Mrv1652303302019472D
73 74 0 0 1 0 999 V2000
-11.8635 -0.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8575 2.4798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1490 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8575 1.6548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4346 -0.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1430 1.2423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7201 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1430 0.4173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0056 -0.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4285 0.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2911 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4285 -0.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5767 -0.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7140 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8622 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9996 -0.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1477 -0.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2851 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4333 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5706 -0.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7188 -0.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8562 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0043 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1417 -0.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2898 -0.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4272 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5754 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7127 -0.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8609 -0.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9983 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1464 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2838 -0.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4320 -0.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5693 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7622 2.9582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9417 3.0444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7114 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4259 0.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2345 3.1943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4259 -0.8202 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5200 3.6068 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2471 3.6256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2825 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8549 -0.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4338 4.4273 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6268 4.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2143 3.8843 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0911 4.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0676 3.5394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9116 4.3793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6062 3.7981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2825 -2.0577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8549 0.0048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0469 4.9793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2912 5.3525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7555 5.2192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7114 2.0673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8864 1.2423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6634 1.5443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3614 2.6712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9970 -0.8202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7114 0.4173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2345 2.3693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1404 -1.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7663 3.2712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5364 1.2423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7114 1.2423 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
2.9489 1.9568 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
1.7114 -0.4077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2119 4.0561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2202 5.2241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1971 4.6420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0814 3.1141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
6 4 1 0 0 0 0
7 5 1 0 0 0 0
8 6 1 0 0 0 0
9 7 1 0 0 0 0
10 8 1 0 0 0 0
11 9 1 0 0 0 0
12 10 1 0 0 0 0
13 11 1 0 0 0 0
14 12 1 0 0 0 0
15 13 2 0 0 0 0
16 14 2 0 0 0 0
15 17 1 4 0 0 0
16 18 1 4 0 0 0
19 17 1 0 0 0 0
20 18 1 0 0 0 0
21 19 1 0 0 0 0
22 20 1 0 0 0 0
23 21 1 0 0 0 0
24 22 1 0 0 0 0
25 23 1 0 0 0 0
26 24 1 0 0 0 0
27 25 1 0 0 0 0
28 26 1 0 0 0 0
29 27 1 0 0 0 0
30 28 1 0 0 0 0
31 29 1 0 0 0 0
32 30 1 0 0 0 0
33 31 1 0 0 0 0
34 32 1 0 0 0 0
36 35 2 0 0 0 0
40 37 1 0 0 0 0
40 38 1 0 0 0 0
41 39 1 1 0 0 0
42 35 1 0 0 0 0
43 33 1 0 0 0 0
44 34 1 0 0 0 0
45 41 1 0 0 0 0
46 45 1 0 0 0 0
47 46 1 0 0 0 0
49 42 2 0 0 0 0
50 42 1 0 0 0 0
50 48 2 0 0 0 0
51 36 1 0 0 0 0
47 51 1 1 0 0 0
51 48 1 0 0 0 0
52 43 2 0 0 0 0
53 44 2 0 0 0 0
45 54 1 1 0 0 0
55 46 1 0 0 0 0
56 48 1 0 0 0 0
61 37 1 0 0 0 0
61 43 1 0 0 0 0
62 38 1 0 0 0 0
63 39 1 0 0 0 0
40 64 1 1 0 0 0
64 44 1 0 0 0 0
65 41 1 0 0 0 0
65 47 1 0 0 0 0
67 57 1 0 0 0 0
67 58 2 0 0 0 0
67 62 1 0 0 0 0
67 66 1 0 0 0 0
68 59 1 0 0 0 0
68 60 2 0 0 0 0
68 63 1 0 0 0 0
68 66 1 0 0 0 0
40 69 1 1 0 0 0
41 70 1 6 0 0 0
45 71 1 6 0 0 0
72 46 1 0 0 0 0
47 73 1 6 0 0 0
M END
> <DATABASE_ID>
CDB000861
> <DATABASE_NAME>
CDB
> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCC=CCCCCCC)(COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=CC(=N)N=C2O)C([H])(O)[C@@]1([H])O)OC(=O)CCCCCCCCCC=CCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C48H85N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(52)61-37-40(64-44(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-62-67(57,58)66-68(59,60)63-39-41-45(54)46(55)47(65-41)51-36-35-42(49)50-48(51)56/h13-16,35-36,40-41,45-47,54-55H,3-12,17-34,37-39H2,1-2H3,(H,57,58)(H,59,60)(H2,49,50,56)/t40-,41-,45+,46?,47-/m1/s1
> <INCHI_KEY>
KISJWPWNABZPGN-KTSAPKHVSA-N
> <FORMULA>
C48H85N3O15P2
> <MOLECULAR_WEIGHT>
1006.1471
> <EXACT_MASS>
1005.545592089
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
153
> <JCHEM_AVERAGE_POLARIZABILITY>
111.53191632438366
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
({[(2R)-2,3-bis(octadec-11-enoyloxy)propoxy](hydroxy)phosphoryl}oxy)({[(2R,3R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphinic acid
> <ALOGPS_LOGP>
6.97
> <JCHEM_LOGP>
10.687828687268226
> <ALOGPS_LOGS>
-5.48
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.3455136300308417
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.553078641797392
> <JCHEM_PKA_STRONGEST_BASIC>
1.7769640264507989
> <JCHEM_POLAR_SURFACE_AREA>
264.25999999999993
> <JCHEM_REFRACTIVITY>
272.2602
> <JCHEM_ROTATABLE_BOND_COUNT>
44
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.31e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R)-2,3-bis(octadec-11-enoyloxy)propoxy(hydroxy)phosphoryl]oxy([(2R,3R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-iminopyrimidin-1-yl)oxolan-2-yl]methoxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB000861
> <GENERIC_NAME>
CDP-DG(18:1(11Z)/18:1(11Z))
$$$$