25163987
  -OEChem-10051720553D

 40 41  0     1  0  0  0  0  0999 V2000
   -2.2251    5.9865   -0.8262 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0081    2.0803    2.6592 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5509   -0.0943    0.1530 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7788   -2.4309   -0.5215 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8943   -1.5596   -0.3321 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1945   -0.5120    0.9252 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9312    1.0484   -0.5701 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2639   -3.0925    1.1423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8182    0.0333    0.5683 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5028   -1.5375   -0.5446 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4414   -1.1855    0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6937   -2.3542    0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9280   -0.2666   -0.4576 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4193   -0.2813   -0.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1236    1.3756    0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8215   -1.2111    0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5298    1.0849   -0.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3261   -3.5486   -0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7785   -2.3618    0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4537   -2.4056   -0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7060   -3.5743   -0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7924    2.4023    1.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7703    1.6705   -0.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1080    3.7238    0.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0859    2.9918   -1.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7547    4.0184   -0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4137   -1.0759   -1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1943   -0.0636   -1.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375    0.4741   -0.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0119   -0.0758    1.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1057    1.8848   -0.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3677    1.3178   -1.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7551   -4.4661   -0.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1987   -4.5038   -0.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1286   -0.9054   -1.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0135    0.8987   -1.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8477    4.5214    1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5838    3.2003   -2.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7660    0.1907    1.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2858    1.9212   -0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 22  1  0  0  0  0
  3 16  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6 13  1  0  0  0  0
  6 39  1  0  0  0  0
  7 17  1  0  0  0  0
  7 40  1  0  0  0  0
  8 19  2  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 30  1  0  0  0  0
 10 19  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 22  2  0  0  0  0
 15 23  1  0  0  0  0
 16 20  2  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 21  2  0  0  0  0
 18 33  1  0  0  0  0
 20 21  1  0  0  0  0
 21 34  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 36  1  0  0  0  0
 24 26  2  0  0  0  0
 24 37  1  0  0  0  0
 25 26  1  0  0  0  0
 25 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07046

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$