Mrv0541 10231213582D
63 65 0 0 0 0 999 V2000
10.4797 13.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8297 13.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5099 18.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7955 18.5319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2257 17.2944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2257 16.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7968 18.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0823 18.5319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9389 18.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7981 9.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6547 13.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7720 6.9346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0512 9.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2244 18.5319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5125 9.0444 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5112 17.7069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0810 18.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6534 18.5319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9444 8.5756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4057 8.0524 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.5988 8.2239 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6547 14.8194 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.6119 8.0907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1908 8.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9402 15.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8182 8.7669 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6547 13.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3655 8.4262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5112 18.5319 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.9402 16.0569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.5256 7.2702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.1045 7.4195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.8582 9.3961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.6387 8.8531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2244 17.7069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7968 17.2944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3665 18.5319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0810 19.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6534 17.7069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7413 7.2987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3691 15.2319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2257 14.8194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4560 8.7115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9461 7.1422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4164 8.1818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4961 11.4089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6711 9.9799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1941 11.9319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5441 11.9319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7981 10.2819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3691 12.7569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2662 9.3800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9857 7.6719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3691 11.1069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2011 7.9268 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
11.0836 10.6944 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
10.3691 11.9319 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
5.3678 18.9444 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
12.0160 8.3855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8866 7.4113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7739 8.2383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9402 14.4069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2676 8.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4 3 1 0 0 0 0
6 5 1 0 0 0 0
8 7 1 0 0 0 0
14 3 1 0 0 0 0
14 9 1 0 0 0 0
15 10 1 1 0 0 0
16 5 1 0 0 0 0
17 4 1 0 0 0 0
18 9 1 0 0 0 0
21 15 1 0 0 0 0
21 20 1 0 0 0 0
23 19 2 0 0 0 0
24 19 1 0 0 0 0
25 22 1 0 0 0 0
26 20 1 0 0 0 0
27 1 1 0 0 0 0
27 2 1 0 0 0 0
27 11 1 0 0 0 0
27 22 1 0 0 0 0
28 23 1 0 0 0 0
29 7 1 4 0 0 0
29 16 2 0 0 0 0
30 6 1 4 0 0 0
30 25 2 0 0 0 0
31 12 2 0 0 0 0
31 23 1 0 0 0 0
32 12 1 0 0 0 0
32 24 2 0 0 0 0
33 13 2 0 0 0 0
33 19 1 0 0 0 0
34 13 1 0 0 0 0
34 24 1 0 0 0 0
26 34 1 1 0 0 0
35 14 2 0 0 0 0
36 16 1 0 0 0 0
37 17 2 0 0 0 0
38 17 1 0 0 0 0
39 18 2 0 0 0 0
20 40 1 6 0 0 0
22 41 1 1 0 0 0
42 25 1 0 0 0 0
50 10 1 0 0 0 0
51 11 1 0 0 0 0
52 15 1 0 0 0 0
52 26 1 0 0 0 0
21 53 1 6 0 0 0
55 43 1 0 0 0 0
55 44 1 0 0 0 0
55 45 2 0 0 0 0
55 53 1 0 0 0 0
56 46 1 0 0 0 0
56 47 2 0 0 0 0
56 50 1 0 0 0 0
56 54 1 0 0 0 0
57 48 1 0 0 0 0
57 49 2 0 0 0 0
57 51 1 0 0 0 0
57 54 1 0 0 0 0
58 8 1 0 0 0 0
58 18 1 0 0 0 0
15 59 1 6 0 0 0
20 60 1 1 0 0 0
21 61 1 1 0 0 0
22 62 1 1 0 0 0
26 63 1 6 0 0 0
M END
> <DATABASE_ID>
M2MDB000926
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H][C@](O)(C(O)=NCCC(O)=NCCSC(=O)CC(=O)CCC(O)=O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C27H42N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-13,15,20-22,26,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t15-,20-,21-,22+,26-/m1/s1
> <INCHI_KEY>
VKKKAAPGXHWXOO-BIEWRJSYSA-N
> <FORMULA>
C27H42N7O20P3S
> <MOLECULAR_WEIGHT>
909.644
> <EXACT_MASS>
909.141817045
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_AVERAGE_POLARIZABILITY>
79.62366805593255
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
6-({2-[(3-{[(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)-4,6-dioxohexanoic acid
> <ALOGPS_LOGP>
-0.31
> <JCHEM_LOGP>
-4.241566923686446
> <ALOGPS_LOGS>
-2.20
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
1.8812661368266648
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.820355033641269
> <JCHEM_PKA_STRONGEST_BASIC>
4.829870194190744
> <JCHEM_POLAR_SURFACE_AREA>
424.9800000000001
> <JCHEM_REFRACTIVITY>
194.03990000000013
> <JCHEM_ROTATABLE_BOND_COUNT>
25
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.68e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-({2-[(3-{[(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)-4,6-dioxohexanoic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB20077
> <GENERIC_NAME>
3-Oxoadipyl-CoA
$$$$