-
Notifications
You must be signed in to change notification settings - Fork 0
/
drugb.tsv
We can't make this file beautiful and searchable because it's too large.
7154 lines (7154 loc) · 866 KB
/
drugb.tsv
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
425
426
427
428
429
430
431
432
433
434
435
436
437
438
439
440
441
442
443
444
445
446
447
448
449
450
451
452
453
454
455
456
457
458
459
460
461
462
463
464
465
466
467
468
469
470
471
472
473
474
475
476
477
478
479
480
481
482
483
484
485
486
487
488
489
490
491
492
493
494
495
496
497
498
499
500
501
502
503
504
505
506
507
508
509
510
511
512
513
514
515
516
517
518
519
520
521
522
523
524
525
526
527
528
529
530
531
532
533
534
535
536
537
538
539
540
541
542
543
544
545
546
547
548
549
550
551
552
553
554
555
556
557
558
559
560
561
562
563
564
565
566
567
568
569
570
571
572
573
574
575
576
577
578
579
580
581
582
583
584
585
586
587
588
589
590
591
592
593
594
595
596
597
598
599
600
601
602
603
604
605
606
607
608
609
610
611
612
613
614
615
616
617
618
619
620
621
622
623
624
625
626
627
628
629
630
631
632
633
634
635
636
637
638
639
640
641
642
643
644
645
646
647
648
649
650
651
652
653
654
655
656
657
658
659
660
661
662
663
664
665
666
667
668
669
670
671
672
673
674
675
676
677
678
679
680
681
682
683
684
685
686
687
688
689
690
691
692
693
694
695
696
697
698
699
700
701
702
703
704
705
706
707
708
709
710
711
712
713
714
715
716
717
718
719
720
721
722
723
724
725
726
727
728
729
730
731
732
733
734
735
736
737
738
739
740
741
742
743
744
745
746
747
748
749
750
751
752
753
754
755
756
757
758
759
760
761
762
763
764
765
766
767
768
769
770
771
772
773
774
775
776
777
778
779
780
781
782
783
784
785
786
787
788
789
790
791
792
793
794
795
796
797
798
799
800
801
802
803
804
805
806
807
808
809
810
811
812
813
814
815
816
817
818
819
820
821
822
823
824
825
826
827
828
829
830
831
832
833
834
835
836
837
838
839
840
841
842
843
844
845
846
847
848
849
850
851
852
853
854
855
856
857
858
859
860
861
862
863
864
865
866
867
868
869
870
871
872
873
874
875
876
877
878
879
880
881
882
883
884
885
886
887
888
889
890
891
892
893
894
895
896
897
898
899
900
901
902
903
904
905
906
907
908
909
910
911
912
913
914
915
916
917
918
919
920
921
922
923
924
925
926
927
928
929
930
931
932
933
934
935
936
937
938
939
940
941
942
943
944
945
946
947
948
949
950
951
952
953
954
955
956
957
958
959
960
961
962
963
964
965
966
967
968
969
970
971
972
973
974
975
976
977
978
979
980
981
982
983
984
985
986
987
988
989
990
991
992
993
994
995
996
997
998
999
1000
MS3_id target_id cmpd_id cmpd_name status smiles ro5_pass mddr.like
MS3_00003 Q13838 DB02325 Isopropyl Alcohol approved CC(C)O 1 0
MS3_00007 P26196 DB01694 D-tartaric acid experimental O[C@@H]([C@@H](O)C(O)=O)C(O)=O 1 0
MS3_00009 Q13936 DB01373 Calcium approved [Ca] 1 0
MS3_00009 Q13936 DB00401 Nisoldipine approved COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C 1 0
MS3_00009 Q13936 DB00270 Isradipine approved COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C 1 1
MS3_00009 Q13936 DB06751 Drotaverine approved CCOC1=C(OCC)C=C(\C=C2/NCCC3=CC(OCC)=C(OCC)C=C23)C=C1 1 1
MS3_00009 Q13936 DB01388 Mibefradil investigational COCC(=O)O[C@]1(CCN(C)CCCC2=NC3=CC=CC=C3N2)CCC2=C(C=CC(F)=C2)[C@@H]1C(C)C 0 1
MS3_00009 Q13936 DB00568 Cinnarizine approved C(C=CC1=CC=CC=C1)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1 0 1
MS3_00009 Q13936 DB00622 Nicardipine approved COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1 1 1
MS3_00009 Q13936 DB00653 Magnesium Sulfate approved [Mg++].[O-]S([O-])(=O)=O 1 0
MS3_00009 Q13936 DB00661 Verapamil approved COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1 0 0
MS3_00009 Q13936 DB00898 Ethanol approved CCO 1 0
MS3_00009 Q13936 DB00308 Ibutilide approved CCCCCCCN(CC)CCCC(O)C1=CC=C(NS(C)(=O)=O)C=C1 1 0
MS3_00009 Q13936 DB00421 Spironolactone approved [H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O 1 0
MS3_00009 Q13936 DB04855 Dronedarone approved CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2 0 1
MS3_00009 Q13936 DB01023 Felodipine approved CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC 1 0
MS3_00009 Q13936 DB00381 Amlodipine approved CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC 1 0
MS3_00009 Q13936 DB09089 Trimebutine approved CCC(COC(=O)C1=CC(OC)=C(OC)C(OC)=C1)(N(C)C)C1=CC=CC=C1 1 0
MS3_00009 Q13936 DB01054 Nitrendipine approved CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC 1 0
MS3_00009 Q13936 DB04920 Clevidipine approved CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(Cl)=C1Cl)C(=O)OC 1 0
MS3_00009 Q13936 DB09238 Manidipine approved COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1 0 1
MS3_00009 Q13936 DB00393 Nimodipine approved COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C 1 0
MS3_00009 Q13936 DB01115 Nifedipine approved COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC 1 0
MS3_00009 Q13936 DB06712 Nilvadipine approved COC(=O)C1=C(NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C)C#N 1 0
MS3_00015 Q16740 DB04464 N-Formylmethionine experimental [H][C@@](CCSC)(NC=O)C(O)=O 1 0
MS3_00024 Q13698 DB00381 Amlodipine approved CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC 1 0
MS3_00024 Q13698 DB00568 Cinnarizine approved C(C=CC1=CC=CC=C1)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1 0 1
MS3_00024 Q13698 DB09090 Pinaverium approved COC1=C(OC)C=C(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)C(Br)=C1 0 1
MS3_00024 Q13698 DB09238 Manidipine approved COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1 0 1
MS3_00024 Q13698 DB00393 Nimodipine approved COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C 1 0
MS3_00024 Q13698 DB00653 Magnesium Sulfate approved [Mg++].[O-]S([O-])(=O)=O 1 0
MS3_00024 Q13698 DB00661 Verapamil approved COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1 0 0
MS3_00024 Q13698 DB00898 Ethanol approved CCO 1 0
MS3_00024 Q13698 DB01023 Felodipine approved CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC 1 0
MS3_00024 Q13698 DB01054 Nitrendipine approved CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC 1 0
MS3_00024 Q13698 DB01115 Nifedipine approved COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC 1 0
MS3_00024 Q13698 DB01388 Mibefradil investigational COCC(=O)O[C@]1(CCN(C)CCCC2=NC3=CC=CC=C3N2)CCC2=C(C=CC(F)=C2)[C@@H]1C(C)C 0 1
MS3_00024 Q13698 DB04855 Dronedarone approved CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2 0 1
MS3_00024 Q13698 DB04920 Clevidipine approved CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(Cl)=C1Cl)C(=O)OC 1 0
MS3_00024 Q13698 DB00421 Spironolactone approved [H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O 1 0
MS3_00024 Q13698 DB00270 Isradipine approved COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C 1 1
MS3_00024 Q13698 DB00401 Nisoldipine approved COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C 1 0
MS3_00024 Q13698 DB06712 Nilvadipine approved COC(=O)C1=C(NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C)C#N 1 0
MS3_00024 Q13698 DB09089 Trimebutine approved CCC(COC(=O)C1=CC(OC)=C(OC)C(OC)=C1)(N(C)C)C1=CC=CC=C1 1 0
MS3_00036 Q13698 DB00381 Amlodipine approved CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC 1 0
MS3_00036 Q13698 DB00568 Cinnarizine approved C(C=CC1=CC=CC=C1)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1 0 1
