47472
  -OEChem-10051719203D

 42 44  0     1  0  0  0  0  0999 V2000
    0.6117    1.7973   -2.4142 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3586    2.1667    1.3899 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1706   -0.6812   -0.0766 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0307    0.4845   -1.0521 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0915   -2.2472   -0.0678 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1875   -2.8191   -0.4229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1209   -0.6958    0.0145 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4021   -0.5822   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6530   -2.1068   -0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2716   -1.4933    0.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540   -1.2882    0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3495    2.0384   -0.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7674   -1.7907    1.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9655   -2.8553   -0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4270   -2.0352   -0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4182   -0.3573    1.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0710   -2.1562    0.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7980   -1.8464   -0.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7891   -0.1685    1.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2061    2.5799   -1.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9479    2.7412    0.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4791   -0.9130    0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3250    3.7932   -0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4167    3.9544    1.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2801    4.4805    0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3317   -0.4368    1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6428   -0.7950   -1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7347    0.4319    0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1891   -2.8532    0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4444   -2.3958   -1.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0158   -1.3321    1.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0375   -2.5460    0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3048   -1.2786    1.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6740   -3.3062   -1.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049   -2.7627   -1.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8889    0.2288    2.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9307   -1.9795    1.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3225   -2.4334   -1.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3065    0.5626    1.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2103    4.2188   -1.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8736    4.5048    1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1336    5.4250    0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 14  2  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 20  2  0  0  0  0
 12 21  1  0  0  0  0
 13 17  2  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 18  1  0  0  0  0
 15 35  1  0  0  0  0
 16 19  2  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 22  2  0  0  0  0
 18 38  1  0  0  0  0
 19 22  1  0  0  0  0
 19 39  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 40  1  0  0  0  0
 24 25  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00639

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClC1=CC=C(CCC(CN2C=CN=C2)SC2=C(Cl)C=CC=C2Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H17Cl3N2S/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22/h1-5,7-8,10-11,13,16H,6,9,12H2

> <INCHI_KEY>
SWLMUYACZKCSHZ-UHFFFAOYSA-N

> <FORMULA>
C19H17Cl3N2S

> <MOLECULAR_WEIGHT>
411.776

> <EXACT_MASS>
410.017802365

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.24552456083117816

> <JCHEM_AVERAGE_POLARIZABILITY>
41.006649492201475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[4-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)sulfanyl]butyl]-1H-imidazole

> <ALOGPS_LOGP>
6.70

> <JCHEM_LOGP>
6.552484297333333

> <ALOGPS_LOGS>
-5.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.5124498363668195

> <JCHEM_POLAR_SURFACE_AREA>
17.82

> <JCHEM_REFRACTIVITY>
108.986

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.18e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$