CB4
  Mrv0541 02231217222D          

 22 22  0  0  0  0            999 V2000
   -2.6225   -0.2714    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3370    0.1411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6225   -1.0964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9081    0.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1936   -0.2714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4791    0.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4791    0.9661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2353   -0.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9498    0.1411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9498    0.9661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6643    1.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2353   -1.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9028   -1.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6478   -2.3659    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1772   -2.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6621   -3.0333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4321   -1.5813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0768    0.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2518    2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3788    1.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3788    2.6161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0932    1.3786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04035

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(O\N=C(/C(=O)NCB(O)O)C1=CSC(N)=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H15BN4O6S/c1-10(2,8(17)18)21-15-6(5-3-22-9(12)14-5)7(16)13-4-11(19)20/h3,19-20H,4H2,1-2H3,(H2,12,14)(H,13,16)(H,17,18)/b15-6-

> <INCHI_KEY>
InChIKey=ZECCQELUYUPTSB-UUASQNMZSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
31.591698117867914

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
330.080535388

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H15BN4O6S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[(Z)-[(2-amino-1,3-thiazol-4-yl)({[(dihydroxyboranyl)methyl]carbamoyl})methylidene]amino]oxy}-2-methylpropanoic acid

> <ALOGPS_LOGP>
0.16

> <JCHEM_LOGP>
-0.06043165973269447

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MASS>
330.125

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.122779307483222

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.073804362382451

> <JCHEM_PKA_STRONGEST_BASIC>
4.132409016223528

> <JCHEM_POLAR_SURFACE_AREA>
167.35999999999999

> <JCHEM_REFRACTIVITY>
71.4337

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(Z)-[(2-amino-1,3-thiazol-4-yl)[(dihydroxyboranyl)methylcarbamoyl]methylidene]amino]oxy}-2-methylpropanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04035

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Pinacol[[2-Amino-Alpha-(1-Carboxy-1-Methylethoxyimino)-4-Thiazoleacetyl]Amino]Methaneboronate

$$$$