34T
  Mrv0541 02241213082D          

 15 16  0  0  0  0            999 V2000
    0.5642    1.5165    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2786    1.9290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5793    0.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5793   -0.5460    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8648   -0.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1503   -0.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5642   -0.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2786   -0.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2786    0.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5642    0.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1503    0.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2937   -0.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8648    0.6915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0850   -0.2540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1503    1.9290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  2  0  0  0  0
  2  1  2  0  0  0  0
  3  4  1  0  0  0  0
  4 12  1  1  0  0  0
  4 14  1  6  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  6  2  0  0  0  0
 11 13  1  0  0  0  0
 13  3  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07016

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(C)CNC2=C(C1)C=CC=C2S(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO2S/c1-7-5-8-3-2-4-9(14(12)13)10(8)11-6-7/h2-4,7,11,14H,5-6H2,1H3/t7-/m1/s1

> <INCHI_KEY>
VVVJJANGXMGMGC-SSDOTTSWSA-N

> <FORMULA>
C10H13NO2S

> <MOLECULAR_WEIGHT>
211.281

> <EXACT_MASS>
211.066699355

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9370133968029083

> <JCHEM_AVERAGE_POLARIZABILITY>
22.016911936801336

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-methyl-8-sulfonyl-1,2,3,4-tetrahydroquinoline

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
1.5426000000000002

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.479052857489474

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.829006364810539

> <JCHEM_PKA_STRONGEST_BASIC>
2.7116649471771717

> <JCHEM_POLAR_SURFACE_AREA>
46.17

> <JCHEM_REFRACTIVITY>
57.49190000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07016

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3R)-8-(dioxidosulfanyl)-3-methyl-1,2,3,4-tetrahydroquinoline

$$$$