COMPOUND: C06495
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Entry
C06495 Compound
Name
Compound III(S);
5-(7-(4-(4-Ethyl-4,5-dihydrooxazol-2-yl)phenoxy)heptyl)-3-methylisoxazole
Formula
C22H30N2O3
Exact mass
370.2256
Mol weight
370.4852
Structure
Mol file
KCF file
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Other DBs
PubChem:
8726
ChEBI:
3845
NIKKAJI:
J470.569F
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KCF data
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ATOM 27
1 C1b C 20.0465 -19.6226
2 C8y C 18.8551 -20.3234
3 O2x O 17.7339 -19.4824
4 C8x C 18.4347 -21.6549
5 N5x N 16.6126 -20.3234
6 C8y C 17.0330 -21.6549
7 C1a C 16.2622 -22.7762
8 C2y C 33.3591 -17.4501
9 C8y C 32.1678 -18.1509
10 O2x O 33.0087 -16.0485
11 N2x N 34.7607 -17.4501
12 C8x C 32.1678 -19.5526
13 C8x C 30.9764 -17.4501
14 C1x C 34.1300 -15.2776
15 C1y C 35.2513 -16.1887
16 C8x C 30.9764 -20.2534
17 C8x C 29.7149 -18.1509
18 C8y C 29.7149 -19.5526
19 O2a O 28.5236 -20.2534
20 C1b C 27.3322 -19.5526
21 C1b C 26.0707 -20.2534
22 C1b C 24.8793 -19.5526
23 C1b C 23.6880 -20.2534
24 C1b C 36.4651 -15.4879
25 C1a C 37.6790 -16.1887
26 C1b C 22.4476 -19.5300
27 C1b C 21.2351 -20.2300
BOND 29
1 1 2 1
2 2 3 1
3 2 4 2
4 3 5 1
5 4 6 1
6 6 7 1
7 5 6 2
8 8 9 1
9 8 10 1
10 8 11 2
11 9 12 1
12 9 13 2
13 10 14 1
14 11 15 1
15 12 16 2
16 13 17 1
17 16 18 1
18 18 19 1
19 19 20 1
20 20 21 1
21 21 22 1
22 22 23 1
23 14 15 1
24 17 18 2
25 15 24 1
26 24 25 1
27 23 26 1
28 26 27 1
29 1 27 1
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