5819
  -OEChem-10051719153D

 35 36  0     1  0  0  0  0  0999 V2000
    0.1456   -0.7021   -3.2374 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.6342   -2.5402    2.5616 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.5942   -0.2322   -0.4190 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.8786    3.3285    1.1090 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.4387   -1.8017   -0.4835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2006    2.1698   -0.5863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3952    1.8399   -1.0559 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9129    2.3590    0.5438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6938    0.6242    1.3862 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0749   -0.8508    0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3742    0.5785    0.7604 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5991   -1.1048    0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8410   -1.5827    1.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0343   -0.8548   -1.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1052   -1.5708   -0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6725   -1.0897   -1.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4791   -1.8174    0.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4040    1.5710   -0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093   -0.7591   -0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8017    0.4555    0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6685   -0.9539   -0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5469    0.0980   -0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6802    1.5074    0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0527    1.3287    0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6165   -1.0719   -0.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4434   -1.5837    1.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6447    0.9214    1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090   -1.7676    2.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6522   -0.4826   -1.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7088    0.0053    2.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3949    0.2563    0.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7444    0.6444    0.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0312   -1.9213   -0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2310    2.8182   -1.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8199    2.0536    0.3702 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>
DB00451

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XUIIKFGFIJCVMT-LBPRGKRZSA-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-/m0/s1

> <INCHI_KEY>
XUIIKFGFIJCVMT-LBPRGKRZSA-N

> <FORMULA>
C15H11I4NO4

> <MOLECULAR_WEIGHT>
776.87

> <EXACT_MASS>
776.686681525

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.27612989324114234

> <JCHEM_AVERAGE_POLARIZABILITY>
49.401554616111895

> <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)-3,5-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>
92.78

> <JCHEM_REFRACTIVITY>
126.78799999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$