Mrv1572003291621342D          

 30 31  0  0  0  0            999 V2000
   -4.8694    0.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2970    1.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5825    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0115    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3781    2.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1664    2.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1318    1.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7733    1.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3500    1.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7259    1.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2417   -1.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4253   -0.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8463    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6348   -1.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8464   -1.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9569    1.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2136   -0.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7453    0.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8184   -0.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4404    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2753    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6629   -2.5329    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5608    1.1152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0467    0.1563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4404   -0.1222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1549    1.1152    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.7388   -1.3764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3577   -0.9545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6342   -0.5581    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8694    1.5277    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  0  0  0  0
 12 11  2  0  0  0  0
 13  7  1  0  0  0  0
 15 11  1  0  0  0  0
 15 14  2  0  0  0  0
 16  8  2  0  0  0  0
 17 12  1  0  0  0  0
 18  9  2  0  0  0  0
 18 16  1  0  0  0  0
 19 14  1  0  0  0  0
 19 17  2  0  0  0  0
 20 10  1  0  0  0  0
 21 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 15  1  0  0  0  0
 23 13  1  0  0  0  0
 23 21  1  0  0  0  0
 24  1  1  0  0  0  0
 24 18  1  0  0  0  0
 25 20  2  0  0  0  0
 26 20  1  0  0  0  0
 29 19  1  0  0  0  0
 29 24  1  0  0  0  0
 29 27  2  0  0  0  0
 29 28  2  0  0  0  0
M  CHG  2  26  -1  30   1
M  END
> <DATABASE_ID>
DBSALT001784

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].CN1C2=CC=CC=C2C(NCCCCCCC([O-])=O)C2=C(C=C(Cl)C=C2)S1(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H25ClN2O4S.Na/c1-24-18-9-6-5-8-16(18)21(23-13-7-3-2-4-10-20(25)26)17-12-11-15(22)14-19(17)29(24,27)28;/h5-6,8-9,11-12,14,21,23H,2-4,7,10,13H2,1H3,(H,25,26);/q;+1/p-1

> <INCHI_KEY>
ZLBSUOGMZDXYKE-UHFFFAOYSA-M

> <FORMULA>
C21H24ClN2NaO4S

> <MOLECULAR_WEIGHT>
458.93

> <EXACT_MASS>
458.1043004

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
45.25205491473199

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 7-({6-chloro-10-methyl-9,9-dioxo-9λ⁶-thia-10-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl}amino)heptanoate

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
1.5431322212128615

> <ALOGPS_LOGS>
-5.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.215903778886813

> <JCHEM_PKA_STRONGEST_BASIC>
7.813851824780686

> <JCHEM_POLAR_SURFACE_AREA>
89.53999999999999

> <JCHEM_REFRACTIVITY>
124.24359999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 7-({6-chloro-10-methyl-9,9-dioxo-9λ⁶-thia-10-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl}amino)heptanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001784

> <NAME>
Tianeptine sodium

> <DRUG_DRUGBANK_ID>
DB09289

> <DRUG_NAME>
Tianeptine

> <CAS_NUMBER>
30123-17-2

> <UNII>
YG0E19592I

$$$$