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Ramatroban |
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ID: B187311 CAS:116649-85-5 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:S(=O)(=O)(N[C@H]1Cc2c(n(c3c2cccc3)CCC(=O)O)CC1)c1ccc(cc1)F FORMULA: C21H21FN2O4S
MASS: 416.4658
EXACT MASS: 416.1206064
INTERATOMIC DISTANCES
S 1 N 2 C 3 C 4 C 5 C 6
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S 1 0.0000
N 2 3.4130 0.0000
C 3 2.6677 0.7457 0.0000
C 4 2.5625 1.2051 0.7417 0.0000
C 5 3.7190 0.7377 1.1951 1.1977 0.0000
C 6 3.2702 1.2000 1.1935 0.7353 0.7426 0.0000
N 7 0.7396 2.9592 2.2255 1.9612 3.1530 2.6293
C 8 3.8820 0.7406 1.3258 1.9232 1.3194 1.9190
C 9 0.7454 3.8266 3.0993 3.1360 4.2319 3.8652
C 10 2.2255 1.3532 0.7396 1.2859 1.9237 1.8945
C 11 4.6073 1.2862 1.9912 2.4780 1.5539 2.2760
C 12 1.9604 1.9032 1.2822 0.7375 1.9253 1.3454
O 13 0.7489 4.1615 3.4163 3.2928 4.4606 3.9877
O 14 0.7417 3.2833 2.5667 2.6717 3.7223 3.4067
C 15 5.2219 2.0046 2.6745 3.2064 2.2869 3.0150
C 16 1.2875 2.2100 1.4750 1.2750 2.4415 1.9878
O 17 5.2401 2.3396 2.8919 3.5265 2.7892 3.4741
C 18 1.2948 3.6188 2.9442 3.1579 4.1312 3.8905
C 19 1.2948 4.5655 3.8339 3.8274 4.9501 4.5474
C 20 1.4859 1.9970 1.2750 1.4750 2.4402 2.1989
C 21 2.2480 4.8973 4.2362 4.4448 5.4257 5.1791
O 22 5.8849 2.5576 3.2749 3.7236 2.6703 3.4126
C 23 1.9847 5.0596 4.3517 4.4347 5.5091 5.1658
C 24 1.9847 4.2124 3.5811 3.8634 4.7761 4.5897
F 25 2.9905 5.5030 4.8730 5.1319 6.0678 5.8630
C 26 4.4434 1.3443 1.9222 1.8947 0.7371 1.2831
C 27 3.6734 1.8934 1.9187 1.3426 1.2782 0.7348
C 28 4.7481 1.9903 2.4412 2.2030 1.2768 1.4784
C 29 4.4051 2.2030 2.4395 1.9887 1.4756 1.2768
N 7 C 8 C 9 C 10 C 11 C 12
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N 7 0.0000
C 8 3.5233 0.0000
C 9 1.4735 4.1913 0.0000
C 10 1.9705 1.6724 2.5245 0.0000
C 11 4.2149 0.7421 4.9320 2.4103 0.0000
C 12 1.2875 2.5852 2.6126 1.4875 3.1885 0.0000
O 13 1.3753 4.6190 0.7389 2.9535 5.3482 2.6563
O 14 1.2879 3.6274 0.5680 1.9653 4.3689 2.2270
C 15 4.8800 1.3568 5.4849 2.9983 0.7411 3.9059
C 16 0.7504 2.7776 1.8910 1.2859 3.4649 0.7375
O 17 4.9973 1.6044 5.4038 3.0385 1.2793 4.1708
C 18 1.8951 3.8614 0.7499 2.2664 4.6002 2.7831
C 19 2.0175 4.9359 0.7448 3.2692 5.6768 3.2530
C 20 1.2921 2.4029 1.8296 0.7396 3.1352 1.2822
C 21 2.9696 5.0883 1.5026 3.5445 5.8177 4.0236
O 22 5.4995 2.0036 6.1823 3.6736 1.2848 4.4482
C 23 2.7225 5.3502 1.3028 3.7212 6.0910 3.9120
C 24 2.6318 4.3638 1.3058 2.8671 5.0877 3.5254
F 25 3.7109 5.6295 2.2451 4.1595 6.3436 4.7423
C 26 3.8553 1.6653 4.9676 2.6379 1.5515 2.5964
C 27 2.9710 2.5758 4.3314 2.5945 2.8124 1.7196
C 28 4.0958 2.3960 5.3389 3.1799 2.2701 2.8083
C 29 3.7072 2.7709 5.0528 3.1616 2.8134 2.4466
O 13 O 14 C 15 C 16 O 17 C 18
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O 13 0.0000
O 14 1.1760 0.0000
C 15 5.9517 4.9172 0.0000
C 16 2.0212 1.4895 4.1342 0.0000
O 17 5.9411 4.8395 0.7439 4.2743 0.0000
C 18 1.4888 0.6078 5.0841 2.0502 4.9180 0.0000
C 19 0.7425 1.3097 6.2258 2.5598 6.1289 1.2905
C 20 2.2167 1.2917 3.7368 0.7417 3.7678 1.7026
C 21 1.9772 1.7970 6.2467 3.2862 5.9971 1.2959
O 22 6.6226 5.6158 0.7375 4.7493 1.2853 5.8043
C 23 1.4938 1.7874 6.5848 3.1937 6.4095 1.5009
