Mrv0541 09131211552D          

 29 31  0  0  0  0            999 V2000
   -4.8280    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3385    2.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6240    2.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0529    2.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3367    3.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1251    3.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0905    2.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7320    3.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3087    2.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7674    2.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2003    0.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3839    0.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8050    2.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5934   -0.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8051   -0.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9155    2.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1722    1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7039    2.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7770    0.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4819    2.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2339    2.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6215   -1.2300    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5194    2.4181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0053    1.4592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1963    2.4181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4819    1.1806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6974   -0.0736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3163    0.3484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5928    0.7448    0.0000 S   0  0  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  END
> <DATABASE_ID>
DB09289

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C2=CC=CC=C2C(NCCCCCCC(O)=O)C2=C(C=C(Cl)C=C2)S1(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H25ClN2O4S/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)

> <INCHI_KEY>
JICJBGPOMZQUBB-UHFFFAOYSA-N

> <FORMULA>
C21H25ClN2O4S

> <MOLECULAR_WEIGHT>
436.952

> <EXACT_MASS>
436.122355695

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.12984427522994957

> <JCHEM_AVERAGE_POLARIZABILITY>
45.73700111486019

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-({6-chloro-10-methyl-9,9-dioxo-9lambda6-thia-10-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl}amino)heptanoic acid

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
1.5431322212128615

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <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>
86.71000000000001

> <JCHEM_REFRACTIVITY>
113.40649999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09289

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Tianeptine

> <SYNONYMS>
Tianeptina; Tianeptine

> <INTERNATIONAL_BRANDS>
Coaxil; Neptine; Salymbra; Stablon; Tatinol; Tianeurax; Zinosal

> <SALTS>
Tianeptine sodium

$$$$