Mrv1572009081522062D
68 70 0 0 1 0 999 V2000
4.1223 -0.9398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3089 -0.8017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0219 -0.0282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2086 0.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9216 0.8835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6822 -0.5253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9692 -1.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7826 -1.4369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8689 -0.3871 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6853 0.4172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0132 0.8562 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1969 2.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7113 2.6688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3930 3.1336 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
0.6890 3.5638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4956 3.9522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1813 3.3767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0063 3.3767 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
2.6670 4.1287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5522 3.9953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7947 3.1336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4763 2.6688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9907 2.0238 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7052 2.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4196 2.0238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1341 2.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1341 3.2613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8486 2.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5630 2.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2775 2.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9920 2.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7065 2.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4209 2.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1354 2.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8499 2.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5643 2.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2788 2.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9933 2.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7078 2.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4222 2.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1367 2.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8512 2.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5656 2.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2801 2.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5656 3.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2921 1.2559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3538 0.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1764 0.3715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1702 -0.3712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7577 -1.0856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1529 -1.6468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4096 -2.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5938 -2.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7780 -2.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0347 -1.6468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4300 -1.0856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3743 -1.2692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0729 -0.8303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7457 -1.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6687 -2.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3415 -2.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2645 -3.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9374 -3.9053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6872 -3.5613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8176 0.6726 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2950 1.3454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2565 -0.0260 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0698 0.1122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
2 8 1 0 0 0 0
9 6 1 1 0 0 0
9 10 1 0 0 0 0
11 10 1 1 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
14 16 2 0 0 0 0
14 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 1 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 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
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
43 45 1 0 0 0 0
23 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
9 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
11 65 1 0 0 0 0
65 66 1 6 0 0 0
65 67 1 0 0 0 0
58 67 1 0 0 0 0
67 68 1 6 0 0 0
M END
> <DATABASE_ID>
M2MDB006852
> <DATABASE_NAME>
M2MDB
> <SMILES>
CCCCCCC1CC2CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)COP(O)(=O)OP(O)(=O)OC[C@@H](O[C@H]2N2C=CC(N)=NC2=O)[C@@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C48H87N3O15P2/c1-4-5-6-22-27-38-33-39-28-23-18-16-20-25-30-44(53)64-40(34-61-43(52)29-24-19-15-13-11-9-7-8-10-12-14-17-21-26-37(2)3)35-62-67(57,58)66-68(59,60)63-36-41(46(55)45(38)54)65-47(39)51-32-31-42(49)50-48(51)56/h31-32,37-41,45-47,54-55H,4-30,33-36H2,1-3H3,(H,57,58)(H,59,60)(H2,49,50,56)/t38?,39?,40-,41-,45+,46-,47-/m1/s1
> <INCHI_KEY>
ZOECLVSHDMHVCE-OQAXZZHPSA-N
> <FORMULA>
C48H87N3O15P2
> <MOLECULAR_WEIGHT>
1008.178
> <EXACT_MASS>
1007.561243109
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
155
> <JCHEM_AVERAGE_POLARIZABILITY>
111.5071129086395
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(1R,9R,22S,23S,25R)-25-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-21-hexyl-4,6,22,23-tetrahydroxy-4,6,11-trioxo-3,5,7,10,24-pentaoxa-4λ⁵,6λ⁵-diphosphabicyclo[17.4.2]pentacosan-9-yl]methyl 17-methyloctadecanoate
> <ALOGPS_LOGP>
5.36
> <JCHEM_LOGP>
9.939388051047676
> <ALOGPS_LOGS>
-4.87
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.2723061556191335
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8788843765117589
> <JCHEM_PKA_STRONGEST_BASIC>
0.5374442061464683
> <JCHEM_POLAR_SURFACE_AREA>
263.27
> <JCHEM_REFRACTIVITY>
256.86430000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
25
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.34e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(1R,9R,22S,23S,25R)-25-(4-amino-2-oxopyrimidin-1-yl)-21-hexyl-4,6,22,23-tetrahydroxy-4,6,11-trioxo-3,5,7,10,24-pentaoxa-4λ⁵,6λ⁵-diphosphabicyclo[17.4.2]pentacosan-9-yl]methyl 17-methyloctadecanoate
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB24735
> <GENERIC_NAME>
CDP-DG(19:iso/17:0cycw7c)
$$$$