Mrv0541 05041412542D          

 32 34  0  0  1  0            999 V2000
    1.5470    6.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5450    1.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1963    2.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0304    2.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2054    2.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7501    1.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4454    5.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0911    3.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2616    3.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0718    0.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130    3.9262    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0987    1.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7941    4.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6255    2.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3765    5.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3209    3.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8497    4.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5010    3.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6179    3.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206    1.8269    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6159    4.3863    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6695    3.0347    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204    0.1877    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.9742    3.1785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6715    4.6739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0835    3.1066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3862    4.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4689    3.5249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8205    4.4713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7251    6.0255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1447    3.9981    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4398    3.2504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  1  0  0  0  0
 10  2  1  0  0  0  0
 10  6  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 14  3  1  0  0  0  0
 14 12  2  0  0  0  0
 15  7  1  0  0  0  0
 16 13  1  0  0  0  0
 17 15  2  0  0  0  0
 18 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19  4  1  0  0  0  0
 19  5  1  0  0  0  0
 19  8  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 16  1  0  0  0  0
 23 10  1  0  0  0  0
 24 14  1  0  0  0  0
 24 18  1  0  0  0  0
 25 17  1  0  0  0  0
 26  9  1  0  0  0  0
 11 27  1  1  0  0  0
 30  1  1  0  0  0  0
 30 15  1  0  0  0  0
 31 19  1  0  0  0  0
 31 25  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  2  0  0  0  0
 11 32  1  1  0  0  0
M  END
> <DATABASE_ID>
DB06309

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](O)(CO)CC1(CC1)S(=O)(=O)NC1=C(OC)C=C(F)C(F)=C1NC1=C(F)C=C(I)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20F3IN2O5S/c1-30-15-7-13(21)16(22)18(24-14-3-2-10(23)6-12(14)20)17(15)25-31(28,29)19(4-5-19)8-11(27)9-26/h2-3,6-7,11,24-27H,4-5,8-9H2,1H3/t11-/m0/s1

> <INCHI_KEY>
RDSACQWTXKSHJT-NSHDSACASA-N

> <FORMULA>
C19H20F3IN2O5S

> <MOLECULAR_WEIGHT>
572.337

> <EXACT_MASS>
572.008970485

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.38157870465208815

> <JCHEM_AVERAGE_POLARIZABILITY>
46.340403617640376

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-6-methoxyphenyl}-1-[(2S)-2,3-dihydroxypropyl]cyclopropane-1-sulfonamide

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
2.5711134836666663

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.701442464356681

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.209700668626857

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9695543191186853

> <JCHEM_POLAR_SURFACE_AREA>
107.89

> <JCHEM_REFRACTIVITY>
116.29469999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06309

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Refametinib

> <SYNONYMS>
Refametinib

$$$$