1533
  Mrv0541 02231215322D          

 19 20  0  0  1  0            999 V2000
    5.9762   -0.3195    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8405   -1.7065    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.2535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3087    0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1754   -1.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1157    1.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205   -2.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282    0.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955   -2.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 18  1  0  0  0  0
  2 13  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01533

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H21NS2/c1-4-17(5-2)13(3)12-14(15-8-6-10-18-15)16-9-7-11-19-16/h6-13H,4-5H2,1-3H3

> <INCHI_KEY>
CBYWMRHUUVRIAF-UHFFFAOYSA-N

> <FORMULA>
C16H21NS2

> <MOLECULAR_WEIGHT>
291.475

> <EXACT_MASS>
291.111541057

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9939997217424779

> <JCHEM_AVERAGE_POLARIZABILITY>
33.69012171588281

> <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]diethylamine

> <ALOGPS_LOGP>
5.15

> <JCHEM_LOGP>
4.913710514

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.219214871954446

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
96.16780000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01533

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Diethylthiambutene

> <SYNONYMS>
Diethylthiambutene

$$$$