Mrv1652305152114272D
63 65 0 0 1 0 999 V2000
2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6178 -3.5692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1481 -4.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3941 -1.7362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7078 3.3682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8873 3.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0433 2.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8592 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3941 -2.3888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0947 0.4838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1947 0.3412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0483 2.9599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -2.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12 1 3 0 0 0 0
13 12 1 0 0 0 0
15 13 1 0 0 0 0
16 14 2 0 0 0 0
17 14 1 0 0 0 0
19 16 1 0 0 0 0
20 17 2 0 0 0 0
21 18 1 0 0 0 0
22 15 1 0 0 0 0
23 18 1 0 0 0 0
26 2 1 0 0 0 0
26 3 1 0 0 0 0
27 4 1 0 0 0 0
27 5 1 0 0 0 0
28 6 1 0 0 0 0
28 7 1 0 0 0 0
29 19 2 0 0 0 0
29 20 1 0 0 0 0
29 24 1 0 0 0 0
30 21 1 0 0 0 0
31 24 1 0 0 0 0
32 22 1 1 0 0 0
33 25 1 0 0 0 0
34 26 1 1 0 0 0
35 27 1 0 0 0 0
36 28 1 6 0 0 0
37 31 1 0 0 0 0
38 30 1 0 0 0 0
39 34 1 0 0 0 0
40 36 1 0 0 0 0
41 35 1 0 0 0 0
43 8 1 0 0 0 0
43 9 1 0 0 0 0
43 32 1 0 0 0 0
43 42 1 0 0 0 0
44 25 1 4 0 0 0
44 37 2 0 0 0 0
45 34 1 0 0 0 0
45 42 2 0 0 0 0
46 10 1 0 0 0 0
46 31 1 0 0 0 0
46 38 1 0 0 0 0
47 11 1 0 0 0 0
47 35 1 0 0 0 0
47 39 1 0 0 0 0
48 23 1 0 0 0 0
48 30 1 0 0 0 0
48 40 1 0 0 0 0
49 33 2 0 0 0 0
50 37 1 0 0 0 0
51 38 2 0 0 0 0
52 39 2 0 0 0 0
53 40 2 0 0 0 0
54 41 2 0 0 0 0
42 55 1 4 0 0 0
56 32 1 0 0 0 0
56 33 1 0 0 0 0
57 36 1 0 0 0 0
57 41 1 0 0 0 0
58 30 1 0 0 0 0
59 31 1 0 0 0 0
32 60 1 1 0 0 0
34 61 1 1 0 0 0
62 35 1 0 0 0 0
36 63 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0022339
> <DATABASE_NAME>
MIME
> <SMILES>
[H]C12CCCN1C(=O)[C@@]([H])(OC(=O)C([H])(C(C)C)N(C)C(=O)[C@@]([H])(N=C(O)C(C)(C)[C@]([H])(CCCC#C)OC(=O)CN=C(O)C([H])(CC1=CC=CC=C1)N(C)C2=O)C(C)C)C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C43H63N5O9/c1-12-13-15-22-32-43(8,9)42(55)45-34(26(2)3)39(52)47(11)35(27(4)5)41(54)57-36(28(6)7)40(53)48-23-18-21-30(48)38(51)46(10)31(24-29-19-16-14-17-20-29)37(50)44-25-33(49)56-32/h1,14,16-17,19-20,26-28,30-32,34-36H,13,15,18,21-25H2,2-11H3,(H,44,50)(H,45,55)/t30?,31?,32-,34-,35?,36-/m0/s1
> <INCHI_KEY>
TVTZPUKLHDXORU-FDPUWSJRSA-N
> <FORMULA>
C43H63N5O9
> <MOLECULAR_WEIGHT>
794.003
> <EXACT_MASS>
793.462578629
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
120
> <JCHEM_AVERAGE_POLARIZABILITY>
85.63069427349771
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(9S,13S,19S)-3-benzyl-4,11-dihydroxy-2,10,10,15-tetramethyl-9-(pent-4-yn-1-yl)-13,16,19-tris(propan-2-yl)-1H,2H,3H,6H,7H,9H,10H,13H,14H,15H,16H,17H,19H,20H,22H,23H,24H,24aH-pyrrolo[2,1-i]1,13-dioxa-4,7,10,16,19-pentaazacyclodocosane-1,7,14,17,20-pentone
> <ALOGPS_LOGP>
4.08
> <JCHEM_LOGP>
6.044859704333332
> <ALOGPS_LOGS>
-5.07
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
5.078408018478775
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.274101035726566
> <JCHEM_PKA_STRONGEST_BASIC>
1.6003458066426774
> <JCHEM_POLAR_SURFACE_AREA>
178.70999999999995
> <JCHEM_REFRACTIVITY>
213.30840000000012
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.76e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(9S,13S,19S)-3-benzyl-4,11-dihydroxy-13,16,19-triisopropyl-2,10,10,15-tetramethyl-9-(pent-4-yn-1-yl)-3H,6H,9H,13H,16H,19H,22H,23H,24H,24aH-pyrrolo[2,1-i]1,13-dioxa-4,7,10,16,19-pentaazacyclodocosane-1,7,14,17,20-pentone
> <JCHEM_VEBER_RULE>
0
$$$$