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Nafamostat Mesilate |
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ID: B187178 CAS:82956-11-4 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:S(=O)(=O)(O)C.S(=O)(=O)(O)C.C(=O)(Oc1cc2c(cc(C(=N)N)cc2)cc1)c1ccc(NC(=N)N)cc1 FORMULA: C21H25N5O8S2
MASS: 539.5819
EXACT MASS: 539.1144548
INTERATOMIC DISTANCES
S 1 S 2 C 3 C 4 C 5 C 6
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S 1 0.0000
S 2 3.4633 0.0000
C 3 5.5478 4.0747 0.0000
C 4 2.8800 4.0011 3.3983 0.0000
C 5 10.0163 7.5827 4.6284 8.0191 0.0000
C 6 9.3632 7.0644 3.9208 7.3008 0.7432 0.0000
O 7 6.2342 4.7946 0.7411 3.9241 4.1274 3.3957
C 8 8.7388 6.3455 3.4011 6.7994 1.2792 0.7396
C 9 8.0883 5.8619 2.6797 6.0760 1.9530 1.2750
N 10 3.6144 4.3654 2.9639 0.7391 7.5230 6.7927
O 11 0.7417 2.9401 4.8116 2.3308 9.2755 8.6216
O 12 0.7458 3.9891 5.5138 2.5030 10.0804 9.4021
O 13 4.0586 0.7458 3.5859 4.1299 6.8595 6.3576
O 14 3.0332 0.7417 3.5892 3.2625 7.4453 6.8765
C 15 4.9675 3.9457 0.7447 2.6706 5.3485 4.6314
C 16 8.1116 6.1711 2.5750 5.8927 2.2183 1.4750
N 17 2.6733 4.4620 4.1306 0.7426 8.7430 8.0207
N 18 10.6506 8.3007 5.1908 8.5525 0.7468 1.2875
C 19 6.8287 5.0681 1.2875 4.6345 3.3932 2.6677
O 20 5.5137 3.5892 0.7417 3.7071 4.5073 3.8500
C 21 7.5039 5.8036 1.9604 5.1902 2.9666 2.2233
C 22 9.3833 7.3231 3.8500 7.1489 1.2879 0.7417
O 23 0.7417 3.0332 5.6794 3.3787 10.0073 9.3833
O 24 3.9891 0.7458 4.6319 4.7447 7.7899 7.3247
C 25 8.7816 6.9081 3.2338 6.4672 1.9619 1.2822
C 26 7.4537 5.1211 2.2255 5.5986 2.5667 1.9612
C 27 4.2704 3.2882 1.2875 2.2233 5.8853 5.1902
C 28 5.1661 4.5724 1.2827 2.5667 5.5986 4.8616
N 29 2.5030 3.2584 3.2329 0.7458 7.8449 7.1483
N 30 10.0804 7.4448 4.8625 8.2571 0.7458 1.2915
C 31 3.9843 4.1010 2.2213 1.2875 6.7915 6.0641
C 32 2.9401 0.7417 4.6293 4.0088 8.3059 7.7746
C 33 0.7458 4.0586 6.2894 3.5045 10.7612 10.1090
C 34 6.8010 4.6866 1.4859 4.8654 3.2261 2.5625
C 35 3.7231 3.3883 1.9604 1.4838 6.5869 5.8812
C 36 4.7181 4.6374 1.9579 1.9596 6.3337 5.5953
H 37 1.2822 3.4605 6.3907 4.0899 10.6598 10.0495
H 38 3.9167 1.2915 5.3316 5.1178 8.5194 8.0627
O 7 C 8 C 9 N 10 O 11 O 12
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O 7 0.0000
C 8 2.9701 0.0000
C 9 2.2305 0.7396 0.0000
N 10 3.3970 6.3375 5.6029 0.0000
O 11 5.5033 7.9984 7.3467 3.0414 0.0000
O 12 6.1593 8.8123 8.1334 3.2384 1.0518 0.0000
O 13 4.2763 5.6328 5.1746 4.3757 3.4664 4.5156
O 14 4.3263 6.1807 5.6339 3.6260 2.4187 3.4659
C 15 1.2875 4.1351 3.4075 2.2192 4.2435 4.8731
C 16 1.9685 1.2859 0.7417 5.3530 7.3723 8.0884
N 17 4.6335 7.5308 6.8045 1.2875 2.2897 2.1378
N 18 4.6314 1.9612 2.5625 8.0207 9.9090 10.6849
C 19 0.7447 2.2255 1.4859 4.1306 6.0905 6.8011
O 20 1.2843 3.2343 2.5750 3.3945 4.7722 5.5796
C 21 1.2833 1.9673 1.2885 4.6294 6.7694 7.4417
C 22 3.2297 1.2859 1.4750 6.5880 8.6434 9.3633
O 23 6.3948 8.7286 8.1116 4.0901 1.0489 1.4875
O 24 5.3284 6.5917 6.1730 5.1096 3.5444 4.5764
