Mrv1718012311722312D          

 17 17  0  0  0  0            999 V2000
    0.7146    0.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7188    0.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0062    0.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7188   -0.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0062   -0.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272    0.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4314   -0.8334    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0062    1.6460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020   -1.6460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566    0.8417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439    0.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1439   -0.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7188   -2.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7188    2.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439   -0.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566   -0.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  2  0  0  0  0
  4  6  1  0  0  0  0
  5  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7  1  1  0  0  0  0
  8  4  1  0  0  0  0
  9  3  1  0  0  0  0
 10  6  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14 10  1  0  0  0  0
 15  9  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
  2  4  2  0  0  0  0
M  END
> <DATABASE_ID>
DB13940

> <DATABASE_NAME>
drugbank

> <SMILES>
CCSC1=CC(OC)=C(CC(C)N)C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C13H21NO2S/c1-5-17-13-8-11(15-3)10(6-9(2)14)7-12(13)16-4/h7-9H,5-6,14H2,1-4H3

> <INCHI_KEY>
MCYCODJKXUJSAT-UHFFFAOYSA-N

> <FORMULA>
C13H21NO2S

> <MOLECULAR_WEIGHT>
255.38

> <EXACT_MASS>
255.129300094

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
29.148607922933525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[4-(ethylsulfanyl)-2,5-dimethoxyphenyl]propan-2-amine

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
2.370155079

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.91409899581225

> <JCHEM_POLAR_SURFACE_AREA>
44.480000000000004

> <JCHEM_REFRACTIVITY>
74.1883

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[4-(ethylsulfanyl)-2,5-dimethoxyphenyl]propan-2-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13940

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,5-Dimethoxy-4-ethylthioamphetamine

> <SYNONYMS>
2,5-Dimethoxy-4-ethylthioamphetamine; 4-(Ethylthio)-2,5-dimethoxy-alpha-methylbenzeneethanamine; ALEPH-2

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