Mrv2104 06072104352D          

 19 21  0  0  0  0            999 V2000
   -4.0926    1.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8895    1.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4728    1.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2593    0.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4624    0.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8790    0.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4007    2.0400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7595    1.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0552    0.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5360    0.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7211    0.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4255    1.0088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9448    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490    2.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8427   -0.1593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6677   -0.1593    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6677    0.6657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6677   -0.9843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4927   -0.1593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  1  7  1  0  0  0  0
  6  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 13 14  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001954

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1NCCC2=C1NC1=CC=C(OS(O)(=O)=O)C=C21

> <INCHI_IDENTIFIER>
InChI=1/C12H14N2O4S/c1-7-12-9(4-5-13-7)10-6-8(18-19(15,16)17)2-3-11(10)14-12/h2-3,6-7,13-14H,4-5H2,1H3,(H,15,16,17)

> <INCHI_KEY>
BQROOOCQKJXHAB-UHFFFAOYNA-N

> <FORMULA>
C12H14N2O4S

> <MOLECULAR_WEIGHT>
282.31

> <EXACT_MASS>
282.067428113

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.006757080753257871

> <JCHEM_AVERAGE_POLARIZABILITY>
28.048954970210545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-6-yl}oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.52

> <JCHEM_LOGP>
0.009518575621702436

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.428992192081868

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.6334205928507293

> <JCHEM_PKA_STRONGEST_BASIC>
9.1672962641666

> <JCHEM_POLAR_SURFACE_AREA>
91.42

> <JCHEM_REFRACTIVITY>
69.97109999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-6-yl}oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$