C 25 2.5708 1.4875 1.2822 5.8878 8.0452 8.7286
C 26 1.9646 1.2875 0.7504 5.1893 6.7138 7.5397
C 27 1.9653 4.6355 3.9323 1.9583 3.5382 4.2268
C 28 1.4838 4.4539 3.7143 1.9596 4.4744 4.9659
N 29 3.8542 6.5931 5.8919 1.2843 1.8448 2.3127
N 30 4.4509 1.4807 2.2203 7.8114 9.3448 10.1989
C 31 2.6706 5.5986 4.8654 0.7426 3.3321 3.7209
C 32 5.3635 7.0610 6.5581 4.4800 2.5287 3.5444
C 33 6.9715 9.4836 8.8341 4.2435 1.4875 1.0547
C 34 1.2864 1.9612 1.2875 4.4497 6.0594 6.8545
C 35 2.5667 5.3485 4.6355 1.2792 3.0150 3.5962
C 36 2.2229 5.1930 4.4534 1.2833 4.0674 4.4367
H 37 7.1114 9.3831 8.7816 4.8095 1.7720 1.9646
H 38 6.0386 7.3285 6.9157 5.5575 3.5976 4.5751
O 13 O 14 C 15 C 16 N 17 N 18
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O 13 0.0000
O 14 1.0518 0.0000
C 15 3.5760 3.3612 0.0000
C 16 5.5224 5.8619 3.2421 0.0000
N 17 4.6819 3.7418 3.3970 6.6002 0.0000
N 18 7.5825 8.1413 5.8893 2.6677 9.2649 0.0000
C 19 4.4744 4.6866 1.9685 1.2875 5.3530 3.9208
O 20 3.0229 3.2034 1.2864 2.6797 4.4497 5.1375
C 21 5.2025 5.4232 2.5708 0.7483 5.8878 3.3997
C 22 6.6438 7.0644 4.5111 1.2750 7.8482 1.4859
O 23 3.6984 2.7399 5.1676 8.2022 3.2881 10.6683
O 24 1.0547 1.4875 4.5796 6.5524 5.1924 8.5233
C 25 6.2598 6.5917 3.8583 0.7375 7.1565 2.2233
C 26 4.4284 4.9155 2.9701 1.2921 6.3375 3.2343
C 27 2.9980 2.6641 0.7432 3.8625 2.9660 6.4672
C 28 4.2574 3.9423 0.7375 3.4062 3.2334 6.0720
N 29 3.4153 2.5216 2.5667 5.7988 1.2864 8.4227
N 30 6.7067 7.3801 5.6019 2.6726 8.9923 1.2935
C 31 3.9932 3.3843 1.4766 4.6345 1.9678 7.3008
C 32 1.4875 1.0489 4.4089 6.8359 4.3604 9.0194
C 33 4.6971 3.6984 5.7002 8.8554 3.1890 11.3964
C 34 4.0373 4.3982 2.2305 1.4859 5.6029 3.8500
C 35 3.2569 2.6851 1.2792 4.5153 2.2264 7.1496
C 36 4.4364 3.9493 1.2771 4.1346 2.5708 6.7966
H 37 4.1718 3.2911 5.8942 8.8963 3.9461 11.3313
H 38 1.7836 1.9699 5.2339 7.2945 5.4851 9.2550
C 19 O 20 C 21 C 22 O 23 O 24
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C 19 0.0000
O 20 1.4859 0.0000
C 21 0.7375 2.2233 0.0000
C 22 2.5625 3.9208 1.9604 0.0000
O 23 6.9360 5.5478 7.6378 9.4617 0.0000
O 24 5.5260 4.0776 6.2519 7.6471 3.4659 0.0000
C 25 1.9604 3.3997 1.2875 0.7375 8.8963 7.2887
C 26 1.2859 1.9612 1.4875 2.2255 7.4417 5.4232
C 27 2.5750 1.4838 3.2343 5.1375 4.4393 3.9569
C 28 2.2284 1.9595 2.6745 4.6304 5.4599 5.2355
N 29 4.5146 3.3970 5.1375 7.0718 2.8775 4.0011
N 30 3.7062 4.6294 3.4023 1.9699 10.0165 7.5827
C 31 3.3983 2.6699 3.9200 5.8804 4.3584 4.8293
C 32 5.6941 4.2083 6.4316 8.0103 2.4187 1.0518
C 33 7.5716 6.2594 8.2437 10.1276 1.0518 4.5156
C 34 0.7417 1.2875 1.2822 2.6677 6.8287 5.0704
C 35 3.2338 2.2233 3.8500 5.7869 3.9861 4.1091
C 36 2.9675 2.5635 3.3970 5.3450 5.0917 5.3438
H 37 7.6378 6.2301 8.3457 10.1498 0.7375 3.7728
H 38 6.2578 4.8002 6.9862 8.3899 3.2992 0.7432
C 25 C 26 C 27 C 28 N 29 N 30
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C 25 0.0000
C 26 1.9673 0.0000
C 27 4.5156 3.3997 0.0000
C 28 3.9282 3.3999 1.2843 0.0000
N 29 6.4250 5.3462 1.9596 2.6729 0.0000