MS3_00036 Q13698 DB09090 Pinaverium approved COC1=C(OC)C=C(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)C(Br)=C1 0 1
MS3_00036 Q13698 DB09238 Manidipine approved COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1 0 1
MS3_00036 Q13698 DB00393 Nimodipine approved COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C 1 0
MS3_00036 Q13698 DB00653 Magnesium Sulfate approved [Mg++].[O-]S([O-])(=O)=O 1 0
MS3_00036 Q13698 DB00661 Verapamil approved COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1 0 0
MS3_00036 Q13698 DB00898 Ethanol approved CCO 1 0
MS3_00036 Q13698 DB01023 Felodipine approved CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC 1 0
MS3_00036 Q13698 DB01054 Nitrendipine approved CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC 1 0
MS3_00036 Q13698 DB01115 Nifedipine approved COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC 1 0
MS3_00036 Q13698 DB01388 Mibefradil investigational COCC(=O)O[C@]1(CCN(C)CCCC2=NC3=CC=CC=C3N2)CCC2=C(C=CC(F)=C2)[C@@H]1C(C)C 0 1
MS3_00036 Q13698 DB04855 Dronedarone approved CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2 0 1
MS3_00036 Q13698 DB04920 Clevidipine approved CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(Cl)=C1Cl)C(=O)OC 1 0
MS3_00036 Q13698 DB00421 Spironolactone approved [H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O 1 0
MS3_00036 Q13698 DB00270 Isradipine approved COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C 1 1
MS3_00036 Q13698 DB00401 Nisoldipine approved COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C 1 0
MS3_00036 Q13698 DB06712 Nilvadipine approved COC(=O)C1=C(NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C)C#N 1 0
MS3_00036 Q13698 DB09089 Trimebutine approved CCC(COC(=O)C1=CC(OC)=C(OC)C(OC)=C1)(N(C)C)C1=CC=CC=C1 1 0
MS3_00046 P63096 DB04315 Guanosine-5'-Diphosphate experimental NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N1 0 1
MS3_00046 P63096 DB04444 Tetrafluoroaluminate Ion experimental F[Al](F)(F)[F-] 1 0
MS3_00047 P31946 DB09130 Copper approved [Cu] 1 0
MS3_00047 P31946 DB12695 Phenethyl Isothiocyanate investigational S=C=NCCC1=CC=CC=C1 1 0
MS3_00050 Q13936 DB01373 Calcium approved [Ca] 1 0
MS3_00050 Q13936 DB00401 Nisoldipine approved COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C 1 0
MS3_00050 Q13936 DB00270 Isradipine approved COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C 1 1
MS3_00050 Q13936 DB06751 Drotaverine approved CCOC1=C(OCC)C=C(\C=C2/NCCC3=CC(OCC)=C(OCC)C=C23)C=C1 1 1
MS3_00050 Q13936 DB01388 Mibefradil investigational COCC(=O)O[C@]1(CCN(C)CCCC2=NC3=CC=CC=C3N2)CCC2=C(C=CC(F)=C2)[C@@H]1C(C)C 0 1
MS3_00050 Q13936 DB00568 Cinnarizine approved C(C=CC1=CC=CC=C1)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1 0 1
MS3_00050 Q13936 DB00622 Nicardipine approved COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1 1 1
MS3_00050 Q13936 DB00653 Magnesium Sulfate approved [Mg++].[O-]S([O-])(=O)=O 1 0
MS3_00050 Q13936 DB00661 Verapamil approved COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1 0 0
MS3_00050 Q13936 DB00898 Ethanol approved CCO 1 0
MS3_00050 Q13936 DB00308 Ibutilide approved CCCCCCCN(CC)CCCC(O)C1=CC=C(NS(C)(=O)=O)C=C1 1 0
MS3_00050 Q13936 DB00421 Spironolactone approved [H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O 1 0
MS3_00050 Q13936 DB04855 Dronedarone approved CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2 0 1
MS3_00050 Q13936 DB01023 Felodipine approved CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC 1 0
MS3_00050 Q13936 DB00381 Amlodipine approved CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC 1 0
MS3_00050 Q13936 DB09089 Trimebutine approved CCC(COC(=O)C1=CC(OC)=C(OC)C(OC)=C1)(N(C)C)C1=CC=CC=C1 1 0
MS3_00050 Q13936 DB01054 Nitrendipine approved CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC 1 0
MS3_00050 Q13936 DB04920 Clevidipine approved CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(Cl)=C1Cl)C(=O)OC 1 0
MS3_00050 Q13936 DB09238 Manidipine approved COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1 0 1
MS3_00050 Q13936 DB00393 Nimodipine approved COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C 1 0
MS3_00050 Q13936 DB01115 Nifedipine approved COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC 1 0
MS3_00050 Q13936 DB06712 Nilvadipine approved COC(=O)C1=C(NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C)C#N 1 0
MS3_00055 Q13936 DB01373 Calcium approved [Ca] 1 0
MS3_00055 Q13936 DB00401 Nisoldipine approved COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C 1 0
MS3_00055 Q13936 DB00270 Isradipine approved COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C 1 1
MS3_00055 Q13936 DB06751 Drotaverine approved CCOC1=C(OCC)C=C(\C=C2/NCCC3=CC(OCC)=C(OCC)C=C23)C=C1 1 1
MS3_00055 Q13936 DB01388 Mibefradil investigational COCC(=O)O[C@]1(CCN(C)CCCC2=NC3=CC=CC=C3N2)CCC2=C(C=CC(F)=C2)[C@@H]1C(C)C 0 1
MS3_00055 Q13936 DB00568 Cinnarizine approved C(C=CC1=CC=CC=C1)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1 0 1
MS3_00055 Q13936 DB00622 Nicardipine approved COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1 1 1
MS3_00055 Q13936 DB00653 Magnesium Sulfate approved [Mg++].[O-]S([O-])(=O)=O 1 0
MS3_00055 Q13936 DB00661 Verapamil approved COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1 0 0
MS3_00055 Q13936 DB00898 Ethanol approved CCO 1 0
MS3_00055 Q13936 DB00308 Ibutilide approved CCCCCCCN(CC)CCCC(O)C1=CC=C(NS(C)(=O)=O)C=C1 1 0
MS3_00055 Q13936 DB00421 Spironolactone approved [H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O 1 0
MS3_00055 Q13936 DB04855 Dronedarone approved CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2 0 1
MS3_00055 Q13936 DB01023 Felodipine approved CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC 1 0
MS3_00055 Q13936 DB00381 Amlodipine approved CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC 1 0
MS3_00055 Q13936 DB09089 Trimebutine approved CCC(COC(=O)C1=CC(OC)=C(OC)C(OC)=C1)(N(C)C)C1=CC=CC=C1 1 0
MS3_00055 Q13936 DB01054 Nitrendipine approved CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC 1 0
MS3_00055 Q13936 DB04920 Clevidipine approved CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(Cl)=C1Cl)C(=O)OC 1 0
MS3_00055 Q13936 DB09238 Manidipine approved COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1 0 1
MS3_00055 Q13936 DB00393 Nimodipine approved COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C 1 0
MS3_00055 Q13936 DB01115 Nifedipine approved COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC 1 0
MS3_00055 Q13936 DB06712 Nilvadipine approved COC(=O)C1=C(NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C)C#N 1 0
MS3_00057 Q9H252 DB00457 Prazosin approved COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1=CC=CO1 1 0
MS3_00057 Q9H252 DB00590 Doxazosin approved COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1 1 0
MS3_00057 Q9H252 DB01110 Miconazole approved ClC1=CC(Cl)=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1 0 1
MS3_00057 Q9H252 DB01162 Terazosin approved COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1CCCO1 1 0
MS3_00057 Q9H252 DB00308 Ibutilide approved CCCCCCCN(CC)CCCC(O)C1=CC=C(NS(C)(=O)=O)C=C1 1 0
MS3_00074 P04179 DB03297 Benzylsulfinic Acid experimental OS(=O)(=O)CC1=CC=CC=C1 1 0
