COMPOUND: C12262
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Entry
C12262 Compound
Name
4,4-Disubstituted cyclohexenone
Formula
C19H25NO5
Exact mass
347.1733
Mol weight
347.4055
Structure
Mol file
KCF file
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Other DBs
PubChem:
14407
ChEBI:
31123
NIKKAJI:
J1.679.657C
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KCF data
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ATOM 25
1 C1z C 27.4226 -20.6254
2 C2x C 27.4226 -22.0322
3 C8y C 27.4050 -19.2246
4 C1x C 26.2084 -19.9309
5 C8x C 28.6192 -18.5066
6 C8x C 26.1852 -18.5359
7 C1x C 24.9886 -20.6254
8 C8y C 28.6076 -17.1056
9 C8x C 26.1735 -17.1349
10 C8y C 27.3818 -16.4169
11 O2a O 29.8042 -16.4052
12 O2a O 27.3702 -15.0219
13 C1a C 31.0182 -17.0999
14 C1a C 28.5842 -14.3097
15 C2x C 26.2145 -22.7344
16 C5x C 24.9886 -22.0322
17 O5x O 23.7805 -22.7325
18 C1b C 28.6220 -19.9214
19 C1b C 29.8280 -20.6196
20 N1c N 29.8263 -22.0162
21 C7a C 31.0350 -22.7158
22 O7a O 31.0333 -24.1123
23 O6a O 32.2453 -22.0190
24 C1a C 29.8230 -24.8092
25 C1a C 28.6160 -22.7129
BOND 26
1 8 11 1
2 10 12 1
3 11 13 1
4 12 14 1
5 7 16 1
6 9 10 1
7 1 2 1
8 15 16 1
9 1 3 1 #Down
10 16 17 2
11 1 4 1
12 1 18 1 #Up
13 2 15 2
14 18 19 1
15 3 5 2
16 19 20 1
17 3 6 1
18 20 21 1
19 4 7 1
20 21 22 1
21 5 8 1
22 21 23 2
23 6 9 2
24 22 24 1
25 8 10 2
26 20 25 1
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