Mrv1652311192105282D
94 94 0 0 0 0 999 V2000
15.7184 3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1473 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5598 1.7605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7348 3.1895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6078 1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2578 1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6336 1.3253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3741 1.3253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6597 3.2122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9192 3.2122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7757 1.3253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5163 1.3253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8018 3.2122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0613 3.2122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9179 1.3253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6584 1.3253 0.0000 H 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
8.9439 3.2122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2034 3.2122 0.0000 H 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
7.1447 2.4750 0.0000 C 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
6.4302 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0600 1.3253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8005 1.3253 0.0000 H 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
6.0860 3.2122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3455 3.2122 0.0000 H 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
4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2021 1.3253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9426 1.3253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2281 3.2122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4876 3.2122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2611 2.7518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1091 2.1105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 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
1.4289 1.6500 0.0000 H 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
2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5395 -1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1105 -1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 O 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
2.1434 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 1.6500 0.0000 H 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
4.1763 1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8263 1.2375 0.0000 H 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
7.0342 1.2375 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
8.6842 1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8921 1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5421 1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7499 1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3999 1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
3 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
2 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 4 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 4 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
30 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
33 36 1 0 0 0 0
36 37 2 0 0 0 0
37 38 1 4 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
39 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
42 45 1 0 0 0 0
45 46 2 0 0 0 0
46 47 1 4 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
48 51 1 0 0 0 0
51 52 1 0 0 0 0
51 53 1 0 0 0 0
51 54 1 0 0 0 0
54 55 2 0 0 0 0
55 56 1 4 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
57 59 1 0 0 0 0
57 60 1 0 0 0 0
60 61 2 0 0 0 0
61 62 1 0 0 0 0
61 63 1 0 0 0 0
63 64 2 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 2 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
69 71 1 0 0 0 0
69 72 1 0 0 0 0
67 73 1 0 0 0 0
60 73 1 0 0 0 0
73 74 2 0 0 0 0
54 75 1 0 0 0 0
75 76 1 0 0 0 0
75 77 1 0 0 0 0
75 78 1 0 0 0 0
45 79 1 0 0 0 0
79 80 1 0 0 0 0
79 81 1 0 0 0 0
79 82 1 0 0 0 0
36 83 1 0 0 0 0
83 84 1 0 0 0 0
83 85 1 0 0 0 0
83 86 1 0 0 0 0
27 87 1 0 0 0 0
87 88 1 0 0 0 0
87 89 1 0 0 0 0
87 90 1 0 0 0 0
18 91 1 0 0 0 0
91 92 1 0 0 0 0
91 93 1 0 0 0 0
91 94 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0032935
> <DATABASE_NAME>
MIME
> <SMILES>
[H]C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=C([H])C([H])([H])C([H])([H])C(=C([H])C([H])([H])C([H])([H])C(=C([H])C([H])([H])C([H])([H])C(=C([H])C([H])([H])C([H])([H])C(=C([H])C([H])([H])C1=C([H])C(=O)C([H])=C(OC([H])([H])[H])C1=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C37H54O3/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(38)27-36(40-8)37(34)39/h14,16,18,20,22,24,26-27H,9-13,15,17,19,21,23,25H2,1-8H3
> <INCHI_KEY>
SCPRZSDIZDIQOW-UHFFFAOYSA-N
> <FORMULA>
C37H54O3
> <MOLECULAR_WEIGHT>
546.836
> <EXACT_MASS>
546.407295599
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
94
> <JCHEM_AVERAGE_POLARIZABILITY>
69.23243418263979
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-(3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl)-6-methoxycyclohexa-2,5-diene-1,4-dione
> <ALOGPS_LOGP>
8.41
> <JCHEM_LOGP>
10.527550993666667
> <ALOGPS_LOGS>
-6.18
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-4.941427837132697
> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005
> <JCHEM_REFRACTIVITY>
180.31910000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.63e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-(3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl)-6-methoxycyclohexa-2,5-diene-1,4-dione
> <JCHEM_VEBER_RULE>
0
$$$$