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4-methoxy-7H-pyrimido[4,5-b][1,4]thiazin-6-amine |
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ID: BBC/339 CAS:37497-00-0 Supplier:Aronis SMILES:c12N=C(CSc1ncnc2OC)N FORMULA: C7H8N4OS
MASS: 196.2296
EXACT MASS: 196.0418819
INTERATOMIC DISTANCES
C 1 N 2 C 3 C 4 S 5 N 6
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C 1 0.0000
N 2 1.3164 0.0000
C 3 1.3042 2.2720 0.0000
C 4 1.3684 2.3088 2.3283 0.0000
S 5 2.2612 2.6167 1.3101 3.5238 0.0000
N 6 2.3211 3.5270 1.3641 2.7125 2.3088 0.0000
C 7 2.2750 1.3164 2.6223 3.5178 2.2612 3.9863
N 8 2.3585 3.5520 2.7112 1.3659 4.0213 2.3583
C 9 2.7112 4.0275 2.3585 2.3655 3.5498 1.3619
C 10 2.6223 2.2720 2.2750 3.9905 1.3101 3.5162
N 11 3.4681 2.2667 3.9315 4.5752 3.4619 5.2955
O 12 2.3179 2.6562 3.5104 1.3044 4.5790 4.0168
C 13 3.5265 3.9752 4.5986 2.2704 5.7660 4.8218
C 7 N 8 C 9 C 10 N 11 O 12
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C 7 0.0000
N 8 4.6334 0.0000
C 9 4.8225 1.3708 0.0000
C 10 1.3042 4.8225 4.6334 0.0000
N 11 1.3092 5.7967 6.0997 2.2678 0.0000
O 12 3.9725 2.3189 3.5612 4.7677 4.7501 0.0000
C 13 5.2916 2.6553 4.0257 6.0590 6.0372 1.3191
C 13
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C 13 0.0000
ATOMIC CHARGES
C 1 0.2689858942
N 2 -0.0287560113
C 3 0.1566172937
C 4 0.2729940325
S 5 -0.0778991960
N 6 -0.2136240861
C 7 0.4032590626
N 8 -0.1861041479
C 9 0.2022063293
C 10 0.1895098727
N 11 0.2120022255
O 12 -0.4535466880
C 13 0.2543554189
BOND ANGLES
9 6 3 Car Nar Car 119.814
6 3 1 Nar Car Car 120.874
7 10 5 C2 C3 S3 119.745
10 5 3 C3 S3 Car 120.510
3 6 9 Car Nar Car 119.814
6 9 8 Nar Car Nar 119.311
5 10 7 S3 C3 C2 119.745
10 7 2 C3 C2 N2 120.217
TORSION ANGLES
7 2 1 3 0.026
7 2 1 4 179.974
5 3 1 2 0.026
5 3 1 4 179.974
6 3 1 2 179.974
6 3 1 4 0.026
8 4 1 2 179.974
8 4 1 3 0.026
12 4 1 2 0.026
12 4 1 3 179.974
10 5 3 1 0.026
10 5 3 6 179.974
9 6 3 1 0.026
9 6 3 5 179.974
11 7 2 1 179.974
10 7 2 1 0.026
9 8 4 1 0.026
9 8 4 12 179.974
6 9 8 4 0.026
7 10 5 3 0.026
13 12 4 1 179.974
13 12 4 8 0.026
3 6 9 8 0.026
5 10 7 2 0.026
5 10 7 11 179.974
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