Mrv0541 02231216562D          

 26 27  0  0  1  0            999 V2000
   -0.7564   -1.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0419   -0.7582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6725   -1.1707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3870   -0.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -1.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8159   -0.7582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -1.9957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8159   -2.4082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5304   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2449   -2.4082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8159   -3.2332    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4834   -3.7181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2284   -4.5028    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7134   -5.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3778   -5.9239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5338   -5.0840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4034   -4.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4897   -5.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5965   -4.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1485   -3.7181    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3870    0.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7196    0.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9745    1.3363    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7995    1.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2844    2.0038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0544    0.5517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11  8  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 11 20  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 21 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03437

> <DATABASE_NAME>
drugbank

> <SMILES>
CO\N=C(\C(=O)N[C@H](C=O)[C@@H]1N[C@H](C(O)=O)C(C)(C)S1)C1=CSC(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C14H19N5O5S2/c1-14(2)9(12(22)23)18-11(26-14)6(4-20)16-10(21)8(19-24-3)7-5-25-13(15)17-7/h4-6,9,11,18H,1-3H3,(H2,15,17)(H,16,21)(H,22,23)/b19-8+/t6-,9-,11-/m1/s1

> <INCHI_KEY>
InChIKey=YVNKGXXVZIQNIV-YWDVHJRKSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
38.62733493154826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
401.082760123

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H19N5O5S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4R)-2-[(1R)-1-[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

> <ALOGPS_LOGP>
-0.07

> <JCHEM_LOGP>
-2.2189898514322364

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MASS>
401.461

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.35861451949585

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0240159778685598

> <JCHEM_PKA_STRONGEST_BASIC>
7.737256872291594

> <JCHEM_POLAR_SURFACE_AREA>
156

> <JCHEM_REFRACTIVITY>
94.8844

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4R)-2-[(1R)-1-[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03437

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-{1-[2-(2-Amino-Thiazol-4-Yl)-2-Methoxyimino-Acetylamino]-2-Oxo-Ethyl}-5,5-Dimethyl-Thiazolidine-4-Carboxylic Acid

$$$$