9799888
  -OEChem-10051722583D

 50 53  0     1  0  0  0  0  0999 V2000
   -4.7060   -0.5751   -1.8882 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8046   -1.1428    0.5001 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0496   -1.8169   -0.6105 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6522   -2.9565    1.2792 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0746   -0.3049   -1.6608 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4224    0.1898    0.2142 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1196    1.2750   -0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2010    0.2053    0.4137 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4982    2.6975   -0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5461    1.2485    0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7876    0.0686   -0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2540    3.2761    1.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5207    2.2250   -0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7644   -0.2619    0.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5801    0.2798   -1.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1495   -1.7917    1.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5286   -0.3873    0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2872    0.1546   -1.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7672   -0.1790   -1.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5706   -2.9270   -0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2828   -0.1950   -1.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6339   -0.1980   -0.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7702    0.1936    0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0258   -0.2454   -0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3217    0.5500    1.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5457    0.1123    0.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7066    0.5052    1.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2517    1.0026   -1.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1065    0.5198    1.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5462    2.7048   -0.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1397    3.3881   -0.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5037    1.4387    1.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9779    0.2487    0.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5229    2.6882    1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8555    4.2924    1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1774    3.3349    1.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5377    2.1046   -1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2676    3.2628   -0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5334    2.0448    0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427   -0.4344    1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3772    0.5178   -2.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0311   -1.4112    2.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3088   -0.6855    0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1152    0.3157   -3.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9017   -3.7399   -0.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0930   -0.4638   -2.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6870   -0.5511   -1.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6754    0.8583    2.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6204    0.0826    1.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1290    0.7798    2.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3 20  2  0  0  0  0
  4 16  2  0  0  0  0
  4 20  1  0  0  0  0
  5 19  1  0  0  0  0
  5 21  1  0  0  0  0
  5 46  1  0  0  0  0
  6 21  2  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 28  1  0  0  0  0
  8 11  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 17  1  0  0  0  0
 14 40  1  0  0  0  0
 15 18  2  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  2  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 18 44  1  0  0  0  0
 20 45  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 47  1  0  0  0  0
 25 27  1  0  0  0  0
 25 48  1  0  0  0  0
 26 27  2  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13083

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC(CC)C(N1C=NC=N1)C1=CC=C(NC2=NC3=CC=CC=C3S2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H23N5S/c1-3-15(4-2)20(26-14-22-13-23-26)16-9-11-17(12-10-16)24-21-25-18-7-5-6-8-19(18)27-21/h5-15,20H,3-4H2,1-2H3,(H,24,25)

> <INCHI_KEY>
SNFYYXUGUBUECJ-UHFFFAOYSA-N

> <FORMULA>
C21H23N5S

> <MOLECULAR_WEIGHT>
377.51

> <EXACT_MASS>
377.167416935

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
41.779446625868786

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{4-[2-ethyl-1-(1H-1,2,4-triazol-1-yl)butyl]phenyl}-1,3-benzothiazol-2-amine

> <ALOGPS_LOGP>
5.10

> <JCHEM_LOGP>
5.896668655000001

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.112877960338299

> <JCHEM_PKA_STRONGEST_BASIC>
2.7611318991469944

> <JCHEM_POLAR_SURFACE_AREA>
55.63

> <JCHEM_REFRACTIVITY>
120.39470000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
talarozole

> <JCHEM_VEBER_RULE>
0

$$$$