3BM
  Mrv0541 02241213092D          

 27 28  0  0  0  0            999 V2000
   -2.9234   -0.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6379   -0.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3524   -0.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3524   -1.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6379   -2.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9234   -1.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2090   -0.5821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2090    0.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4945    0.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4945    1.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2090    1.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9234    1.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9234    0.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7800    0.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0656    0.6554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7800   -0.5821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6489    0.2429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634    0.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0778    0.2429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7923    0.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0778   -0.5821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5068    0.2429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0669   -2.2321    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2090   -2.2321    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6379    0.2429    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6379    1.8929    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0778    0.8268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  6  1  0  0  0  0
  2  1  2  0  0  0  0
  3  2  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
  6 24  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
  9 14  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  8  2  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 15 14  1  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  6  0  0  0
 19 27  1  6  0  0  0
 20 22  1  0  0  0  0
 23  4  1  0  0  0  0
 26 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07046

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](O)(CO)CONC(=O)C1=CC=C(F)C(F)=C1NC1=CC=C(I)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C16H14ClF2IN2O4/c17-11-5-8(20)1-4-13(11)21-15-10(2-3-12(18)14(15)19)16(25)22-26-7-9(24)6-23/h1-5,9,21,23-24H,6-7H2,(H,22,25)/t9-/m1/s1

> <INCHI_KEY>
FCADPEDUULETPK-SECBINFHSA-N

> <FORMULA>
C16H14ClF2IN2O4

> <MOLECULAR_WEIGHT>
498.648

> <EXACT_MASS>
497.965484483

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0599276723008211e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
39.629210391182994

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-chloro-4-iodophenyl)amino]-N-[(2R)-2,3-dihydroxypropoxy]-3,4-difluorobenzamide

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
4.436546954333334

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.759885258178986

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.98258464516668

> <JCHEM_PKA_STRONGEST_BASIC>
-2.969857538559772

> <JCHEM_POLAR_SURFACE_AREA>
90.82000000000001

> <JCHEM_REFRACTIVITY>
100.7244

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07046

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[(2-chloro-4-iodophenyl)amino]-N-{[(2R)-2,3-dihydroxypropyl]oxy}-3,4-difluorobenzamide

$$$$