Mrv1652310201623222D          

 20 21  0  0  1  0            999 V2000
   -4.8946    4.3527    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946    3.5277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6091    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3235    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3235    4.3527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6091    4.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0380    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0380    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7525    6.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3235    6.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801    3.1152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946    1.8777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7982    0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0531   -0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8781   -0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1331    0.5678    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801    4.7652    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  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
  1 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12107

> <DATABASE_NAME>
drugbank

> <SMILES>
OB1O[C@H](CC(O)=O)CC[C@@H]1NC(=O)CC1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C12H16BNO5S/c15-11(7-9-2-1-5-20-9)14-10-4-3-8(6-12(16)17)19-13(10)18/h1-2,5,8,10,18H,3-4,6-7H2,(H,14,15)(H,16,17)/t8-,10-/m0/s1

> <INCHI_KEY>
IOOWNWLVCOUUEX-WPRPVWTQSA-N

> <FORMULA>
C12H16BNO5S

> <MOLECULAR_WEIGHT>
297.13

> <EXACT_MASS>
297.084224

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
29.666128691638324

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(3R,6S)-2-hydroxy-3-[2-(thiophen-2-yl)acetamido]-1,2-oxaborinan-6-yl]acetic acid

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
1.8551000000000002

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.835145419107965

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7495732286577232

> <JCHEM_PKA_STRONGEST_BASIC>
-2.58935250602193

> <JCHEM_POLAR_SURFACE_AREA>
95.86

> <JCHEM_REFRACTIVITY>
67.1398

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3R,6S)-2-hydroxy-3-[2-(thiophen-2-yl)acetamido]-1,2-oxaborinan-6-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12107

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Vaborbactam

> <SYNONYMS>
Vaborbactam

> <PRODUCTS>
Vabomere; Vaborem

$$$$