Mrv1652310031720122D
63 66 0 0 1 0 999 V2000
12.6914 -3.3078 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.0202 -2.8230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4428 -4.0911 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.3614 -3.3078 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.6099 -4.0911 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.9276 -4.7623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9415 -7.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6872 -7.7581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2329 -7.7581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5119 -7.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8034 -7.7581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2577 -6.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5119 -6.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2577 -5.2844 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8282 -5.2844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5491 -4.8742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9787 -4.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8475 -2.9225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2577 -3.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6680 -2.9225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5491 -4.0413 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8282 -3.6311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6872 -3.6311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3406 -3.6311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9940 -3.6311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5202 -2.8106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5202 -4.4640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1610 -2.8106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1610 -4.4640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5202 -3.6311 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
9.1610 -3.6311 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
10.5782 -3.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1251 -4.7623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3047 -5.5827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9581 -5.5827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1251 -5.5827 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
11.1251 -6.4032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4746 -3.0469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.0961 -3.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8103 -2.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8047 -3.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0961 -4.4267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.6307 -2.3880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.5257 -3.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8047 -4.8368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5257 -4.4267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.2342 -3.1960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4083 -7.3480 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8.1169 -8.5787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1169 -7.7581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8378 -7.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5464 -6.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8378 -6.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2674 -7.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2674 -6.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5464 -7.7581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8378 -9.0012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5464 -8.5787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2674 -9.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9759 -8.5787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4055 -8.5787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6970 -9.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6970 -9.8217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 38 1 1 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 6 0 0 0
4 32 1 1 0 0 0
4 5 1 0 0 0 0
5 33 1 6 0 0 0
7 9 1 0 0 0 0
7 8 1 0 0 0 0
8 48 1 0 0 0 0
9 10 1 0 0 0 0
10 13 1 0 0 0 0
10 11 2 0 0 0 0
12 14 1 0 0 0 0
12 13 1 0 0 0 0
14 16 1 0 0 0 0
15 16 2 0 0 0 0
16 21 1 0 0 0 0
17 19 1 0 0 0 0
17 23 1 0 0 0 0
18 19 1 0 0 0 0
19 21 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
24 30 1 0 0 0 0
24 31 1 0 0 0 0
25 31 1 0 0 0 0
25 32 1 0 0 0 0
26 30 2 0 0 0 0
27 30 1 0 0 0 0
28 31 2 0 0 0 0
29 31 1 0 0 0 0
33 36 1 0 0 0 0
34 36 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
39 41 2 0 0 0 0
39 42 1 0 0 0 0
40 43 2 0 0 0 0
41 44 1 0 0 0 0
41 43 1 0 0 0 0
42 45 2 0 0 0 0
44 46 2 0 0 0 0
44 47 1 0 0 0 0
45 46 1 0 0 0 0
48 50 1 0 0 0 0
49 50 2 0 0 0 0
50 51 1 0 0 0 0
51 53 2 0 0 0 0
51 56 1 0 0 0 0
52 53 1 0 0 0 0
52 55 2 0 0 0 0
54 56 2 0 0 0 0
54 55 1 0 0 0 0
56 58 1 0 0 0 0
57 58 2 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 62 1 0 0 0 0
61 62 1 0 0 0 0
62 63 2 0 0 0 0
M END
> <DATABASE_ID>
M2MDB000901
> <DATABASE_NAME>
M2MDB
> <SMILES>
CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CC=CC=C1C(=O)CCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C32H44N7O20P3S/c1-32(2,26(45)29(46)35-10-9-21(41)34-11-12-63-31(47)18-6-4-3-5-17(18)19(40)7-8-22(42)43)14-56-62(53,54)59-61(51,52)55-13-20-25(58-60(48,49)50)24(44)30(57-20)39-16-38-23-27(33)36-15-37-28(23)39/h3-6,15-16,20,24-26,30,44-45H,7-14H2,1-2H3,(H,34,41)(H,35,46)(H,42,43)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/t20-,24-,25-,26+,30-/m1/s1
> <INCHI_KEY>
AVOVYFCDODUXLY-HSJNEKGZSA-N
> <FORMULA>
C32H44N7O20P3S
> <MOLECULAR_WEIGHT>
971.713
> <EXACT_MASS>
971.157467109
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_ATOM_COUNT>
107
> <JCHEM_AVERAGE_POLARIZABILITY>
88.02594285965718
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-(2-{[(2-{3-[(2R)-3-[({[({[(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)methyl]-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]carbonyl}phenyl)-4-oxobutanoic acid
> <ALOGPS_LOGP>
0.11
> <JCHEM_LOGP>
-4.445504808383426
> <ALOGPS_LOGS>
-2.56
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5
> <JCHEM_PKA>
1.8920767510005225
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8202410220741649
> <JCHEM_PKA_STRONGEST_BASIC>
4.14492279970951
> <JCHEM_POLAR_SURFACE_AREA>
417.9999999999999
> <JCHEM_REFRACTIVITY>
214.1746
> <JCHEM_ROTATABLE_BOND_COUNT>
25
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.66e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
o-succinylbenzoyl-coa
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB20052
> <GENERIC_NAME>
2-Succinylbenzoyl-CoA
$$$$