNIQGBRBQRE-YUMQZZPRSA-N

> <FORMULA>
C11H21N3O4

> <MOLECULAR_WEIGHT>
259.3021

> <EXACT_MASS>
259.153206175

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.751089337905596e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
26.832410732614456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tert-butyl N-[(1S)-1-{[(1S)-1-formamidoethyl]carbamoyl}ethyl]carbamate

> <ALOGPS_LOGP>
-0.18

> <JCHEM_LOGP>
-0.3570825636666676

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.840355004064351

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.681237743238963

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6953665777305744

> <JCHEM_POLAR_SURFACE_AREA>
96.53000000000002

> <JCHEM_REFRACTIVITY>
64.64410000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$