MS3_00074 P04179 DB04436 3-Fluorotyrosine experimental N[C@@H](CC1=CC(F)=C(O)C=C1)C(O)=O 1 0
MS3_00078 Q02169 DB02333 Deoxyuridine-5'-Triphosphate experimental O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)OP(O)(=O)OP(O)(O)=O)N1C=CC(=O)NC1=O 0 0
MS3_00078 Q02169 DB02772 Sucrose approved OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O 0 0
MS3_00079 O95470 DB00114 Pyridoxal Phosphate approved CC1=NC=C(COP(O)(O)=O)C(C=O)=C1O 1 0
MS3_00085 P22694 DB02482 Phosphonothreonine experimental C[C@H](OP(O)(O)=O)[C@@H](N)C(O)=O 1 0
MS3_00088 Q9HCP0 DB08325 2-(2-HYDROXYETHYLAMINO)-6-(3-CHLOROANILINO)-9-ISOPROPYLPURINE experimental CC(C)N1C=NC2=C1NC(NCCO)=N\C2=N/C1=CC=CC(Cl)=C1 1 0
MS3_00104 P50613 DB02482 Phosphonothreonine experimental C[C@H](OP(O)(O)=O)[C@@H](N)C(O)=O 1 0
MS3_00104 P50613 DB03496 Alvocidib experimental CN1CC[C@@H]([C@H](O)C1)C1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC=CC=C1Cl 1 0
MS3_00120 P53611 DB04464 N-Formylmethionine experimental [H][C@@](CCSC)(NC=O)C(O)=O 1 0
MS3_00120 P53611 DB07780 FARNESYL DIPHOSPHATE experimental CC(C)=CCC\C(C)=C\CC\C(C)=C\CO[P@@](=O)(O)OP(=O)(O)O 1 0
MS3_00120 P53611 DB07841 Geranylgeranyl diphosphate experimental CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP(O)(=O)OP(O)(O)=O 0 0
MS3_00143 P53597 DB00139 Succinic acid approved OC(=O)CCC(O)=O 1 0
MS3_00150 P46939 DB01593 Zinc approved [Zn] 1 0
MS3_00162 P16066 DB05034 Ularitide investigational CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CSSC[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)CNC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H](N)[C@@H](C)O 0 1
MS3_00162 P16066 DB00325 Nitroprusside approved O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N 1 0
MS3_00162 P16066 DB00727 Nitroglycerin approved [O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O 1 0
MS3_00162 P16066 DB00883 Isosorbide Dinitrate approved [H][C@]12OC[C@H](O[N+]([O-])=O)[C@@]1([H])OC[C@H]2O[N+]([O-])=O 1 0
MS3_00162 P16066 DB01612 Amyl Nitrite approved CCCCCON=O 1 0
MS3_00162 P16066 DB01613 Erythrityl Tetranitrate approved [O-][N+](=O)OC[C@@H](O[N+]([O-])=O)[C@H](CO[N+]([O-])=O)O[N+]([O-])=O 0 0
MS3_00166 O76083 DB00201 Caffeine approved CN1C=NC2=C1C(=O)N(C)C(=O)N2C 1 0
MS3_00166 O76083 DB09283 Trapidil approved CCN(CC)C1=CC(C)=NC2=NC=NN12 1 0
MS3_00166 O76083 DB03597 Gamma-Glutamyl[S-(2-Iodobenzyl)Cysteinyl]Glycine experimental [H][C@](N)(CCC(O)=N[C@@]([H])(CSCC1=CC=CC=C1I)C(O)=NCC(O)=O)C(O)=O 0 0
MS3_00166 O76083 DB07954 3-isobutyl-1-methyl-7H-xanthine experimental CC(C)CN1C2=C(N=CN2)C(=O)N(C)C1=O 1 0
MS3_00167 P14735 DB00626 Bacitracin approved CC[C@H](C)[C@H](N)C1=N[C@@H](CS1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H]1CCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CC2=CNC=N2)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](NC(=O)[C@@H](CCCN)NC1=O)[C@@H](C)CC 0 1
MS3_00170 P14735 DB00626 Bacitracin approved CC[C@H](C)[C@H](N)C1=N[C@@H](CS1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H]1CCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CC2=CNC=N2)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](NC(=O)[C@@H](CCCN)NC1=O)[C@@H](C)CC 0 1
MS3_00172 Q92696 DB04464 N-Formylmethionine experimental [H][C@@](CCSC)(NC=O)C(O)=O 1 0
MS3_00172 Q92696 DB07780 FARNESYL DIPHOSPHATE experimental CC(C)=CCC\C(C)=C\CC\C(C)=C\CO[P@@](=O)(O)OP(=O)(O)O 1 0
MS3_00172 Q92696 DB07841 Geranylgeranyl diphosphate experimental CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP(O)(=O)OP(O)(O)=O 0 0
MS3_00180 Q9UBV8 DB11093 Calcium Citrate approved [Ca++].[Ca++].[Ca++].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.OC(CC([O-])=O)(CC([O-])=O)C([O-])=O 1 0
MS3_00180 Q9UBV8 DB11348 Calcium Phosphate approved [Ca++].[Ca++].[Ca++].[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O 1 0
MS3_00187 P63096 DB04315 Guanosine-5'-Diphosphate experimental NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N1 0 1
MS3_00187 P63096 DB04444 Tetrafluoroaluminate Ion experimental F[Al](F)(F)[F-] 1 0
MS3_00199 P49619 DB00144 Phosphatidyl serine approved CCCC(=O)O[C@H](COC(=O)CC)COP(O)(=O)OC[C@H](N)C(O)=O 1 0
MS3_00207 P43004 DB00142 Glutamic Acid approved N[C@@H](CCC(O)=O)C(O)=O 1 0
MS3_00232 Q14145 DB08908 Dimethyl fumarate approved [H]\C(=C(\[H])C(=O)OC)C(=O)OC 1 0
MS3_00232 Q14145 DB11638 Artenimol approved NA NA
MS3_00235 Q13003 DB00142 Glutamic Acid approved N[C@@H](CCC(O)=O)C(O)=O 1 0
MS3_00246 O00408 DB02315 Cyclic Guanosine Monophosphate experimental NC1=NC2=C(N=CN2[C@@H]2O[C@@H]3COP(O)(=O)O[C@H]3[C@H]2O)C(=O)N1 1 0
MS3_00246 O00408 DB05142 ND7001 investigational NA NA
MS3_00246 O00408 DB07954 3-isobutyl-1-methyl-7H-xanthine experimental CC(C)CN1C2=C(N=CN2)C(=O)N(C)C1=O 1 0
MS3_00246 O00408 DB08811 Tofisopam approved CCC1C2=CC(OC)=C(OC)C=C2C(=NN=C1C)C1=CC(OC)=C(OC)C=C1 1 1
MS3_00246 O00408 DB00201 Caffeine approved CN1C=NC2=C1C(=O)N(C)C(=O)N2C 1 0
MS3_00246 O00408 DB09283 Trapidil approved CCN(CC)C1=CC(C)=NC2=NC=NN12 1 0
MS3_00248 Q04609 DB00142 Glutamic Acid approved N[C@@H](CCC(O)=O)C(O)=O 1 0
MS3_00248 Q04609 DB06928 (2S)-2-{[HYDROXY(4-IODOBENZYL)PHOSPHORYL]METHYL}PENTANEDIOIC ACID experimental [H][C@@](CCC(O)=O)(C[P@](O)(=O)CC1=CC=C(I)C=C1)C(O)=O 1 0
MS3_00248 Q04609 DB07754 N-({(1R)-1-carboxy-2-[(4-fluorobenzyl)sulfanyl]ethyl}carbamoyl)-L-glutamic acid experimental [H][C@@](CCC(O)=O)(NC(=O)N[C@@]([H])(CSCC1=CC=C(F)C=C1)C(O)=O)C(O)=O 1 0
MS3_00248 Q04609 DB08835 Spaglumic Acid approved CC(=O)N[C@@H](CC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O 1 0
MS3_00254 P02452 DB04866 Halofuginone investigational [H][C@]1(O)CCCN[C@]1([H])CC(=O)CN1C=NC2=C(C=C(Cl)C(Br)=C2)C1=O 1 0
MS3_00262 P15291 DB00141 N-Acetylglucosamine approved [H]C(=O)[C@H](NC(C)=O)[C@@H](O)[C@H](O)[C@H](O)CO 1 0
MS3_00262 P15291 DB02696 6-Aminohexyl-Uridine-C1,5'-Diphosphate experimental [H][C@]1(COP(O)(=O)OP(O)(=O)OCCCCCCN)O[C@@]([H])(N2C=CC(O)=NC2=O)[C@]([H])(O)[C@]1([H])O 0 0
MS3_00262 P15291 DB03013 Di(N-Acetyl-D-Glucosamine) experimental [H][C@@]1(O)O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])N=C(C)O)[C@]([H])(O)[C@@]1([H])N=C(C)O 0 0
MS3_00262 P15291 DB03501 Galactose-uridine-5'-diphosphate experimental OC[C@H]1O[C@H](O[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)[C@H](O)[C@@H](O)[C@H]1O 0 1
MS3_00262 P15291 DB03685 Uridine monophosphate experimental O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)N1C=CC(=O)NC1=O 1 0
MS3_00262 P15291 DB03814 2-(N-Morpholino)-Ethanesulfonic Acid experimental [O-]S(=O)(=O)CC[NH+]1CCOCC1 1 0
MS3_00271 Q8TAB3 DB01373 Calcium approved [Ca] 1 0
MS3_00283 Q9WZX6 DB01752 S-adenosyl-L-homocysteine experimental N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N)N=CN=C12)C(O)=O 1 1
MS3_00286 Q04828 DB07768 (10ALPHA,13ALPHA,14BETA,17ALPHA)-17-HYDROXYANDROST-4-EN-3-ONE experimental [H][C@@]1(O)CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C 1 0
MS3_00286 Q04828 DB07931 Hexestrol withdrawn [H][C@](CC)(C1=CC=C(O)C=C1)[C@]([H])(CC)C1=CC=C(O)C=C1 0 0
MS3_00286 Q04828 DB00157 NADH approved NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C(N)N=CN=C23)[C@@H](O)[C@H]1O 0 1
MS3_00286 Q04828 DB00936 Salicylic acid approved OC(=O)C1=CC=CC=C1O 1 0
MS3_00286 Q04828 DB00945 Acetylsalicylic acid approved CC(=O)OC1=CC=CC=C1C(O)=O 1 0