C 24 1.9798 1.3529 5.5020 2.7960 5.2462 0.7514
F 25 2.6897 2.5171 6.7181 4.0050 6.4036 1.9753
C 26 5.1813 4.4594 2.1853 3.1601 2.8253 4.8645
C 27 4.3456 3.9246 3.5296 2.4450 4.0648 4.4513
C 28 5.4615 4.8673 2.8575 3.4661 3.5303 5.3248
C 29 5.0822 4.6300 3.4672 3.1624 4.0925 5.1399
C 19 C 20 C 21 O 22 C 23 C 24
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C 19 0.0000
C 20 2.5695 0.0000
C 21 1.2988 2.9980 0.0000
O 22 6.9255 4.4064 6.9785 0.0000
C 23 0.7514 3.0774 0.7561 7.3039 0.0000
C 24 1.5009 2.3909 0.7510 6.2352 1.3081 0.0000
F 25 1.9772 3.6675 0.7425 7.4550 1.2956 1.2926
C 26 5.6834 3.1767 6.1578 2.3654 6.2462 5.5007
C 27 4.9680 2.8030 5.7193 3.8187 5.6315 5.1750
C 28 6.0256 3.6222 6.6197 2.9247 6.6372 5.9991
C 29 5.6990 3.4637 6.4188 3.6146 6.3548 5.8514
F 25 C 26 C 27 C 28 C 29
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F 25 0.0000
C 26 6.7932 0.0000
C 27 6.4250 1.4793 0.0000
C 28 7.2852 0.7387 1.2814 0.0000
C 29 7.1151 1.2824 0.7376 0.7426 0.0000
ATOMIC CHARGES
S 1 0.0768000874
N 2 -0.3303663958
C 3 0.0331598546
C 4 -0.0076750910
C 5 0.0593373209
C 6 0.0129401659
N 7 -0.0789226292
C 8 0.1175304804
C 9 0.1236924387
C 10 0.0449651725
C 11 0.1384164225
C 12 0.0468322933
O 13 -0.1515953205
O 14 -0.1515953205
C 15 0.3668383173
C 16 0.1024479061
O 17 -0.2455812584
C 18 0.0222597242
C 19 0.0222597242
C 20 0.0258747929
C 21 0.1402245342
O 22 -0.2455812584
C 23 0.0310076289
C 24 0.0310076289
F 25 -0.2041708076
C 26 0.0171683478
C 27 0.0011574118
C 28 0.0014810518
C 29 0.0000867772
BOND ANGLES
4 3 10 Car Car C3 120.466
3 10 20 Car C3 C3 119.069
2 5 6 Nar Car Car 108.324
5 6 4 Car Car Car 108.279
21 24 18 Car Car Car 119.213
24 18 9 Car Car Car 120.863
26 28 29 Car Car Car 119.939
28 29 27 Car Car Car 119.934
18 24 21 Car Car Car 119.213
24 21 23 Car Car Car 120.451
10 3 4 C3 Car Car 120.466
3 4 12 Car Car C3 120.184
6 5 2 Car Car Nar 108.324
5 2 3 Car Nar Car 107.347
29 28 26 Car Car Car 119.939
28 26 5 Car Car Car 119.802
TORSION ANGLES
8 2 3 10 0.026
8 2 3 4 179.974
5 2 3 10 179.974
5 2 3 4 0.026
2 3 10 20 179.974
4 3 10 20 0.026
6 4 12 16 179.974
3 4 12 16 0.026
26 5 6 4 179.974
26 5 6 27 0.026
2 5 6 4 0.026
2 5 6 27 179.974
5 6 4 12 179.974
5 6 4 3 0.026
27 6 4 12 0.026
27 6 4 3 179.974
16 7 1 9 0.026
16 7 1 13 179.974
16 7 1 14 0.026
11 8 2 3 179.974
11 8 2 5 0.026
18 9 1 7 0.026
18 9 1 13 179.974
18 9 1 14 0.026
19 9 1 7 179.974
19 9 1 13 0.026
19 9 1 14 179.974
3 10 20 16 0.026
15 11 8 2 179.974
4 12 16 7 179.974
4 12 16 20 0.026
17 15 11 8 0.026
22 15 11 8 179.974
12 16 7 1 179.974
20 16 7 1 0.026
24 18 9 1 179.974
24 18 9 19 0.026
23 19 9 1 179.974
23 19 9 18 0.026
10 20 16 12 0.026
10 20 16 7 179.974
25 21 23 19 179.974
24 21 23 19 0.026
21 23 19 9 0.026
21 24 18 9 0.026
28 26 5 6 0.026
28 26 5 2 179.974
29 27 6 5 0.026
29 27 6 4 179.974
26 28 29 27 0.026
28 29 27 6 0.026
18 24 21 23 0.026
18 24 21 25 179.974
2 3 4 12 179.974
2 3 4 6 0.026
10 3 4 12 0.026
10 3 4 6 179.974
6 5 2 3 0.026
6 5 2 8 179.974
26 5 2 3 179.974
26 5 2 8 0.026
29 28 26 5 0.026
CHIRAL ATOMS
S 1 is chiral: counterclockwise
N 2 is chiral: counterclockwise
C 16 is chiral: clockwise
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