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Sulfapiridazin sodium |
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ID: BBC/495 CAS:2577-32-4 Supplier:Aronis SMILES:S(=O)(=O)([N-]c1nnc(OC)cc1)c1ccc(N)cc1.[Na+] 168960 FORMULA: C11H11N4NaO3S
MASS: 302.2848
EXACT MASS: 302.0449555
INTERATOMIC DISTANCES
S 1 O 2 O 3 O 4 N 5 N 6
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S 1 0.0000
O 2 1.0000 0.0000
O 3 1.0000 2.0000 0.0000
O 4 4.5825 5.3785 3.8822 0.0000
N 5 1.0000 1.4143 1.4141 4.0000 0.0000
N 6 2.6457 3.1196 2.5035 2.6458 1.7320 0.0000
N 7 3.9967 4.1199 4.1199 7.8072 4.9966 6.5541
N 8 3.4640 4.0576 3.0879 1.7321 2.6457 1.0000
C 9 0.9967 1.4119 1.4119 5.2889 1.9966 3.6023
C 10 1.7292 1.5026 2.3922 6.2426 2.6426 4.3558
C 11 1.7292 2.3921 1.5027 5.1933 2.6426 3.9967
C 12 2.9967 3.1592 3.1592 6.9253 3.9967 5.5645
C 13 2.6426 2.5003 3.1170 6.9974 3.6023 5.2883
C 14 2.6426 3.1169 2.5003 6.0797 3.6023 4.9966
C 15 1.7320 2.3942 1.5059 3.0000 1.0000 1.0000
C 16 1.9999 2.9093 1.2392 2.6458 1.7319 1.7320
C 17 3.0000 3.8982 2.1917 1.7320 2.6457 2.0000
C 18 3.6055 4.3814 2.9671 1.0000 3.0000 1.7320
C 19 5.2915 5.9940 4.6980 1.0000 4.5825 3.0000
Na 20 3.9042 2.9046 4.9039 7.9915 4.0542 5.4301
N 7 N 8 C 9 C 10 C 11 C 12
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N 7 0.0000
N 8 7.2078 0.0000
C 9 3.0000 4.3558 0.0000
C 10 2.6458 5.1932 1.0001 0.0000
C 11 2.6457 4.5793 1.0000 1.7322 0.0000
C 12 1.0000 6.2417 2.0000 1.7322 1.7320 0.0000
C 13 1.7321 6.0797 1.7321 1.0000 2.0001 1.0001
C 14 1.7320 5.5644 1.7320 2.0000 1.0000 0.9999
C 15 5.5644 1.7320 2.6425 3.4612 2.9967 4.5793
C 16 5.2883 2.0000 2.6432 3.6032 2.6426 4.3558
C 17 6.0797 1.7320 3.6032 4.5805 3.4612 5.1933
C 18 6.9969 0.9999 4.3562 5.2890 4.3559 6.0798
C 19 8.7147 2.0000 6.0800 6.9974 6.0797 7.8072
Na 20 5.5175 6.4298 4.0054 3.3440 4.9703 4.8625
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 1.7321 0.0000
C 15 4.3558 3.9966 0.0000
C 16 4.3562 3.6023 0.9999 0.0000
C 17 5.2890 4.3559 1.7320 1.0001 0.0000
C 18 6.0801 5.2884 2.0000 1.7321 1.0000 0.0000
C 19 7.8075 6.9969 3.6055 3.4641 2.6457 1.7320
Na 20 3.8707 5.3388 5.0292 5.7407 6.6942 7.0004
C 19 Na 20
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C 19 0.0000
Na 20 8.4295 0.0000
ATOMIC CHARGES
S 1 0.0000000000
O 2 0.0000000000
O 3 0.0000000000
O 4 0.0000000000
N 5 -1.0000000000
N 6 0.0000000000
N 7 0.0000000000
N 8 0.0000000000
C 9 0.0000000000
C 10 0.0000000000
C 11 0.0000000000
C 12 0.0000000000
C 13 0.0000000000
C 14 0.0000000000
C 15 0.0000000000
C 16 0.0000000000
C 17 0.0000000000
C 18 0.0000000000
C 19 0.0000000000
Na 20 0.0000000000
BOND ANGLES
3 1 2 O2 So2 O2 179.974
5 1 2 Npl So2 O2 90.004
9 1 2 Car So2 O2 90.000
2 1 3 O2 So2 O2 179.974
5 1 3 Npl So2 O2 89.996
9 1 3 Car So2 O2 90.000
2 1 5 O2 So2 Npl 90.004
1 5 15 So2 Npl Car 120.003
3 1 5 O2 So2 Npl 89.996
1 5 15 So2 Npl Car 120.003
9 1 5 Car So2 Npl 179.974
1 5 15 So2 Npl Car 120.003
2 1 9 O2 So2 Car 90.000
1 9 10 So2 Car Car 119.995
1 9 11 So2 Car Car 120.004
3 1 9 O2 So2 Car 90.000
1 9 10 So2 Car Car 119.995
1 9 11 So2 Car Car 120.004
5 1 9 Npl So2 Car 179.974
1 9 10 So2 Car Car 119.995
1 9 11 So2 Car Car 120.004
19 4 18 C3 O3 Car 119.993
18 4 19 Car O3 C3 119.993
15 6 8 Car Nar Nar 119.998
6 8 18 Nar Nar Car 120.005
8 6 15 Nar Nar Car 119.998
6 15 16 Nar Car Car 120.003
11 9 10 Car Car Car 120.002
9 10 13 Car Car Car 119.995
10 9 11 Car Car Car 120.002
9 11 14 Car Car Car 119.999
14 12 13 Car Car Car 119.998
13 12 14 Car Car Car 119.998
TORSION ANGLES
2 1 5 15 179.974
3 1 5 15 0.026
9 1 5 15 0.026
2 1 9 10 0.026
2 1 9 11 179.974
3 1 9 10 179.974
3 1 9 11 0.026
5 1 9 10 179.974
5 1 9 11 0.026
19 4 18 8 0.026
19 4 18 17 179.974
1 5 15 6 179.974
1 5 15 16 0.026
15 6 8 18 0.026
8 6 15 5 179.974
8 6 15 16 0.026
6 8 18 4 179.974
6 8 18 17 0.026
1 9 10 13 179.974
11 9 10 13 0.026
1 9 11 14 179.974
10 9 11 14 0.026
9 10 13 12 0.026
9 11 14 12 0.026
7 12 13 10 179.974
14 12 13 10 0.026
7 12 14 11 179.974
13 12 14 11 0.026
5 15 16 17 179.974
6 15 16 17 0.026
15 16 17 18 0.026
16 17 18 4 179.974
16 17 18 8 0.026
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