MS3_00286 Q04828 DB03461 2'-Monophosphoadenosine 5'-Diphosphoribose experimental [H][C@]1(COP([O-])(=O)OP(O)(=O)OC[C@@]2([H])O[C@@]([H])([N+]3=CC=CC(=C3)C(O)=N)[C@]([H])(O)[C@]2([H])O)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(OP(O)(O)=O)[C@]1([H])O 0 1
MS3_00286 Q04828 DB03467 Naringenin experimental [H][C@]1(CC(=O)C2=C(O1)C=C(O)C=C2O)C1=CC=C(O)C=C1 1 0
MS3_00286 Q04828 DB04674 2-HYDROXY-3,5-DIIODOBENZOIC ACID experimental OC(=O)C1=C(O)C(I)=CC(I)=C1 1 0
MS3_00287 P62753 DB11638 Artenimol approved NA NA
MS3_00294 P00387 DB00157 NADH approved NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C(N)N=CN=C23)[C@@H](O)[C@H]1O 0 1
MS3_00294 P00387 DB03147 Flavin adenine dinucleotide approved CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC3=C1N=CN=C3N)C1=NC(=O)NC(=O)C1=N2 0 1
MS3_00294 P00387 DB09130 Copper approved [Cu] 1 0
MS3_00322 O15269 DB00114 Pyridoxal Phosphate approved CC1=NC=C(COP(O)(O)=O)C(C=O)=C1O 1 0
MS3_00322 O15269 DB00133 Serine approved N[C@@H](CO)C(O)=O 1 0
MS3_00327 P20132 DB00114 Pyridoxal Phosphate approved CC1=NC=C(COP(O)(O)=O)C(C=O)=C1O 1 0
MS3_00327 P20132 DB00133 Serine approved N[C@@H](CO)C(O)=O 1 0
MS3_00329 Q00536 DB07766 (2Z,3E)-2,3'-BIINDOLE-2',3(1H,1'H)-DIONE 3-{O-[(3R)-3,4-DIHYDROXYBUTYL]OXIME} experimental [H][C@](O)(CO)CCO\N=C1\C(\NC2=CC=CC=C\12)=C1\C(=O)NC2=C1C=CC=C2 1 0
MS3_00335 P07384 DB04276 N-[N-[1-Hydroxycarboxyethyl-Carbonyl]Leucylamino-Butyl]-Guanidine experimental CC(C)C[C@H](NC(=O)[C@@H](O)CC(O)=O)C(=O)NCCCCNC(N)=[NH2+] 0 0
MS3_00335 P07384 DB04653 CBZ-LEU-LEU-TYR-CH2F experimental [H][C@@](CC(C)C)(N=C(O)OCC1=CC=CC=C1)C(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@@]([H])(CC1=CC=C(O)C=C1)C(=O)CF 0 0
MS3_00335 P07384 DB07627 (2S)-4-METHYL-2-(3-PHENYLTHIOUREIDO)-N-((3S)-TETRAHYDRO-2-HYDROXY-3-FURANYL)PENTANAMIDE experimental [H][C@@](CC(C)C)(NC(=S)NC1=CC=CC=C1)C(=O)N[C@]1([H])CO[C@]([H])(O)C1 1 0
MS3_00337 P49146 DB00847 Cysteamine approved NCCS 1 0
MS3_00337 P49146 DB05004 AC162352 investigational NA NA
MS3_00337 P49146 DB05045 Obinepitide investigational CC[C@H](C)[C@H](N=C(O)[C@H](CC1=CC=C(O)C=C1)N=C(O)[C@H](CCCNC(N)=N)N=C(O)[C@H](CCCNC(N)=N)N=C(O)[C@H](CC(C)C)N=C(O)[C@H](CC(O)=O)N=C(O)[C@H](C)N=C(O)[C@H](C)N=C(O)[C@H](CC1=CC=C(O)C=C1)N=C(O)[C@H](CCC(O)=N)N=C(O)[C@H](C)N=C(O)[C@H](CCSC)N=C(O)[C@H](CCC(O)=N)N=C(O)[C@H](CCC(O)=O)N=C(O)[C@@H]1CCCN1C(=O)[C@@H](N=C(O)[C@H](C)N=C(O)[C@H](CC(O)=N)N=C(O)[C@H](CC(O)=O)N=C(O)CN=C(O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)N=C(O)[C@@H](N=C(O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)N=C(O)[C@H](CC(C)C)N=C(O)[C@@H]1CCCN1C(=O)[C@H](C)N)C(C)C)[C@@H](C)O)C(O)=N[C@@H](CC(O)=N)C(O)=N[C@@H](CCSC)C(O)=N[C@@H](CC(C)C)C(O)=N[C@@H]([C@@H](C)O)C(O)=N[C@@H](CCCNC(N)=N)C(O)=N[C@@H](CCC(O)=N)C(O)=N[C@@H](CCCNC(N)=N)C(O)=N[C@@H](CC1=CC=C(O)C=C1)C(O)=N 0 1
MS3_00342 P08908 DB01149 Nefazodone approved CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1 1 1
MS3_00342 P08908 DB00589 Lisuride approved [H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@@H](CN2C)NC(=O)N(CC)CC 1 0
MS3_00342 P08908 DB01151 Desipramine approved CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12 1 0
MS3_00342 P08908 DB00656 Trazodone approved ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1 1 0
MS3_00342 P08908 DB01186 Pergolide approved [H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@@H](CSC)CN2CCC 1 0
MS3_00342 P08908 DB01200 Bromocriptine approved [H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C 0 0
MS3_00342 P08908 DB01224 Quetiapine approved OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12 1 0
MS3_00342 P08908 DB00246 Ziprasidone approved ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1 1 0
MS3_00342 P08908 DB01238 Aripiprazole approved ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl 1 1
MS3_00342 P08908 DB08807 Bopindolol approved CC1=CC2=C(N1)C=CC=C2OCC(CNC(C)(C)C)OC(=O)C1=CC=CC=C1 1 1
MS3_00342 P08908 DB04970 Lesopitron investigational ClC1=CN(CCCCN2CCN(CC2)C2=NC=CC=N2)N=C1 1 1
MS3_00342 P08908 DB00247 Methysergide approved [H][C@@]12CC3=CN(C)C4=C3C(=CC=C4)C1=C[C@H](CN2C)C(=O)NC(CC)CO 1 0
MS3_00342 P08908 DB01267 Paliperidone approved CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1 1 0
MS3_00342 P08908 DB08810 Cinitapride approved CCOC1=CC(N)=C(C=C1C(=O)NC1CCN(CC2CCC=CC2)CC1)[N+]([O-])=O 1 1
MS3_00342 P08908 DB00248 Cabergoline approved [H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC 1 1
MS3_00342 P08908 DB00268 Ropinirole approved CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1 1 0
MS3_00342 P08908 DB00315 Zolmitriptan approved CN(C)CCC1=CNC2=CC=C(C[C@H]3COC(=O)N3)C=C12 1 0
MS3_00342 P08908 DB00960 Pindolol approved CC(C)NCC(O)COC1=CC=CC2=C1C=CN2 1 0
MS3_00342 P08908 DB00321 Amitriptyline approved CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12 1 0
MS3_00342 P08908 DB01618 Molindone approved CCC1=C(C)NC2=C1C(=O)C(CN1CCOCC1)CC2 1 0
MS3_00342 P08908 DB00334 Olanzapine approved CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2 1 0
MS3_00342 P08908 DB00988 Dopamine approved NCCC1=CC(O)=C(O)C=C1 1 0
MS3_00342 P08908 DB00363 Clozapine approved CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12 1 0
MS3_00342 P08908 DB01621 Pipotiazine approved CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1 1 1
MS3_00342 P08908 DB01622 Thioproperazine approved CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCN(C)CC2)C=C1 1 0
MS3_00342 P08908 DB04829 Lysergic Acid Diethylamide illicit [H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N(CC)CC 1 0
MS3_00342 P08908 DB04884 Dapoxetine investigational CN(C)[C@@H](CCOC1=CC=CC2=CC=CC=C12)C1=CC=CC=C1 1 1
MS3_00342 P08908 DB00408 Loxapine approved CN1CCN(CC1)C1=NC2=CC=CC=C2OC2=C1C=C(Cl)C=C2 1 0
MS3_00342 P08908 DB08815 Lurasidone approved O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(CC1)C1=NSC2=CC=CC=C12 1 0
MS3_00342 P08908 DB00413 Pramipexole approved CCCN[C@H]1CCC2=C(C1)SC(N)=N2 1 0
MS3_00342 P08908 DB04888 Bifeprunox investigational O=C1NC2=C(O1)C(=CC=C2)N1CCN(CC2=CC(=CC=C2)C2=CC=CC=C2)CC1 1 0
MS3_00342 P08908 DB00458 Imipramine approved CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12 1 0
MS3_00342 P08908 DB08922 Perospirone approved [H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O 1 1
MS3_00342 P08908 DB00477 Chlorpromazine approved CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2 1 0
MS3_00342 P08908 DB00490 Buspirone approved O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1 1 1
MS3_00342 P08908 DB00540 Nortriptyline approved CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12 1 0
MS3_00342 P08908 DB00543 Amoxapine approved ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1 1 0
MS3_00342 P08908 DB01142 Doxepin approved [H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12 1 0
MS3_00342 P08908 DB00571 Propranolol approved CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12 1 0
MS3_00342 P08908 DB05271 Rotigotine approved CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1 1 1
MS3_00342 P08908 DB01359 Penbutolol approved CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1 1 0
MS3_00342 P08908 DB05339 MN-305 investigational Cl.C(CNC[C@H]1COC2=CC=CC=C2O1)COC1=CC2=C(OCO2)C=C1 1 1
MS3_00342 P08908 DB01392 Yohimbine approved [H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2 1 0
MS3_00342 P08908 DB05509 LI-301 investigational NA NA
MS3_00342 P08908 DB06016 Cariprazine approved CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)C2=C(Cl)C(Cl)=CC=C2)CC1 1 0
