Mrv1652306172222222D
52 51 0 0 1 0 999 V2000
3.5552 5.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5006 1.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8124 2.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7450 5.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2050 5.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3948 5.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8547 4.6773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0446 4.8332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4955 4.2096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2254 3.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7655 2.8064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4955 2.0268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3146 1.8709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5847 1.0914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3948 0.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9349 1.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7450 1.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0151 0.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7450 -0.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5552 -0.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1459 1.0914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9561 0.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2556 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4455 0.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4667 1.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6058 0.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0953 -0.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8464 2.0268 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3063 1.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6565 1.8709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7957 0.6236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.4962 1.5591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8759 -0.3118 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
3.8252 0.4677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5763 2.8064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5763 0.6236 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
14.3570 0.6236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3909 -0.0306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7027 1.5897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7367 0.9355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5468 0.7796 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
4.9054 -0.4677 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.2254 5.6128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3056 4.3655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5757 2.9623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0356 1.4032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0446 0.4677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6649 0.1559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2851 2.0268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2851 -0.1559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1164 1.2473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4 1 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
7 6 1 0 0 0 0
8 7 1 0 0 0 0
9 8 2 0 0 0 0
10 9 1 0 0 0 0
11 10 1 0 0 0 0
12 11 2 0 0 0 0
13 12 1 0 0 0 0
14 13 1 0 0 0 0
15 14 2 0 0 0 0
16 15 1 0 0 0 0
17 16 1 0 0 0 0
18 17 2 0 0 0 0
19 18 1 0 0 0 0
20 19 1 0 0 0 0
21 20 1 0 0 0 0
23 22 1 0 0 0 0
25 24 1 0 0 0 0
27 22 1 0 0 0 0
28 21 1 0 0 0 0
30 29 1 0 0 0 0
31 2 1 0 0 0 0
31 3 1 0 0 0 0
31 26 1 0 0 0 0
31 29 1 0 0 0 0
32 24 1 4 0 0 0
32 27 2 0 0 0 0
33 23 1 4 0 0 0
33 30 2 0 0 0 0
34 27 1 0 0 0 0
35 28 2 0 0 0 0
29 36 1 1 0 0 0
37 30 1 0 0 0 0
41 26 1 0 0 0 0
42 38 1 0 0 0 0
42 39 1 0 0 0 0
42 40 2 0 0 0 0
42 41 1 0 0 0 0
43 25 1 0 0 0 0
43 28 1 0 0 0 0
44 8 1 0 0 0 0
45 9 1 0 0 0 0
46 11 1 0 0 0 0
47 12 1 0 0 0 0
48 14 1 0 0 0 0
49 15 1 0 0 0 0
50 17 1 0 0 0 0
51 18 1 0 0 0 0
29 52 1 1 0 0 0
M CHG 2 34 -1 37 -1
M END
> <DATABASE_ID>
MMDBc0056296
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CC([H])=C([H])CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@]([H])(O)C(C)(C)COP(O)(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C31H53N2O8PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(35)43-25-24-32-27(34)22-23-33-30(37)29(36)31(2,3)26-41-42(38,39)40/h8-9,11-12,14-15,17-18,29,36H,4-7,10,13,16,19-26H2,1-3H3,(H,32,34)(H,33,37)(H2,38,39,40)/p-2/b9-8-,12-11-,15-14-,18-17-/t29-/m0/s1
> <INCHI_KEY>
MOJJLJJUZFXGSD-SDQDSITQSA-L
> <FORMULA>
C31H51N2O8PS
> <MOLECULAR_WEIGHT>
642.79
> <EXACT_MASS>
642.311471942
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
94
> <JCHEM_AVERAGE_POLARIZABILITY>
69.3953973349359
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
-2
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2-hydroxy-N-[2-({2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethyl-4-(phosphonooxy)butanecarboximidate
> <JCHEM_LOGP>
3.7956757829567898
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
2.3283975789734916
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5895160007890414
> <JCHEM_PKA_STRONGEST_BASIC>
6.225317326222199
> <JCHEM_POLAR_SURFACE_AREA>
174.89999999999998
> <JCHEM_REFRACTIVITY>
200.49990000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
26
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-hydroxy-N-[2-({2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethyl-4-(phosphonooxy)butanecarboximidate
> <JCHEM_VEBER_RULE>
0
$$$$