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SI_40Drugs_baseline_NMR.txt
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27
Acyclovir
N 49.0508
C 119.0983
N 186.7798
C 124.2464
C 108.2684
C 133.2187
N 133.3793
C 111.7546
H 25.8043
N 251.5534
H 29.4415
H 28.7942
C 162.2046
O 326.5221
H 28.1533
H 28.6465
C 169.8960
C 175.8901
H 29.7470
H 31.0278
O 325.5927
H 31.0809
H 30.3395
H 35.8110
O -26.2435
N 187.4621
H 25.9065
028
Amantidine
C 199.9192
C 199.7161
C 199.8721
H 31.8581
H 31.8995
C 199.9182
C 199.7511
C 199.8714
H 31.8997
H 31.8579
H 31.8264
H 31.7279
C 197.5972
H 31.5454
C 196.7641
H 31.6092
C 181.8813
H 32.1260
H 32.1263
H 31.9731
H 31.3633
C 197.5931
H 31.5452
H 31.9728
H 31.3634
N 270.2215
H 33.4818
H 33.4827
033
Aminoglutethimide
C 134.3048
C 116.0466
C 135.0571
C 120.5361
C 123.9980
C 125.7541
H 26.7360
H 25.2532
N 256.1650
H 26.9062
H 26.1367
C 189.8457
C 118.0208
C 201.7264
C 199.7705
N 179.4786
C 122.1021
C 203.6023
H 30.7519
H 30.5093
H 30.3011
H 29.9898
H 25.4829
O -111.1583
O -96.3852
C 214.6959
H 31.0635
H 31.3231
H 32.7857
H 32.1605
H 32.2098
H 30.0656
H 30.1061
034
Aminophenazone
C 100.9881
C 122.6188
N 201.5510
N 161.4230
C 193.5570
C 121.3664
C 214.1198
N 278.8199
H 29.7591
H 30.9839
H 31.1401
H 30.1212
H 30.1914
H 30.7924
O -16.5694
C 191.9121
C 191.8854
H 31.1846
H 30.9613
H 30.9734
H 31.2670
H 31.0131
H 31.1345
C 115.8838
C 127.5798
C 130.8600
C 122.6647
H 26.0204
C 125.8775
C 122.1272
H 25.2128
H 25.6960
H 25.7813
H 25.9859
021
Aspirin
C 132.2487
C 118.5914
C 109.3154
C 123.6818
C 120.4998
C 126.6408
H 24.8379
H 25.6439
H 25.7780
H 25.5364
C 121.6449
O -74.6485
O 197.7645
H 24.3211
O 206.2923
C 121.0359
O -51.4134
C 211.7382
H 30.4006
H 30.2961
H 30.1871
014
Benzaldehyde
C 120.6338
C 121.8688
C 121.4232
C 120.2423
C 123.3915
C 123.8629
H 25.4846
H 25.5129
H 25.4605
H 25.3744
H 24.9361
C 101.8041
O -298.7202
H 22.3606
023
Benzocaine
C 131.6923
C 121.2874
C 122.0822
C 134.9738
C 114.9030
C 135.1888
H 25.2111
H 26.8336
H 26.8091
N 256.1695
C 118.3645
O -56.4862
O 219.9419
H 25.0704
C 177.2851
C 213.6595
H 29.7918
H 29.7698
H 31.2866
H 31.7049
H 31.2951
H 29.8034
H 29.8026
027
Brevicomin
C 213.7205
C 203.6080
H 31.9705
H 32.3980
H 32.2712
C 162.5866
H 31.5262
H 31.3158
O 298.6590
C 167.0641
H 30.9155
C 143.5460
C 202.2337
C 200.7023
C 207.7338
H 31.6282
H 31.6230
H 31.9896
H 31.3068
H 31.5595
H 31.7292
O 301.5899
H 30.3736
C 211.9582
H 31.6221
H 31.7429
H 31.3318
25
Carvone
C 123.2112
C 119.9827
C 101.7315
C 199.0219
C 190.8149
H 30.4980
H 30.2561
C 201.6796
H 29.6530
C 117.3383
H 30.5767
H 30.9756
C 210.0787
H 27.0658
