Mrv1652305152111082D
36 38 0 0 1 0 999 V2000
-3.6821 0.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6674 1.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0975 2.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9285 0.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8422 -0.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3662 -1.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8512 -0.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5458 -1.4360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5156 -0.1011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2102 -0.6824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0886 -0.6343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6951 -0.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4211 -0.1494 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6674 -0.4849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7846 1.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3596 0.7388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7545 1.0799 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7545 -0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2695 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5391 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5391 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5074 0.6711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5812 -1.3054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0396 1.8646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8445 1.4062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4995 1.8646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4995 -1.0396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7106 1.6320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7846 -0.2549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5097 -0.7837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0023 -1.4548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3349 -0.9698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7537 0.3356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3378 1.6633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4 1 1 0 0 0 0
5 4 1 0 0 0 0
7 6 2 0 0 0 0
8 6 1 0 0 0 0
9 7 1 0 0 0 0
10 8 2 0 0 0 0
11 5 2 0 0 0 0
12 2 1 0 0 0 0
13 9 2 0 0 0 0
13 10 1 0 0 0 0
14 11 1 0 0 0 0
15 14 1 0 0 0 0
16 12 2 0 0 0 0
16 15 1 0 0 0 0
17 12 1 0 0 0 0
18 13 1 0 0 0 0
21 17 1 0 0 0 0
21 19 1 0 0 0 0
21 20 1 0 0 0 0
22 18 1 1 0 0 0
22 19 1 0 0 0 0
23 20 2 0 0 0 0
23 22 1 0 0 0 0
14 24 1 1 0 0 0
15 25 1 6 0 0 0
26 17 2 0 0 0 0
27 18 2 0 0 0 0
19 28 1 6 0 0 0
29 20 1 0 0 0 0
30 3 1 0 0 0 0
22 30 1 6 0 0 0
31 16 1 0 0 0 0
21 31 1 6 0 0 0
32 5 1 0 0 0 0
33 11 1 0 0 0 0
14 34 1 1 0 0 0
15 35 1 6 0 0 0
19 36 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0018994
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C(CC)=C(/[H])[C@]([H])(O)[C@]([H])(O)C1=C(C)C(=O)[C@]2(O1)C(O)=N[C@](OC)(C(=O)C1=CC=CC=C1)[C@@]2([H])O
> <INCHI_IDENTIFIER>
InChI=1S/C22H25NO8/c1-4-5-11-14(24)15(25)16-12(2)17(26)21(31-16)19(28)22(30-3,23-20(21)29)18(27)13-9-7-6-8-10-13/h5-11,14-15,19,24-25,28H,4H2,1-3H3,(H,23,29)/b11-5-/t14-,15-,19-,21+,22-/m0/s1
> <INCHI_KEY>
SLYDIPAXCVVRNY-OZPDKZFZSA-N
> <FORMULA>
C22H25NO8
> <MOLECULAR_WEIGHT>
431.441
> <EXACT_MASS>
431.158016769
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
56
> <JCHEM_AVERAGE_POLARIZABILITY>
43.72405713348551
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(5R,8R,9S)-8-benzoyl-2-[(1S,2S,3Z)-1,2-dihydroxyhex-3-en-1-yl]-6,9-dihydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]nona-2,6-dien-4-one
> <ALOGPS_LOGP>
1.24
> <JCHEM_LOGP>
2.053746247666666
> <ALOGPS_LOGS>
-3.37
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.099142905034864
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4666714319951755
> <JCHEM_PKA_STRONGEST_BASIC>
-3.3677757468889364
> <JCHEM_POLAR_SURFACE_AREA>
145.88
> <JCHEM_REFRACTIVITY>
110.92159999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.84e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(5R,8R,9S)-8-benzoyl-2-[(1S,2S,3Z)-1,2-dihydroxyhex-3-en-1-yl]-6,9-dihydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]nona-2,6-dien-4-one
> <JCHEM_VEBER_RULE>
0
$$$$