Mrv1652305152101222D
58 60 0 0 0 0 999 V2000
1.7388 7.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1677 9.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8567 11.0391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4532 7.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1204 9.9841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1204 10.8091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4060 9.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8349 11.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4060 8.7466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8349 12.0466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7982 13.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4626 14.0810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1397 5.7128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1191 8.7466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8336 8.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9555 5.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3132 12.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5350 6.2739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4047 8.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6421 14.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6915 8.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5494 12.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5481 8.7466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3680 6.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1677 8.7466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0721 11.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4928 12.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5966 7.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3098 8.7466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1572 13.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4532 8.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9770 8.7466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5494 13.2841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4047 10.8091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8822 8.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4047 9.9841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0078 12.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2783 7.5613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0243 8.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8822 7.5091 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3098 9.5716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2628 11.2940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2625 8.3341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0666 7.3182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6633 13.5860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9770 9.5716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2638 13.6966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8349 13.6966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5966 8.7466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1191 9.5716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1553 8.3771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0243 7.5091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2625 7.5091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6278 7.9229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8172 12.0786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7388 8.7466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1204 8.3341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6915 7.5091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4 1 1 0 0 0 0
6 5 1 0 0 0 0
7 5 1 0 0 0 0
8 6 1 0 0 0 0
9 7 1 0 0 0 0
10 8 1 0 0 0 0
12 11 2 0 0 0 0
15 14 1 0 0 0 0
16 13 1 0 0 0 0
17 11 1 0 0 0 0
18 13 1 0 0 0 0
19 14 1 0 0 0 0
20 12 1 0 0 0 0
21 9 2 0 0 0 0
22 10 1 0 0 0 0
23 15 1 0 0 0 0
24 16 1 0 0 0 0
25 2 1 0 0 0 0
26 3 1 0 0 0 0
27 17 2 0 0 0 0
28 18 1 0 0 0 0
29 19 1 0 0 0 0
30 20 2 0 0 0 0
30 27 1 0 0 0 0
31 4 1 0 0 0 0
31 25 1 0 0 0 0
32 21 1 0 0 0 0
33 22 1 0 0 0 0
34 26 1 0 0 0 0
35 25 1 0 0 0 0
36 34 1 0 0 0 0
37 27 1 0 0 0 0
38 28 1 0 0 0 0
39 29 1 0 0 0 0
40 28 1 4 0 0 0
40 35 2 0 0 0 0
41 29 1 4 0 0 0
41 36 2 0 0 0 0
42 34 1 0 0 0 0
42 37 2 0 0 0 0
43 23 1 0 0 0 0
43 32 1 0 0 0 0
44 24 1 0 0 0 0
44 38 1 0 0 0 0
45 30 1 0 0 0 0
46 32 2 0 0 0 0
47 33 2 0 0 0 0
48 33 1 0 0 0 0
49 35 1 0 0 0 0
50 36 1 0 0 0 0
51 38 2 0 0 0 0
52 39 2 0 0 0 0
53 43 1 0 0 0 0
54 44 1 0 0 0 0
55 26 1 0 0 0 0
55 37 1 0 0 0 0
56 31 1 0 0 0 0
56 39 1 0 0 0 0
57 9 1 0 0 0 0
58 21 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0005968
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C(CCCCCCC(O)=O)=C(/[H])C(=O)N(O)CCCCC(N=C(O)C1N=C(OC1C)C1=CC=CC=C1O)C(=O)OC(CC)C(C)C(O)=NC1CCCCN(O)C1=O
> <INCHI_IDENTIFIER>
InChI=1S/C39H57N5O12/c1-4-31(25(2)35(49)40-28-18-13-16-24-44(54)38(28)51)56-39(52)29(41-36(50)34-26(3)55-37(42-34)27-17-11-12-20-30(27)45)19-14-15-23-43(53)32(46)21-9-7-5-6-8-10-22-33(47)48/h9,11-12,17,20-21,25-26,28-29,31,34,45,53-54H,4-8,10,13-16,18-19,22-24H2,1-3H3,(H,40,49)(H,41,50)(H,47,48)/b21-9-
> <INCHI_KEY>
PYSZFJPJQMRMAY-NKVSQWTQSA-N
> <FORMULA>
C39H57N5O12
> <MOLECULAR_WEIGHT>
787.908
> <EXACT_MASS>
787.400372295
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
113
> <JCHEM_AVERAGE_POLARIZABILITY>
85.09838675742577
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(8Z)-9-{hydroxy[6-({1-[(1-hydroxy-2-oxoazepan-3-yl)-C-hydroxycarbonimidoyl]-1-methylbutan-2-yl}oxy)-5-({hydroxy[2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]methylidene}amino)-6-oxohexyl]carbamoyl}non-8-enoic acid
> <ALOGPS_LOGP>
3.41
> <JCHEM_LOGP>
6.09754931959503
> <ALOGPS_LOGS>
-5.04
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
4.7165928101503125
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1852289435193675
> <JCHEM_PKA_STRONGEST_BASIC>
1.4933587020536194
> <JCHEM_POLAR_SURFACE_AREA>
251.67999999999995
> <JCHEM_REFRACTIVITY>
204.26530000000008
> <JCHEM_ROTATABLE_BOND_COUNT>
23
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.16e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(8Z)-9-{hydroxy[6-({1-[(1-hydroxy-2-oxoazepan-3-yl)-C-hydroxycarbonimidoyl]-1-methylbutan-2-yl}oxy)-5-({hydroxy[2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]methylidene}amino)-6-oxohexyl]carbamoyl}non-8-enoic acid
> <JCHEM_VEBER_RULE>
0
$$$$