11826859
  -OEChem-05201911053D

 50 51  0     0  0  0  0  0  0999 V2000
    2.2378   -4.2564    0.0691 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.4894    3.2372   -0.6989 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8251    1.5145   -0.7220 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1883    2.3744    1.1772 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6261   -0.4402   -1.1558 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4800    1.2010    0.1645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7006   -2.0274    1.2959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2977    1.0635   -1.3038 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2610    1.7430    0.4582 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2879   -1.3456    0.8545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4195   -0.5509    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7069   -0.0817    0.5512 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9028    0.1907   -1.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2791   -1.4439    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6005    1.1617   -0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6170   -0.9773    0.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8880    0.9899   -2.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9725   -0.8993   -1.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1026   -1.7762    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0047   -0.9159   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2749    0.6795   -0.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4565    1.5588   -0.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1495    1.1445   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4855   -2.8160    0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4362   -1.1877   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9065   -3.1564    0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9806   -0.4721    1.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876   -3.6763    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7913    2.0837   -0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8289    2.0377    1.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3082    1.9867    1.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1078    3.0567    1.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8355    1.5131   -2.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6903    0.3376   -3.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0879    1.7394   -2.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9084   -0.5162   -1.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2356   -1.3122   -0.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6484   -1.7399   -1.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2040    0.1493    0.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3510    2.5253   -1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4606   -3.2843   -0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7740   -0.4638    0.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9361   -1.4853    1.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2166    0.2051    1.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5567   -4.7502    0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3373    1.6637    2.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4866    3.0608    1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7514    1.0171    1.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1768    2.9539    1.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7157    4.0464    1.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 29  1  0  0  0  0
  3 29  1  0  0  0  0
  4 29  1  0  0  0  0
  5 13  1  0  0  0  0
  5 25  1  0  0  0  0
  6 23  1  0  0  0  0
  6 30  1  0  0  0  0
  7 16  2  0  0  0  0
  8 21  2  0  0  0  0
  9 23  2  0  0  0  0
 10 25  2  0  0  0  0
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 11 16  1  0  0  0  0
 11 21  1  0  0  0  0
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 12 16  1  0  0  0  0
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 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 23  1  0  0  0  0
 14 20  2  0  0  0  0
 14 24  1  0  0  0  0
 15 22  2  0  0  0  0
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 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
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 19 20  1  0  0  0  0
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 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 22 40  1  0  0  0  0
 24 28  2  0  0  0  0
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 26 28  1  0  0  0  0
 27 42  1  0  0  0  0
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 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
 30 31  1  0  0  0  0
 30 46  1  0  0  0  0
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 31 32  2  0  0  0  0
 31 48  1  0  0  0  0
 32 49  1  0  0  0  0
 32 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15261

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C(=O)N(C(=O)C=C1C(F)(F)F)C1=CC=C(Cl)C(=C1)C(=O)OC(C)(C)C(=O)OCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C20H18ClF3N2O6/c1-5-8-31-17(29)19(2,3)32-16(28)12-9-11(6-7-13(12)21)26-15(27)10-14(20(22,23)24)25(4)18(26)30/h5-7,9-10H,1,8H2,2-4H3

> <INCHI_KEY>
JEDYYFXHPAIBGR-UHFFFAOYSA-N

> <FORMULA>
C20H18ClF3N2O6

> <MOLECULAR_WEIGHT>
474.815

> <EXACT_MASS>
474.08054864

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
42.11463956174717

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
prop-2-en-1-yl 2-{2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]benzoyloxy}-2-methylpropanoate

> <ALOGPS_LOGP>
4.14

> <JCHEM_LOGP>
4.014559528666666

> <ALOGPS_LOGS>
-6.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5973056598569562

> <JCHEM_POLAR_SURFACE_AREA>
93.22000000000001

> <JCHEM_REFRACTIVITY>
108.1146

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.35e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

$$$$