447701
  -OEChem-10051719583D

 36 36  0     1  0  0  0  0  0999 V2000
    5.1111    2.2032    0.4676 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.7846   -3.4878   -1.2935 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7918    0.7307    1.6752 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4272   -0.7371   -0.8439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4696    1.8897   -1.8962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4837   -0.3229   -1.3213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1990   -1.4417   -0.3446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6614    1.7393    0.2822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6620   -1.1710    0.3482 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7547    0.3089    0.4314 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2788   -0.2386    1.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6547   -0.3720    0.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1673   -0.0032    0.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0119   -1.5582    0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.6946    0.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0287    2.4095   -0.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8086    0.5715    0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2834   -1.6813   -0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9955   -1.6696    0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1818   -0.6164   -0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546    3.8998   -0.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0107   -1.1472   -0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6119   -0.1415   -0.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0362   -1.2261    1.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3287    0.3909    2.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3803    2.2850    1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3004   -2.3791    0.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2333    1.6147    1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0742   -1.7067   -0.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9553   -2.7591    0.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3052   -1.3780    1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9006    4.3573   -1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6535    4.3091   -0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1151    4.1352   -0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9089    0.0958   -0.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1635    0.0028   -1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 13  2  0  0  0  0
  4 20  1  0  0  0  0
  4 35  1  0  0  0  0
  5 16  2  0  0  0  0
  6 22  1  0  0  0  0
  6 36  1  0  0  0  0
  7 22  2  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 26  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  2  0  0  0  0
 15 28  1  0  0  0  0
 16 21  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  2  0  0  0  0
 19 22  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02598

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(=O)N[C@@H](CC1=CC(I)=C(O)C(I)=C1)C(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H14I2N2O5/c1-6(18)17-10(13(22)16-5-11(19)20)4-7-2-8(14)12(21)9(15)3-7/h2-3,10,21H,4-5H2,1H3,(H,16,22)(H,17,18)(H,19,20)/t10-/m0/s1

> <INCHI_KEY>
SXRYVFRVDCDPKH-JTQLQIEISA-N

> <FORMULA>
C13H14I2N2O5

> <MOLECULAR_WEIGHT>
532.0696

> <EXACT_MASS>
531.899208408

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.3570633312578977

> <JCHEM_AVERAGE_POLARIZABILITY>
38.23563603424236

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2S)-2-acetamido-3-(4-hydroxy-3,5-diiodophenyl)propanamido]acetic acid

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
1.3455020513333333

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.2553901238511616

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5432603028891902

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9477650758015153

> <JCHEM_POLAR_SURFACE_AREA>
115.73000000000002

> <JCHEM_REFRACTIVITY>
96.06949999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$