Mrv1652304022019523D
21 21 0 0 0 0 999 V2000
-0.4633 0.0390 -0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0395 -0.9398 -1.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3978 1.1445 0.8871 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8524 -0.7395 -0.6941 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3393 1.2452 -1.2799 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8494 0.1224 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5797 0.9567 1.4378 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6967 -1.3419 0.4237 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1613 -0.0766 -0.5521 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1492 1.9302 2.3435 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6976 -2.2703 -0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5454 -0.6774 -0.5254 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3112 -0.9787 -1.2522 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2930 -0.2253 1.1327 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1663 2.0943 -0.5677 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2774 1.7129 2.8464 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4924 3.1031 2.6806 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9410 -2.1250 0.0268 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2762 -3.3887 -0.8128 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7037 -1.7857 -1.0816 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6064 -0.0511 0.0797 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 2 0 0 0 0
2 13 2 0 0 0 0
3 6 1 0 0 0 0
3 7 2 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
9 5 1 6 0 0 0
5 15 1 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
8 11 1 6 0 0 0
8 14 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
10 16 2 0 0 0 0
10 17 1 0 0 0 0
11 18 2 0 0 0 0
11 19 1 0 0 0 0
12 20 2 0 0 0 0
12 21 1 0 0 0 0
M END
> <DATABASE_ID>
FDB097360
> <DATABASE_NAME>
foodb
> <SMILES>
OC[C@H](\N=C/C=C1\C[C@H](NC(=C1)C(O)=O)C(O)=O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C12H14N2O7/c15-5-9(12(20)21)13-2-1-6-3-7(10(16)17)14-8(4-6)11(18)19/h1-3,8-9,14-15H,4-5H2,(H,16,17)(H,18,19)(H,20,21)/b6-1-,13-2-/t8-,9-/m0/s1
> <INCHI_KEY>
FPSPMXPRFYBHKR-UQXOTDKOSA-N
> <FORMULA>
C12H14N2O7
> <MOLECULAR_WEIGHT>
298.251
> <EXACT_MASS>
298.080100799
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
35
> <JCHEM_AVERAGE_POLARIZABILITY>
28.103526645335293
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,4E)-4-[(2Z)-2-{[(1S)-1-carboxy-2-hydroxyethyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid
> <ALOGPS_LOGP>
-0.20
> <JCHEM_LOGP>
-4.4464825250609765
> <ALOGPS_LOGS>
-2.72
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
3.339762539125597
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5090439158853606
> <JCHEM_PKA_STRONGEST_BASIC>
7.762511363167673
> <JCHEM_POLAR_SURFACE_AREA>
156.52
> <JCHEM_REFRACTIVITY>
69.85600000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.71e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,4E)-4-[(2Z)-2-{[(1S)-1-carboxy-2-hydroxyethyl]imino}ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB097360
> <GENERIC_NAME>
Serine-betaxantin
$$$$