Mrv1652308111921382D
63 65 0 0 1 0 999 V2000
15.7709 -19.0510 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.1035 -18.5660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5158 -19.8356 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.4359 -19.0510 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.6909 -19.8356 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.0008 -20.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0249 -23.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7677 -23.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3104 -23.5046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5959 -23.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8815 -23.5046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3388 -21.8546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5959 -22.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3388 -21.0295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9099 -21.0295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6243 -20.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0532 -19.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9263 -18.6650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3388 -19.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7514 -18.6650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6243 -19.7919 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9098 -19.3794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7677 -19.3794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4178 -19.3794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0678 -19.3794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5928 -18.5543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5928 -20.2044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2428 -18.5543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2428 -20.2044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5928 -19.3794 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
12.2428 -19.3794 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
13.6512 -18.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2059 -20.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3809 -21.3282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0309 -21.3282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2059 -21.3282 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
14.2059 -22.1532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5554 -18.7961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.1687 -19.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8910 -18.0424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8831 -18.9356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1687 -20.1731 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.7116 -18.1286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.5976 -19.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8831 -20.5856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5976 -20.1730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.3120 -18.9355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.4823 -23.0920 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
11.1969 -23.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1969 -24.3296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6257 -23.5047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9113 -23.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3401 -23.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0545 -23.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7689 -23.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4835 -23.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1979 -23.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9123 -23.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6268 -23.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0559 -23.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3415 -23.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7703 -23.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4846 -23.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 38 1 1 0 0 0
2 1 1 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
3 6 1 6 0 0 0
4 32 1 1 0 0 0
5 4 1 0 0 0 0
5 33 1 6 0 0 0
9 7 1 0 0 0 0
7 8 1 0 0 0 0
8 48 1 0 0 0 0
10 9 1 0 0 0 0
13 10 1 0 0 0 0
10 11 2 0 0 0 0
12 14 1 0 0 0 0
13 12 1 0 0 0 0
16 14 1 0 0 0 0
16 15 2 0 0 0 0
16 21 1 0 0 0 0
19 17 1 0 0 0 0
17 23 1 0 0 0 0
19 18 1 0 0 0 0
21 19 1 0 0 0 0
19 20 1 0 0 0 0
21 22 1 6 0 0 0
23 30 1 0 0 0 0
30 24 1 0 0 0 0
24 31 1 0 0 0 0
31 25 1 0 0 0 0
32 25 1 0 0 0 0
30 26 2 0 0 0 0
30 27 1 0 0 0 0
31 28 2 0 0 0 0
31 29 1 0 0 0 0
33 36 1 0 0 0 0
36 34 1 0 0 0 0
36 35 1 0 0 0 0
36 37 2 0 0 0 0
39 38 1 0 0 0 0
40 38 1 0 0 0 0
41 39 2 0 0 0 0
42 39 1 0 0 0 0
43 40 2 0 0 0 0
44 41 1 0 0 0 0
43 41 1 0 0 0 0
45 42 2 0 0 0 0
46 44 2 0 0 0 0
47 44 1 0 0 0 0
46 45 1 0 0 0 0
48 49 1 0 0 0 0
49 50 2 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
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
51 53 1 0 0 0 0
49 52 1 0 0 0 0
52 51 2 0 0 0 0
61 60 1 0 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
59 61 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0032998
> <DATABASE_NAME>
MIME
> <SMILES>
CCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
> <INCHI_IDENTIFIER>
InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h14-15,22-24,28-30,34,45-46H,4-13,16-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/b15-14+/t24-,28-,29-,30+,34-/m1/s1
> <INCHI_KEY>
MBCVYCOKMMMWLX-YYMFEJJQSA-N
> <FORMULA>
C35H60N7O17P3S
> <MOLECULAR_WEIGHT>
975.874
> <EXACT_MASS>
975.297923755
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
123
> <JCHEM_AVERAGE_POLARIZABILITY>
96.57084807595274
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2E)-tetradec-2-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
> <ALOGPS_LOGP>
1.90
> <JCHEM_LOGP>
-0.05967112814796023
> <ALOGPS_LOGS>
-2.70
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
1.9001207347761846
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787813398228
> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904
> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999
> <JCHEM_REFRACTIVITY>
228.5392
> <JCHEM_ROTATABLE_BOND_COUNT>
31
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.93e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
trans-tetradec-2-enoyl-coa
> <JCHEM_VEBER_RULE>
0
$$$$