Mrv1652304281718072D          

 44 47  0  0  0  0            999 V2000
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   -1.5829    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2974    3.7125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7263    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0118   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8684   -1.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1540   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8684   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4408   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4408    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1552   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1540   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2974   -2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5604   -2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7262   -1.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4407   -0.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7262    0.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2973   -1.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1552    0.3781    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8697   -0.0343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1552    1.2031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3687   -0.4186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 14  9  1  0  0  0  0
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 16 19  2  0  0  0  0
 15 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
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 31 20  2  0  0  0  0
 27 32  1  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  6  1  1  0  0  0  0
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  5  7  1  0  0  0  0
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  1  8  1  0  0  0  0
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  2  9  1  0  0  0  0
 41 44  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002378

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=C(C=C1)S(O)(=O)=O.CC1=C(C=CC(F)=C1)C1=NC(NC(CO)CO)=NC2=C1C=CC(=O)N2C1=C(F)C=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C23H19F3N4O3.C7H8O3S/c1-12-9-13(24)5-6-15(12)20-16-7-8-19(33)30(21-17(25)3-2-4-18(21)26)22(16)29-23(28-20)27-14(10-31)11-32;1-6-2-4-7(5-3-6)11(8,9)10/h2-9,14,31-32H,10-11H2,1H3,(H,27,28,29);2-5H,1H3,(H,8,9,10)

> <INCHI_KEY>
ONQKJJNSLLVYHF-UHFFFAOYSA-N

> <FORMULA>
C30H27F3N4O6S

> <MOLECULAR_WEIGHT>
628.62

> <EXACT_MASS>
628.160340268

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
43.25716331630381

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methylbenzene-1-sulfonic acid; 8-(2,6-difluorophenyl)-2-[(1,3-dihydroxypropan-2-yl)amino]-4-(4-fluoro-2-methylphenyl)-7H,8H-pyrido[2,3-d]pyrimidin-7-one

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
3.595844110333333

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.992112106128413

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.383870871467522

> <JCHEM_PKA_STRONGEST_BASIC>
1.741704517004652

> <JCHEM_POLAR_SURFACE_AREA>
98.58000000000001

> <JCHEM_REFRACTIVITY>
117.99969999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-(2,6-difluorophenyl)-2-[(1,3-dihydroxypropan-2-yl)amino]-4-(4-fluoro-2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one; toluenesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002378

> <NAME>
Dilmapimod tosylate

> <DRUG_DRUGBANK_ID>
DB12140

> <DRUG_NAME>
Dilmapimod

> <CAS_NUMBER>
937169-00-1

> <UNII>
7R1193W65J

$$$$