Mrv1652306231722382D          

 25 27  0  0  0  0            999 V2000
    5.3071   -2.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821   -2.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2272   -1.9072    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -1.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5620   -1.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -0.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -0.1848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091   -0.1848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380    0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7525    1.0527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4669    0.6402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1814    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8959    0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8959   -0.1848    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1814   -0.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4669   -0.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6104   -0.5973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    3.1152    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    0.6402    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 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
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  6  0  0  0
 12 24  1  0  0  0  0
 10 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13239

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@H]1CC[C@@H](CC1)NCC1=CC(Br)=CC(Br)=C1NC(=O)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C18H20Br2N2O2S/c19-12-8-11(10-21-13-3-5-14(23)6-4-13)17(15(20)9-12)22-18(24)16-2-1-7-25-16/h1-2,7-9,13-14,21,23H,3-6,10H2,(H,22,24)/t13-,14-

> <INCHI_KEY>
SSLHKNBKUBAHJY-HDJSIYSDSA-N

> <FORMULA>
C18H20Br2N2O2S

> <MOLECULAR_WEIGHT>
488.24

> <EXACT_MASS>
485.961225

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
43.1680924379896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[2,4-dibromo-6-({[(1r,4r)-4-hydroxycyclohexyl]amino}methyl)phenyl]thiophene-2-carboxamide

> <ALOGPS_LOGP>
4.13

> <JCHEM_LOGP>
4.486418079666667

> <ALOGPS_LOGS>
-5.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.256645341229792

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.225862148944467

> <JCHEM_PKA_STRONGEST_BASIC>
8.839815300133557

> <JCHEM_POLAR_SURFACE_AREA>
61.36

> <JCHEM_REFRACTIVITY>
109.6587

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
neltenexine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13239

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Neltenexine

> <SYNONYMS>
Neltenexine

$$$$