MS3_00342 P08908 DB06148 Mianserin approved CN1CCN2C(C1)C1=CC=CC=C1CC1=CC=CC=C21 1 0
MS3_00342 P08908 DB00669 Sumatriptan approved CNS(=O)(=O)CC1=CC2=C(NC=C2CCN(C)C)C=C1 1 0
MS3_00342 P08908 DB06216 Asenapine approved OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1 1 0
MS3_00342 P08908 DB00696 Ergotamine approved [H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O 0 0
MS3_00342 P08908 DB00216 Eletriptan approved CN1CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2 1 1
MS3_00342 P08908 DB00714 Apomorphine approved [H][C@]12CC3=C(C(O)=C(O)C=C3)C3=CC=CC(CCN1C)=C23 1 0
MS3_00342 P08908 DB06684 Vilazodone approved NC(=O)C1=CC2=C(O1)C=CC(=C2)N1CCN(CCCCC2=CNC3=C2C=C(C=C3)C#N)CC1 1 1
MS3_00342 P08908 DB00726 Trimipramine approved CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12 1 0
MS3_00342 P08908 DB00734 Risperidone approved CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1 1 0
MS3_00342 P08908 DB00866 Alprenolol approved CC(C)NCC(O)COC1=CC=CC=C1CC=C 1 0
MS3_00342 P08908 DB00904 Ondansetron approved CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2 1 0
MS3_00342 P08908 DB04908 Flibanserin approved FC(F)(F)C1=CC(=CC=C1)N1CCN(CCN2C(=O)NC3=CC=CC=C23)CC1 1 0
MS3_00342 P08908 DB01614 Acepromazine approved CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O 1 0
MS3_00342 P08908 DB09068 Vortioxetine approved CC1=CC(C)=C(SC2=CC=CC=C2N2CC[NH2+]CC2)C=C1 1 0
MS3_00342 P08908 DB00952 Naratriptan approved CNS(=O)(=O)CCC1=CC2=C(NC=C2C2CCN(C)CC2)C=C1 1 0
MS3_00342 P08908 DB04946 Iloperidone approved COC1=C(OCCCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C=CC(=C1)C(C)=O 1 1
MS3_00342 P08908 DB01616 Alverine approved CCN(CCCC1=CC=CC=C1)CCCC1=CC=CC=C1 0 0
MS3_00342 P08908 DB09128 Brexpiprazole approved O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1 1 1
MS3_00342 P08908 DB09167 Dosulepin approved CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12 1 0
MS3_00342 P08908 DB12061 Pardoprunox investigational CN1CCN(CC1)C1=C2OC(=O)NC2=CC=C1 1 0
MS3_00342 P08908 DB01049 Ergoloid mesylate approved NA NA
MS3_00342 P08908 DB09304 Setiptiline approved CN1CCC2=C(C1)C1=CC=CC=C1CC1=CC=CC=C21 1 0
MS3_00342 P08908 DB13025 Tiapride approved CCN(CC)CCN=C(O)C1=C(OC)C=CC(=C1)S(C)(=O)=O 1 0
MS3_00342 P08908 DB01221 Ketamine approved CNC1(CCCCC1=O)C1=CC=CC=C1Cl 1 0
MS3_00351 P61160 DB08235 N-[2-(2-methyl-1H-indol-3-yl)ethyl]thiophene-2-carboxamide experimental CC1=C(CCNC(=O)C2=CC=CS2)C2=CC=CC=C2N1 1 0
MS3_00351 P61160 DB08236 (2S)-2-(3-bromophenyl)-3-(5-chloro-2-hydroxyphenyl)-1,3-thiazolidin-4-one experimental [H][C@]1(SCC(=O)N1C1=CC(Cl)=CC=C1O)C1=CC=CC(Br)=C1 1 0
MS3_00353 P20339 DB02467 L-methionine (S)-S-oxide experimental [H]C([H])([H])[S@](=O)C([H])([H])C([H])([H])[C@@]([H])(C([O-])=O)[N+]([H])([H])[H] 1 0
MS3_00353 P20339 DB04137 Guanosine-5'-Triphosphate experimental NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N1 0 1
MS3_00353 P20339 DB04315 Guanosine-5'-Diphosphate experimental NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N1 0 1
MS3_00361 P12814 DB09130 Copper approved [Cu] 1 0
MS3_00373 Q13285 DB04683 (2R)-3-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-2-[(9E)-HEXADEC-9-ENOYLOXY]PROPYL (9E)-OCTADEC-9-ENOATE experimental CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P@](O)(=O)OC[C@H](O)CO)OC(=O)CCCCCCC\C=C/CCCCCC 0 0
MS3_00373 Q13285 DB04752 Phosphatidyl ethanol experimental [H]\C(CCCCCC)=C(/[H])CCCCCCCC(=O)O[C@@]([H])(COC(=O)CCCCCCC\C([H])=C(\[H])CCCCCCCC)COP(O)(=O)OCCO 0 0
MS3_00382 P0A6F3 DB02937 Gamma-Arsono-Beta, Gamma-Methyleneadenosine-5'-Diphosphate experimental [H][C@]1(COP(O)(=O)OP(O)(=O)C[As](O)(O)=O)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O 0 1
MS3_00382 P0A6F3 DB04551 beta-D-fructofuranose 1,6-bisphosphate experimental O[C@H]1[C@H](O)[C@@](O)(COP(O)(O)=O)O[C@@H]1COP(O)(O)=O 0 0
MS3_00394 O00519 DB00316 Acetaminophen approved CC(=O)NC1=CC=C(O)C=C1 1 0
MS3_00394 O00519 DB00599 Thiopental approved CCCC(C)C1(CC)C(=O)NC(=S)NC1=O 1 0
MS3_00394 O00519 DB02465 Methoxy arachidonyl fluorophosphonate experimental [H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCC[P@](F)(=O)OC 0 0
MS3_00394 O00519 DB06894 1-DODECANOL experimental CCCCCCCCCCCCO 1 0
MS3_00394 O00519 DB08385 4-(quinolin-3-ylmethyl)piperidine-1-carboxylic acid experimental OC(=O)N1CCC(CC2=CN=C3C=CC=CC3=C2)CC1 1 0
MS3_00394 O00519 DB08400 4-(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzyl)piperidine-1-carboxylic acid experimental OC(=O)N1CCC(CC2=CC(OC3=NC=C(C=C3)C(F)(F)F)=CC=C2)CC1 1 0
MS3_00400 P30825 DB00123 L-Lysine approved NCCCC[C@H](N)C(O)=O 1 0
MS3_00400 P30825 DB00125 L-Arginine approved N[C@@H](CCCNC(N)=N)C(O)=O 1 0
MS3_00400 P30825 DB00129 Ornithine approved NCCC[C@H](N)C(O)=O 1 0
MS3_00402 Q9Y5R8 DB08342 S-PALMITOYL-L-CYSTEINE experimental [H][C@](N)(CSC(=O)CCCCCCCCCCCCCCC)C(O)=O 1 0
MS3_00407 O14757 DB05149 XL844 investigational NA NA
MS3_00407 O14757 DB08778 [4-amino-2-(tert-butylamino)-1,3-thiazol-5-yl](phenyl)methanone experimental CC(C)(C)NC1=NC(N)=C(S1)C(=O)C1=CC=CC=C1 1 0
MS3_00407 O14757 DB08774 1-[(2S)-4-(5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)morpholin-2-yl]methanamine experimental [H][C@]1(CN)CN(CCO1)C1=C(C=NC2=C1C=NN2)C1=CC=CC=C1 1 0
MS3_00407 O14757 DB08781 1-[(2S)-4-(5-BROMO-1H-PYRAZOLO[3,4-B]PYRIDIN-4-YL)MORPHOLIN-2-YL]METHANAMINE experimental [H][C@]1(CN)CN(CCO1)C1=C(Br)C=NC2=C1C=NN2 1 0
MS3_00407 O14757 DB07654 (5,6-DIPHENYL-FURO[2,3-D]PYRIMIDIN-4-YLAMINO)-ACETIC experimental CN(CCO)C1=NC=NC2=C1C(=C(O2)C1=CC=CC=C1)C1=CC=CC=C1 1 0
MS3_00407 O14757 DB07647 (2R)-1-[(5,6-DIPHENYL-7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)AMINO]PROPAN-2-OL experimental [H][C@](C)(O)CNC1=C2C(NC(=C2C2=CC=CC=C2)C2=CC=CC=C2)=NC=N1 1 0
MS3_00407 O14757 DB08392 2-[5,6-BIS-(4-METHOXY-PHENYL)-FURO[2,3-D]PYRIMIDIN-4-YLAMINO]-ETHANOL experimental COC1=CC=C(C=C1)C1=C(C2=C(NCCO)N=CN=C2O1)C1=CC=C(OC)C=C1 1 1
MS3_00407 O14757 DB07228 1-(5-CHLORO-2-METHOXYPHENYL)-3-{6-[2-(DIMETHYLAMINO)-1-METHYLETHOXY]PYRAZIN-2-YL}UREA experimental [H][C@](C)(CN(C)C)OC1=CN=CC(NC(=O)NC2=C(OC)C=CC(Cl)=C2)=N1 1 0
MS3_00407 O14757 DB07034 2,2'-{[9-(HYDROXYIMINO)-9H-FLUORENE-2,7-DIYL]BIS(OXY)}DIACETIC ACID experimental ON=C1C2=CC(OCC(O)=O)=CC=C2C2=C1C=C(OCC(O)=O)C=C2 1 1
MS3_00407 O14757 DB07314 1-(5-CHLORO-2,4-DIMETHOXYPHENYL)-3-(5-CYANOPYRAZIN-2-YL)UREA experimental COC1=CC(OC)=C(NC(=O)NC2=NC=C(N=C2)C#N)C=C1Cl 1 0
MS3_00407 O14757 DB08776 N-(4-OXO-5,6,7,8-TETRAHYDRO-4H-[1,3]THIAZOLO[5,4-C]AZEPIN-2-YL)ACETAMIDE experimental CC(=O)NC1=NC2=C(S1)C(=O)NCCC2 1 0
MS3_00407 O14757 DB07648 (2R)-3-{[(4Z)-5,6-DIPHENYL-6,7-DIHYDRO-4H-PYRROLO[2,3-D]PYRIMIDIN-4-YLIDENE]AMINO}PROPANE-1,2-DIOL experimental [H][C@](O)(CO)CNC1=C2C(NC(=C2C2=CC=CC=C2)C2=CC=CC=C2)=NC=N1 1 1
MS3_00407 O14757 DB07037 (2S)-1-AMINO-3-[(5-NITROQUINOLIN-8-YL)AMINO]PROPAN-2-OL experimental [H][C@](O)(CN)CNC1=C2N=CC=CC2=C(C=C1)[N+]([O-])=O 1 0
MS3_00407 O14757 DB08777 5,6,7,8-TETRAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDIN-4(3H)-ONE experimental O=C1NC=NC2=C1C1=C(CCCC1)S2 1 0
MS3_00407 O14757 DB08779 2-(methylsulfanyl)-5-(thiophen-2-ylmethyl)-1H-imidazol-4-ol experimental CSC1=NC(O)=C(CC2=CC=CS2)N1 1 0
MS3_00407 O14757 DB07038 2-(cyclohexylamino)benzoic acid experimental OC(=O)C1=CC=CC=C1NC1CCCCC1 1 0
