Mrv1652309042000252D
11 10 0 0 0 0 999 V2000
9.9354 -6.7252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6459 -6.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3563 -6.7252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0668 -6.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7889 -6.7135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0668 -5.4790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3563 -7.5521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2135 -6.3176 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
8.4914 -5.9099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8058 -7.0396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6210 -5.5955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
8 1 1 0 0 0 0
3 2 1 0 0 0 0
3 7 1 0 0 0 0
4 3 1 0 0 0 0
6 4 2 0 0 0 0
5 4 1 0 0 0 0
9 8 2 0 0 0 0
10 8 1 0 0 0 0
11 8 1 0 0 0 0
M END
> <DATABASE_ID>
NP0001454
> <DATABASE_NAME>
NP-MRD
> <SMILES>
NC(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)
> <INCHI_KEY>
BZQFBWGGLXLEPQ-UHFFFAOYSA-N
> <FORMULA>
C3H8NO6P
> <MOLECULAR_WEIGHT>
185.0725
> <EXACT_MASS>
185.008923505
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
19
> <JCHEM_AVERAGE_POLARIZABILITY>
14.008769274759121
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
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>
2.0667419682108834
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1985006020847053
> <JCHEM_PKA_STRONGEST_BASIC>
9.39423622748354
> <JCHEM_POLAR_SURFACE_AREA>
130.08
> <JCHEM_REFRACTIVITY>
32.913900000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.99e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
P-serine
> <JCHEM_VEBER_RULE>
0
$$$$