Mrv0541 02251208012D
51 50 0 0 0 0 999 V2000
19.6086 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3230 12.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0375 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7520 12.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4664 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1809 12.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.8954 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.6099 12.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.3243 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.0388 12.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.7533 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.4677 12.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.1822 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.8967 12.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.6112 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.3256 12.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.0401 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.7546 12.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.7546 13.3835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.4690 12.1460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33.1835 12.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.8980 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.6124 12.5585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35.3269 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.0414 12.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.7559 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.4703 12.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.1848 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.8993 12.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.6137 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.3282 12.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.0427 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.7572 12.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.4716 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.1861 12.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.9006 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44.6150 12.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.3295 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46.0440 12.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.1835 13.3835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.8980 13.7960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33.8980 14.6210 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
34.7230 14.6210 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
33.8980 15.4460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33.0730 14.6210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.6605 15.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.8355 15.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.4230 16.0499 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
32.1374 16.4624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.7085 15.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.0105 16.7644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 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 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
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 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
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 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
21 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
42 44 2 0 0 0 0
42 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
48 50 1 0 0 0 0
48 51 1 0 0 0 0
M CHG 2 43 -1 48 1
M END
> <DATABASE_ID>
MMDBc0034175
> <DATABASE_NAME>
MIME
> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C42H86NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h41H,6-40H2,1-5H3
> <INCHI_KEY>
PXPSGTINXJQLBR-UHFFFAOYSA-N
> <FORMULA>
C42H86NO7P
> <MOLECULAR_WEIGHT>
748.1085
> <EXACT_MASS>
747.614190623
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
95.46003563802674
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[3-(hexadecyloxy)-2-(octadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
5.96
> <JCHEM_LOGP>
9.383729305194919
> <ALOGPS_LOGS>
-7.59
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550607479245658
> <JCHEM_PKA_STRONGEST_BASIC>
-4.141001335677688
> <JCHEM_POLAR_SURFACE_AREA>
94.12000000000002
> <JCHEM_REFRACTIVITY>
225.31249999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
42
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.06e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2-{[3-(hexadecyloxy)-2-(octadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
> <JCHEM_VEBER_RULE>
0
$$$$