9826528
  -OEChem-10051720563D

 40 41  0     1  0  0  0  0  0999 V2000
    6.8082    3.0947    0.5871 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.0337   -1.8022   -0.7627 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2768   -4.4117   -0.5648 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399    2.5585   -1.6433 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6674    0.3033    0.5909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2794    1.0850    1.3233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9366    2.1640   -0.6202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0528    0.6885    1.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2671    0.2587   -0.2258 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7341   -0.7084    0.2953 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8606   -1.0900   -0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4221   -1.4360    0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8018    1.2537   -0.0134 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7674    0.1720   -0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5084    0.8957   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7790   -2.1022   -0.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8258   -2.7525    0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9944    1.1505   -0.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4256   -0.3821    0.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3950   -3.4394   -0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0927   -3.7645    0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8196    2.0485   -0.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4349    0.3758    0.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0510    2.6782   -0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6662    1.0055    1.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9745    2.1566    0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3509    2.2507   -0.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2159   -0.8199   -0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4096    0.2627   -1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5305    0.8867   -0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5018    0.1843   -0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6915    1.2935   -1.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8208   -3.0451    0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2035   -4.8060    0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0749   -1.5460   -0.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2127   -0.5032    1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2704    3.5740   -1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3690    0.5860    1.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6824    0.2024    1.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1925    2.0287    0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 16  1  0  0  0  0
  3 20  1  0  0  0  0
  4 22  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 18  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 17  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  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 21  2  0  0  0  0
 17 33  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  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>
DB07101

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$