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Dichlothiazide
6-chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide |
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ID: BBC/472 CAS:58-93-5 Supplier:Aronis SMILES:NS(=O)(=O)c1c(Cl)cc2NCNS(=O)(=O)c2c1 FORMULA: C7H8ClN3O4S2
MASS: 297.7391
EXACT MASS: 296.9644754
INTERATOMIC DISTANCES
N 1 S 2 O 3 O 4 C 5 C 6
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N 1 0.0000
S 2 0.8250 0.0000
O 3 1.1668 0.8250 0.0000
O 4 1.1668 0.8250 1.6501 0.0000
C 5 1.6501 0.8250 1.1668 1.1668 0.0000
C 6 2.1828 1.4290 1.9752 1.2424 0.8250 0.0000
Cl 7 2.1828 1.6500 2.4002 1.0224 1.4290 0.8250
C 8 2.9746 2.1827 2.5737 2.0654 1.4289 0.8249
C 9 3.3000 2.4750 2.6089 2.6089 1.6500 1.4289
N 10 4.1250 3.3000 3.4016 3.4016 2.4750 2.1827
C 11 4.5935 3.7807 3.7142 4.0191 2.9746 2.8579
N 12 4.3656 3.5961 3.3549 3.9963 2.8579 2.9746
S 13 3.5961 2.8579 2.5476 3.3475 2.1827 2.4750
O 14 4.1086 3.4466 2.9768 4.0322 2.8705 3.2625
O 15 3.0500 2.4119 1.9169 3.0531 1.9217 2.4692
C 16 2.9746 2.1827 2.0655 2.5737 1.4289 1.6500
C 17 2.1827 1.4289 1.2424 1.9752 0.8249 1.4289
Cl 7 C 8 C 9 N 10 C 11 N 12
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Cl 7 0.0000
C 8 1.4289 0.0000
C 9 2.1827 0.8250 0.0000
N 10 2.8579 1.4290 0.8250 0.0000
C 11 3.5961 2.1828 1.4290 0.8250 0.0000
N 12 3.7807 2.4751 1.6501 1.4290 0.8250 0.0000
S 13 3.3000 2.1828 1.4290 1.6500 1.4290 0.8250
O 14 4.0850 3.0077 2.2460 2.3428 1.8786 1.0606
O 15 3.2596 2.4526 1.8786 2.3428 2.2460 1.6250
C 16 2.4750 1.4290 0.8250 1.4290 1.6501 1.4290
C 17 2.1827 1.6500 1.4290 2.1828 2.4751 2.1828
S 13 O 14 O 15 C 16 C 17
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S 13 0.0000
O 14 0.8250 0.0000
O 15 0.8250 1.0606 0.0000
C 16 0.8250 1.6250 1.0606 0.0000
C 17 1.4290 2.0587 1.0987 0.8250 0.0000
ATOMIC CHARGES
N 1 0.0392372651
S 2 0.0943517929
O 3 -0.1502684344
O 4 -0.1502684344
C 5 0.1369443484
C 6 0.0776823999
Cl 7 -0.0808058493
C 8 0.0302401924
C 9 0.0865276541
N 10 -0.2152872238
C 11 0.2267504555
N 12 -0.0537477829
S 13 0.0797432371
O 14 -0.1515016004
O 15 -0.1515016004
C 16 0.1397614809
C 17 0.0421420994
BOND ANGLES
4 2 3 O2 So2 O2 179.974
5 2 3 Car So2 O2 90.000
3 2 4 O2 So2 O2 179.974
5 2 4 Car So2 O2 90.000
3 2 5 O2 So2 Car 90.000
2 5 6 So2 Car Car 119.999
2 5 17 So2 Car Car 119.999
4 2 5 O2 So2 Car 90.000
2 5 6 So2 Car Car 119.999
2 5 17 So2 Car Car 119.999
17 5 6 Car Car Car 120.002
5 6 7 Car Car Cl 119.999
5 6 8 Car Car Car 120.002
8 6 7 Car Car Cl 119.999
7 6 8 Cl Car Car 119.999
6 8 9 Car Car Car 119.999
16 9 10 Car Car Npl 119.999
9 10 11 Car Npl C3 120.002
15 13 14 O2 So2 O2 79.999
16 13 14 Car So2 O2 159.998
14 13 15 O2 So2 O2 79.999
16 13 15 Car So2 O2 80.000
14 13 16 O2 So2 Car 159.998
13 16 17 So2 Car Car 120.002
15 13 16 O2 So2 Car 80.000
13 16 17 So2 Car Car 120.002
10 9 16 Npl Car Car 119.999
9 16 17 Car Car Car 119.999
6 5 17 Car Car Car 120.002
TORSION ANGLES
1 2 5 6 179.974
1 2 5 17 0.026
3 2 5 6 179.974
3 2 5 17 0.026
4 2 5 6 0.026
4 2 5 17 179.974
2 5 6 7 0.026
2 5 6 8 179.974
17 5 6 7 179.974
17 5 6 8 0.026
5 6 8 9 0.026
7 6 8 9 179.974
6 8 9 10 179.974
6 8 9 16 0.026
8 9 10 11 179.974
16 9 10 11 0.026
9 10 11 12 0.026
10 11 12 13 0.026
11 12 13 14 179.974
11 12 13 15 179.974
11 12 13 16 0.026
12 13 16 9 0.026
12 13 16 17 179.974
14 13 16 9 179.974
14 13 16 17 0.026
15 13 16 9 179.974
15 13 16 17 0.026
8 9 16 13 179.974
8 9 16 17 0.026
10 9 16 13 0.026
10 9 16 17 179.974
13 16 17 5 179.974
9 16 17 5 0.026
2 5 17 16 179.974
6 5 17 16 0.026
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