Mrv1909 12031922312D          

 14 13  0  0  0  0            999 V2000
    2.8600    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1448   -0.2058    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1448   -1.0299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2058    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1450   -0.2058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8554    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5703   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8554    1.0299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8600    1.0299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5703   -0.2058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  1 13  2  0  0  0  0
  1 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12237

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H17N3O2S/c1-6(9)11-3-5-14-4-2-7(10)8(12)13/h7H,2-5,10H2,1H3,(H2,9,11)(H,12,13)/t7-/m0/s1

> <INCHI_KEY>
MOLOJNHYNHBPCW-ZETCQYMHSA-N

> <FORMULA>
C8H17N3O2S

> <MOLECULAR_WEIGHT>
219.3

> <EXACT_MASS>
219.104147973

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
24.11275460196542

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-[(2-ethanimidamidoethyl)sulfanyl]butanoic acid

> <ALOGPS_LOGP>
-2.61

> <JCHEM_LOGP>
-2.710342899623365

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.148788721627488

> <JCHEM_PKA_STRONGEST_BASIC>
12.602647728497999

> <JCHEM_POLAR_SURFACE_AREA>
99.2

> <JCHEM_REFRACTIVITY>
67.65480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-[(2-ethanimidamidoethyl)sulfanyl]butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12237

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
GW-274150

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