Mrv1652306232018122D
52 54 0 0 1 0 999 V2000
24.9634 -2.4994 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
24.2960 -2.0145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.7085 -3.2840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.6285 -2.4994 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.8835 -3.2840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
25.1934 -3.9514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.2177 -6.5404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9605 -6.9529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5032 -6.9529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.7887 -6.5404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0743 -6.9529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.5316 -5.3029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7887 -5.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5316 -4.4779 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.1027 -4.4779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8171 -4.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2460 -3.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1191 -2.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5316 -2.8278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9441 -2.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8171 -3.2403 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.1026 -2.8278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.9605 -2.8278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6104 -2.8278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.2605 -2.8278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.7855 -2.0028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.7855 -3.6528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.4355 -2.0028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.4355 -3.6528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.7855 -2.8278 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
21.4355 -2.8278 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
22.8439 -2.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3984 -3.9514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.5735 -4.7765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.2235 -4.7765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.3984 -4.7765 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
23.3984 -5.6015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.7480 -2.2445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26.3612 -2.7965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.0836 -1.4907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.0756 -2.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.3612 -3.6215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26.9041 -1.5770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27.7901 -2.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.0757 -4.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.7901 -3.6214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28.5045 -2.3839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.6750 -6.5404 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
21.1040 -6.5404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8184 -6.9529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3895 -6.9529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3895 -7.7779 0.0000 O 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 51 1 0 0 0 0
51 49 1 0 0 0 0
49 50 1 0 0 0 0
51 52 2 0 0 0 0
M END
> <DATABASE_ID>
M2MDB000321
> <DATABASE_NAME>
M2MDB
> <SMILES>
CCC(=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/C24H40N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,4-10H2,1-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/t13-,17-,18-,19+,23-/m1/s1
> <INCHI_KEY>
QAQREVBBADEHPA-IEXPHMLFSA-N
> <FORMULA>
C24H40N7O17P3S
> <MOLECULAR_WEIGHT>
823.597
> <EXACT_MASS>
823.141423115
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
92
> <JCHEM_AVERAGE_POLARIZABILITY>
74.36560916669288
> <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-(propanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
> <ALOGPS_LOGP>
-0.31
> <JCHEM_LOGP>
-5.181083266147958
> <ALOGPS_LOGS>
-2.29
> <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>
176.8349
> <JCHEM_ROTATABLE_BOND_COUNT>
21
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.27e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
propionyl-coa
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB01275
> <GENERIC_NAME>
Propionyl-CoA
$$$$