Mrv1652302241718332D          

 23 24  0  0  0  0            999 V2000
   -3.5697   -2.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7627   -1.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5078   -1.2007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7008   -1.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1488   -1.6423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4459   -0.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6612    0.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6612    0.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4459    1.0903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9308    0.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7558    0.4229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0532    1.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7677    0.8354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7677    0.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0532   -0.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4822    1.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1966    0.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9111    1.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6256    0.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6256    0.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9111   -0.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1966    0.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6291    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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  2  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  7 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002331

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CCOC(=O)C1=C(N)SC2=C1CCN(CC1=CC=CC=C1)C2

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N2O2S.ClH/c1-2-21-17(20)15-13-8-9-19(11-14(13)22-16(15)18)10-12-6-4-3-5-7-12;/h3-7H,2,8-11,18H2,1H3;1H

> <INCHI_KEY>
LMAQHEGFQZGATE-UHFFFAOYSA-N

> <FORMULA>
C17H21ClN2O2S

> <MOLECULAR_WEIGHT>
352.88

> <EXACT_MASS>
352.1012268

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
34.640958641542625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-amino-6-benzyl-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate hydrochloride

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
3.9392405159999995

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.64624117968019

> <JCHEM_PKA_STRONGEST_BASIC>
7.509956772602203

> <JCHEM_POLAR_SURFACE_AREA>
55.56

> <JCHEM_REFRACTIVITY>
90.04700000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tinoridine hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002331

> <NAME>
Tinoridine hydrochloride

> <DRUG_DRUGBANK_ID>
DB13001

> <DRUG_NAME>
Tinoridine

> <CAS_NUMBER>
25913-34-2

> <UNII>
05IIB89IVA

$$$$