Mrv1652303192001393D          

 22 24  0  0  0  0            999 V2000
    4.5436    0.4129    1.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4245   -0.2940   -0.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9708   -3.8563   -0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2219   -3.2149   -1.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5159    3.2929   -1.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6904    3.3362   -0.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5292   -0.1848   -0.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7375   -3.0946    0.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2173   -1.8305   -1.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6044    2.2727   -1.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3747    0.7103   -0.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9643    2.3515   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4783    0.5693    0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6487   -1.1919    1.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7634   -1.7182    0.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9866   -1.1447   -0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8435    0.2966   -0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9346    1.3170   -0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0663    1.3064    0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6618   -0.1839    0.6443 N   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1652    0.8662    2.6199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6317    0.2027    1.3617 S   0  0  2  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  2  0  0  0  0
 10 18  2  0  0  0  0
 11 17  2  0  0  0  0
 12 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  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  1  0  0  0  0
 19 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
CDB000787

> <DATABASE_NAME>
CDB

> <SMILES>
CN(C)CC\C=C1/C2=CC=CC=C2C[S@@](=O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H21NOS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-22(21)19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11+/t22-/m1/s1

> <INCHI_KEY>
NBNPVRZHUPMVQS-JRVGGCGHSA-N

> <FORMULA>
C19H21NOS

> <MOLECULAR_WEIGHT>
311.44

> <EXACT_MASS>
311.134385474

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
35.33264505907384

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,9R)-2-[3-(dimethylamino)propylidene]-9lambda4-thiatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-9-one

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
2.8832491963333338

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.47894869231717

> <JCHEM_PKA_STRONGEST_BASIC>
9.060738670054455

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
106.1154

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,9R)-2-[3-(dimethylamino)propylidene]-9lambda4-thiatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-9-one

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB000787

> <GENERIC_NAME>
Dothiepin sulfoxide

$$$$