8730
  -OEChem-10051719163D

 35 36  0     1  0  0  0  0  0999 V2000
   -0.5390   -2.4896    2.6240 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0767   -0.7957   -3.2211 I   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5231   -0.3038   -0.4122 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8339    3.3302    1.0217 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3555   -1.8355   -0.4377 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7093    2.0459   -0.1136 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6802    2.0371   -1.2367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8616    2.3228    0.4860 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8770    0.8096    0.9068 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1512   -0.8186    0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4380    0.6255    0.7335 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6775   -1.0912    0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1085   -0.8780   -1.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9251   -1.5481    1.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0238   -1.5891   -0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5647   -1.7987    0.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7482   -1.1288   -1.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9914    1.6397   -0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2342   -0.7935   -0.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7360    0.4361    0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5919   -1.0040   -0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4787    0.0472   -0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6226    1.4874    0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9940    1.2929    0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5521   -1.5253    1.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6791   -1.0439   -0.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9411    0.8525    1.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7211   -0.5232   -1.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3969   -1.7044    2.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2260    0.1480    1.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0610    1.7382    1.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6799    0.6373    0.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9472   -1.9826   -0.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    2.6856   -0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7666    2.0058    0.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 15  1  0  0  0  0
  5 19  1  0  0  0  0
  6 18  1  0  0  0  0
  6 34  1  0  0  0  0
  7 18  2  0  0  0  0
  8 24  1  0  0  0  0
  8 35  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 18  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  2  0  0  0  0
 21 33  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00509

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
N[C@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m1/s1

> <INCHI_KEY>
XUIIKFGFIJCVMT-GFCCVEGCSA-N

> <FORMULA>
C15H11I4NO4

> <MOLECULAR_WEIGHT>
776.87

> <EXACT_MASS>
776.686681525

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.27612989324114223

> <JCHEM_AVERAGE_POLARIZABILITY>
49.38409121273857

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid

> <ALOGPS_LOGP>
1.15

> <JCHEM_LOGP>
3.7273070498224867

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.426761076989792

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.27345586539235944

> <JCHEM_PKA_STRONGEST_BASIC>
9.433364269995794

> <JCHEM_POLAR_SURFACE_AREA>
92.78000000000002

> <JCHEM_REFRACTIVITY>
126.788

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$