| Entry |
|
|---|
| Name |
Simenepag (USAN/INN) |
|---|
| Formula |
C23H29NO5S
|
|---|
| Exact mass |
431.1766
|
|---|
| Mol weight |
431.5451
|
|---|
| Structure |
|
|---|
| Simcomp |
|
|---|
| Remark |
|
|---|
| Efficacy |
Antiglaucoma |
|---|
| Comment |
Treatment of glaucoma, ocular hypertension
|
|---|
| Structure map |
|
|---|
| Other DBs |
|
|---|
| KCF data |
ATOM 30
1 N1y N 20.6500 -24.9200
2 C1y C 20.6500 -26.3200
3 C8y C 21.8400 -24.2200
4 C1b C 21.8400 -27.0200
5 C5x C 19.3200 -24.5000
6 C1x C 18.4800 -25.6200
7 C1x C 19.3200 -26.7400
8 O2a O 23.0300 -26.3200
9 C1b C 24.2200 -27.0200
10 C8y C 25.4100 -26.3200
11 C8x C 23.0300 -24.9200
12 C8x C 24.2900 -24.2200
13 C8y C 24.2900 -22.8200
14 C8x C 23.1000 -22.1200
15 C8x C 21.8400 -22.8200
16 C1c C 25.4800 -22.1200
17 C1b C 26.6700 -22.8200
18 O1a O 25.4800 -20.7200
19 C1b C 27.8600 -22.1200
20 C1b C 29.1200 -22.8200
21 C1b C 30.3100 -22.1200
22 C1a C 31.5000 -22.8200
23 C8x C 25.4100 -24.9200
24 S2x S 26.7400 -26.7400
25 C8y C 27.5800 -25.6200
26 C8x C 26.7400 -24.5000
27 O5x O 18.9000 -23.1700
28 C6a C 29.0500 -25.6200
29 O6a O 29.7500 -26.8800
30 O6a O 29.7500 -24.4300
BOND 32
1 1 2 1
2 1 3 1
3 2 4 1 #Up
4 1 5 1
5 5 6 1
6 6 7 1
7 2 7 1
8 4 8 1
9 8 9 1
10 9 10 1
11 3 11 2
12 11 12 1
13 12 13 2
14 13 14 1
15 14 15 2
16 3 15 1
17 13 16 1
18 16 17 1
19 16 18 1 #Up
20 17 19 1
21 19 20 1
22 20 21 1
23 21 22 1
24 23 10 2
25 10 24 1
26 24 25 1
27 25 26 2
28 23 26 1
29 5 27 2
30 25 28 1
31 28 29 1
32 28 30 2
|
|---|
