9842945
  -OEChem-12152013153D

 49 52  0     1  0  0  0  0  0999 V2000
    8.5195    0.6202   -0.0927 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0722    1.9786   -0.9668 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1719    1.7430    1.1926 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2386    0.3828    0.1149 N   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2428   -1.4898    0.5796 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5666    0.6875    1.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570    0.7051    0.9294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0708   -0.9632   -0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6661    0.5133    0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4779   -0.5004    0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5437   -1.2608   -0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998    0.3252   -0.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9250   -0.8036    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9695    0.4777   -0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8642    0.2288    0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7261   -0.6354   -0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3544   -2.1234   -0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5606    1.7295   -0.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1029   -0.5002   -0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2256   -0.0571   -0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7134    0.7663   -0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9279    1.8756   -0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7156   -2.4091   -0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -1.3762   -0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2267    1.0469    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9157   -1.5792    0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0863    0.8801    0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7929   -0.2621    0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3843   -0.0449    2.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3047    1.6750    1.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6354    0.7603    1.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2666    1.6153    0.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3115   -1.0671   -1.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3938   -1.7425    0.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9817   -0.2005    1.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8663    1.5162    0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8064   -2.1303   -1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3525   -0.6657   -1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1867    1.0450   -1.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5584    1.2660    0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2526   -1.6113   -0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601   -2.9589   -0.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9726    2.6024   -0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3748    2.8634   -0.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0477   -3.4367   -0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7071   -1.6191   -0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5089   -2.5816    0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5991    1.8344    0.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8584   -0.2143    0.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 26  2  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
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  8 33  1  0  0  0  0
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  9 36  1  0  0  0  0
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 28 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16204

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC(F)(F)C1=CC(=CC=C1)C1=CCN(CCC2=CC3=C(C=CN=C3)C=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C23H21F3N2/c24-23(25,26)22-3-1-2-20(15-22)19-8-12-28(13-9-19)11-7-17-4-5-18-6-10-27-16-21(18)14-17/h1-6,8,10,14-16H,7,9,11-13H2

> <INCHI_KEY>
ZXXHOPNSTZKWRI-UHFFFAOYSA-N

> <FORMULA>
C23H21F3N2

> <MOLECULAR_WEIGHT>
382.43

> <EXACT_MASS>
382.165683173

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0014647876303366

> <JCHEM_AVERAGE_POLARIZABILITY>
38.96731922513473

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-(2-{4-[3-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridin-1-yl}ethyl)isoquinoline

> <ALOGPS_LOGP>
5.02

> <JCHEM_LOGP>
5.013207112000001

> <ALOGPS_LOGS>
-5.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.866822595034225

> <JCHEM_POLAR_SURFACE_AREA>
16.130000000000003

> <JCHEM_REFRACTIVITY>
107.1043

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e-03 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>
1

$$$$