SM3
  Mrv0541 02241214102D          

 20 21  0  0  0  0            999 V2000
   -1.4872   -1.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1003   -2.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8148   -1.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6433   -1.1386    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8228   -1.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4103   -0.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5853   -0.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1728   -1.0524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1728    0.3766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6522    0.3766    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0647   -0.3379    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    1.8897   -0.3379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6522   -1.0524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0647    1.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6522    1.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8897    1.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3022    1.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8897    2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0647    2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3602   -0.1291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  2  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 14  1  0  0  0  0
 10 20  1  6  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08552

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](NC(=O)CC1=CC=CS1)(B(O)O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H14BNO3S/c16-12(9-11-7-4-8-19-11)15-13(14(17)18)10-5-2-1-3-6-10/h1-8,13,17-18H,9H2,(H,15,16)/t13-/m0/s1

> <INCHI_KEY>
LGJCDEZMANATFA-ZDUSSCGKSA-N

> <FORMULA>
C13H14BNO3S

> <MOLECULAR_WEIGHT>
275.131

> <EXACT_MASS>
275.078744475

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.024947289841678114

> <JCHEM_AVERAGE_POLARIZABILITY>
28.591928594823646

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(R)-phenyl[2-(thiophen-2-yl)acetamido]methyl]boronic acid

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
2.7844999999999995

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.009820313872675

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.592039596930697

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0850223834232264

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
69.27490000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08552

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1R)-1-(2-thienylacetylamino)-1-phenylmethylboronic acid

$$$$