Mrv1652305152103012D
51 57 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
6.8513 2.4750 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
10.4236 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4236 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7092 -1.6500 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
9.7092 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9947 -1.2375 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
8.2802 0.0000 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 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
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 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
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 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
7.5658 -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
-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
8.2802 -1.6500 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
6.1368 2.8875 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
7.5658 0.4125 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
4 1 1 0 0 0 0
6 5 2 0 0 0 0
7 5 1 0 0 0 0
10 6 1 0 0 0 0
11 7 2 0 0 0 0
12 8 2 0 0 0 0
13 8 1 0 0 0 0
14 9 1 0 0 0 0
15 9 1 0 0 0 0
21 2 1 0 0 0 0
21 4 1 0 0 0 0
22 10 2 0 0 0 0
22 11 1 0 0 0 0
22 16 1 0 0 0 0
23 18 1 0 0 0 0
23 19 2 0 0 0 0
24 17 1 0 0 0 0
24 20 1 0 0 0 0
25 12 1 0 0 0 0
26 17 2 0 0 0 0
26 25 1 0 0 0 0
27 13 2 0 0 0 0
28 14 1 0 0 0 0
29 18 1 0 0 0 0
29 26 1 0 0 0 0
30 16 1 1 0 0 0
31 23 1 0 0 0 0
31 25 2 0 0 0 0
31 27 1 0 0 0 0
32 21 1 0 0 0 0
24 33 1 1 0 0 0
34 30 1 0 0 0 0
35 28 1 0 0 0 0
36 32 1 0 0 0 0
37 19 1 0 0 0 0
37 27 1 0 0 0 0
32 38 1 6 0 0 0
38 33 2 0 0 0 0
39 3 1 0 0 0 0
39 20 1 0 0 0 0
39 29 1 0 0 0 0
40 15 1 0 0 0 0
40 28 1 0 0 0 0
40 34 1 0 0 0 0
41 30 1 0 0 0 0
41 35 1 0 0 0 0
41 36 1 0 0 0 0
33 42 1 4 0 0 0
43 34 2 0 0 0 0
44 35 2 0 0 0 0
45 36 2 0 0 0 0
46 21 1 0 0 0 0
24 47 1 6 0 0 0
28 48 1 1 0 0 0
29 49 1 1 0 0 0
30 50 1 6 0 0 0
32 51 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0008043
> <DATABASE_NAME>
MIME
> <SMILES>
[H]C(C)(CC)[C@]([H])(N=C(O)[C@@]1([H])CN(C)[C@]2([H])CC3=CNC4=CC=CC(=C34)C2=C1)C(=O)N1C(=O)[C@@]2([H])CCCN2C(=O)[C@]1([H])CC1=CC=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C36H41N5O4/c1-4-21(2)32(36(45)41-30(16-22-10-6-5-7-11-22)34(43)40-15-9-14-28(40)35(41)44)38-33(42)24-17-26-25-12-8-13-27-31(25)23(19-37-27)18-29(26)39(3)20-24/h5-8,10-13,17,19,21,24,28-30,32,37H,4,9,14-16,18,20H2,1-3H3,(H,38,42)/t21?,24-,28-,29-,30+,32+/m1/s1
> <INCHI_KEY>
VIKMAEPJLMVSMP-KPLDYJOPSA-N
> <FORMULA>
C36H41N5O4
> <MOLECULAR_WEIGHT>
607.755
> <EXACT_MASS>
607.31585482
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
86
> <JCHEM_AVERAGE_POLARIZABILITY>
67.05925503696534
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4R,7R)-N-[(2S)-1-[(3S,8aR)-3-benzyl-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>
3.98
> <JCHEM_LOGP>
2.006400471390019
> <ALOGPS_LOGS>
-4.52
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
15.912032135370485
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.628181862237802
> <JCHEM_PKA_STRONGEST_BASIC>
8.271697264331618
> <JCHEM_POLAR_SURFACE_AREA>
109.31
> <JCHEM_REFRACTIVITY>
172.86270000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.86e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4R,7R)-N-[(2S)-1-[(3S,8aR)-3-benzyl-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
$$$$