70980485
  -OEChem-12152013163D

 36 36  0     0  0  0  0  0  0999 V2000
    3.2154    1.9239    0.1838 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3651   -3.1446    0.6519 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7087   -1.1928   -0.8575 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1608    2.9160    0.3430 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2967    1.8563    1.1566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9362    0.4061   -0.1028 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9998   -0.6632   -0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2836   -0.1197    0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5893   -0.1153   -0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2554    1.0133    0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4898    0.3395    0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890   -1.0606   -0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1684    0.2052   -0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320   -0.7920    0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3312   -2.1922   -0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6662    0.4881    0.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6526   -2.0579    0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9382    2.1897   -1.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2868   -1.1653   -1.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0039   -1.4316    0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6150   -0.6296   -0.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2964   -0.8513    0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3178    0.3823    0.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5490    0.6116   -1.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6375    0.8883    0.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9315    1.5451    1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2661    1.7427   -0.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6193    1.0946   -0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -0.7122    0.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8854   -3.1808   -0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0373   -0.0217   -0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6979   -0.2176    1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3472    1.3143    0.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1497    2.1618   -2.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6826    1.4135   -1.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4168    3.1714   -1.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 11  1  0  0  0  0
  1 18  1  0  0  0  0
  2 17  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 16  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 28  1  0  0  0  0
 14 17  2  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16229

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCNCCOC1=CC(=CC(F)=C1)S(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H18FNO3S/c1-3-4-14-5-6-17-11-7-10(13)8-12(9-11)18(2,15)16/h7-9,14H,3-6H2,1-2H3

> <INCHI_KEY>
OSBPYFBXSLJHCR-UHFFFAOYSA-N

> <FORMULA>
C12H18FNO3S

> <MOLECULAR_WEIGHT>
275.34

> <EXACT_MASS>
275.099142781

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9977614262567657

> <JCHEM_AVERAGE_POLARIZABILITY>
28.0831150844564

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2-(3-fluoro-5-methanesulfonylphenoxy)ethyl](propyl)amine

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
1.3135119636666661

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.14982322411652

> <JCHEM_PKA_STRONGEST_BASIC>
9.649055305042726

> <JCHEM_POLAR_SURFACE_AREA>
55.4

> <JCHEM_REFRACTIVITY>
68.73819999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxoprop-1-en-1-yl]phenyl (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate

> <JCHEM_VEBER_RULE>
0

$$$$