Mrv1533004251512492D
48 51 0 0 0 0 999 V2000
-2.1434 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2881 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2881 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0026 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
10 23 1 0 0 0 0
23 24 2 0 0 0 0
20 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 2 0 0 0 0
28 34 1 0 0 0 0
34 35 1 0 0 0 0
15 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
43 45 2 0 0 0 0
39 45 1 0 0 0 0
45 46 1 0 0 0 0
6 47 2 0 0 0 0
2 47 1 0 0 0 0
47 48 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0018716
> <DATABASE_NAME>
MIME
> <SMILES>
OC1=CC=CC(C(=O)NC2COC(=O)C(COC(=O)C(COC2=O)NC(=O)C2=CC=CC(O)=C2O)NC(=O)C2=CC=CC(O)=C2O)=C1O
> <INCHI_IDENTIFIER>
InChI=1S/C30H27N3O15/c34-19-7-1-4-13(22(19)37)25(40)31-16-10-46-29(44)18(33-27(42)15-6-3-9-21(36)24(15)39)12-48-30(45)17(11-47-28(16)43)32-26(41)14-5-2-8-20(35)23(14)38/h1-9,16-18,34-39H,10-12H2,(H,31,40)(H,32,41)(H,33,42)
> <INCHI_KEY>
SERBHKJMVBATSJ-UHFFFAOYSA-N
> <FORMULA>
C30H27N3O15
> <MOLECULAR_WEIGHT>
669.552
> <EXACT_MASS>
669.144217181
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
75
> <JCHEM_AVERAGE_POLARIZABILITY>
64.39858528030251
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N-[7,11-bis(2,3-dihydroxybenzamido)-2,6,10-trioxo-1,5,9-trioxacyclododecan-3-yl]-2,3-dihydroxybenzamide
> <ALOGPS_LOGP>
1.62
> <JCHEM_LOGP>
2.2642207240000003
> <ALOGPS_LOGS>
-3.82
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.299561351870874
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.822545158892101
> <JCHEM_PKA_STRONGEST_BASIC>
-6.328992171650428
> <JCHEM_POLAR_SURFACE_AREA>
287.58
> <JCHEM_REFRACTIVITY>
157.87469999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.00e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
enterobactin
> <JCHEM_VEBER_RULE>
0
$$$$