| Entry |
|
|---|
| Name |
Simenepag isopropyl (USAN) |
|---|
| Formula |
C26H35NO5S
|
|---|
| Exact mass |
473.2236
|
|---|
| Mol weight |
473.63
|
|---|
| Structure |
|
|---|
| Simcomp |
|
|---|
| Remark |
|
|---|
| Efficacy |
Antiglaucoma |
|---|
| Comment |
Treatment of glaucoma, ocular hypertension
|
|---|
| Structure map |
|
|---|
| Other DBs |
|
|---|
| LinkDB |
|
|---|
| KCF data |
ATOM 33
1 N1y N 20.7200 -21.1400
2 C1y C 20.7200 -22.5400
3 C8y C 21.9100 -20.4400
4 C1b C 21.9100 -23.2400
5 C5x C 19.3900 -20.7200
6 C1x C 18.5500 -21.8400
7 C1x C 19.3900 -22.9600
8 O2a O 23.1000 -22.5400
9 C1b C 24.2900 -23.2400
10 C8y C 25.4800 -22.5400
11 C8x C 23.1000 -21.1400
12 C8x C 24.3600 -20.4400
13 C8y C 24.3600 -19.0400
14 C8x C 23.1700 -18.3400
15 C8x C 21.9100 -19.0400
16 C1c C 25.5500 -18.3400
17 C1b C 26.7400 -19.0400
18 O1a O 25.5500 -16.9400
19 C1b C 27.9300 -18.3400
20 C1b C 29.1900 -19.0400
21 C1b C 30.3800 -18.3400
22 C1a C 31.5700 -19.0400
23 C8x C 25.4800 -21.1400
24 S2x S 26.8100 -22.9600
25 C8y C 27.6500 -21.8400
26 C8x C 26.8100 -20.7200
27 O5x O 18.9700 -19.3900
28 C7a C 29.1200 -21.8400
29 O7a O 29.8200 -23.1000
30 O6a O 29.8200 -20.6500
31 C1c C 31.2198 -23.1231
32 C1a C 31.9501 -21.9054
33 C1a C 31.8900 -24.3293
BOND 35
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
33 29 31 1
34 31 32 1
35 31 33 1
|
|---|
