Mrv1652303202019022D
22 23 0 0 0 0 999 V2000
-2.2266 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9469 0.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5889 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5889 -0.8006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9469 -1.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2266 -0.8006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5051 -1.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7835 -0.8006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7835 0.0007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0605 0.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0605 1.2020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3105 0.4007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1044 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3828 0.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6611 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1483 -0.8239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8836 -1.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5752 -0.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5297 0.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7929 0.4460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2197 0.5244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3105 -1.1236 0.0000 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 3 2 0 0 0 0
3 4 1 0 0 0 0
3 12 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
10 15 1 0 0 0 0
13 14 1 0 0 0 0
13 16 2 0 0 0 0
13 20 1 0 0 0 0
14 15 2 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
18 22 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
M END
> <DATABASE_ID>
FDB011018
> <DATABASE_NAME>
foodb
> <SMILES>
OC1=CC=C(CCNC(=O)\C=C\C2=CC=C(O)C(O)=C2)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C17H17NO4/c19-14-5-1-12(2-6-14)9-10-18-17(22)8-4-13-3-7-15(20)16(21)11-13/h1-8,11,19-21H,9-10H2,(H,18,22)/b8-4+
> <INCHI_KEY>
VSHUQLRHTJOKTA-XBXARRHUSA-N
> <FORMULA>
C17H17NO4
> <MOLECULAR_WEIGHT>
299.3212
> <EXACT_MASS>
299.115758037
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
39
> <JCHEM_AVERAGE_POLARIZABILITY>
31.73140322622816
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(E,2E)-3-(3,4-dihydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enimidic acid
> <ALOGPS_LOGP>
2.26
> <JCHEM_LOGP>
2.921375411442294
> <ALOGPS_LOGS>
-3.90
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.075826369280593
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.359309020442711
> <JCHEM_PKA_STRONGEST_BASIC>
6.319368426582382
> <JCHEM_POLAR_SURFACE_AREA>
93.28000000000002
> <JCHEM_REFRACTIVITY>
85.6108
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.80e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(E,2E)-3-(3,4-dihydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enimidic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB011018
> <GENERIC_NAME>
N-trans-Caffeoyltyramine
$$$$