4BM
  Mrv0541 02241213122D          

 27 28  0  0  0  0            999 V2000
   -2.9248    1.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6392    0.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3537    1.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3537    1.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6392    2.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9248    1.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2103    0.5975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2103   -0.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4958   -0.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4958   -1.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2103   -1.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9248   -1.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9248   -0.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7813   -0.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0669   -0.6400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7813    0.5975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6476   -0.2275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3621   -0.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0765   -0.2275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7910   -0.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0765    0.5975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5055   -0.2275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0682    2.2475    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2103    2.2475    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6392   -0.2275    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6392   -1.8775    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0765   -0.8115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  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
  4 23  1  0  0  0  0
  5  6  2  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  1  0  0  0
 19 27  1  1  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07101

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](O)(CO)CONC(=O)C1=C(NC2=CC=C(I)C=C2F)C(F)=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H14F3IN2O4/c17-11-3-2-10(16(25)22-26-7-9(24)6-23)15(14(11)19)21-13-4-1-8(20)5-12(13)18/h1-5,9,21,23-24H,6-7H2,(H,22,25)/t9-/m1/s1

> <INCHI_KEY>
SUDAHWBOROXANE-SECBINFHSA-N

> <FORMULA>
C16H14F3IN2O4

> <MOLECULAR_WEIGHT>
482.193

> <EXACT_MASS>
481.995034981

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0942828718098376e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
37.55687250739562

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R)-2,3-dihydroxypropoxy]-3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]benzamide

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
3.9752042143333335

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.730007616616403

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.969353734579856

> <JCHEM_PKA_STRONGEST_BASIC>
-2.969857538559772

> <JCHEM_POLAR_SURFACE_AREA>
90.82000000000001

> <JCHEM_REFRACTIVITY>
96.13600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07101

> <SECONDARY_ACCESSION_NUMBERS>
DB11802

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Mirdametinib

> <SYNONYMS>
Benzamide, N-((2R)-2,3-dihydroxypropoxy)-3,4-difluoro-2-((2-fluoro-4-iodophenyl)amino)-; N-[(2R)-2,3 Dihydroxypropoxy]-3,4 Difluro-2 -[(2-Fluoro-4-Iodophenyl)Amino] Benzamide; PD 0325901; PD-0325901; PD0325901

$$$$