Mrv0541 04091517012D          

 19 20  0  0  0  0            999 V2000
   -1.0607   -2.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5758   -1.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2087   -1.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9232   -1.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6377   -1.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6377   -2.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9232   -2.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2087   -2.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5758   -2.7709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8307   -0.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2787   -0.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5336    0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0183    1.3593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2365    2.1439    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4915    2.9285    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5480    2.3988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0211    1.8889    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5282   -0.2099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -0.4799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 11 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  CHG  2  15  -1  17  -1
M  END
> <DATABASE_ID>
M2MDB006319

> <DATABASE_NAME>
M2MDB

> <SMILES>
OC(COP([O-])([O-])=O)C(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)/p-2

> <INCHI_KEY>
NQEQTYPJSIEPHW-UHFFFAOYSA-L

> <FORMULA>
C11H12NO6P

> <MOLECULAR_WEIGHT>
285.193

> <EXACT_MASS>
285.041321268

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
25.523561762813166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(1H-indol-3-yl)-3-(phosphonatooxy)propane-1,2-diol

> <ALOGPS_LOGP>
0.12

> <JCHEM_LOGP>
-0.07957787366666655

> <ALOGPS_LOGS>
-1.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.512307194345704

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4864854788381807

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4498355399329927

> <JCHEM_POLAR_SURFACE_AREA>
128.67000000000002

> <JCHEM_REFRACTIVITY>
64.51490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(1H-indol-3-yl)-3-(phosphonatooxy)propane-1,2-diol

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB24202

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

$$$$