SM2
  Mrv0541 02241214102D          

 23 24  0  0  0  0            999 V2000
   -2.9889    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1605    2.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4460    2.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8329    2.2069    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1685    1.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7560    0.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9310    0.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5185    1.4533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5185    0.0243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3065    0.0243    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7190    0.7388    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    0.3065    1.4533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5440    0.7388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7190   -0.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5440   -0.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3065   -1.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7190   -2.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5440   -2.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9565   -1.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7815   -1.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1940   -0.6902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1940   -2.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0146    0.5300    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  6  0  0  0
 10 14  1  0  0  0  0
 10 23  1  1  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
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08551

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H14BNO5S/c17-12(8-11-5-2-6-22-11)16-13(15(20)21)9-3-1-4-10(7-9)14(18)19/h1-7,13,20-21H,8H2,(H,16,17)(H,18,19)/t13-/m0/s1

> <INCHI_KEY>
HQLQTGGLHBYZSA-ZDUSSCGKSA-N

> <FORMULA>
C14H14BNO5S

> <MOLECULAR_WEIGHT>
319.141

> <EXACT_MASS>
319.068573719

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0238736751195705

> <JCHEM_AVERAGE_POLARIZABILITY>
31.805303303158844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(R)-(dihydroxyboranyl)[2-(thiophen-2-yl)acetamido]methyl]benzoic acid

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
2.3004000000000002

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.592032798971122

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.031741076300323

> <JCHEM_PKA_STRONGEST_BASIC>
-3.08503311936925

> <JCHEM_POLAR_SURFACE_AREA>
106.86

> <JCHEM_REFRACTIVITY>
76.5311

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08551

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-{(R)-(Dihydroxyboryl)[(2-thienylacetyl)amino]methyl}benzoic acid

$$$$