Mrv0541 02241220592D          

 16 16  0  0  0  0            999 V2000
    2.0070    0.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1945    0.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6642    0.0056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1482    0.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9607    0.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4910    0.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2088    1.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3964    1.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1339    0.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9464    1.0673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1482   -0.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5192   -1.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2643   -1.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5607   -1.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8157   -1.1611    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2463    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  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  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  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
 11 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001704

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CCNC1(CCCCC1=O)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C12H17NOS.ClH/c1-2-13-12(11-7-5-9-15-11)8-4-3-6-10(12)14;/h5,7,9,13H,2-4,6,8H2,1H3;1H

> <INCHI_KEY>
ZUYKJZQOPXDNOK-UHFFFAOYSA-N

> <FORMULA>
C12H18ClNOS

> <MOLECULAR_WEIGHT>
259.795

> <EXACT_MASS>
259.0797626

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8900644990055051

> <JCHEM_AVERAGE_POLARIZABILITY>
24.650021020193055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(ethylamino)-2-(thiophen-2-yl)cyclohexan-1-one hydrochloride

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
3.0129473173333325

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.712285163978358

> <JCHEM_PKA_STRONGEST_BASIC>
7.908283519263563

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
62.3875

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001704

> <NAME>
Tiletamine hydrochloride

> <DRUG_DRUGBANK_ID>
DB11549

> <DRUG_NAME>
Tiletamine

> <CAS_NUMBER>
14176-50-2

> <UNII>
99TAQ2QWJI

$$$$