Mrv0541 08131209372D
12 11 0 0 0 0 999 V2000
1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 -0.7145 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4750 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 -2.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 -1.4289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
2 4 1 6 0 0 0
5 3 2 0 0 0 0
6 3 1 0 0 0 0
10 1 1 0 0 0 0
11 7 1 0 0 0 0
11 8 1 0 0 0 0
11 9 2 0 0 0 0
11 10 1 0 0 0 0
2 12 1 6 0 0 0
M END
> <DATABASE_ID>
M2MDB001116
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H][C@@](N)(COP(O)(O)=O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1
> <INCHI_KEY>
BZQFBWGGLXLEPQ-UWTATZPHSA-N
> <FORMULA>
C3H8NO6P
> <MOLECULAR_WEIGHT>
185.0725
> <EXACT_MASS>
185.008923505
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
14.055033276744453
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2-amino-3-(phosphonooxy)propanoic acid
> <ALOGPS_LOGP>
-2.32
> <JCHEM_LOGP>
-3.180275047030002
> <ALOGPS_LOGS>
-0.97
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
2.0667419682108825
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1985006020847058
> <JCHEM_PKA_STRONGEST_BASIC>
9.39423622748354
> <JCHEM_POLAR_SURFACE_AREA>
130.08
> <JCHEM_REFRACTIVITY>
32.9139
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.99e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
O-phospho-D-serine
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB20276
> <GENERIC_NAME>
O-Phospho-D-serine
$$$$