1468
  Mrv0541 02231215302D          

 18 19  0  0  1  0            999 V2000
    5.2616   -0.3195    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1261   -1.7065    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.2535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5942    0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4610   -1.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4012    1.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060   -2.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137    0.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810   -2.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2 12  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01468

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN(C)C(C)C=C(C1=CC=CS1)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C15H19NS2/c1-4-16(3)12(2)11-13(14-7-5-9-17-14)15-8-6-10-18-15/h5-12H,4H2,1-3H3

> <INCHI_KEY>
MORSAEFGQPDBKM-UHFFFAOYSA-N

> <FORMULA>
C15H19NS2

> <MOLECULAR_WEIGHT>
277.448

> <EXACT_MASS>
277.095890993

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9887187729097668

> <JCHEM_AVERAGE_POLARIZABILITY>
31.01812774409736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[4,4-bis(thiophen-2-yl)but-3-en-2-yl](ethyl)methylamine

> <ALOGPS_LOGP>
4.61

> <JCHEM_LOGP>
4.556902559333333

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.942716438603346

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
91.41920000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01468

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Ethylmethylthiambutene

> <SYNONYMS>
Ethylmethylthiambutene

$$$$