Mrv1652304272016532D
53 55 0 0 1 0 999 V2000
26.1271 -2.9602 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
25.4597 -2.4753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.8722 -3.7448 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
24.7922 -2.9602 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
25.0472 -3.7448 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
26.3571 -4.4123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.3814 -7.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1241 -7.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6668 -7.4137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.9525 -7.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2380 -7.4137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.6953 -5.7637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9525 -6.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6953 -4.9387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.2664 -4.9387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.9808 -4.5260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4097 -3.7011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2828 -2.5742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6953 -3.2886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1078 -2.5742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9808 -3.7011 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.2663 -3.2886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.1241 -3.2886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.7742 -3.2886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.4242 -3.2886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.9492 -2.4635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.9492 -4.1136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.5992 -2.4635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.5992 -4.1136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.9492 -3.2886 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
22.5992 -3.2886 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
24.0076 -2.7052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.5622 -4.4123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.7372 -5.2373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.3872 -5.2373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.5622 -5.2373 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
24.5622 -6.0622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.9117 -2.7052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27.5249 -3.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.2473 -1.9516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.2393 -2.8448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.5249 -4.0823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28.0678 -2.0378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28.9538 -3.2572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.2394 -4.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.9538 -4.0822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29.6682 -2.8447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.8387 -7.0011 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
21.5532 -8.2387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.5532 -7.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2677 -6.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2677 -7.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9821 -7.4137 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 50 1 0 0 0 0
50 49 2 0 0 0 0
50 52 1 0 0 0 0
52 51 1 0 0 0 0
52 53 2 0 0 0 0
M END
> <DATABASE_ID>
FDB030999
> <DATABASE_NAME>
foodb
> <SMILES>
CC(=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/C25H40N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-12,14,17-19,23,34-35H,1,5-10H2,2-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,17-,18-,19+,23-/m1/s1
> <INCHI_KEY>
NPALUEYCDZWBOV-NDZSKPAWSA-N
> <FORMULA>
C25H40N7O17P3S
> <MOLECULAR_WEIGHT>
835.608
> <EXACT_MASS>
835.141423115
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
93
> <JCHEM_AVERAGE_POLARIZABILITY>
75.4920051535263
> <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-[(2-methylprop-2-enoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
> <ALOGPS_LOGP>
-0.38
> <JCHEM_LOGP>
-4.496442283481292
> <ALOGPS_LOGS>
-2.31
> <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>
181.2128
> <JCHEM_ROTATABLE_BOND_COUNT>
21
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.11e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
methacrylyl-coa
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB030999
> <GENERIC_NAME>
methylacrylyl-CoA
$$$$