BAF
  Mrv0541 02241213252D          

 20 19  0  0  0  0            999 V2000
   -3.0427    0.0703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7573   -0.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4718    0.0703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3283   -0.3422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3283   -1.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6137    0.0703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8992   -0.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8992   -1.1673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1847    0.0703    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1847    0.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5298   -0.3422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2444    0.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2444    0.8954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9589   -0.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6734    0.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3880    0.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0859   -0.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2609    0.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8340   -0.6342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6904    0.3622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  2  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  4 19  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
  9 20  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07433

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB07433

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(TERT-BUTYLOXYCARBONYL)-ALANYL-AMINO ETHYL-FORMAMIDE

$$$$