101676518
  -OEChem-09091918103D

 47 47  0     0  0  0  0  0  0999 V2000
    0.8860    3.0274    0.8954 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2857   -0.1981    2.3829 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9926   -1.8133    1.1137 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4089    1.5690    0.3205 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2645    0.5225    0.7547 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9617   -0.1808   -1.8168 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8548   -1.1668   -1.3630 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8227    0.9481   -1.8941 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9770   -1.7871   -0.8933 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5081   -2.0478    0.3038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7548    0.3755   -1.9200 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0805    0.2339    0.6632 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2516    1.1410    0.2115 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8556    0.2015    0.1762 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2771   -0.6538    1.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6743    1.2940    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4220    0.0169    0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9711    0.5626   -0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0164    0.3583    0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7178    0.3673    0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3189   -0.6688   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8522   -0.9196    0.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0253   -0.7663   -0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3743    0.6861   -0.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2787    1.6963    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0657    1.5987    0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1605   -0.0181   -1.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5872   -1.0019    0.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0836   -0.8126    0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6316   -2.5639    0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0008    2.1243    0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8549    1.5737   -1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0587   -0.8077   -0.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2051   -0.2469    1.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4579   -1.7527   -0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5265    1.0939    0.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8827    1.3588    1.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    2.6576    0.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0514    0.4401   -0.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2620   -1.8513   -0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3940   -1.2524    1.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4558    0.0107    0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3314   -0.5952   -0.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6184   -1.7224    0.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1265   -3.4067   -0.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3890   -1.9698    0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9034   -2.9553    0.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  1  0  0  0  0
  4 19  1  0  0  0  0
  5 19  1  0  0  0  0
  6 27  1  0  0  0  0
  7 27  1  0  0  0  0
  8 27  1  0  0  0  0
  9 21  1  0  0  0  0
  9 30  1  0  0  0  0
 10 22  2  0  0  0  0
 11 24  2  0  0  0  0
 12 20  1  0  0  0  0
 12 22  1  0  0  0  0
 12 36  1  0  0  0  0
 13 16  1  0  0  0  0
 13 24  1  0  0  0  0
 13 37  1  0  0  0  0
 14 17  1  0  0  0  0
 14 28  1  0  0  0  0
 14 39  1  0  0  0  0
 15 19  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 21  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  2  0  0  0  0
 19 27  1  0  0  0  0
 20 23  1  0  0  0  0
 20 26  2  0  0  0  0
 21 23  2  0  0  0  0
 23 35  1  0  0  0  0
 25 26  1  0  0  0  0
 25 38  1  0  0  0  0
 28 29  1  0  0  0  0
 28 40  1  0  0  0  0
 28 41  1  0  0  0  0
 29 42  1  0  0  0  0
 29 43  1  0  0  0  0
 29 44  1  0  0  0  0
 30 45  1  0  0  0  0
 30 46  1  0  0  0  0
 30 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02779

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCNCCN=C(O)C1=C(OC)C=C(N=C(O)C(F)(F)C(F)(F)C(F)(F)F)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H17ClF7N3O3/c1-3-25-4-5-26-12(28)8-6-9(17)10(7-11(8)30-2)27-13(29)14(18,19)15(20,21)16(22,23)24/h6-7,25H,3-5H2,1-2H3,(H,26,28)(H,27,29)

> <INCHI_KEY>
PAACMXKLSOMBNB-UHFFFAOYSA-N

> <FORMULA>
C16H17ClF7N3O3

> <MOLECULAR_WEIGHT>
467.77

> <EXACT_MASS>
467.0846663

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
38.23898922184654

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-N-[2-(ethylamino)ethyl]-4-[(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutylidene)amino]-2-methoxybenzene-1-carboximidic acid

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
2.327756640081592

> <ALOGPS_LOGS>
-5.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
6.498704160738094

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.201233882309964

> <JCHEM_PKA_STRONGEST_BASIC>
9.907764496391149

> <JCHEM_POLAR_SURFACE_AREA>
86.44000000000001

> <JCHEM_REFRACTIVITY>
95.26010000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-chloro-N-[2-(ethylamino)ethyl]-4-[(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutylidene)amino]-2-methoxybenzenecarboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$