1444
  Mrv0541 02231215292D          

 17 18  0  0  1  0            999 V2000
    5.2616   -0.1133    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1261   -1.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.4598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5942    1.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4610   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4012    1.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060   -2.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137    0.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810   -2.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  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  6  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01444

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H17NS2/c1-11(15(2)3)10-12(13-6-4-8-16-13)14-7-5-9-17-14/h4-11H,1-3H3

> <INCHI_KEY>
CANBGVXYBPOLRR-UHFFFAOYSA-N

> <FORMULA>
C14H17NS2

> <MOLECULAR_WEIGHT>
263.421

> <EXACT_MASS>
263.080240929

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9789230011581129

> <JCHEM_AVERAGE_POLARIZABILITY>
29.390813606814113

> <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]dimethylamine

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
4.200094604666667

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.66693976131667

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
86.67060000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01444

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Dimethylthiambutene

> <SYNONYMS>
3-dimethylamino-1,1-bis(2-thienyl)-1-butene; 3-dimethylamino-1,1-di-(2'-thienyl)-1-butene; Dimethibutin; Dimethylthiambutene; Dimethylthiambutenum; Dimetiltiambutene; Dimetiltiambuteno; N,N-dimethyl-4,4-di(2-thienyl)-3-buten-2-amine; N,N,1-trimethyl-3,3-di-2-thienylallylamine; N,N,1-trimethyl-3,3-di(2-thienyl)-2-propenylamine; Ohton

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