PC(9:0/21:0)
Mrv1652304032017462D
49 48 0 0 1 0 999 V2000
17.2908 -10.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5855 -10.5973 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.8804 -10.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9959 -10.5973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1752 -10.5973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5855 -11.4116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.7012 -10.1901 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
19.1084 -10.8954 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
18.2941 -9.4849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.4063 -9.7829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.1115 -10.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8167 -9.7829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5219 -10.1901 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
21.1147 -10.8954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1746 -9.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2272 -10.5973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3747 -11.1477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4607 -10.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4607 -9.4134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7465 -10.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0324 -10.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3182 -10.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6041 -10.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8899 -10.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1758 -10.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4617 -10.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7476 -10.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8711 -11.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8711 -12.5954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1570 -11.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4428 -11.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7287 -11.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0145 -11.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3004 -11.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5863 -11.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8721 -11.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1580 -11.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4439 -11.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7297 -11.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0156 -11.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3014 -11.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5873 -11.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8731 -11.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1590 -11.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4449 -11.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7308 -11.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0166 -11.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3024 -11.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5883 -11.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
2 1 1 0 0 0 0
2 6 1 0 0 0 0
2 17 1 1 0 0 0
3 2 1 0 0 0 0
3 5 1 0 0 0 0
4 7 1 0 0 0 0
5 18 1 0 0 0 0
6 28 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
M CHG 2 8 -1 13 1
M END
> <DATABASE_ID>
NP0341411
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@@](COC(=O)CCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C38H76NO8P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-24-25-27-29-31-38(41)47-36(34-44-37(40)30-28-26-13-11-9-7-2)35-46-48(42,43)45-33-32-39(3,4)5/h36H,6-35H2,1-5H3/t36-/m1/s1
> <INCHI_KEY>
DUIXEMAPYZKKBI-PSXMRANNSA-N
> <FORMULA>
C38H76NO8P
> <MOLECULAR_WEIGHT>
705.999
> <EXACT_MASS>
705.530855409
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
124
> <JCHEM_AVERAGE_POLARIZABILITY>
86.23895558308926
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[(2R)-2-(henicosanoyloxy)-3-(nonanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
5.01
> <JCHEM_LOGP>
7.224659049194919
> <ALOGPS_LOGS>
-7.41
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137
> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169687
> <JCHEM_POLAR_SURFACE_AREA>
111.19
> <JCHEM_REFRACTIVITY>
206.6631
> <JCHEM_ROTATABLE_BOND_COUNT>
38
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.93e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-(henicosanoyloxy)-3-(nonanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium
> <JCHEM_VEBER_RULE>
0
$$$$