Mrv1572004221604192D          

 24 27  0  0  0  0            999 V2000
    0.8935   -2.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5541    0.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0578    1.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8742    2.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4530    1.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0859    2.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6014    2.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897    2.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0741   -1.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7867   -0.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4321   -0.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1447   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1503    0.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226    1.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6647    1.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4178    1.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8109    1.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253    0.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4811    2.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9945    2.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2514   -1.4919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9673   -0.0053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3705    1.4578    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378    2.5453    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 15  5  2  0  0  0  0
 15 13  1  0  0  0  0
 16  7  1  0  0  0  0
 16 14  2  0  0  0  0
 17 14  1  0  0  0  0
 18 13  1  0  0  0  0
 18 17  1  0  0  0  0
 19  6  2  0  0  0  0
 19 15  1  0  0  0  0
 20  8  1  0  0  0  0
 20 17  2  0  0  0  0
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 21  9  1  0  0  0  0
 21 10  1  0  0  0  0
 22 11  1  0  0  0  0
 22 12  1  0  0  0  0
 22 18  1  0  0  0  0
 23  2  1  0  0  0  0
 23 16  1  0  0  0  0
 24 19  1  0  0  0  0
 24 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM017872

> <DATABASE_NAME>
chemdb

> <SMILES>
CSC1=CC2=C(SC3=CC=CC=C3CC2N2CCN(C)CC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N2S2/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-8-7-16(23-2)14-17(18)20/h3-8,14,18H,9-13H2,1-2H3

> <INCHI_KEY>
RLJFTICUTYVZDG-UHFFFAOYSA-N

> <FORMULA>
C20H24N2S2

> <MOLECULAR_WEIGHT>
356.55

> <EXACT_MASS>
356.138091129

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
40.720050559937796

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-4-[6-(methylsulfanyl)-2-thiatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-yl]piperazine

> <ALOGPS_LOGP>
3.85

> <JCHEM_LOGP>
4.678384340333334

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.118992984305107

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
109.07359999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl-4-[6-(methylsulfanyl)-2-thiatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-yl]piperazine

> <JCHEM_VEBER_RULE>
1

> <NAME>
Metitepine

> <CAS>
20229-30-5

$$$$