89792952
  -OEChem-12152015023D

 50 52  0     0  0  0  0  0  0999 V2000
    6.2735    0.4917    0.9756 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2494   -2.3575    1.2013 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8369   -0.2779    1.4422 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0591   -1.2483   -0.4845 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0117    3.2096   -0.8950 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5516    1.1633    2.0478 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5239   -0.1952    1.2659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3346    2.7178    0.9295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3019    0.4811   -0.5681 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6346    0.4477   -0.3976 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6570   -0.6208   -0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2291   -0.8126   -0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5329   -1.1829   -0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9654   -1.3734   -0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6359   -1.4312    0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4152   -0.3646    0.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6620   -1.4457   -1.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7082    1.6294   -1.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8327   -0.7228    0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9656   -0.5499    0.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7189   -1.6308   -1.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2021   -0.6477    0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8211   -0.4633    0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4906   -2.4679   -1.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7274   -1.7421   -0.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8716   -2.6522   -1.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1986   -1.1352    0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0263    2.5649   -0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5990    1.7146   -0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2642    4.1385   -0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8139    4.7635   -0.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5034   -2.3955    0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8425    0.1239    1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2824   -1.7938   -2.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9920    1.2541   -1.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4916    2.1817   -1.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5549   -0.2125    1.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1180   -2.1008   -2.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4373    0.4181    0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8634   -3.2188   -1.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7995   -1.9027   -0.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2809   -3.5072   -1.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2735    2.4614    0.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0718    1.2299   -1.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6578    2.1851   -0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9346    4.9181    0.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1946    3.6114    0.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4820    3.9934   -1.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4060    5.4807   -0.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3717    5.2781   -1.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 22  1  0  0  0  0
  1 29  1  0  0  0  0
  2 27  1  0  0  0  0
  3 27  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  5 30  1  0  0  0  0
  8 28  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  2  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  2  0  0  0  0
 13 21  1  0  0  0  0
 14 23  2  0  0  0  0
 14 24  1  0  0  0  0
 15 19  1  0  0  0  0
 15 32  1  0  0  0  0
 16 20  1  0  0  0  0
 16 33  1  0  0  0  0
 17 21  2  0  0  0  0
 17 34  1  0  0  0  0
 18 28  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 27  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  2  0  0  0  0
 23 39  1  0  0  0  0
 24 26  2  0  0  0  0
 24 40  1  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 29 43  1  0  0  0  0
 29 44  1  0  0  0  0
 29 45  1  0  0  0  0
 30 31  1  0  0  0  0
 30 46  1  0  0  0  0
 30 47  1  0  0  0  0
 31 48  1  0  0  0  0
 31 49  1  0  0  0  0
 31 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16320

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC(=O)CN1N=C(C=C1C1=CC=C(C=C1)C1=CC(=CC=C1)S(C)(=O)=O)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C21H19F3N2O4S/c1-3-30-20(27)13-26-18(12-19(25-26)21(22,23)24)15-9-7-14(8-10-15)16-5-4-6-17(11-16)31(2,28)29/h4-12H,3,13H2,1-2H3

> <INCHI_KEY>
ZUMNJDGBYXHASJ-UHFFFAOYSA-N

> <FORMULA>
C21H19F3N2O4S

> <MOLECULAR_WEIGHT>
452.45

> <EXACT_MASS>
452.101762763

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.0327955584366457e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
43.198677317767945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-(5-{3'-methanesulfonyl-[1,1'-biphenyl]-4-yl}-3-(trifluoromethyl)-1H-pyrazol-1-yl)acetate

> <ALOGPS_LOGP>
4.32

> <JCHEM_LOGP>
3.7002503900000008

> <ALOGPS_LOGS>
-5.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.192137848230708

> <JCHEM_PKA_STRONGEST_BASIC>
0.30946426610950967

> <JCHEM_POLAR_SURFACE_AREA>
78.26

> <JCHEM_REFRACTIVITY>
120.31890000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-[(3R)-3-[1-({1-[(E)-{[(7S,9E,11S,12S,13S,14S,15R,16R,17S,18S,19E)-13-(acetyloxy)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1(28),2,4,9,19,21,25(29),26-octaen-26-yl]methylidene}amino]piperidin-4-yl}(methyl)amino)cyclopropyl]pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$