3050408
  -OEChem-03032022423D

 45 47  0     0  0  0  0  0  0999 V2000
    5.9245   -0.3915   -0.6626 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6487   -2.6358   -0.4212 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8122   -2.7743   -0.1651 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787   -1.9125    1.4135 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9504    2.4546    0.7274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0893    1.6288   -0.1532 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9667   -0.5812   -2.1060 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0332    0.2719    0.0091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8081   -2.4357    0.4609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2934   -2.4445   -0.2718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8488   -0.3451    0.1328 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1790   -0.3969   -0.3930 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0610   -2.3679    0.1943 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6073    0.3849    0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2140    2.2611   -0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2253    1.7830    0.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4105    1.5590   -0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6293   -0.0996    1.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4518    0.4515   -0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.6027    1.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0289    0.3945   -0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1181    1.7871    0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8204   -1.7498    0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0083    3.5221   -1.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3487    0.3844   -1.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3783    1.1920    0.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1721    1.0578   -0.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    1.8653    1.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2612   -1.7782   -0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7334   -1.9884    0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4004    0.3008   -0.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1181    1.9173   -1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7673   -0.9622    1.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3158    0.2315    1.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3833   -0.1887   -2.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2225    1.2521    1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7256    4.3407   -0.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2212    3.3835   -1.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9174    3.8346   -1.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3340    1.0033   -1.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1450    2.4396    2.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0780   -3.3735    0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8575    0.7156    0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1107   -0.3762   -1.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1650    1.1218   -1.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1 19  1  0  0  0  0
  1 30  1  0  0  0  0
  2 30  1  0  0  0  0
  3 30  1  0  0  0  0
  4 30  1  0  0  0  0
  5 16  1  0  0  0  0
  5 22  1  0  0  0  0
  6 21  2  0  0  0  0
  9 23  2  0  0  0  0
 10 29  2  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 11 23  1  0  0  0  0
 12 21  1  0  0  0  0
 12 29  1  0  0  0  0
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 13 23  1  0  0  0  0
 13 29  1  0  0  0  0
 13 42  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
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 15 24  1  0  0  0  0
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 17 32  1  0  0  0  0
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 18 33  1  0  0  0  0
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 19 26  1  0  0  0  0
 20 34  1  0  0  0  0
 22 27  2  0  0  0  0
 22 28  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 27  1  0  0  0  0
 25 35  1  0  0  0  0
 26 28  2  0  0  0  0
 26 36  1  0  0  0  0
 27 40  1  0  0  0  0
 28 41  1  0  0  0  0
 31 43  1  0  0  0  0
 31 44  1  0  0  0  0
 31 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11452

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C(=O)NC(=O)N(C1=O)C1=CC=C(OC2=CC=C(C=C2)S(=O)(=O)C(F)(F)F)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H14F3N3O6S/c1-10-9-11(24-16(26)22-15(25)23(2)17(24)27)3-8-14(10)30-12-4-6-13(7-5-12)31(28,29)18(19,20)21/h3-9H,1-2H3,(H,22,25,26)

> <INCHI_KEY>
VBUNOIXRZNJNAD-UHFFFAOYSA-N

> <FORMULA>
C18H14F3N3O6S

> <MOLECULAR_WEIGHT>
457.38

> <EXACT_MASS>
457.055540846

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.27655839743405347

> <JCHEM_AVERAGE_POLARIZABILITY>
39.35464488896408

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-3-[3-methyl-4-(4-trifluoromethanesulfonylphenoxy)phenyl]-1,3,5-triazinane-2,4,6-trione

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
4.032926635666667

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.4176166298968536

> <JCHEM_PKA_STRONGEST_BASIC>
-3.711467991173906

> <JCHEM_POLAR_SURFACE_AREA>
113.09

> <JCHEM_REFRACTIVITY>
99.4144

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,4'-dihydroxy-10,10'-dioxo-5,5'-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-9H,9'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$