Mrv0541 02231218112D          

 22 21  0  0  1  0            999 V2000
    6.3793   -0.4909    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6650   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8082    1.9840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0928    1.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6650   -1.7282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    1.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9515   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3793    1.1591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5226    0.7465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217    1.9840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0938    0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2361    0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9504    1.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217    1.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6650    0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0938   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8082    1.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072    0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2371    1.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3793   -1.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9515    0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 21  1  0  0  0  0
  2 16  2  0  0  0  0
  3 18  2  0  0  0  0
  4 19  1  0  0  0  0
  5 19  2  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 22  2  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 19  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05446

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(CCC(=O)NC(CSCO)C(=O)NCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H19N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h6-7,15H,1-5,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)

> <INCHI_KEY>
PIUSLWSYOYFRFR-UHFFFAOYSA-N

> <FORMULA>
C11H19N3O7S

> <MOLECULAR_WEIGHT>
337.349

> <EXACT_MASS>
337.094370667

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0044014035414754

> <JCHEM_AVERAGE_POLARIZABILITY>
32.239108488977784

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-({1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl}carbamoyl)butanoic acid

> <ALOGPS_LOGP>
-3.16

> <JCHEM_LOGP>
-5.546883718643985

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.6667948135698616

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7902878525377848

> <JCHEM_PKA_STRONGEST_BASIC>
9.311248246554086

> <JCHEM_POLAR_SURFACE_AREA>
179.05

> <JCHEM_REFRACTIVITY>
75.20210000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05446

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
LJP 1082

$$$$