PE-NMe2(12:0/20:0)
Mrv1652306231619232D
50 49 0 0 1 0 999 V2000
29.3976 11.9444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
29.4018 10.9029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.3643 11.3492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6161 10.9919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.1970 11.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.0560 10.8436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.0595 10.8436 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
32.0595 11.6686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.0893 10.0186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.8845 10.8138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33.6839 11.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.4494 10.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.2016 11.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35.9964 10.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.3976 9.6271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35.1995 12.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.9360 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.9360 12.2303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.2219 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.5077 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7936 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.0795 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3654 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6513 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9372 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2231 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5090 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7948 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0807 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.5827 9.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.5827 8.7266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.8686 9.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1545 9.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4404 9.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7262 9.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0121 9.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2980 9.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5839 9.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8698 9.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1557 9.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4416 9.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7275 9.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0133 9.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2992 9.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5851 9.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8710 9.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1569 9.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4428 9.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7287 9.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0145 9.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 15 1 0 0 0 0
3 4 1 0 0 0 0
4 17 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
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 16 1 0 0 0 0
15 30 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
19 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
30 31 2 0 0 0 0
30 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
49 50 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0045644
> <DATABASE_NAME>
MIME
> <SMILES>
[H]C(COC(=O)CCCCCCCCCCC)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C39H78NO8P/c1-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40(3)4)35-45-38(41)31-29-27-25-23-14-12-10-8-6-2/h37H,5-36H2,1-4H3,(H,43,44)
> <INCHI_KEY>
QQWRXYWDXPXWNL-UHFFFAOYSA-N
> <FORMULA>
C39H78NO8P
> <MOLECULAR_WEIGHT>
720.026
> <EXACT_MASS>
719.546505474
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
127
> <JCHEM_AVERAGE_POLARIZABILITY>
90.00072939692114
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[2-(dimethylamino)ethoxy][3-(dodecanoyloxy)-2-(icosanoyloxy)propoxy]phosphinic acid
> <ALOGPS_LOGP>
8.61
> <JCHEM_LOGP>
10.798001896182166
> <ALOGPS_LOGS>
-7.01
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8560611745950912
> <JCHEM_PKA_STRONGEST_BASIC>
9.086822072541375
> <JCHEM_POLAR_SURFACE_AREA>
111.6
> <JCHEM_REFRACTIVITY>
201.07319999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
40
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.00e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-(dimethylamino)ethoxy(3-(dodecanoyloxy)-2-(icosanoyloxy)propoxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$