Mrv1572010161515562D          

 21 23  0  0  0  0            999 V2000
    0.9608   -0.6475    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0817    0.2610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3529    0.8283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3928   -0.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4279   -0.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6776   -0.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9871    0.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1240   -1.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4858   -0.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7356   -0.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7006   -1.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2156    0.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7585    0.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0817    1.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0394   -1.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5563   -0.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7817    1.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8642   -1.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1244   -0.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1244    0.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1758    1.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
DB09192

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN1C2=CC=CC=C2C2=C1C(C)(CCN(C)C)SCC2

> <INCHI_IDENTIFIER>
InChI=1S/C18H26N2S/c1-5-20-16-9-7-6-8-14(16)15-10-13-21-18(2,17(15)20)11-12-19(3)4/h6-9H,5,10-13H2,1-4H3

> <INCHI_KEY>
BRPOADLGOFPKKJ-UHFFFAOYSA-N

> <FORMULA>
C18H26N2S

> <MOLECULAR_WEIGHT>
302.48

> <EXACT_MASS>
302.181670019

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
35.725589437339806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-{9-ethyl-1-methyl-1H,3H,4H,9H-thiopyrano[3,4-b]indol-1-yl}ethyl)dimethylamine

> <ALOGPS_LOGP>
4.74

> <JCHEM_LOGP>
3.5910244046666655

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.26843056333322

> <JCHEM_POLAR_SURFACE_AREA>
8.17

> <JCHEM_REFRACTIVITY>
94.81290000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tandamine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB09192

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tandamine

> <SYNONYMS>
Tandamine

$$$$