Mrv1652305152103242D
49 54 0 0 1 0 999 V2000
5.4223 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7092 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8513 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2802 0.8250 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
5.4223 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9947 -0.4125 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
5.8593 -2.5432 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
5.5237 -1.7895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6798 -2.4570 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
6.1368 2.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2802 0.0000 0.0000 C 0 0 1 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
6.1368 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5645 -0.0000 0.0000 C 0 0 0 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
6.1368 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5658 -0.4125 0.0000 C 0 0 1 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
6.1368 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8513 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5658 -1.2375 0.0000 C 0 0 0 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
6.8513 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8513 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7079 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4223 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5658 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2802 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1368 2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9947 0.4125 0.0000 H 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
5.3831 -0.9019 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
6.8513 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5658 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6 1 1 0 0 0 0
7 2 1 0 0 0 0
10 8 2 0 0 0 0
11 8 1 0 0 0 0
12 9 1 0 0 0 0
13 9 1 0 0 0 0
18 3 1 1 0 0 0
18 6 1 0 0 0 0
19 4 1 1 0 0 0
19 7 1 0 0 0 0
20 15 1 0 0 0 0
20 16 2 0 0 0 0
21 14 1 0 0 0 0
21 17 1 0 0 0 0
22 10 1 0 0 0 0
23 14 2 0 0 0 0
23 22 1 0 0 0 0
24 11 2 0 0 0 0
25 12 1 0 0 0 0
26 15 1 0 0 0 0
26 23 1 0 0 0 0
27 20 1 0 0 0 0
27 22 2 0 0 0 0
27 24 1 0 0 0 0
28 18 1 0 0 0 0
29 19 1 1 0 0 0
21 30 1 1 0 0 0
31 25 1 0 0 0 0
32 28 1 0 0 0 0
33 29 1 0 0 0 0
34 16 1 0 0 0 0
34 24 1 0 0 0 0
28 35 1 1 0 0 0
35 30 2 0 0 0 0
36 5 1 0 0 0 0
36 17 1 0 0 0 0
36 26 1 0 0 0 0
37 13 1 0 0 0 0
37 25 1 0 0 0 0
37 33 1 0 0 0 0
38 29 1 0 0 0 0
38 31 1 0 0 0 0
38 32 1 0 0 0 0
30 39 1 4 0 0 0
40 31 2 0 0 0 0
41 32 2 0 0 0 0
42 33 2 0 0 0 0
18 43 1 6 0 0 0
19 44 1 6 0 0 0
21 45 1 6 0 0 0
25 46 1 1 0 0 0
47 26 1 0 0 0 0
28 48 1 1 0 0 0
29 49 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0008613
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@](C)(CC)[C@@]([H])(N=C(O)[C@@]1([H])CN(C)C2([H])CC3=CNC4=CC=CC(=C34)C2=C1)C(=O)N1C(=O)[C@@]2([H])CCCN2C(=O)[C@]1([H])[C@@]([H])(C)CC
> <INCHI_IDENTIFIER>
InChI=1S/C33H43N5O4/c1-6-18(3)28(32(41)38-29(19(4)7-2)33(42)37-13-9-12-25(37)31(38)40)35-30(39)21-14-23-22-10-8-11-24-27(22)20(16-34-24)15-26(23)36(5)17-21/h8,10-11,14,16,18-19,21,25-26,28-29,34H,6-7,9,12-13,15,17H2,1-5H3,(H,35,39)/t18-,19+,21-,25-,26?,28-,29+/m1/s1
> <INCHI_KEY>
IHDIXBZKTTXKMY-ADKHCRFMSA-N
> <FORMULA>
C33H43N5O4
> <MOLECULAR_WEIGHT>
573.738
> <EXACT_MASS>
573.331504885
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
85
> <JCHEM_AVERAGE_POLARIZABILITY>
63.731122608999726
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4R)-N-[(2R,3R)-1-[(3S,8aR)-3-[(2S)-butan-2-yl]-1,4-dioxo-octahydropyrrolo[1,2-a]pyrazin-2-yl]-3-methyl-1-oxopentan-2-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>
3.81
> <JCHEM_LOGP>
1.7076960499693252
> <ALOGPS_LOGS>
-4.24
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
16.241245983350613
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.723090082542765
> <JCHEM_PKA_STRONGEST_BASIC>
8.271776992237074
> <JCHEM_POLAR_SURFACE_AREA>
109.31
> <JCHEM_REFRACTIVITY>
161.84030000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.28e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4R)-N-[(2R,3R)-1-[(3S,8aR)-3-[(2S)-butan-2-yl]-1,4-dioxo-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]-3-methyl-1-oxopentan-2-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
$$$$