Mrv0541 05061305432D
66 65 0 0 0 0 999 V2000
-14.3270 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6808 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4678 -4.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.6125 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9663 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7533 -4.1033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8980 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2519 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7533 -3.2783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1836 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5374 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0388 -2.8658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4691 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8229 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0388 -2.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7546 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1085 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3244 -1.6283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0401 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3940 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3244 -0.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3257 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6795 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6099 -0.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6112 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9650 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6099 0.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8967 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2506 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8954 0.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1823 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5361 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8954 1.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4678 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8216 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1810 2.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7533 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1072 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1810 2.9092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0388 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3927 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4665 3.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3244 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6782 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4665 4.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6099 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9637 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7520 4.5592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8954 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2493 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7520 5.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1810 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5348 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0376 5.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0376 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3914 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6769 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4665 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8203 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0376 6.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4665 9.0967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8203 9.0967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7520 7.0342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7520 7.8592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1059 7.8592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6769 7.0342 0.0000 O 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
6 3 1 0 0 0 0
7 4 1 0 0 0 0
8 5 1 0 0 0 0
9 6 1 0 0 0 0
10 7 1 0 0 0 0
11 8 1 0 0 0 0
12 9 1 0 0 0 0
13 10 1 0 0 0 0
14 11 1 0 0 0 0
15 12 1 0 0 0 0
16 13 1 0 0 0 0
17 14 1 0 0 0 0
18 15 1 0 0 0 0
19 16 1 0 0 0 0
20 17 1 0 0 0 0
21 18 1 0 0 0 0
22 19 1 0 0 0 0
23 20 1 0 0 0 0
24 21 1 0 0 0 0
25 22 1 0 0 0 0
26 23 1 0 0 0 0
27 24 1 0 0 0 0
28 25 1 0 0 0 0
29 26 1 0 0 0 0
30 27 1 0 0 0 0
31 28 1 0 0 0 0
32 29 1 0 0 0 0
33 30 1 0 0 0 0
34 31 1 0 0 0 0
35 32 1 0 0 0 0
36 33 1 0 0 0 0
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38 35 1 0 0 0 0
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40 37 1 0 0 0 0
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44 41 1 0 0 0 0
45 42 1 0 0 0 0
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48 45 1 0 0 0 0
49 46 1 0 0 0 0
50 47 1 0 0 0 0
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53 50 1 0 0 0 0
54 51 1 0 0 0 0
57 55 1 0 0 0 0
57 56 1 0 0 0 0
58 52 1 0 0 0 0
59 53 1 0 0 0 0
60 54 1 0 0 0 0
61 58 2 0 0 0 0
62 59 2 0 0 0 0
63 60 2 0 0 0 0
64 55 1 0 0 0 0
64 58 1 0 0 0 0
65 56 1 0 0 0 0
65 59 1 0 0 0 0
66 57 1 0 0 0 0
66 60 1 0 0 0 0
M END
> <DATABASE_ID>
NP0336016
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C60H116O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-58(61)64-55-57(66-60(63)54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h57H,4-56H2,1-3H3
> <INCHI_KEY>
IZTDYXKTXNJHMQ-UHFFFAOYSA-N
> <FORMULA>
C60H116O6
> <MOLECULAR_WEIGHT>
933.5594
> <EXACT_MASS>
932.877191444
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
129.58669005401964
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1,3-bis(nonadecanoyloxy)propan-2-yl nonadecanoate
> <ALOGPS_LOGP>
10.67
> <JCHEM_LOGP>
22.925265669333335
> <ALOGPS_LOGS>
-7.93
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366662
> <JCHEM_POLAR_SURFACE_AREA>
78.9
> <JCHEM_REFRACTIVITY>
282.6993
> <JCHEM_ROTATABLE_BOND_COUNT>
59
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.11e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1,3-bis(nonadecanoyloxy)propan-2-yl nonadecanoate
> <JCHEM_VEBER_RULE>
0
$$$$