H 31.1974
H 30.6253
H 31.2095
O -280.1687
C 131.3249
C 210.0271
H 28.1149
H 28.2523
H 32.1035
H 31.5071
H 32.2715
018
Cinnamaldehyde
C 121.2995
C 122.0286
C 121.8171
C 120.3313
C 120.6081
C 124.0255
H 25.6003
H 25.5460
H 25.5715
H 25.5896
H 25.1174
C 113.5095
C 127.7450
H 25.7773
H 25.7341
C 101.1902
O -323.4143
H 22.4755
031
Dexmedetomidine
N 50.9509
C 119.7306
C 113.4551
N 187.6446
C 125.5984
H 26.0399
H 27.2883
C 194.1306
C 116.0954
C 208.0181
H 28.4531
C 124.8715
C 119.5851
C 123.7694
H 25.7557
C 119.7559
C 211.6821
C 122.4111
H 25.9385
H 26.1275
C 207.4750
H 30.6809
H 31.0362
H 31.1136
H 30.8298
H 30.9235
H 30.8202
H 31.2046
H 31.3688
H 31.4816
H 25.6291
012
Desflurane
C 140.4879
C 153.8290
F 390.9072
F 391.4559
F 390.5240
O 314.5123
H 29.7058
F 413.4513
C 135.4768
F 385.4199
F 388.3183
H 29.0567
035
Diethylcarbamazine
N 247.7769
C 192.1212
C 190.8522
C 188.3024
H 30.8392
H 30.5992
C 187.4172
H 30.6192
H 30.5958
N 280.4591
H 31.1433
H 30.2177
H 30.9646
H 31.1782
C 193.8459
C 120.9554
N 238.4006
C 187.5225
C 213.7704
H 30.6447
H 29.8778
H 31.7792
H 31.6612
H 31.9043
C 188.3187
C 216.9036
H 30.6078
H 29.8375
H 32.1190
H 32.1145
H 31.7302
O -34.2229
H 31.2669
H 31.3114
H 31.3537
022
Dopamine
C 133.8176
C 130.6434
C 123.2021
C 115.8385
C 115.3910
C 132.1988
O 270.8648
H 26.3668
H 26.7657
H 27.2724
O 279.2183
C 197.9288
C 186.9773
H 30.6808
H 30.6763
H 30.3329
N 280.7797
H 30.3567
H 33.3620
H 33.3644
H 29.9025
H 28.1921
026
Epinephrine
C 122.7875
C 133.0737
C 115.1233
C 129.7385
C 132.7525
C 115.5938
H 27.2838
O 260.3811
O 259.8058
H 26.3996
H 27.1643
C 166.7273
C 181.0988
O 319.1790
H 29.5351
N 271.5024
H 31.0201
H 30.9376
C 193.9472
H 31.5864
H 30.9236
H 31.2295
H 32.4958
H 34.1774
H 29.1271
H 29.1758
031
Felbamate
C 122.1552
C 121.7865
C 123.2424
C 122.3619
C 123.6851
C 118.2562
H 25.7097
H 25.7845
H 25.7959
H 25.7608
H 26.0969
C 188.0214
C 172.9864
C 172.5317
H 29.1344
O 253.2318
H 30.1816
H 28.8099
O 258.0782
H 29.8526
H 29.7390
C 127.6207
N 255.2435
C 128.7016
N 255.3016
H 29.4349
H 29.8729
H 29.4380
H 30.0549
O 60.0498
O 64.8610
037
Fencamfamine
C 122.5824
C 121.2981
C 124.2750
C 123.3527
C 123.8636
C 115.0235
H 25.7527
H 25.8801
H 26.1078
H 25.9204
C 182.4607
H 25.2658
C 165.6805
C 188.5076
H 30.0524
C 190.8984
N 264.6472
H 30.7078
C 193.1280
H 31.7657
H 31.5554
C 200.2787
H 30.9825
C 198.1227
H 31.9230
H 31.5096
H 31.6235
H 32.1089
H 31.5527
C 187.3849
H 33.2448
H 30.6969
H 31.2249
C 212.3823
H 31.4845
H 31.8690
H 32.1555
012
Fluorouracil
C 120.4273
C 124.8563
C 129.2077
N 187.0573
N 217.0148
C 132.8440
F 351.0860
H 26.5383
O -60.0131
H 25.6996
