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
$$$$