Mrv0541 02231219152D          

 17 17  0  0  1  0            999 V2000
   18.2476   -3.8445    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.8186   -7.9695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5332   -4.2570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1042   -5.0820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9620   -3.4320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6601   -4.5590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8351   -3.1300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2476   -8.7944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5332   -7.5570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5332   -6.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2476   -7.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8186   -6.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2476   -6.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8186   -5.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5332   -5.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2476   -5.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9620   -9.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  9  2  1  6  0  0  0
  3 15  1  0  0  0  0
  4 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00537

> <DATABASE_NAME>
drugbank

> <SMILES>
CNC[C@H](O)C1=CC(O)=C(OS(O)(=O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H13NO6S/c1-10-5-8(12)6-2-3-9(7(11)4-6)16-17(13,14)15/h2-4,8,10-12H,5H2,1H3,(H,13,14,15)/t8-/m0/s1

> <INCHI_KEY>
AELFRHHZGTVYGJ-QMMMGPOBSA-N

> <FORMULA>
C9H13NO6S

> <MOLECULAR_WEIGHT>
263.268

> <EXACT_MASS>
263.046357843

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.006256362038124186

> <JCHEM_AVERAGE_POLARIZABILITY>
24.29825733901302

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{2-hydroxy-4-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenyl}oxidanesulfonic acid

> <ALOGPS_LOGP>
-1.62

> <JCHEM_LOGP>
-0.7496072194788852

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.132098057402178

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.2532108687984924

> <JCHEM_PKA_STRONGEST_BASIC>
9.247749528459398

> <JCHEM_POLAR_SURFACE_AREA>
116.09

> <JCHEM_REFRACTIVITY>
59.22210000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00537

> <NAME>
Epinephrine sulfate

> <UNII>
T074675S0E

$$$$