Mrv1652305152102502D
45 51 0 0 1 0 999 V2000
3.5100 5.9337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9139 0.8814 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
4.2947 5.6788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5784 1.6351 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
7.9761 4.7744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4662 4.8718 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
7.6405 4.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7579 1.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3630 5.3264 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
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
5.2508 4.6168 0.0000 C 0 0 1 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
6.8201 4.1070 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
5.8639 5.1689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9374 3.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4223 2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2070 3.5549 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
4.7079 2.0625 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
6.6485 4.9139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4223 3.8099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4223 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6924 5.9759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1124 3.1424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9606 3.2194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2070 2.7299 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
5.0793 5.4238 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
6.0354 4.3619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4 1 1 0 0 0 0
5 2 1 0 0 0 0
8 4 1 0 0 0 0
9 6 2 0 0 0 0
10 6 1 0 0 0 0
11 7 1 0 0 0 0
12 5 1 0 0 0 0
13 7 1 0 0 0 0
18 15 1 0 0 0 0
18 16 2 0 0 0 0
19 14 1 0 0 0 0
19 17 1 0 0 0 0
20 9 1 0 0 0 0
21 14 2 0 0 0 0
21 20 1 0 0 0 0
22 10 2 0 0 0 0
23 8 1 1 0 0 0
24 15 1 0 0 0 0
24 21 1 0 0 0 0
25 11 1 0 0 0 0
26 18 1 0 0 0 0
26 20 2 0 0 0 0
26 22 1 0 0 0 0
19 27 1 1 0 0 0
28 23 1 0 0 0 0
30 12 1 6 0 0 0
30 29 1 0 0 0 0
31 25 1 0 0 0 0
32 16 1 0 0 0 0
32 22 1 0 0 0 0
33 27 2 0 0 0 0
30 33 1 1 0 0 0
34 3 1 0 0 0 0
34 17 1 0 0 0 0
34 24 1 0 0 0 0
35 13 1 0 0 0 0
35 25 1 0 0 0 0
35 28 1 0 0 0 0
36 23 1 0 0 0 0
36 29 1 0 0 0 0
36 31 1 0 0 0 0
27 37 1 4 0 0 0
38 28 2 0 0 0 0
39 29 2 0 0 0 0
31 40 1 1 0 0 0
41 30 1 0 0 0 0
41 31 1 0 0 0 0
19 42 1 6 0 0 0
23 43 1 6 0 0 0
24 44 1 1 0 0 0
25 45 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0007780
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]12CCCN1C(=O)[C@]([H])(CCC)N1C(=O)[C@@](CCC)(O[C@@]21O)N=C(O)[C@@]1([H])CN(C)[C@]2([H])CC3=CNC4=CC=CC(=C34)C2=C1
> <INCHI_IDENTIFIER>
InChI=1S/C31H39N5O5/c1-4-8-23-28(38)35-13-7-11-25(35)31(40)36(23)29(39)30(41-31,12-5-2)33-27(37)19-14-21-20-9-6-10-22-26(20)18(16-32-22)15-24(21)34(3)17-19/h6,9-10,14,16,19,23-25,32,40H,4-5,7-8,11-13,15,17H2,1-3H3,(H,33,37)/t19-,23+,24-,25+,30-,31+/m1/s1
> <INCHI_KEY>
MORHLKHASYRXLL-QIOPVHFHSA-N
> <FORMULA>
C31H39N5O5
> <MOLECULAR_WEIGHT>
561.683
> <EXACT_MASS>
561.295119376
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
80
> <JCHEM_AVERAGE_POLARIZABILITY>
62.08125444727551
> <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-5,8-dioxo-4,7-dipropyl-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>
2.93
> <JCHEM_LOGP>
1.3250127431174117
> <ALOGPS_LOGS>
-3.55
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
9.718595063867411
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.478903769169541
> <JCHEM_PKA_STRONGEST_BASIC>
8.084328456501941
> <JCHEM_POLAR_SURFACE_AREA>
121.70000000000002
> <JCHEM_REFRACTIVITY>
154.2653
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.58e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4R,7R)-N-[(1S,2S,4R,7S)-2-hydroxy-5,8-dioxo-4,7-dipropyl-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
$$$$