Mrv0541 02231218532D
40 41 0 0 1 0 999 V2000
18.6139 -5.0971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.4717 -5.9221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.7572 -7.1596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4704 -7.1596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3270 -10.8721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.1848 -10.0471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3270 -15.8221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.3283 -6.3346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.8994 -7.1596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.4704 -8.8096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.7559 -10.8721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.7559 -12.5221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.0427 -5.0971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7572 -4.6846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0427 -5.9221 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.8994 -6.3346 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
20.7572 -3.8596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4717 -5.0971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6139 -5.9221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1848 -5.9221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7572 -6.3346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1848 -5.0971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1848 -7.5721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4704 -4.6846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8994 -4.6846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1848 -8.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0415 -12.1096 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.3270 -12.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4704 -3.8596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8994 -3.8596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3270 -13.3471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0415 -11.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1848 -3.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7559 -10.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4704 -9.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0415 -13.7596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6124 -13.7596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0415 -14.5846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6124 -14.5846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3270 -14.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 19 2 0 0 0 0
2 21 1 0 0 0 0
3 21 2 0 0 0 0
4 23 2 0 0 0 0
5 32 2 0 0 0 0
6 35 2 0 0 0 0
7 40 1 0 0 0 0
15 8 1 1 0 0 0
8 19 1 0 0 0 0
16 9 1 1 0 0 0
9 23 1 0 0 0 0
10 26 1 0 0 0 0
10 35 1 0 0 0 0
11 32 1 0 0 0 0
11 34 1 0 0 0 0
27 12 1 1 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
15 21 1 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
20 22 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
23 26 1 0 0 0 0
24 29 1 0 0 0 0
25 30 2 0 0 0 0
27 28 1 0 0 0 0
27 32 1 0 0 0 0
28 31 1 0 0 0 0
29 33 2 0 0 0 0
30 33 1 0 0 0 0
31 36 2 0 0 0 0
31 37 1 0 0 0 0
34 35 1 0 0 0 0
36 38 1 0 0 0 0
37 39 2 0 0 0 0
38 40 2 0 0 0 0
39 40 1 0 0 0 0
M END
> <DATABASE_ID>
FDB022389
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C28H37N5O7/c1-17(2)12-23(28(39)40)33-27(38)22(14-18-6-4-3-5-7-18)32-25(36)16-30-24(35)15-31-26(37)21(29)13-19-8-10-20(34)11-9-19/h3-11,17,21-23,34H,12-16,29H2,1-2H3,(H,30,35)(H,31,37)(H,32,36)(H,33,38)(H,39,40)/t21-,22-,23-/m0/s1
> <INCHI_KEY>
URLZCHNOLZSCCA-VABKMULXSA-N
> <FORMULA>
C28H37N5O7
> <MOLECULAR_WEIGHT>
555.6227
> <EXACT_MASS>
555.269298563
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_AVERAGE_POLARIZABILITY>
57.94392046214587
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-(2-{2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-phenylpropanamido]-4-methylpentanoic acid
> <ALOGPS_LOGP>
-1.05
> <JCHEM_LOGP>
-1.8638327128310346
> <ALOGPS_LOGS>
-4.58
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.509926614598232
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7021072404559847
> <JCHEM_PKA_STRONGEST_BASIC>
7.727305934916092
> <JCHEM_POLAR_SURFACE_AREA>
199.95
> <JCHEM_REFRACTIVITY>
145.59159999999994
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.46e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-(2-{2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-phenylpropanamido]-4-methylpentanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB022389
> <GENERIC_NAME>
Enkephalin L
$$$$