Mrv1652306231722382D          

 24 28  0  0  1  0            999 V2000
    4.0586    1.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    2.0875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305    2.3192    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2162    2.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912    2.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768    2.3192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0604    1.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    1.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    0.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9401    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237   -0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162   -1.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912   -1.4753    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837   -0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470    1.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  2  1  1  0  0  0
  6  7  1  0  0  0  0
  8  7  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
  8 24  1  0  0  0  0
  3 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13252

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1[C@H]2CC[C@@H]1CC(C2)=C1C2=CC=CC=C2CSC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C22H23NS/c1-23-17-10-11-18(23)13-16(12-17)22-19-7-3-2-6-15(19)14-24-21-9-5-4-8-20(21)22/h2-9,17-18H,10-14H2,1H3/t17-,18+

> <INCHI_KEY>
JOQKFRLFXDPXHX-HDICACEKSA-N

> <FORMULA>
C22H23NS

> <MOLECULAR_WEIGHT>
333.49

> <EXACT_MASS>
333.155120919

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
38.08161647683775

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,5S)-8-methyl-3-{9-thiatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene}-8-azabicyclo[3.2.1]octane

> <ALOGPS_LOGP>
5.47

> <JCHEM_LOGP>
4.817244509666667

> <ALOGPS_LOGS>
-5.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.372685230880068

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
114.02149999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.66e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,5S)-8-methyl-3-{9-thiatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene}-8-azabicyclo[3.2.1]octane

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB13252

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tropatepine

> <SYNONYMS>
Tropatepine

$$$$