IGP
  Mrv0541 02231217282D          

 21 22  0  0  0  0            999 V2000
   -1.4809   -0.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9098   -0.1139    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6243   -0.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4973   -0.8284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3223    0.6006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1953    0.2986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7664    0.2986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7664    1.1236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0519   -0.1139    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0519   -0.9389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6625    0.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4162   -0.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9682    0.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6712   -0.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7488    1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5557    1.2906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7752    0.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781   -0.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0302   -0.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2721    0.5906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5576   -0.4059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  7 20  1  6  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
  9 21  1  1  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB030090

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@](O)(COP(O)(O)=O)[C@@]([H])(O)C1=CNC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C11H14NO6P/c13-10(6-18-19(15,16)17)11(14)8-5-12-9-4-2-1-3-7(8)9/h1-5,10-14H,6H2,(H2,15,16,17)/t10-,11+/m1/s1

> <INCHI_KEY>
NQEQTYPJSIEPHW-MNOVXSKESA-N

> <FORMULA>
C11H14NO6P

> <MOLECULAR_WEIGHT>
287.2057

> <EXACT_MASS>
287.055873697

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
25.406399582951295

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2R,3S)-2,3-dihydroxy-3-(1H-indol-3-yl)propoxy]phosphonic acid

> <ALOGPS_LOGP>
-0.21

> <JCHEM_LOGP>
-0.07957787366666655

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.512307194345705

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4864854788381807

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4498355399329936

> <JCHEM_POLAR_SURFACE_AREA>
123.01000000000002

> <JCHEM_REFRACTIVITY>
66.7583

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.87e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
indole-3-glycerol phosphate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB030090

> <GENERIC_NAME>
(1S,2R)-1-C-(indol-3-yl)glycerol 3-phosphate

$$$$