Mrv1652305152100502D
46 52 0 0 1 0 999 V2000
8.1760 -2.1479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1321 -1.0860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9874 2.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8314 1.8187 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
9.4050 2.2994 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
8.5846 2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5766 1.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7344 -0.7889 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
1.8500 -0.4125 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
8.3475 -1.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6519 1.9049 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
3.9934 0.8250 0.0000 C 0 0 2 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
7.9059 0.0180 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2490 1.6320 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
4.7079 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6906 0.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4724 0.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1368 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4644 1.3770 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
5.4223 0.8250 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
8.8621 1.0799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2929 0.5701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4529 2.0221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3037 -0.2791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0599 -0.2306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5506 2.1975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7499 1.7895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7079 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5645 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5190 -0.5340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0775 0.8250 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 14 1 0 0 0 0
19 15 2 0 0 0 0
20 13 1 0 0 0 0
20 16 1 0 0 0 0
21 8 1 0 0 0 0
22 13 2 0 0 0 0
22 21 1 0 0 0 0
23 9 2 0 0 0 0
24 14 1 0 0 0 0
24 22 1 0 0 0 0
25 12 1 6 0 0 0
26 10 1 0 0 0 0
27 19 1 0 0 0 0
27 21 2 0 0 0 0
27 23 1 0 0 0 0
20 28 1 1 0 0 0
29 25 1 0 0 0 0
31 18 1 1 0 0 0
31 30 1 0 0 0 0
32 26 1 0 0 0 0
33 15 1 0 0 0 0
33 23 1 0 0 0 0
34 28 2 0 0 0 0
31 34 1 6 0 0 0
35 5 1 0 0 0 0
35 16 1 0 0 0 0
35 24 1 0 0 0 0
36 11 1 0 0 0 0
36 26 1 0 0 0 0
36 29 1 0 0 0 0
37 25 1 0 0 0 0
37 30 1 0 0 0 0
37 32 1 0 0 0 0
28 38 1 4 0 0 0
39 29 2 0 0 0 0
40 30 2 0 0 0 0
32 41 1 6 0 0 0
42 31 1 0 0 0 0
42 32 1 0 0 0 0
20 43 1 6 0 0 0
24 44 1 1 0 0 0
25 45 1 1 0 0 0
26 46 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0005128
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]12CCCN1C(=O)[C@]([H])(CC(C)C)N1C(=O)[C@@](O[C@@]21O)(N=C(O)[C@@]1([H])CN(C)[C@]2([H])CC3=CNC4=CC=CC(=C34)C2=C1)C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38)/t20-,24-,25+,26+,31-,32+/m1/s1
> <INCHI_KEY>
YDOTUXAWKBPQJW-NSLWYYNWSA-N
> <FORMULA>
C32H41N5O5
> <MOLECULAR_WEIGHT>
575.71
> <EXACT_MASS>
575.31076944
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
83
> <JCHEM_AVERAGE_POLARIZABILITY>
63.614025102736605
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4R,7R)-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>
3.23
> <JCHEM_LOGP>
1.65209233261665
> <ALOGPS_LOGS>
-3.54
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
9.718391261120193
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.49809545689077
> <JCHEM_PKA_STRONGEST_BASIC>
8.084338749113321
> <JCHEM_POLAR_SURFACE_AREA>
121.70000000000002
> <JCHEM_REFRACTIVITY>
158.6293
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.64e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4R,7R)-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
$$$$