N 30 2.5737 2.6729 6.0706 5.9346 8.0191 0.0000
C 31 5.1902 4.4467 1.2822 1.2792 1.4879 7.0710
C 32 7.5706 5.8231 3.7053 4.9775 3.2678 8.1801
C 33 9.5230 8.1981 5.0094 5.8741 3.2019 10.8210
C 34 2.2233 0.7396 2.6785 2.6758 4.6335 3.3946
C 35 5.1375 4.1274 0.7396 1.4766 1.2875 6.7942
C 36 4.6335 4.1276 1.4792 0.7391 2.2233 6.6737
H 37 9.5969 8.0988 5.1622 6.1964 3.6109 10.6424
H 38 8.0311 6.1657 4.5796 5.8638 4.3737 8.2968
C 31 C 32 C 33 C 34 C 35 C 36
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C 31 0.0000
C 32 4.3348 0.0000
C 33 4.6671 3.4664 0.0000
C 34 3.7071 5.3574 7.5467 0.0000
C 35 0.7375 3.6678 4.4462 3.3997 0.0000
C 36 0.7354 4.9420 5.3962 3.3977 1.2750 0.0000
H 37 5.0940 2.7711 1.1178 7.5039 4.7218 5.8279
H 38 5.3530 1.1253 4.3430 5.8118 4.6544 5.9146
H 37 H 38
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H 37 0.0000
H 38 3.4655 0.0000
ATOMIC CHARGES
S 1 0.0925733480
S 2 0.0925733480
C 3 0.3457018089
C 4 0.5392576675
C 5 0.4766083988
C 6 0.0974774834
O 7 -0.4210366716
C 8 0.0079949181
C 9 0.0004504221
N 10 -0.0605009165
O 11 -0.1466257233
O 12 -0.1466257233
O 13 -0.1466257233
O 14 -0.1466257233
C 15 0.0762295522
C 16 0.0030410306
N 17 0.1358185330
N 18 0.2047061673
C 19 0.1487676366
O 20 -0.2444813516
C 21 0.0376074959
C 22 0.0079936707
O 23 -0.2533098427
O 24 -0.2533098427
C 25 0.0003550772
C 26 0.0031363727
C 27 0.0094643802
C 28 0.0094643802
N 29 0.1358185330
N 30 0.2047061673
C 31 0.1591792521
C 32 0.2094981618
C 33 0.2094981618
C 34 0.0376087441
C 35 0.0373156237
C 36 0.0373156237
H 37 0.2444897795
H 38 0.2444897795
BOND ANGLES
16 9 26 Car Car Car 119.982
9 26 34 Car Car Car 119.553
6 22 25 Car Car Car 120.184
22 25 16 Car Car Car 119.631
31 35 27 Car Car Car 120.466
35 27 15 Car Car Car 119.233
27 35 31 Car Car Car 120.466
35 31 36 Car Car Car 119.908
26 9 16 Car Car Car 119.982
9 16 21 Car Car Car 119.703
25 22 6 Car Car Car 120.184
22 6 8 Car Car Car 120.466
TORSION ANGLES
17 4 10 31 179.974
29 4 10 31 0.026
18 5 6 8 179.974
18 5 6 22 0.026
30 5 6 8 0.026
30 5 6 22 179.974
5 6 8 9 179.974
22 6 8 9 0.026
19 7 3 15 179.974
19 7 3 20 0.026
6 8 9 26 179.974
6 8 9 16 0.026
8 9 26 34 179.974
16 9 26 34 0.026
4 10 31 36 179.974
4 10 31 35 0.026
27 15 3 7 179.974
27 15 3 20 0.026
28 15 3 7 0.026
28 15 3 20 179.974
25 16 21 19 179.974
9 16 21 19 0.026
21 19 7 3 179.974
34 19 7 3 0.026
16 21 19 7 179.974
16 21 19 34 0.026
6 22 25 16 0.026
37 23 1 11 179.974
37 23 1 12 180.000
37 23 1 33 0.026
38 24 2 13 179.974
38 24 2 14 180.000
38 24 2 32 0.026
22 25 16 21 179.974
22 25 16 9 0.026
9 26 34 19 0.026
35 27 15 3 179.974
35 27 15 28 0.026
36 28 15 3 179.974
36 28 15 27 0.026
10 31 36 28 179.974
35 31 36 28 0.026
26 34 19 7 179.974
26 34 19 21 0.026
31 35 27 15 0.026
31 36 28 15 0.026
27 35 31 10 179.974
27 35 31 36 0.026
8 9 16 21 179.974
8 9 16 25 0.026
26 9 16 21 0.026
26 9 16 25 179.974
25 22 6 5 179.974
25 22 6 8 0.026
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