Mrv0541 02081303232D
32 33 0 0 0 0 999 V2000
-2.9464 -7.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6609 -7.6411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6609 -8.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9464 -8.8786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2320 -8.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2320 -7.6411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3754 -8.8786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5175 -7.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8030 -7.6411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0885 -7.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0885 -6.4036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6259 -7.6411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3404 -7.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0549 -7.6411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7693 -7.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4838 -7.6411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1983 -7.2286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9127 -7.6411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6272 -7.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3417 -7.6411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6285 -7.6411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3430 -7.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3430 -6.4036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6285 -5.9910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9140 -6.4036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9140 -7.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0574 -5.9911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1996 -7.6411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4851 -7.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7706 -7.6411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0562 -7.2286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7706 -8.4661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
1 6 1 0 0 0 0
3 7 1 0 0 0 0
6 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 12 1 0 0 0 0
10 11 2 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 31 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
21 26 1 0 0 0 0
23 27 1 0 0 0 0
26 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 2 0 0 0 0
M END
> <DATABASE_ID>
FDB011511
> <DATABASE_NAME>
foodb
> <SMILES>
OC1=CC=C(\C=C\C(=O)NCCCCNCCCNC(=O)\C=C\C2=CC=C(O)C=C2)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C25H31N3O4/c29-22-10-4-20(5-11-22)8-14-24(31)27-18-2-1-16-26-17-3-19-28-25(32)15-9-21-6-12-23(30)13-7-21/h4-15,26,29-30H,1-3,16-19H2,(H,27,31)(H,28,32)/b14-8+,15-9+
> <INCHI_KEY>
QYBCBMVQSCJMSA-VOMDNODZSA-N
> <FORMULA>
C25H31N3O4
> <MOLECULAR_WEIGHT>
437.5313
> <EXACT_MASS>
437.231456495
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
51.37231496499891
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2E)-3-(4-hydroxyphenyl)-N-[3-({4-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]butyl}amino)propyl]prop-2-enamide
> <ALOGPS_LOGP>
2.57
> <JCHEM_LOGP>
1.3636353343971797
> <ALOGPS_LOGS>
-5.33
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
9.627955274776435
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.082950840153808
> <JCHEM_PKA_STRONGEST_BASIC>
10.310535432801695
> <JCHEM_POLAR_SURFACE_AREA>
110.69
> <JCHEM_REFRACTIVITY>
128.65019999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.04e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-(4-hydroxyphenyl)-N-[3-({4-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]butyl}amino)propyl]prop-2-enamide
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB011511
> <GENERIC_NAME>
N1,N10-Dicoumaroylspermidine
$$$$