CXB
  Mrv0541 02241213322D          

 17 17  0  0  0  0            999 V2000
    0.2957   -2.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2957   -1.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4187   -0.7923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4187    0.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2957    0.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2957    1.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0102    0.0327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7247    0.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4392    0.0327    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    3.1536    0.4452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4392   -0.7923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1332    0.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8869    0.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4389    0.7228    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0264    1.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3620    2.1909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2194    1.2657    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
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  5  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
  9 11  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
M  END
> <DATABASE_ID>
DB07599

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H11BN4O4S/c1-16-12-5(4-2-17-7(9)11-4)6(13)10-3-8(14)15/h2,14-15H,3H2,1H3,(H2,9,11)(H,10,13)/b12-5-

> <INCHI_KEY>
FMYGJTQJYFMFCR-XGICHPGQSA-N

> <FORMULA>
C7H11BN4O4S

> <MOLECULAR_WEIGHT>
258.063

> <EXACT_MASS>
258.059406016

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.020317305833083263

> <JCHEM_AVERAGE_POLARIZABILITY>
24.840029943984703

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]methyl}boronic acid

> <ALOGPS_LOGP>
-0.48

> <JCHEM_LOGP>
0.40280000000000027

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.045678802854095

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.679129455086098

> <JCHEM_PKA_STRONGEST_BASIC>
3.2791632450914694

> <JCHEM_POLAR_SURFACE_AREA>
130.06

> <JCHEM_REFRACTIVITY>
56.1419

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07599

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[(2-AMINO-ALPHA-METHOXYIMINO-4-THIAZOLYLACETYL)AMINO]METHYLBORONIC ACID

$$$$