9901946
  -OEChem-01051816333D

 41 43  0     0  0  0  0  0  0999 V2000
    3.1737    3.0017   -0.8658 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3724    2.0775    0.2749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2023   -2.5495    0.2551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5211   -0.0682   -0.5234 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9381    1.8058    0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2891    1.3270   -0.9705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5377    0.4254    0.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3181   -0.8601   -0.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5267   -2.2904   -0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2776   -3.1374   -0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9970   -3.2982    0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1236   -2.6270    0.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   -1.2452    0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7504   -0.1572    0.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0240    1.1602    0.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3704   -1.0459   -0.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9812    1.3355   -0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6628    0.2407   -1.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4705    2.4178    0.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0047    3.4875    0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4243    2.6441    0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2418    1.6394   -1.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8246    1.5973   -1.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2850   -0.0602    1.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5801    0.4309    1.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1178   -0.8942   -1.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279   -0.4142   -0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711   -2.2808    0.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3691   -2.7540   -0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0272   -3.1919   -1.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4595   -4.1523   -0.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4430    2.8986   -0.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2625   -3.3579   -0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8442   -4.3142    0.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8476   -2.5877    1.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0271   -3.2469    0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0083   -0.3134    1.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8955   -1.8903   -1.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4042    0.3872   -1.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7114    2.5260    1.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    4.5331    0.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 20  1  0  0  0  0
  2  5  1  0  0  0  0
  2 32  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  2  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05938

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1CN(CCCOCCC2=CC3=C(SC=C3)C=C2)C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H21NO2S/c18-15-11-17(12-15)6-1-7-19-8-4-13-2-3-16-14(10-13)5-9-20-16/h2-3,5,9-10,15,18H,1,4,6-8,11-12H2

> <INCHI_KEY>
HQNACSFBDBYLJP-UHFFFAOYSA-N

> <FORMULA>
C16H21NO2S

> <MOLECULAR_WEIGHT>
291.41

> <EXACT_MASS>
291.129300094

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
33.499406516949705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{3-[2-(1-benzothiophen-5-yl)ethoxy]propyl}azetidin-3-ol

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
2.2904529296666674

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.793803799965335

> <JCHEM_PKA_STRONGEST_BASIC>
7.23700174738234

> <JCHEM_POLAR_SURFACE_AREA>
32.7

> <JCHEM_REFRACTIVITY>
82.5982

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{3-[2-(1-benzothiophen-5-yl)ethoxy]propyl}azetidin-3-ol

> <JCHEM_VEBER_RULE>
1

$$$$