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Etazole
4-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide |
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ID: BBC/507 CAS:94-19-9 Supplier:Aronis SMILES:S(=O)(=O)(Nc1sc(nn1)CC)c1ccc(N)cc1 7181 FORMULA: C10H12N4O2S2
MASS: 284.3579
EXACT MASS: 284.0401676
INTERATOMIC DISTANCES
S 1 S 2 O 3 O 4 N 5 N 6
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S 1 0.0000
S 2 2.0886 0.0000
O 3 1.0000 2.9868 0.0000
O 4 1.0000 1.3427 2.0000 0.0000
N 5 1.0000 1.7820 1.4142 1.4142 0.0000
N 6 2.6767 1.6181 3.1790 2.4947 1.7820 0.0000
N 7 3.3317 1.6181 3.9997 2.8641 2.5876 1.0000
N 8 4.0000 5.3952 4.1231 4.1231 5.0000 6.5666
C 9 1.0000 2.7474 1.4142 1.4142 2.0000 3.6268
C 10 1.7320 3.7046 1.5060 2.3942 2.6457 4.3965
C 11 1.7320 2.7494 2.3942 1.5060 2.6457 3.9959
C 12 1.7320 1.0001 2.3942 1.5060 1.0000 1.0000
C 13 3.0000 4.4633 3.1623 3.1623 4.0000 5.5796
C 14 2.6457 4.4621 2.5036 3.1196 3.6055 5.3215
C 15 2.6457 3.7075 3.1196 2.5036 3.6055 4.9956
C 16 3.8542 1.7820 4.7688 2.9948 3.5201 2.5875
C 17 3.0608 1.0000 3.9072 2.3390 2.5876 1.6180
C 18 4.7650 2.6767 5.6362 3.9551 4.3155 3.0608
N 7 N 8 C 9 C 10 C 11 C 12
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N 7 0.0000
N 8 6.9799 0.0000
C 9 4.1839 3.0000 0.0000
C 10 5.0579 2.6457 1.0000 0.0000
C 11 4.3396 2.6457 1.0000 1.7320 0.0000
C 12 1.6180 5.5678 2.6457 3.4641 3.0000 0.0000
C 13 6.0262 1.0000 2.0000 1.7320 1.7320 4.5826
C 14 5.9150 1.7320 1.7320 1.0000 2.0000 4.3589
C 15 5.3139 1.7320 1.7320 2.0000 1.0000 4.0000
C 16 1.7820 6.6866 4.3953 5.3865 4.1337 2.5876
C 17 1.0000 6.3293 3.7472 4.7031 3.6928 1.6181
C 18 2.0886 7.6833 5.3653 6.3490 5.1328 3.3318
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 1.0000 0.0000
C 15 1.0000 1.7320 0.0000
C 16 5.8521 6.0397 4.9549 0.0000
C 17 5.4210 5.4582 4.6162 1.0000 0.0000
C 18 6.8520 7.0279 5.9521 1.0000 1.7320 0.0000
ATOMIC CHARGES
S 1 0.0947207372
S 2 -0.0317565191
O 3 -0.1482424570
O 4 -0.1482424570
N 5 -0.0684564996
N 6 -0.1225545009
N 7 -0.1439298204
N 8 -0.1280562575
C 9 0.1271983509
C 10 0.0216330049
C 11 0.0216330049
C 12 0.2237294101
C 13 0.0891731931
C 14 0.0194356531
C 15 0.0194356531
C 16 0.0545407262
C 17 0.1124105636
C 18 0.0073282144
BOND ANGLES
4 1 3 O2 So2 O2 179.974
5 1 3 Npl So2 O2 90.000
9 1 3 Car So2 O2 90.000
3 1 4 O2 So2 O2 179.974
5 1 4 Npl So2 O2 90.000
9 1 4 Car So2 O2 90.000
3 1 5 O2 So2 Npl 90.000
1 5 12 So2 Npl Car 120.001
4 1 5 O2 So2 Npl 90.000
1 5 12 So2 Npl Car 120.001
9 1 5 Car So2 Npl 179.974
1 5 12 So2 Npl Car 120.001
3 1 9 O2 So2 Car 90.000
1 9 10 So2 Car Car 120.001
1 9 11 So2 Car Car 120.001
4 1 9 O2 So2 Car 90.000
1 9 10 So2 Car Car 120.001
1 9 11 So2 Car Car 120.001
5 1 9 Npl So2 Car 179.974
1 9 10 So2 Car Car 120.001
1 9 11 So2 Car Car 120.001
17 2 12 Car S2 Car 107.995
12 2 17 Car S2 Car 107.995
12 6 7 Car Nar Nar 108.004
6 7 17 Nar Nar Car 108.001
7 6 12 Nar Nar Car 108.004
11 9 10 Car Car Car 119.999
9 10 14 Car Car Car 120.001
10 9 11 Car Car Car 119.999
9 11 15 Car Car Car 120.001
15 13 14 Car Car Car 119.999
14 13 15 Car Car Car 119.999
18 16 17 C3 C3 Car 120.003
17 16 18 Car C3 C3 120.003
TORSION ANGLES
3 1 5 12 179.974
4 1 5 12 0.026
9 1 5 12 180.000
3 1 9 10 0.026
3 1 9 11 179.974
4 1 9 10 179.974
4 1 9 11 0.026
5 1 9 10 180.000
5 1 9 11 180.000
17 2 12 5 179.974
17 2 12 6 0.026
12 2 17 7 0.026
12 2 17 16 179.974
1 5 12 2 0.026
1 5 12 6 179.974
12 6 7 17 0.026
7 6 12 2 0.026
7 6 12 5 179.974
6 7 17 2 0.026
6 7 17 16 179.974
1 9 10 14 179.974
11 9 10 14 0.026
1 9 11 15 179.974
10 9 11 15 0.026
9 10 14 13 0.026
9 11 15 13 0.026
8 13 14 10 179.974
15 13 14 10 0.026
8 13 15 11 179.974
14 13 15 11 0.026
18 16 17 2 179.974
18 16 17 7 0.026
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