COMPOUND: C14838
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Entry
C14838 Compound
Name
Y 23684;
2-(4-Chlorophenyl)-5,6-dihydro-[1]benzothepino[5,4-c]pyridazin-3(2H)-one-7-oxide
Formula
C18H13ClN2O2S
Exact mass
356.0386
Mol weight
356.826
Structure
Mol file
KCF file
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Pathway
map07030
Anxiolytics
Other DBs
CAS:
118288-67-8
PubChem:
17395836
ChEBI:
79404
NIKKAJI:
J386.851F
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KCF data
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ATOM 24
1 N5x N 27.3687 -21.2090
2 N4y N 26.1788 -21.9090
3 C8y C 26.1788 -23.3089
4 C8x C 27.3687 -24.0089
5 O5x O 24.9189 -24.0089
6 C8y C 24.9189 -21.2090
7 C8x C 24.9189 -19.8091
8 C8x C 23.7289 -19.1091
9 C8y C 22.4690 -19.8091
10 C8x C 22.4690 -21.2090
11 C8x C 23.7289 -21.9090
12 X Cl 21.2790 -19.1091
13 C8y C 28.5587 -21.9090
14 C8y C 29.6786 -20.9990
15 C8y C 31.0086 -21.3490
16 S2x S 31.6386 -22.6090
17 C1x C 31.0086 -23.8689
18 C1x C 29.6786 -24.1489
19 C8x C 31.9940 -20.3547
20 C8x C 31.6257 -19.0041
21 C8x C 30.2957 -18.6541
22 C8x C 29.3103 -19.6484
23 O3c O 33.0385 -22.6090
24 C8y C 28.5811 -23.3089
BOND 27
1 1 2 1
2 2 3 1
3 3 4 1
4 3 5 2
5 2 6 1
6 6 7 2
7 7 8 1
8 8 9 2
9 9 10 1
10 10 11 2
11 6 11 1
12 9 12 1
13 15 16 1
14 16 17 1
15 14 15 1
16 13 14 1
17 17 18 1
18 15 19 2
19 19 20 1
20 20 21 2
21 21 22 1
22 14 22 2
23 16 23 2
24 13 1 2
25 4 24 2
26 13 24 1
27 24 18 1
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