Mrv0541 02241210182D
22 22 0 0 0 0 999 V2000
-0.3554 -0.0028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0704 0.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7854 -0.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4991 0.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2141 -0.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9277 0.4097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6427 -0.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6427 -0.8278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3578 0.4097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3582 0.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0732 -0.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3582 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7868 0.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5019 -0.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5019 -0.8278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2155 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9277 -0.8278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9277 -0.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2155 0.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6427 -1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6427 0.4097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3578 -0.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 10 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
11 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 19 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
18 19 2 0 0 0 0
18 21 1 0 0 0 0
21 22 1 0 0 0 0
M END
> <DATABASE_ID>
FDB016100
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=CC(\C=C\C(=O)NCCCCNC(N)=N)=CC=C1O
> <INCHI_IDENTIFIER>
InChI=1S/C15H22N4O3/c1-22-13-10-11(4-6-12(13)20)5-7-14(21)18-8-2-3-9-19-15(16)17/h4-7,10,20H,2-3,8-9H2,1H3,(H,18,21)(H4,16,17,19)/b7-5+
> <INCHI_KEY>
UBMDAKWARMURDL-FNORWQNLSA-N
> <FORMULA>
C15H22N4O3
> <MOLECULAR_WEIGHT>
306.3602
> <EXACT_MASS>
306.16919059
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
33.869802663533505
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2E)-N-(4-carbamimidamidobutyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
> <ALOGPS_LOGP>
0.84
> <JCHEM_LOGP>
0.19006887923461932
> <ALOGPS_LOGS>
-3.21
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
15.849938691336977
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.884062846982852
> <JCHEM_PKA_STRONGEST_BASIC>
12.225257228735378
> <JCHEM_POLAR_SURFACE_AREA>
120.46000000000001
> <JCHEM_REFRACTIVITY>
96.3973
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.89e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2E)-N-(4-carbamimidamidobutyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB016100
> <GENERIC_NAME>
N1-trans-Feruloylagmatine
$$$$