Mrv1652305221920442D
20 20 0 0 1 0 999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 2 2 0 0 0 0
6 5 1 0 0 0 0
8 1 2 0 0 0 0
8 2 1 0 0 0 0
8 7 1 0 0 0 0
9 3 2 0 0 0 0
9 4 1 0 0 0 0
10 5 1 0 0 0 0
11 6 1 0 0 0 0
12 10 1 0 0 0 0
10 13 1 1 0 0 0
14 9 1 0 0 0 0
15 11 2 0 0 0 0
15 14 1 4 0 0 0
16 7 2 0 0 0 0
17 11 1 0 0 0 0
18 12 2 0 0 0 0
19 12 1 0 0 0 0
10 20 1 1 0 0 0
M END
> <DATABASE_ID>
FDB020496
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@](N)(CCC(O)=NNC1=CC=C(C=O)C=C1)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C12H15N3O4/c13-10(12(18)19)5-6-11(17)15-14-9-3-1-8(7-16)2-4-9/h1-4,7,10,14H,5-6,13H2,(H,15,17)(H,18,19)/t10-/m0/s1
> <INCHI_KEY>
OLPOUQMVOMXOGV-JTQLQIEISA-N
> <FORMULA>
C12H15N3O4
> <MOLECULAR_WEIGHT>
265.2652
> <EXACT_MASS>
265.106255983
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
34
> <JCHEM_AVERAGE_POLARIZABILITY>
26.967047249132595
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-amino-4-[(4-formylphenyl)-C-hydroxycarbonohydrazonoyl]butanoic acid
> <ALOGPS_LOGP>
-0.74
> <JCHEM_LOGP>
-1.4434254800236532
> <ALOGPS_LOGS>
-2.97
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
5.389195912861247
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8237191859847757
> <JCHEM_PKA_STRONGEST_BASIC>
9.536078864226234
> <JCHEM_POLAR_SURFACE_AREA>
125.01
> <JCHEM_REFRACTIVITY>
69.89620000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.86e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-[(4-formylphenyl)-C-hydroxycarbonohydrazonoyl]butanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB020496
> <GENERIC_NAME>
Agaritinal
$$$$