71768094
  -OEChem-10051722023D

 44 46  0     0  0  0  0  0  0999 V2000
    0.1915    0.1951   -1.4461 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1050    2.5309   -0.0034 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.4894    0.2211    0.0956 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0554    2.4168    1.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7131    1.8580   -1.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7914    0.9453    1.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4566    0.3834   -1.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7711   -0.9791    0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5461   -1.1300   -0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3078   -2.0383    0.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1424   -2.3405   -0.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6194   -3.2487    0.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3943   -3.3998    0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7322    0.4247   -0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9644    0.2628   -1.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6819    0.7769    0.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1464    0.4529   -0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0963    0.8048    0.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8640    0.9670    1.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0704   -0.1113   -2.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3601    1.0079    1.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2953    3.5253   -0.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9908    2.1357    0.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4268    2.9402    1.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1628    2.9281    0.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8200    2.3691   -1.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5357    1.9990   -1.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9495    0.8717    2.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0866   -0.0843   -1.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3938   -0.1216   -0.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6657    0.4958    1.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2641   -1.9427    1.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0951   -2.4888   -0.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0379   -4.0741    1.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1406   -4.3430    0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7353    0.9179    1.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1109    0.3269   -0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8115    1.2410    2.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6029   -1.0843   -2.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    0.6484   -3.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1139   -0.1931   -2.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7115    0.0535    2.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1434    1.4299    0.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2135    1.7067    2.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 28  1  0  0  0  0
  6 31  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  2  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  1  0  0  0  0
 16 19  2  0  0  0  0
 16 36  1  0  0  0  0
 17 18  2  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_ID>
DBMET01391

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC(C)=C(SC2=CC=CC=C2N2CC[NH2+]CC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3/p+1

> <INCHI_KEY>
YQNWZWMKLDQSAC-UHFFFAOYSA-O

> <FORMULA>
C18H23N2S

> <MOLECULAR_WEIGHT>
299.46

> <EXACT_MASS>
299.157646343

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
35.276707977163596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{2-[(2,4-dimethylphenyl)sulfanyl]phenyl}piperazin-1-ium

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
4.7609535586666665

> <ALOGPS_LOGS>
-6.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.84631496768157

> <JCHEM_POLAR_SURFACE_AREA>
19.85

> <JCHEM_REFRACTIVITY>
105.42339999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.00e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{2-[(2,4-dimethylphenyl)sulfanyl]phenyl}piperazin-1-ium

> <JCHEM_VEBER_RULE>
1

$$$$