10668
  -OEChem-10051719353D

 34 35  0     1  0  0  0  0  0999 V2000
   -2.4740    0.9646    1.4206 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0709   -2.2483   -1.3461 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666    1.6774    0.4160 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9624    0.8864   -0.5990 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4671    1.0684   -0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4673    0.1297   -0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    1.3051   -1.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1108    1.5019    0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2228    1.2950    1.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8536    0.4970   -0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0165   -1.2261    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7771    0.5223   -1.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3626   -1.8181    1.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0499    0.9418   -0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7447   -3.1736    0.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0262    1.2144    0.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6337   -3.5377   -0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374   -0.1682   -0.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1256    2.0951   -0.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3855    2.3927   -2.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4384    0.9616   -2.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7756    0.8625   -2.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5017    1.9808   -0.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4095    0.4471    0.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    1.9973    1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7755    1.8677    2.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3939    0.2331    1.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1700    1.5329    1.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5745    0.2592   -2.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3704   -1.3313    2.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9378    1.0387   -1.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0827   -3.8476    1.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8460    1.5482    1.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8561   -4.4994   -0.8106 H   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
  4 18  1  0  0  0  0
  5  6  2  0  0  0  0
  5 19  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  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
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  2  0  0  0  0
 14 31  1  0  0  0  0
 15 17  2  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01444

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$