6918986
  -OEChem-10051719413D

 24 24  0     1  0  0  0  0  0999 V2000
    2.8272   -2.5278    0.6313 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5384   -1.6921    0.4114 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.1332   -1.1074   -1.7617 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9306    0.2509   -0.6857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7849    0.9814    0.3685 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.4289    0.6022   -0.1406 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4220    0.9502    0.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102    0.7512    0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6161   -0.4788    0.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6907    1.8033   -0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3561   -0.8793   -0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9385   -0.6618    0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0131    1.6203   -0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6370    0.3877   -0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2638    1.2322   -1.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6087    0.3552    1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5532    1.9953    1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5103    0.7945   -0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8362    1.9823    0.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0343    0.4519    1.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0690   -1.2872    1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2123    2.7659   -0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5434    2.4478   -0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2359    1.0889   -1.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4 14  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  2  0  0  0  0
 10 22  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <DATABASE_ID>
DB01758

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1

> <INCHI_KEY>
UQTZMGFTRHFAAM-ZETCQYMHSA-N

> <FORMULA>
C9H10INO3

> <MOLECULAR_WEIGHT>
307.0851

> <EXACT_MASS>
306.970536611

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.052390925552242784

> <JCHEM_AVERAGE_POLARIZABILITY>
23.544080579143227

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(4-hydroxy-3-iodophenyl)propanoic acid

> <ALOGPS_LOGP>
-1.51

> <JCHEM_LOGP>
-0.559798647037047

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.335155330087229

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9928460641360017

> <JCHEM_PKA_STRONGEST_BASIC>
9.49549159056975

> <JCHEM_POLAR_SURFACE_AREA>
83.55000000000001

> <JCHEM_REFRACTIVITY>
60.4597

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$