Mrv2104 06072104352D          

 17 18  0  0  1  0            999 V2000
    0.2721   -0.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2756    0.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9864   -0.7005    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4352   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4352    0.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9933    0.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7040   -0.2920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9762   -1.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529   -0.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529    0.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7075    0.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8638   -0.6971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8638    0.9544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6888    0.9544    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6888    1.7794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6888    0.1295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5138    0.9544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
  7 11  1  0  0  0  0
  9 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001950

> <DATABASE_NAME>
phytohub

> <SMILES>
C[C@@H]1NCCC2=C1C=C(O)C(OS(O)(=O)=O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO5S/c1-6-8-5-9(12)10(16-17(13,14)15)4-7(8)2-3-11-6/h4-6,11-12H,2-3H2,1H3,(H,13,14,15)/t6-/m0/s1

> <INCHI_KEY>
DFPNWHGWIXZYTR-LURJTMIESA-N

> <FORMULA>
C10H13NO5S

> <MOLECULAR_WEIGHT>
259.28

> <EXACT_MASS>
259.051443697

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.03015003179729515

> <JCHEM_AVERAGE_POLARIZABILITY>
24.648012227937702

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1S)-7-hydroxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-1.08

> <JCHEM_LOGP>
0.33718903780733406

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.3564264254681

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.0760512044341493

> <JCHEM_PKA_STRONGEST_BASIC>
8.514430187268085

> <JCHEM_POLAR_SURFACE_AREA>
95.86

> <JCHEM_REFRACTIVITY>
60.988000000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S)-7-hydroxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$