H 27.0978
O 15.6422
024
Frontalin
C 205.8679
C 203.6511
C 205.1764
H 31.4795
H 31.5946
C 163.7199
H 31.6515
H 31.9294
C 142.4952
H 31.8102
H 31.6853
O 296.7287
C 210.9024
H 32.0788
H 31.6082
H 31.6938
C 171.4247
C 212.4315
H 31.3193
H 31.6944
H 31.8128
O 312.7718
H 30.6999
H 30.7195
016
GABA
N 279.6628
C 186.3638
C 202.1518
H 30.8688
H 30.8693
C 201.5755
H 31.4117
H 31.4040
C 121.6226
H 31.1823
H 31.1842
O 192.0473
H 33.3582
H 33.3592
H 27.2708
O -56.2031
029
Gabapentin
C 194.0251
C 198.9455
C 200.4382
C 180.2853
C 199.9499
C 205.7414
H 32.1329
H 31.8349
C 204.2422
H 31.6288
H 31.4848
C 205.6384
H 32.0194
H 31.5979
H 31.6969
H 31.8436
H 31.9227
H 32.0273
H 31.3199
N 283.7550
H 30.7116
H 32.8499
H 32.8958
H 30.5002
C 120.8691
H 31.1938
O -64.9135
O 190.0454
H 24.2066
019
Glutamate
C 121.3039
O -53.5837
C 200.2956
O 189.6450
C 201.1143
H 30.7501
H 30.2465
C 180.7248
H 31.4669
H 31.1389
C 118.7569
H 30.3416
N 278.9740
H 27.0241
O -48.0826
O 203.3570
H 26.9513
H 32.8473
H 32.4127
034
Guanadrel
C 169.9925
C 163.1022
O 314.4534
H 30.0503
H 30.5253
O 313.7417
C 138.5570
C 204.1682
C 203.2342
C 204.2868
H 31.1645
H 31.4995
C 204.4881
H 31.6372
H 31.4924
C 204.7651
H 31.5233
H 31.8015
H 31.8502
H 31.5386
H 32.0013
H 31.6638
C 185.4197
H 30.0036
N 122.4094
H 30.2698
H 30.0214
C 117.6180
N 253.9056
N 246.7776
H 28.6186
H 30.2648
H 30.1619
H 30.7135
026
Levetiracetam
N 217.6805
C 184.6914
C 203.7656
H 30.1399
H 30.5333
C 202.8994
H 30.9664
H 31.1202
C 119.2818
H 30.6533
H 30.6994
C 180.0682
C 124.5436
C 203.5479
H 28.8795
N 231.9184
H 30.7737
H 31.2812
C 212.5969
H 32.1334
H 31.8654
H 32.1704
O -49.3250
O -36.0475
H 28.3974
H 29.1308
024
L_tyrosine
C 124.7589
C 121.6314
C 120.7734
C 133.5297
C 107.6153
C 132.7389
H 26.3843
H 27.1117
H 26.0062
O 252.9177
H 25.9218
H 28.9229
C 195.0086
C 178.9435
H 30.6921
H 29.3471
C 120.7995
H 29.9460
N 280.9550
O -46.6382
O 208.6203
H 24.5254
H 33.0017
H 33.2903
034
Memantin
C 196.9704
C 197.2377
C 199.3802
H 31.9312
H 31.9589
C 194.0597
C 196.8095
C 197.3402
H 31.9001
H 31.7891
H 32.0519
H 32.0183
C 194.7789
C 197.5881
H 31.4764
C 193.8970
C 181.3247
H 31.3428
H 31.9534
H 32.2005
H 32.2066
H 32.0596
H 31.4286
C 206.0961
H 32.1405
H 32.0734
H 32.1529
C 206.1211
H 32.1604
H 32.2081
H 32.1957
N 270.1251
H 33.4604
H 33.4715
021
Menadione
C 124.2121
C 119.9085
C 127.3894
C 127.9689
C 124.3272
C 119.6025
H 25.2865
H 25.2755
H 24.8523
H 24.8739
C 102.7151
C 103.2982
C 127.2419
C 121.4259
H 25.9716
C 209.2150
H 30.6632
H 30.4593
H 30.4563
O -323.1978
O -343.9027
031
Menthol
C 198.7160
C 200.6682
C 198.3990
C 209.1826
H 31.7946
C 169.3315
