Mrv0541 09011309372D          

 23 26  0  0  0  0            999 V2000
   -2.6812    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3957    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3957   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6812   -1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9668   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9668    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1822   -0.8442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6973   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1822    0.4906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8466    1.2443    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0261    1.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4588    0.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1232   -0.0906    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.6081   -0.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -0.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7642    0.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2793    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4927    1.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5611    0.2954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3580    0.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0120   -1.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1102    0.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9071    0.4347    0.0000 C   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  7  1  0  0  0  0
  6  5  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  8 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  CHG  1  13   1
M  END
> <DATABASE_ID>
DBMET01164

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC2=C(C=C1)N=C1N2SCC2=C(C)C(OC)=C(C)C=[N+]12

> <INCHI_IDENTIFIER>
InChI=1S/C17H18N3O2S/c1-10-8-19-15(11(2)16(10)22-4)9-23-20-14-7-12(21-3)5-6-13(14)18-17(19)20/h5-8H,9H2,1-4H3/q+1

> <INCHI_KEY>
NNKKOITVFGCNKQ-UHFFFAOYSA-N

> <FORMULA>
C17H18N3O2S

> <MOLECULAR_WEIGHT>
328.409

> <EXACT_MASS>
328.111972525

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.00000000061052

> <JCHEM_AVERAGE_POLARIZABILITY>
36.496907305310245

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,13-dimethoxy-4,6-dimethyl-9-thia-2lambda5,10,17-triazatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-2-ylium

> <ALOGPS_LOGP>
0.03

> <JCHEM_LOGP>
0.049713269528255

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
-2.213511512840783

> <JCHEM_POLAR_SURFACE_AREA>
40.16

> <JCHEM_REFRACTIVITY>
103.9288

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01164

> <NAME>
Active Metabolite of Esomeprazole

$$$$