MS3_00407 O14757 DB06852 4-[(3S)-1-AZABICYCLO[2.2.2]OCT-3-YLAMINO]-3-(1H-BENZIMIDAZOL-2-YL)-6-CHLOROQUINOLIN-2(1H)-ONE experimental [H][C@@]12CC[N@@](CC1)C[C@@]2([H])NC1=C(C2=NC3=CC=CC=C3N2)C(=O)NC2=C1C=C(Cl)C=C2 1 0
MS3_00407 O14757 DB07655 3-AMINO-3-BENZYL-[4.3.0]BICYCLO-1,6-DIAZANONAN-2-ONE experimental OCCNC1=NC=NC2=C1C(=C(N2)C1=CC=CC=C1)C1=CC=CC=C1 1 0
MS3_00407 O14757 DB07075 3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-2-YL)-1H-INDAZOLE-6-CARBONITRILE experimental NCC1CCN(CC2=CC3=C(NC(=C3)C3=NNC4=C3C=CC(=C4)C#N)C=C2)CC1 1 0
MS3_00407 O14757 DB08393 2-[(5,6-DIPHENYLFURO[2,3-D]PYRIMIDIN-4-YL)AMINO]ETHANOL experimental OCCNC1=NC=NC2=C1C(=C(O2)C1=CC=CC=C1)C1=CC=CC=C1 1 0
MS3_00407 O14757 DB07243 (3-ENDO)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL 1H-PYRROLO[2,3-B]PYRIDINE-3-CARBOXYLATE experimental [H][C@]12CC[C@]([H])(C[C@@]([H])(C1)OC(=O)C1=CNC3=C1C=CC=N3)N2C 1 0
MS3_00407 O14757 DB07078 (3Z)-6-(4-HYDROXY-3-METHOXYPHENYL)-3-(1H-PYRROL-2-YLMETHYLENE)-1,3-DIHYDRO-2H-INDOL-2-ONE experimental COC1=CC(=CC=C1O)C1=CC2=C(C=C1)\C(=C\C1=CC=CN1)C(=O)N2 1 0
MS3_00407 O14757 DB07320 4-(6-{[(4-METHYLCYCLOHEXYL)AMINO]METHYL}-1,4-DIHYDROINDENO[1,2-C]PYRAZOL-3-YL)BENZOIC ACID experimental [H][C@]1(C)CC[C@]([H])(CC1)NCC1=CC2=C(C=C1)C1=C(C2)C(=NN1)C1=CC=C(C=C1)C(O)=O 1 0
MS3_00407 O14757 DB08780 6-MORPHOLIN-4-YL-9H-PURINE experimental C1CN(CCO1)C1=C2N=CNC2=NC=N1 1 0
MS3_00407 O14757 DB07158 5-ETHYL-3-METHYL-1,5-DIHYDRO-4H-PYRAZOLO[4,3-C]QUINOLIN-4-ONE experimental CCN1C(=O)C2=C(NN=C2C)C2=C1C=CC=C2 1 0
MS3_00407 O14757 DB08683 REL-(9R,12S)-9,10,11,12-TETRAHYDRO-9,12-EPOXY-1H-DIINDOLO[1,2,3-FG:3',2',1'-KL]PYRROLO[3,4-I][1,6]BENZODIAZOCINE-1,3(2H)-DIONE experimental [H][C@]12CC[C@]([H])(O1)N1C3=C(C=CC=C3)C3=C4C(=O)NC(=O)C4=C4C5=C(C=CC=C5)N2C4=C13 1 0
MS3_00407 O14757 DB06876 N-{5-[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]-1H-PYRROLO[2,3-B]PYRIDIN-3-YL}NICOTINAMIDE experimental CN1CCN(CC1)C1=CC=C(C=C1)C1=CC2=C(NC=C2NC(=O)C2=CN=CC=C2)N=C1 1 0
MS3_00407 O14757 DB07959 3-(1H-BENZIMIDAZOL-2-YL)-1H-INDAZOLE experimental N1N=C(C2=NC3=CC=CC=C3N2)C2=C1C=CC=C2 1 0
MS3_00407 O14757 DB07653 N-(5,6-DIPHENYLFURO[2,3-D]PYRIMIDIN-4-YL)GLYCINE experimental OC(=O)CNC1=NC=NC2=C1C(=C(O2)C1=CC=CC=C1)C1=CC=CC=C1 1 0
MS3_00407 O14757 DB07336 4-[3-(1H-BENZIMIDAZOL-2-YL)-1H-INDAZOL-6-YL]-2-METHOXYPHENOL experimental COC1=CC(=CC=C1O)C1=CC2=C(C=C1)C(=NN2)C1=NC2=CC=CC=C2N1 1 0
MS3_00407 O14757 DB07311 18-CHLORO-11,12,13,14-TETRAHYDRO-1H,10H-8,4-(AZENO)-9,15,1,3,6-BENZODIOXATRIAZACYCLOHEPTADECIN-2-ONE experimental ClC1=CC2=C(OCCCCCOC3=CN=CC(NC(=O)N2)=N3)C=C1 1 0
MS3_00407 O14757 DB07213 (5-{3-[5-(PIPERIDIN-1-YLMETHYL)-1H-INDOL-2-YL]-1H-INDAZOL-6-YL}-2H-1,2,3-TRIAZOL-4-YL)METHANOL experimental OCC1=NNN=C1C1=CC2=C(C=C1)C(=NN2)C1=CC2=C(N1)C=CC(CN1CCCCC1)=C2 1 0
MS3_00407 O14757 DB07025 3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-2-YL)QUINOLIN-2(1H)-ONE experimental NCC1CCN(CC2=CC3=C(NC(=C3)C3=CC4=CC=CC=C4NC3=O)C=C2)CC1 1 0
MS3_00413 P62917 DB02494 Alpha-Hydroxy-Beta-Phenyl-Propionic Acid experimental [H][C@](O)(CC1=CC=CC=C1)C(O)=O 1 0
MS3_00413 P62917 DB07374 Anisomycin experimental [H][C@]1(O)CN[C@]([H])(CC2=CC=C(OC)C=C2)[C@]1([H])OC(C)=O 1 0
MS3_00413 P62917 DB08437 Puromycin experimental [H][C@](N)(CC1=CC=C(OC)C=C1)C(=O)N[C@]1([H])[C@@]([H])(CO)O[C@@]([H])(N2C=NC3=C(N=CN=C23)N(C)C)[C@]1([H])O 1 1
MS3_00415 P27695 DB04967 Lucanthone approved CCN(CC)CCNC1=C2C(=O)C3=CC=CC=C3SC2=C(C)C=C1 0 1
MS3_00440 P11177 DB00119 Pyruvic acid approved CC(=O)C(O)=O 1 0
MS3_00440 P11177 DB00157 NADH approved NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C(N)N=CN=C23)[C@@H](O)[C@H]1O 0 1
MS3_00455 Q9HAN9 DB03227 Nicotinamide Mononucleotide experimental NC(=O)C1=CC=C[N+](=C1)[C@@H]1O[C@@H](COP(O)(O)=O)[C@H](O)[C@H]1O 1 0
MS3_00455 Q9HAN9 DB04099 Deamido-Nad+ experimental NC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)[N+]4=CC=CC(=C4)C(O)=O)[C@@H](O)[C@H]3O)C2=NC=N1 0 1
MS3_00469 Q9Y3I0 DB02772 Sucrose approved OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O 0 0
MS3_00473 P01112 DB03226 Trifluoroethanol experimental OCC(F)(F)F 1 0
MS3_00473 P01112 DB04137 Guanosine-5'-Triphosphate experimental NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N1 0 1
MS3_00473 P01112 DB04315 Guanosine-5'-Diphosphate experimental NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N1 0 1
MS3_00473 P01112 DB08751 N,N'-DIMETHYL-N-(ACETYL)-N'-(7-NITROBENZ-2-OXA-1,3-DIAZOL-4-YL)ETHYLENEDIAMINE experimental CN(CCN(C)C1=CC=C(C2=NON=C12)[N+]([O-])=O)C(C)=O 1 0
MS3_00473 P01112 DB02210 Hexane-1,6-Diol experimental OCCCCCCO 1 0
MS3_00484 P02751 DB01593 Zinc approved [Zn] 1 0
MS3_00485 P09960 DB07196 N-methyl-1-(2-thiophen-2-ylphenyl)methanamine experimental CNCC1=CC=CC=C1C1=CC=CS1 1 0
MS3_00485 P09960 DB03424 Ubenimex experimental [H][C@@](N)(CC1=CC=CC=C1)[C@]([H])(O)C(O)=N[C@@]([H])(CC(C)C)C(O)=O 1 0
MS3_00485 P09960 DB01197 Captopril approved C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O 1 0
MS3_00485 P09960 DB07292 4-(2-amino-1,3-thiazol-4-yl)phenol experimental NC1=NC(=CS1)C1=CC=C(O)C=C1 1 0
MS3_00485 P09960 DB07237 {4-[(2R)-pyrrolidin-2-ylmethoxy]phenyl}(4-thiophen-3-ylphenyl)methanone experimental [H][C@]1(COC2=CC=C(C=C2)C(=O)C2=CC=C(C=C2)C2=CSC=C2)CCCN1 1 1
MS3_00485 P09960 DB05177 DG051 investigational NA NA
MS3_00485 P09960 DB06828 5-[2-(1H-pyrrol-1-yl)ethoxy]-1H-indole experimental C(CN1C=CC=C1)OC1=CC2=C(NC=C2)C=C1 1 0
MS3_00485 P09960 DB06851 N-(pyridin-3-ylmethyl)aniline experimental C(NC1=CC=CC=C1)C1=CC=CN=C1 1 0
MS3_00485 P09960 DB06917 (4-fluorophenyl)(pyridin-4-yl)methanone experimental FC1=CC=C(C=C1)C(=O)C1=CC=NC=C1 1 0
MS3_00485 P09960 DB07094 1-(2,2'-bithiophen-5-yl)methanamine experimental NCC1=CC=C(S1)C1=CC=CS1 1 0
MS3_00485 P09960 DB02062 N-[3-[(1-Aminoethyl)(Hydroxy)Phosphoryl]-2-(1,1'-Biphenyl-4-Ylmethyl)Propanoyl]Alanine experimental [H][C@@](C)(N)[P@](O)(=O)C[C@@]([H])(CC1=CC=C(C=C1)C1=CC=CC=C1)C(=O)N[C@@]([H])(C)C(O)=O 1 0
MS3_00485 P09960 DB08040 N-[(2R)-2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]-L-alanine experimental [H][C@@](C)(NC(=O)[C@@]([H])(CC(=O)NO)CC1=CC=CC=C1)C(O)=O 1 0
MS3_00485 P09960 DB07258 (R)-pyridin-4-yl[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanol experimental [H][C@](O)(C1=CC=NC=C1)C1=CC=C(OCCN2CCCC2)C=C1 1 1
MS3_00485 P09960 DB07099 N-[4-(benzyloxy)phenyl]glycinamide experimental NCC(=O)NC1=CC=C(OCC2=CC=CC=C2)C=C1 1 0
MS3_00485 P09960 DB02352 3-(Benzyloxy)Pyridin-2-Amine experimental NC1=NC=CC=C1OCC1=CC=CC=C1 1 0
MS3_00485 P09960 DB08466 5-[2-(4-hydroxyphenyl)ethyl]benzene-1,3-diol experimental OC1=CC=C(CCC2=CC(O)=CC(O)=C2)C=C1 1 0
MS3_00485 P09960 DB07102 (2S)-2-amino-5-oxo-5-[(4-phenylmethoxyphenyl)amino]pentanoic acid experimental [H][C@](N)(CCC(=O)NC1=CC=C(OCC2=CC=CC=C2)C=C1)C(O)=O 1 0
MS3_00485 P09960 DB07259 1-(4-thiophen-2-ylphenyl)methanamine experimental NCC1=CC=C(C=C1)C1=CC=CS1 1 0
MS3_00485 P09960 DB11781 Tosedostat investigational CC(C)C[C@H]([C@H](O)C(=O)NO)C(=O)N[C@H](C(=O)OC1CCCC1)C1=CC=CC=C1 1 0
MS3_00485 P09960 DB03366 Imidazole experimental N1C=CN=C1 1 0
MS3_00485 P09960 DB07104 4-amino-N-[4-(benzyloxy)phenyl]butanamide experimental NCCCC(=O)NC1=CC=C(OCC2=CC=CC=C2)C=C1 1 0
MS3_00485 P09960 DB07260 N-benzyl-4-[(2R)-pyrrolidin-2-ylmethoxy]aniline experimental [H][C@]1(COC2=CC=C(NCC3=CC=CC=C3)C=C2)CCCN1 1 1
MS3_00494 P62269 DB11638 Artenimol approved NA NA
