Mrv1652305152110462D
47 52 0 0 1 0 999 V2000
8.9947 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
6.8513 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
3.2789 -1.2375 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
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 0 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
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
9 7 2 0 0 0 0
10 7 1 0 0 0 0
11 8 1 0 0 0 0
12 8 1 0 0 0 0
17 2 1 0 0 0 0
17 3 1 0 0 0 0
18 4 1 6 0 0 0
18 6 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 9 1 0 0 0 0
22 13 2 0 0 0 0
22 21 1 0 0 0 0
23 10 2 0 0 0 0
24 11 1 0 0 0 0
25 14 1 0 0 0 0
25 22 1 0 0 0 0
26 19 1 0 0 0 0
26 21 2 0 0 0 0
26 23 1 0 0 0 0
27 17 1 0 0 0 0
28 18 1 1 0 0 0
20 29 1 1 0 0 0
30 24 1 0 0 0 0
31 27 1 0 0 0 0
32 28 1 0 0 0 0
33 15 1 0 0 0 0
33 23 1 0 0 0 0
27 34 1 1 0 0 0
34 29 2 0 0 0 0
35 5 1 0 0 0 0
35 16 1 0 0 0 0
35 25 1 0 0 0 0
36 12 1 0 0 0 0
36 24 1 0 0 0 0
36 32 1 0 0 0 0
37 28 1 0 0 0 0
37 30 1 0 0 0 0
37 31 1 0 0 0 0
29 38 1 4 0 0 0
39 30 2 0 0 0 0
40 31 2 0 0 0 0
41 32 2 0 0 0 0
18 42 1 1 0 0 0
20 43 1 6 0 0 0
24 44 1 1 0 0 0
45 25 1 0 0 0 0
27 46 1 1 0 0 0
28 47 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0018597
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@](C)(CC)[C@]1([H])N(C(=O)[C@]([H])(N=C(O)[C@@]2([H])CN(C)C3([H])CC4=CNC5=CC=CC(=C45)C3=C2)C(C)C)C(=O)[C@@]2([H])CCCN2C1=O
> <INCHI_IDENTIFIER>
InChI=1S/C32H41N5O4/c1-6-18(4)28-32(41)36-12-8-11-24(36)30(39)37(28)31(40)27(17(2)3)34-29(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-25(22)35(5)16-20/h7,9-10,13,15,17-18,20,24-25,27-28,33H,6,8,11-12,14,16H2,1-5H3,(H,34,38)/t18-,20+,24+,25?,27+,28-/m0/s1
> <INCHI_KEY>
HKVSEIVDIONNKB-YIKRPKMRSA-N
> <FORMULA>
C32H41N5O4
> <MOLECULAR_WEIGHT>
559.711
> <EXACT_MASS>
559.31585482
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
82
> <JCHEM_AVERAGE_POLARIZABILITY>
61.91848187781227
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4R)-N-[(2R)-1-[(3S,8aR)-3-[(2S)-butan-2-yl]-1,4-dioxo-octahydropyrrolo[1,2-a]pyrazin-2-yl]-3-methyl-1-oxobutan-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>
3.48
> <JCHEM_LOGP>
1.2579394507328192
> <ALOGPS_LOGS>
-4.16
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
16.301140593003986
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.704681896077133
> <JCHEM_PKA_STRONGEST_BASIC>
8.271760226796783
> <JCHEM_POLAR_SURFACE_AREA>
109.31
> <JCHEM_REFRACTIVITY>
157.23930000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.88e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4R)-N-[(2R)-1-[(3S,8aR)-3-[(2S)-butan-2-yl]-1,4-dioxo-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]-3-methyl-1-oxobutan-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
$$$$