TFL
  Mrv0541 02241214122D          

 20 22  0  0  0  0            999 V2000
   -3.7271    0.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3146    0.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4896    0.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0771    0.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4896   -0.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3146   -0.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2521    0.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7672   -0.3900    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0175   -0.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7672    0.9448    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0175    0.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7319    1.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4464    0.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4464   -0.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7319   -0.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1609    1.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5521    0.2774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9646   -0.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9646    0.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0221   -1.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 17  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  CHG  1   8   1
M  END
> <DATABASE_ID>
DB08615

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)C1=CC=C(C=C1)C1=[N+](C)C2=CC=C(O)C=C2S1

> <INCHI_IDENTIFIER>
InChI=1S/C16H16N2OS/c1-17(2)12-6-4-11(5-7-12)16-18(3)14-9-8-13(19)10-15(14)20-16/h4-10H,1-3H3/p+1

> <INCHI_KEY>
NOVJJPLRUMZSDK-UHFFFAOYSA-O

> <FORMULA>
C16H17N2OS

> <MOLECULAR_WEIGHT>
285.384

> <EXACT_MASS>
285.106158866

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7726800175489004

> <JCHEM_AVERAGE_POLARIZABILITY>
32.32901779985001

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[4-(dimethylamino)phenyl]-6-hydroxy-3-methyl-1,3-benzothiazol-3-ium

> <ALOGPS_LOGP>
-0.21

> <JCHEM_LOGP>
-0.4459605124717455

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.530812010937205

> <JCHEM_PKA_STRONGEST_BASIC>
3.370633759579067

> <JCHEM_POLAR_SURFACE_AREA>
27.35

> <JCHEM_REFRACTIVITY>
94.10999999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08615

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[4-(DIMETHYLAMINO)PHENYL]-6-HYDROXY-3-METHYL-1,3-BENZOTHIAZOL-3-IUM

$$$$