Mrv0541 09011309552D          

 24 27  0  0  0  0            999 V2000
   -1.8096    1.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6301    2.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1150    1.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7795    0.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9590    0.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4741    1.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4741   -0.1486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6895    0.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6895    0.9313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0249    1.3437    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7395    0.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7395    0.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0249   -0.3062    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0249   -1.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7395   -1.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4540   -1.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4540   -0.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7395   -2.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1684   -1.5437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8828   -1.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5974   -1.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3118   -1.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0263   -1.5437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7408   -1.1312    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
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  CHG  1  13   1
M  END
> <DATABASE_ID>
DBMET01169

> <DATABASE_NAME>
drugbank

> <SMILES>
COCCCOC1=C(C)C=[N+]2C3=NC4=C(C=CC=C4)N3SCC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H20N3O2S/c1-13-11-20-14(10-17(13)23-9-5-8-22-2)12-24-21-16-7-4-3-6-15(16)19-18(20)21/h3-4,6-7,10-11H,5,8-9,12H2,1-2H3/q+1

> <INCHI_KEY>
HGSXCFCOXJLVEZ-UHFFFAOYSA-N

> <FORMULA>
C18H20N3O2S

> <MOLECULAR_WEIGHT>
342.435

> <EXACT_MASS>
342.127622589

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0000000003298486

> <JCHEM_AVERAGE_POLARIZABILITY>
38.894866468653916

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(3-methoxypropoxy)-4-methyl-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>
0.25

> <JCHEM_LOGP>
-0.2930526234717459

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
-2.482277636349443

> <JCHEM_POLAR_SURFACE_AREA>
40.16

> <JCHEM_REFRACTIVITY>
108.33329999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01169

> <NAME>
Active Metabolite of Rabeprazole

$$$$