H 32.3907
H 31.2341
C 191.1253
O 314.0765
H 30.5258
C 201.3457
H 32.6452
C 196.1425
H 31.4681
H 32.1316
H 31.7294
H 32.2272
H 32.3176
H 32.0520
H 32.0247
H 35.3298
H 31.6356
C 209.0404
C 209.5057
H 31.8924
H 32.3415
H 32.1356
H 30.8234
H 32.1828
H 32.5376
025
Metaraminol
C 134.8159
C 106.9453
C 134.8292
C 121.6841
C 129.2316
C 116.6080
H 26.4589
H 25.8981
O 252.8405
H 26.1778
H 26.5380
C 167.7341
C 180.6984
O 337.9135
H 29.1765
C 212.7093
H 32.6218
H 31.8485
H 32.5360
N 276.9686
H 30.5136
H 28.8906
H 33.6636
H 33.5476
H 32.9288
030
Mexiletine
C 120.4030
C 121.6307
C 125.6168
C 121.7153
C 120.7132
C 105.7258
C 211.1766
H 26.0648
H 26.0683
C 211.6130
O 316.3851
C 170.5818
C 182.1626
H 30.8036
H 30.0885
C 210.1741
H 32.1637
H 31.9347
H 31.0504
N 277.0908
H 29.8444
H 33.0335
H 33.6687
H 30.8406
H 31.0454
H 30.2991
H 30.7803
H 30.1834
H 30.8722
H 26.0304
014
Niacin
C 125.1300
C 120.1451
C 107.2655
C 129.9396
C 108.7139
N 5.2647
H 23.0723
H 25.3816
H 23.5590
H 24.4551
C 119.4417
O 195.7364
H 26.3448
O -68.2735
020
Paracetamol
C 121.8667
C 128.8189
C 132.9294
C 133.5427
C 110.4540
C 132.3404
N 197.5066
H 26.4954
O 257.0233
H 25.9977
H 26.2928
H 27.0608
H 29.1747
H 26.2890
C 123.2152
C 208.3305
H 30.6469
H 30.1938
H 30.6466
O -120.9445
028
Pregabalin
N 287.2715
C 183.6623
C 194.3853
H 30.8574
H 30.9955
C 193.5718
H 31.8456
C 197.8753
C 197.1279
H 32.0851
H 31.6272
C 209.9062
H 32.3510
H 31.9850
H 32.2183
C 208.4420
H 31.6484
H 32.0140
H 32.0193
H 32.1959
H 33.6859
H 32.8730
H 30.7982
H 31.0767
C 120.8299
O -56.9138
O 194.6998
H 27.1351
037
Procaine
N 274.1714
C 181.5392
C 180.7748
C 212.0520
H 31.3293
H 30.8573
H 32.0851
H 32.0450
H 31.5773
C 210.9233
H 31.0119
H 31.1516
H 31.6405
H 32.0493
H 31.6746
C 178.8501
C 176.6227
H 30.1573
H 31.2966
O 221.5945
H 29.5945
H 29.2073
C 118.3508
C 131.5672
C 121.3203
C 122.0392
C 134.9802
C 114.8903
C 135.1865
H 25.0755
N 256.1403
H 25.2431
H 26.8467
O -50.8481
H 29.8091
H 29.8077
H 26.8203
031
Propofol
C 126.2312
C 123.2877
C 128.9799
C 124.3454
C 128.6561
C 111.0899
C 200.1225
H 26.3379
H 26.3893
C 200.9415
O 268.8389
C 208.7151
H 31.2128
C 208.7152
C 208.6394
C 208.6526
H 29.3202
H 26.1571
H 31.7391
H 31.9159
H 31.7167
H 31.7436
H 31.7173
H 31.9152
H 31.6911
H 31.7913
H 32.0975
H 32.0981
H 31.7913
H 31.6906
H 28.7007
026
Rasagiline
C 124.6358
C 123.7759
C 122.7370
C 124.9766
C 112.5641
C 115.7279
H 25.9826
H 26.0373
H 25.8784
H 25.8337
C 170.4127
C 195.6425
C 192.7767
H 29.9525
H 30.3230
H 30.9684
H 30.6802
H 29.9835
N 269.4816
C 190.5506
H 32.7016
C 172.9701
H 30.1204
H 30.3328
C 167.4895
H 31.7556
034
Rimantadine
C 199.6957