644280
  -OEChem-06241916313D

 35 36  0     1  0  0  0  0  0999 V2000
   -0.5815   -2.0618   -3.0386 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.3437   -0.6753    1.3720 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.5262    3.4236   -1.0493 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.4028   -1.8132   -0.4554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5705    1.6801   -1.1461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7637    1.1718   -0.8687 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1674    2.1455    0.3125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3773    1.1657    1.8482 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8882   -0.6429    1.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2321    0.8496    0.9976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4753   -0.9584    0.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2292   -1.2836   -0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4544   -0.9154    1.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1145   -1.5354   -0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9249   -1.5741   -1.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1502   -1.2060    1.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6259    1.2286   -0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3475   -0.8205   -0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0525    0.4751   -0.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5635   -1.1478    0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5153   -0.1468    0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0043    1.4762   -0.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2357    1.1651    0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5940   -1.2550    0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0011   -0.9753    2.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3995    1.4880    1.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0486   -1.3129   -1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6508   -0.6598    2.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6442   -1.1818    1.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1437    0.9706    2.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1577    0.5492    1.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1015    0.7174   -1.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7595   -2.1766    0.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8349    1.9347   -2.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9549    1.7473    0.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 14  1  0  0  0  0
  4 18  1  0  0  0  0
  5 17  1  0  0  0  0
  5 34  1  0  0  0  0
  6 17  2  0  0  0  0
  7 23  1  0  0  0  0
  7 35  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 17  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  2  0  0  0  0
 13 28  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 29  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  2  0  0  0  0
 20 33  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02578

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H12I3NO4/c16-9-3-7(4-12(19)15(21)22)1-2-13(9)23-8-5-10(17)14(20)11(18)6-8/h1-3,5-6,12,20H,4,19H2,(H,21,22)/t12-/m0/s1

> <INCHI_KEY>
HZCBWYNLGPIQRK-LBPRGKRZSA-N

> <FORMULA>
C15H12I3NO4

> <MOLECULAR_WEIGHT>
650.977

> <EXACT_MASS>
650.79004

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
44.100809922082476

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.83

> <JCHEM_LOGP>
2.7982568932643637

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.439465341680168

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7173250158941862

> <JCHEM_PKA_STRONGEST_BASIC>
9.448907634030972

> <JCHEM_POLAR_SURFACE_AREA>
92.78

> <JCHEM_REFRACTIVITY>
113.42550000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(4-chlorophenyl)({4-[(3-methylphenyl)methyl]piperazin-1-yl})methyl]phenol

> <JCHEM_VEBER_RULE>
0

$$$$