MS3_00499 Q9WYE2 DB03283 beta-L-fucose experimental C[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O 1 0
MS3_00499 Q9WYE2 DB03801 Lysine Nz-Carboxylic Acid experimental N[C@@H](CCCCNC(O)=O)C(O)=O 1 0
MS3_00505 P78352 DB00536 Guanidine approved NC(N)=N 1 0
MS3_00505 P78352 DB01972 Guanosine-5'-Monophosphate experimental NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N1 0 0
MS3_00506 P29973 DB04209 Dequalinium approved CC1=CC(N)=C2C=CC=CC2=[N+]1CCCCCCCCCC[N+]1=C(C)C=C(N)C2=C1C=CC=C2 1 1
MS3_00508 P31040 DB00139 Succinic acid approved OC(=O)CCC(O)=O 1 0
MS3_00508 P31040 DB04141 2-Hexyloxy-6-Hydroxymethyl-Tetrahydro-Pyran-3,4,5-Triol experimental [H][C@]1(O)[C@@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(OCCCCCC)[C@]1([H])O 1 0
MS3_00508 P31040 DB04657 Carboxin experimental CC1=C(SCCO1)C(=O)NC1=CC=CC=C1 1 0
MS3_00508 P31040 DB04795 Thenoyltrifluoroacetone experimental FC(F)(F)C(=O)CC(=O)C1=CC=CS1 1 0
MS3_00508 P31040 DB08689 UBIQUINONE-1 experimental COC1=C(OC)C(=O)C(CC=C(C)C)=C(C)C1=O 1 0
MS3_00508 P31040 DB09270 Ubidecarenone approved COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O 0 0
MS3_00527 O60911 DB02869 3-amino-5-phenylpentane experimental [H][C@](N)(CCC1=CC=CC=C1)C=CS(=O)(=O)C1=CC=CC=C1 1 0
MS3_00527 O60911 DB04451 4-Methylpiperazin-1-Yl Carbonyl Group experimental CN1CCN(CC1)C(O)=O 1 0
MS3_00528 P14866 DB09130 Copper approved [Cu] 1 0
MS3_00529 P14866 DB09130 Copper approved [Cu] 1 0
MS3_00551 Q9NVS9 DB00114 Pyridoxal Phosphate approved CC1=NC=C(COP(O)(O)=O)C(C=O)=C1O 1 0
MS3_00551 Q9NVS9 DB03247 Riboflavin Monophosphate approved CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)C1=NC(=O)NC(=O)C1=N2 0 1
MS3_00551 Q9NVS9 DB03345 Beta-Mercaptoethanol experimental OCCS 1 0
MS3_00553 Q15375 DB07970 5-[(2-methyl-5-{[3-(trifluoromethyl)phenyl]carbamoyl}phenyl)amino]pyridine-3-carboxamide experimental CC1=C(NC2=CC(=CN=C2)C(N)=O)C=C(C=C1)C(=O)NC1=CC=CC(=C1)C(F)(F)F 1 1
MS3_00555 O15264 DB05157 KC706 investigational NA NA
MS3_00560 O95045 DB05041 RP101 investigational NA NA
MS3_00569 P20248 DB02091 4-(2,4-Dimethyl-Thiazol-5-Yl)-Pyrimidin-2-Ylamine experimental CC1=NC(C)=C(S1)C1=NC(N)=NC=C1 1 0
MS3_00569 P20248 DB08463 (2R)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)amino]-9H-purin-2-yl}amino)butan-1-ol experimental [H][C@@](CC)(CO)NC1=NC2=C(N=CN2C(C)C)C(NCC2=CC=C(C=C2)C2=CC=CC=N2)=N1 1 1
MS3_00569 P20248 DB08285 (2R)-2-{[4-(benzylamino)-8-(1-methylethyl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino}butan-1-ol experimental [H][C@@](CC)(CO)NC1=NC2=C(C=NN2C(NCC2=CC=CC=C2)=N1)C(C)C 1 1
MS3_00569 P20248 DB08694 9-amino-5-(2-aminopyrimidin-4-yl)pyrido[3',2':4,5]pyrrolo[1,2-c]pyrimidin-4-ol experimental NC1=NC=CC(=N1)C1=C2C=CN=C(N)N2C2=NC=CC(O)=C12 1 0
MS3_00569 P20248 DB08182 4-(4-propoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine experimental CCCOC1=C2C(NC=C2C2=NC(N)=NC=C2)=NC=C1 1 0
MS3_00569 P20248 DB07688 4-{[5-(CYCLOHEXYLOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE experimental NS(=O)(=O)C1=CC=C(NC2=CC(OC3CCCCC3)=NC3=NC=NN23)C=C1 1 0
MS3_00569 P20248 DB08233 6-CYCLOHEXYLMETHYLOXY-2-(4'-HYDROXYANILINO)PURINE experimental OC1=CC=C(NC2=NC(OCC3CCCCC3)=C3N=CNC3=N2)C=C1 1 0
MS3_00569 P20248 DB07471 5-[5,6-BIS(METHYLOXY)-1H-BENZIMIDAZOL-1-YL]-3-{[1-(2-CHLOROPHENYL)ETHYL]OXY}-2-THIOPHENECARBOXAMIDE experimental [H][C@](C)(OC1=C(SC(=C1)N1C=NC2=CC(OC)=C(OC)C=C12)C(N)=O)C1=CC=CC=C1Cl 1 1
MS3_00569 P20248 DB06844 4-[(7-OXO-7H-THIAZOLO[5,4-E]INDOL-8-YLMETHYL)-AMINO]-N-PYRIDIN-2-YL-BENZENESULFONAMIDE experimental O=C1N=C2C=CC3=C(SC=N3)C2=C1CNC1=CC=C(C=C1)S(=O)(=O)NC1=CC=CC=N1 1 0
MS3_00569 P20248 DB07538 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}-2-(TRIFLUOROMETHYL)BENZENESULFONAMIDE experimental NS(=O)(=O)C1=CC=C(C=C1C(F)(F)F)C1=CC=C(O1)\C=C1/SC(=N)NC1=O 1 0
MS3_00569 P20248 DB08309 3-({2-[(4-{[6-(CYCLOHEXYLMETHOXY)-9H-PURIN-2-YL]AMINO}PHENYL)SULFONYL]ETHYL}AMINO)PROPAN-1-OL experimental OCCCNCCS(=O)(=O)C1=CC=C(NC2=NC(OCC3CCCCC3)=C3N=CNC3=N2)C=C1 1 1
MS3_00569 P20248 DB07852 1-(3,5-DICHLOROPHENYL)-5-METHYL-1H-1,2,4-TRIAZOLE-3-CARBOXYLIC ACID experimental CC1=NC(=NN1C1=CC(Cl)=CC(Cl)=C1)C(O)=O 1 0
MS3_00569 P20248 DB06944 N-(3-cyclopropyl-1H-pyrazol-5-yl)-2-(2-naphthyl)acetamide experimental O=C(CC1=CC2=C(C=CC=C2)C=C1)NC1=CC(=NN1)C1CC1 1 0
MS3_00569 P20248 DB08355 1-methyl-8-(phenylamino)-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxylic acid experimental CN1N=C(C(O)=O)C2=C1C1=NC(NC3=CC=CC=C3)=NC=C1CC2 1 0
MS3_00569 P20248 DB08527 1-[4-(AMINOSULFONYL)PHENYL]-1,6-DIHYDROPYRAZOLO[3,4-E]INDAZOLE-3-CARBOXAMIDE experimental NC(=O)C1=NN(C2=C1C=CC1=C2C=NN1)C1=CC=C(C=C1)S(N)(=O)=O 1 0
MS3_00569 P20248 DB06948 2-ANILINO-6-CYCLOHEXYLMETHOXYPURINE experimental C(OC1=C2NC=NC2=NC(NC2=CC=CC=C2)=N1)C1CCCCC1 1 0
MS3_00569 P20248 DB02407 6-O-Cyclohexylmethyl Guanine experimental NC1=NC(OCC2CCCCC2)=C2N=CNC2=N1 1 0
MS3_00569 P20248 DB08218 HYDROXY(OXO)(3-{[(2Z)-4-[3-(1H-1,2,4-TRIAZOL-1-YLMETHYL)PHENYL]PYRIMIDIN-2(5H)-YLIDENE]AMINO}PHENYL)AMMONIUM experimental O=N(=O)C1=CC=CC(=C1)\N=C1\N=CCC(=N1)C1=CC=CC(CN2C=NC=N2)=C1 1 0
MS3_00569 P20248 DB07126 O6-CYCLOHEXYLMETHOXY-2-(4'-SULPHAMOYLANILINO) PURINE experimental NS(=O)(=O)C1=CC=C(NC2=NC(OCC3CCCCC3)=C3N=CNC3=N2)C=C1 1 1
MS3_00569 P20248 DB08241 4-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)--BENZAMIDE experimental NC(=O)C1=CC=C(NC2=NC(OCC3CCCCC3)=C3N=CNC3=N2)C=C1 1 1
MS3_00569 P20248 DB07533 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]-2-FURYL}-N-METHYLBENZENESULFONAMIDE experimental CNS(=O)(=O)C1=CC=C(C=C1)C1=CC=C(O1)\C=C1/SC(=N)NC1=O 1 0
MS3_00569 P20248 DB07137 (2S)-N-[(3Z)-5-CYCLOPROPYL-3H-PYRAZOL-3-YLIDENE]-2-[4-(2-OXOIMIDAZOLIDIN-1-YL)PHENYL]PROPANAMIDE experimental [H][C@@](C)(C(=O)\N=C1/C=C(N=N1)C1CC1)C1=CC=C(C=C1)N1CCN=C1O 1 0
MS3_00569 P20248 DB07539 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}BENZOIC ACID experimental OC(=O)C1=CC=C(C=C1)C1=CC=C(O1)\C=C1/SC(=N)NC1=O 1 0
MS3_00569 P20248 DB08572 4-{[4-AMINO-6-(CYCLOHEXYLMETHOXY)-5-NITROSOPYRIMIDIN-2-YL]AMINO}BENZAMIDE experimental NC(=O)C1=CC=C(NC2=NC(OCC3CCCCC3)=C(N=O)C(N)=N2)C=C1 1 1
MS3_00569 P20248 DB07164 N-cyclopropyl-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine experimental C1CC1NC1=NC(=CC=N1)C1=C2C=CC=NN2N=C1 1 0
MS3_00569 P20248 DB08248 3-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)-BENZENESULFONAMIDE experimental NS(=O)(=O)C1=CC=CC(NC2=NC(OCC3CCCCC3)=C3N=CNC3=N2)=C1 1 1
MS3_00569 P20248 DB02833 [4-(2-Amino-4-Methyl-Thiazol-5-Yl)-Pyrimidin-2-Yl]-(3-Nitro-Phenyl)-Amine experimental CC1=C(SC(N)=N1)C1=NC(NC2=CC=CC(=C2)[N+]([O-])=O)=NC=C1 1 0
MS3_00569 P20248 DB08219 4-METHYL-5-{(2E)-2-[(4-MORPHOLIN-4-YLPHENYL)IMINO]-2,5-DIHYDROPYRIMIDIN-4-YL}-1,3-THIAZOL-2-AMINE experimental CC1=C(SC(=N)N1)C1=N\C(=N/C2=CC=C(C=C2)N2CCOCC2)N=CC1 1 0
MS3_00569 P20248 DB08178 4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine experimental COC1=C2C(NC=C2C2=NC(N)=NC=C2)=NC=C1 1 0
MS3_00569 P20248 DB07562 N-[4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YL]-N',N'-DIMETHYL-BENZENE-1,4-DIAMINE experimental CN(C)C1=CC=C(NC2=NC(=CC=N2)C2=C(C)N=C(C)S2)C=C1 1 0
MS3_00569 P20248 DB07534 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}BENZENESULFONAMIDE experimental NS(=O)(=O)C1=CC=C(C=C1)C1=CC=C(O1)\C=C1/SC(=N)NC1=O 1 0
MS3_00569 P20248 DB07203 6-CYCLOHEXYLMETHOXY-2-(3'-CHLOROANILINO) PURINE experimental ClC1=CC=CC(NC2=NC(OCC3CCCCC3)=C3NC=NC3=N2)=C1 1 0
