Mrv1652305142123322D
46 52 0 0 1 0 999 V2000
5.9650 5.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3386 5.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2307 0.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6561 0.3267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2789 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7925 2.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3640 2.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5771 2.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1794 1.8869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7139 1.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0819 3.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3107 4.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8500 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2789 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3509 -0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9934 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5381 4.9692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9722 0.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1355 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7486 1.3770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5645 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3509 1.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5645 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8838 3.5827 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0300 2.3958 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1355 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6843 3.7823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8179 0.8538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9149 2.4280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9934 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0297 1.6110 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2295 2.1962 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1340 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2052 1.5822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2789 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2574 3.1888 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6564 2.7896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9117 4.5753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0175 0.0533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1865 2.8153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4306 1.5246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7374 1.5461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8422 1.4678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2789 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1112 4.3757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4569 2.9892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8 6 2 0 0 0 0
9 6 1 0 0 0 0
10 7 1 0 0 0 0
11 7 1 0 0 0 0
17 1 1 0 0 0 0
17 2 1 0 0 0 0
17 12 1 0 0 0 0
18 3 1 0 0 0 0
18 4 1 0 0 0 0
19 13 1 0 0 0 0
19 15 2 0 0 0 0
20 8 1 0 0 0 0
21 14 2 0 0 0 0
21 20 1 0 0 0 0
22 9 2 0 0 0 0
23 13 1 0 0 0 0
23 21 1 0 0 0 0
24 12 1 1 0 0 0
25 10 1 0 0 0 0
26 19 1 0 0 0 0
26 20 2 0 0 0 0
26 22 1 0 0 0 0
27 24 1 0 0 0 0
30 14 1 0 0 0 0
30 16 1 0 0 0 0
30 28 1 1 0 0 0
31 18 1 6 0 0 0
31 29 1 0 0 0 0
32 25 1 0 0 0 0
33 15 1 0 0 0 0
33 22 1 0 0 0 0
34 28 2 0 0 0 0
31 34 1 1 0 0 0
35 5 1 0 0 0 0
35 16 1 0 0 0 0
35 23 1 0 0 0 0
36 11 1 0 0 0 0
36 25 1 0 0 0 0
36 27 1 0 0 0 0
37 24 1 0 0 0 0
37 29 1 0 0 0 0
37 32 1 0 0 0 0
38 27 2 0 0 0 0
28 39 1 4 0 0 0
40 29 2 0 0 0 0
30 41 1 6 0 0 0
32 42 1 1 0 0 0
43 31 1 0 0 0 0
43 32 1 0 0 0 0
23 44 1 1 0 0 0
24 45 1 6 0 0 0
25 46 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0003547
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]12CCCN1C(=O)[C@]([H])(CC(C)C)N1C(=O)[C@@](O[C@@]21O)(N=C(O)[C@@]1(O)CN(C)[C@]2([H])CC3=CNC4=CC=CC(=C34)C2=C1)C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C32H41N5O6/c1-17(2)12-24-27(38)36-11-7-10-25(36)32(42)37(24)29(40)31(43-32,18(3)4)34-28(39)30(41)14-21-20-8-6-9-22-26(20)19(15-33-22)13-23(21)35(5)16-30/h6,8-9,14-15,17-18,23-25,33,41-42H,7,10-13,16H2,1-5H3,(H,34,39)/t23-,24+,25+,30+,31-,32+/m1/s1
> <INCHI_KEY>
OWMJDWNRTCJHGS-NTDBBRRHSA-N
> <FORMULA>
C32H41N5O6
> <MOLECULAR_WEIGHT>
591.709
> <EXACT_MASS>
591.30568406
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
84
> <JCHEM_AVERAGE_POLARIZABILITY>
64.31202079599773
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4S,7R)-4-hydroxy-N-[(1S,2S,4R,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),2,9,12,14-pentaene-4-carboximidic acid
> <ALOGPS_LOGP>
2.45
> <JCHEM_LOGP>
0.9191996636163535
> <ALOGPS_LOGS>
-3.37
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
9.711983556391816
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5851481822989513
> <JCHEM_PKA_STRONGEST_BASIC>
7.689830642829108
> <JCHEM_POLAR_SURFACE_AREA>
141.93
> <JCHEM_REFRACTIVITY>
159.87530000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.51e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4S,7R)-4-hydroxy-N-[(1S,2S,4R,7S)-2-hydroxy-4-isopropyl-7-(2-methylpropyl)-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),2,9,12,14-pentaene-4-carboximidic acid
> <JCHEM_VEBER_RULE>
0
$$$$