7232
  -OEChem-07031819023D

 33 35  0     0  0  0  0  0  0999 V2000
    0.7165    1.6331   -0.3277 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2815    2.0797   -0.2377 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5125    0.1881   -0.2098 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1727   -0.2406   -0.0407 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9802    0.1406   -0.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6783    0.8774    0.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4276   -1.3194   -0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969    0.7629    0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9464   -1.4328   -0.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6466   -0.6931    0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9414    1.0335   -0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3202    0.7170   -0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5427   -0.4417    0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7222    0.6763    0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1938   -1.6837    0.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3414   -0.5656    0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5891   -1.7316    0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2223    0.6271   -1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3614    0.4665    1.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4166    1.9419    0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9655   -1.8098   -1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0935   -1.8690    0.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6653    1.2420    1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5419    1.3044   -0.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2765   -1.0204   -1.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2392   -2.4887   -0.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7319   -0.7359    0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4313   -1.1978    1.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2914   -0.2710    0.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3160    1.5826   -0.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6159   -2.6007    0.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4256   -0.6194    0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0882   -2.6886    0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 29  1  0  0  0  0
  4 11  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14200

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DEQZTKGFXNUBJL-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
C1CCC(CC1)NSC1=NC2=CC=CC=C2S1

> <INCHI_IDENTIFIER>
InChI=1S/C13H16N2S2/c1-2-6-10(7-3-1)15-17-13-14-11-8-4-5-9-12(11)16-13/h4-5,8-10,15H,1-3,6-7H2

> <INCHI_KEY>
DEQZTKGFXNUBJL-UHFFFAOYSA-N

> <FORMULA>
C13H16N2S2

> <MOLECULAR_WEIGHT>
264.41

> <EXACT_MASS>
264.075490871

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
30.058688096116676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine

> <ALOGPS_LOGP>
3.98

> <JCHEM_LOGP>
4.617399854333334

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.0844991807964695

> <JCHEM_POLAR_SURFACE_AREA>
24.92

> <JCHEM_REFRACTIVITY>
82.3999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine

> <JCHEM_VEBER_RULE>
1

$$$$