DBS
Mrv0541 02231216242D
18 18 0 0 0 0 999 V2000
-2.5868 0.4279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8723 0.8404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8723 1.6654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1578 0.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1578 -0.3971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4434 0.8404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4434 1.6654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1578 2.0779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2711 0.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9856 0.8404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2711 -0.3971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9856 -0.8096 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9856 -1.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7000 -2.0471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7000 -0.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7000 0.4279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4145 -0.8096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4799 -1.1016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
3 8 1 0 0 0 0
4 5 1 0 0 0 0
4 6 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
7 8 2 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
12 11 1 6 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 18 1 1 0 0 0
13 14 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0031555
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@](CO)(NC(=O)C1=C(O)C(O)=CC=C1)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C10H11NO6/c12-4-6(10(16)17)11-9(15)5-2-1-3-7(13)8(5)14/h1-3,6,12-14H,4H2,(H,11,15)(H,16,17)/t6-/m0/s1
> <INCHI_KEY>
VDTYHTVHFIIEIL-LURJTMIESA-N
> <FORMULA>
C10H11NO6
> <MOLECULAR_WEIGHT>
241.1974
> <EXACT_MASS>
241.058637089
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
22.059942803245626
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2S)-2-[(2,3-dihydroxyphenyl)formamido]-3-hydroxypropanoic acid
> <ALOGPS_LOGP>
0.33
> <JCHEM_LOGP>
0.09026911666666641
> <ALOGPS_LOGS>
-1.62
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
8.307034640441366
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9795039022968606
> <JCHEM_PKA_STRONGEST_BASIC>
-2.0257261660426527
> <JCHEM_POLAR_SURFACE_AREA>
127.09000000000002
> <JCHEM_REFRACTIVITY>
56.11710000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.76e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2,3,-dihydroxybenzoylserine
> <JCHEM_VEBER_RULE>
0
$$$$