Mrv1652304032019072D
33 33 0 0 1 0 999 V2000
-5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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
-7.1447 -1.6500 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
-1.4289 -1.6500 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
-4.2868 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1434 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4289 0.8250 0.0000 C 0 0 1 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
-3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 1 1 0 0 0 0
6 4 1 0 0 0 0
7 5 2 0 0 0 0
8 2 1 0 0 0 0
11 4 2 0 0 0 0
11 5 1 0 0 0 0
11 9 1 0 0 0 0
12 6 2 0 0 0 0
12 7 1 0 0 0 0
13 3 1 0 0 0 0
14 10 1 0 0 0 0
15 9 1 0 0 0 0
16 10 1 0 0 0 0
17 13 1 0 0 0 0
18 14 1 0 0 0 0
19 15 1 0 0 0 0
20 8 1 0 0 0 0
13 21 1 6 0 0 0
14 22 1 1 0 0 0
22 17 2 0 0 0 0
15 23 1 1 0 0 0
23 18 2 0 0 0 0
24 12 1 0 0 0 0
25 16 2 0 0 0 0
26 16 1 0 0 0 0
17 27 1 4 0 0 0
18 28 1 4 0 0 0
29 19 2 0 0 0 0
30 19 1 0 0 0 0
13 31 1 6 0 0 0
14 32 1 1 0 0 0
15 33 1 1 0 0 0
M END
> <DATABASE_ID>
FDB098393
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@](N)(CCCCN)C(O)=N[C@@]([H])(CC(O)=O)C(O)=N[C@@]([H])(CC1=CC=C(O)C=C1)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C19H28N4O7/c20-8-2-1-3-13(21)17(27)22-14(10-16(25)26)18(28)23-15(19(29)30)9-11-4-6-12(24)7-5-11/h4-7,13-15,24H,1-3,8-10,20-21H2,(H,22,27)(H,23,28)(H,25,26)(H,29,30)/t13-,14-,15-/m0/s1
> <INCHI_KEY>
NTBFKPBULZGXQL-KKUMJFAQSA-N
> <FORMULA>
C19H28N4O7
> <MOLECULAR_WEIGHT>
424.454
> <EXACT_MASS>
424.195799258
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_ATOM_COUNT>
58
> <JCHEM_AVERAGE_POLARIZABILITY>
43.075119961355014
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S)-3-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}-3-{[(2S)-2,6-diamino-1-hydroxyhexylidene]amino}propanoic acid
> <ALOGPS_LOGP>
-2.95
> <JCHEM_LOGP>
-4.441464057638391
> <ALOGPS_LOGS>
-3.50
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
3.380464958025827
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8392004892486193
> <JCHEM_PKA_STRONGEST_BASIC>
10.36833349350756
> <JCHEM_POLAR_SURFACE_AREA>
212.04999999999995
> <JCHEM_REFRACTIVITY>
106.08299999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.35e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}-3-{[(2S)-2,6-diamino-1-hydroxyhexylidene]amino}propanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB098393
> <GENERIC_NAME>
Lys-Asp-Tyr
$$$$