MS3_00569 P20248 DB02915 4-(2,4-Dimethyl-Thiazol-5-Yl)-Pyrimidin-2-Yl]-(4-Trifluoromethyl-Phenyl)-Amine experimental CC1=NC(C)=C(S1)C1=CC=NC(NC2=CC=C(C=C2)C(F)(F)F)=N1 1 0
MS3_00583 Q9Y6I3 DB03316 1,4-Diethylene Dioxide experimental C1COCCO1 1 0
MS3_00583 Q9Y6I3 DB03401 1D-myo-inositol 1,4,5-trisphosphate experimental O[C@@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]1OP(O)(O)=O 0 0
MS3_00592 O75762 DB00825 Menthol approved CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O 1 0
MS3_00600 Q99808 DB00197 Troglitazone investigational CC1=C(C)C2=C(CCC(C)(COC3=CC=C(CC4SC(=O)NC4=O)C=C3)O2)C(C)=C1O 0 0
MS3_00600 Q99808 DB00898 Ethanol approved CCO 1 0
MS3_00613 O15144 DB08235 N-[2-(2-methyl-1H-indol-3-yl)ethyl]thiophene-2-carboxamide experimental CC1=C(CCNC(=O)C2=CC=CS2)C2=CC=CC=C2N1 1 0
MS3_00613 O15144 DB08236 (2S)-2-(3-bromophenyl)-3-(5-chloro-2-hydroxyphenyl)-1,3-thiazolidin-4-one experimental [H][C@]1(SCC(=O)N1C1=CC(Cl)=CC=C1O)C1=CC=CC(Br)=C1 1 0
MS3_00616 Q9GZR5 DB00132 Alpha-Linolenic Acid approved CC\C=C/C\C=C/C\C=C/CCCCCCCC(O)=O 0 0
MS3_00618 Q9GZR5 DB00132 Alpha-Linolenic Acid approved CC\C=C/C\C=C/C\C=C/CCCCCCCC(O)=O 0 0
MS3_00621 O15144 DB08235 N-[2-(2-methyl-1H-indol-3-yl)ethyl]thiophene-2-carboxamide experimental CC1=C(CCNC(=O)C2=CC=CS2)C2=CC=CC=C2N1 1 0
MS3_00621 O15144 DB08236 (2S)-2-(3-bromophenyl)-3-(5-chloro-2-hydroxyphenyl)-1,3-thiazolidin-4-one experimental [H][C@]1(SCC(=O)N1C1=CC(Cl)=CC=C1O)C1=CC=CC(Br)=C1 1 0
MS3_00622 P48651 DB00144 Phosphatidyl serine approved CCCC(=O)O[C@H](COC(=O)CC)COP(O)(=O)OC[C@H](N)C(O)=O 1 0
MS3_00625 P49821 DB00157 NADH approved NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C(N)N=CN=C23)[C@@H](O)[C@H]1O 0 1
MS3_00655 P17174 DB00114 Pyridoxal Phosphate approved CC1=NC=C(COP(O)(O)=O)C(C=O)=C1O 1 0
MS3_00655 P17174 DB00128 L-Aspartic Acid approved N[C@@H](CC(O)=O)C(O)=O 1 0
MS3_00655 P17174 DB00142 Glutamic Acid approved N[C@@H](CCC(O)=O)C(O)=O 1 0
MS3_00655 P17174 DB00151 L-Cysteine approved N[C@@H](CS)C(O)=O 1 0
MS3_00655 P17174 DB04299 Maleic Acid experimental OC(=O)\C=C/C(O)=O 1 0
MS3_00655 P17174 DB09130 Copper approved [Cu] 1 0
MS3_00663 P17174 DB00114 Pyridoxal Phosphate approved CC1=NC=C(COP(O)(O)=O)C(C=O)=C1O 1 0
MS3_00663 P17174 DB00128 L-Aspartic Acid approved N[C@@H](CC(O)=O)C(O)=O 1 0
MS3_00663 P17174 DB00142 Glutamic Acid approved N[C@@H](CCC(O)=O)C(O)=O 1 0
MS3_00663 P17174 DB00151 L-Cysteine approved N[C@@H](CS)C(O)=O 1 0
MS3_00663 P17174 DB04299 Maleic Acid experimental OC(=O)\C=C/C(O)=O 1 0
MS3_00663 P17174 DB09130 Copper approved [Cu] 1 0
MS3_00664 Q14457 DB00783 Estradiol approved [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3 1 0
MS3_00667 P42684 DB05184 XL228 investigational NA NA
MS3_00667 P42684 DB07664 5-AMINO-3-{[4-(AMINOSULFONYL)PHENYL]AMINO}-N-(2,6-DIFLUOROPHENYL)-1H-1,2,4-TRIAZOLE-1-CARBOTHIOAMIDE experimental NC1=NC(NC2=CC=C(C=C2)S(N)(=O)=O)=NN1C(=S)NC1=C(F)C=CC=C1F 1 0
MS3_00667 P42684 DB00171 ATP investigational NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O 0 1
MS3_00667 P42684 DB01254 Dasatinib approved CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1 1 1
MS3_00673 Q05940 DB00182 Amphetamine approved CC(N)CC1=CC=CC=C1 1 0
MS3_00673 Q05940 DB00579 Mazindol approved OC1(N2CCN=C2C2=CC=CC=C12)C1=CC=C(Cl)C=C1 1 0
MS3_00673 Q05940 DB01577 Methamphetamine approved CN[C@@H](C)CC1=CC=CC=C1 1 0
MS3_00673 Q05940 DB06706 Isometheptene approved CNC(C)CCC=C(C)C 1 0
MS3_00673 Q05940 DB00206 Reserpine approved [H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2 0 1
MS3_00673 Q05940 DB00865 Benzphetamine approved C[C@@H](CC1=CC=CC=C1)N(C)CC1=CC=CC=C1 1 0
MS3_00673 Q05940 DB00988 Dopamine approved NCCC1=CC(O)=C(O)C=C1 1 0
MS3_00673 Q05940 DB01089 Deserpidine approved [H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2 0 1
MS3_00673 Q05940 DB01363 Ephedra approved NA NA
MS3_00673 Q05940 DB01364 Ephedrine approved CN[C@@H](C)[C@H](O)C1=CC=CC=C1 1 0
MS3_00673 Q05940 DB04821 Nomifensine withdrawn CN1CC(C2=CC=CC=C2)C2=C(C1)C(N)=CC=C2 1 0
MS3_00673 Q05940 DB06714 Propylhexedrine approved CNC(C)CC1CCCCC1 1 0
MS3_00673 Q05940 DB00368 Norepinephrine approved NC[C@H](O)C1=CC(O)=C(O)C=C1 1 0
MS3_00673 Q05940 DB01442 MMDA experimental COC1=CC(CC(C)N)=CC2=C1OCO2 1 0
MS3_00673 Q05940 DB09363 Rauwolfia serpentina root approved NA NA
MS3_00673 Q05940 DB01454 Midomafetamine experimental CNC(C)CC1=CC2=C(OCO2)C=C1 1 0
MS3_00673 Q05940 DB04844 Tetrabenazine approved COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1 1 0
MS3_00673 Q05940 DB01472 4-Methoxyamphetamine experimental COC1=CC=C(CC(C)N)C=C1 1 0
MS3_00673 Q05940 DB00502 Haloperidol approved OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1 1 1
MS3_00673 Q05940 DB01576 Dextroamphetamine approved C[C@H](N)CC1=CC=CC=C1 1 0
MS3_00673 Q05940 DB05381 Histamine approved NCCC1=CNC=N1 1 0
MS3_00681 P16389 DB06637 Dalfampridine approved NC1=CC=NC=C1 1 0
MS3_00683 P29973 DB04209 Dequalinium approved CC1=CC(N)=C2C=CC=CC2=[N+]1CCCCCCCCCC[N+]1=C(C)C=C(N)C2=C1C=CC=C2 1 1
MS3_00695 P52732 DB08198 [(4R)-4-(3-HYDROXYPHENYL)-1,6-DIMETHYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL](PHENYL)METHANONE experimental [H][C@@]1(NC(=S)N(C)C(C)=C1C(=O)C1=CC=CC=C1)C1=CC(O)=CC=C1 1 0
MS3_00695 P52732 DB08239 (2S)-4-(2,5-DIFLUOROPHENYL)-N-METHYL-2-PHENYL-N-PIPERIDIN-4-YL-2,5-DIHYDRO-1H-PYRROLE-1-CARBOXAMIDE experimental [H][C@]1(C=C(CN1C(=O)N(C)C1CCNCC1)C1=CC(F)=CC=C1F)C1=CC=CC=C1 1 0
MS3_00695 P52732 DB08244 (1S)-1-CYCLOPROPYL-2-[(2S)-4-(2,5-DIFLUOROPHENYL)-2-PHENYL-2,5-DIHYDRO-1H-PYRROL-1-YL]-2-OXOETHANAMINE experimental [H][C@](N)(C1CC1)C(=O)N1CC(=C[C@@]1([H])C1=CC=CC=C1)C1=CC(F)=CC=C1F 1 0
MS3_00695 P52732 DB08246 (2S)-4-(2,5-DIFLUOROPHENYL)-N,N-DIMETHYL-2-PHENYL-2,5-DIHYDRO-1H-PYRROLE-1-CARBOXAMIDE experimental [H][C@]1(C=C(CN1C(=O)N(C)C)C1=CC(F)=CC=C1F)C1=CC=CC=C1 1 0
MS3_00695 P52732 DB08250 (5S)-5-(3-AMINOPROPYL)-3-(2,5-DIFLUOROPHENYL)-N-ETHYL-5-PHENYL-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBOXAMIDE experimental CCNC(=O)N1N=C(C[C@@]1(CCCN)C1=CC=CC=C1)C1=C(F)C=CC(F)=C1 1 1
MS3_00695 P52732 DB03996 3-[(5s)-1-Acetyl-3-(2-Chlorophenyl)-4,5-Dihydro-1h-Pyrazol-5-Yl]Phenol experimental [H][C@]1(CC(=NN1C(C)=O)C1=C(Cl)C=CC=C1)C1=CC=CC(O)=C1 1 0
MS3_00695 P52732 DB04331 Monastrol experimental [H][C@]1(NC(=S)NC(C)=C1C(=O)OCC)C1=CC=CC(O)=C1 1 0
MS3_00695 P52732 DB07064 (4R)-4-(3-HYDROXYPHENYL)-N,N,7,8-TETRAMETHYL-3,4-DIHYDROISOQUINOLINE-2(1H)-CARBOXAMIDE experimental [H][C@@]1(CN(CC2=C1C=CC(C)=C2C)C(=O)N(C)C)C1=CC(O)=CC=C1 1 0
MS3_00695 P52732 DB08032 N,N-DIETHYL-2-[(2-THIENYLCARBONYL)AMINO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE experimental CCN(CC)C(=O)C1=C(NC(=O)C2=CC=CS2)SC2=C1CCCC2 0 0
MS3_00695 P52732 DB08033 (5R)-N,N-DIETHYL-5-METHYL-2-[(THIOPHEN-2-YLCARBONYL)AMINO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE experimental [H][C@@]1(C)CCC2=C(C1)C(C(=O)N(CC)CC)=C(NC(=O)C1=CC=CS1)S2 0 0
MS3_00695 P52732 DB08037 (2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-(hydroxymethyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide experimental [H][C@@]1(F)CN(C)CC[C@]1([H])N(C)C(=O)N1CC(=C[C@@]1(CO)C1=CC=CC=C1)C1=CC(F)=CC=C1F 1 0
MS3_00729 P22557 DB00114 Pyridoxal Phosphate approved CC1=NC=C(COP(O)(O)=O)C(C=O)=C1O 1 0
MS3_00729 P22557 DB00145 Glycine approved NCC(O)=O 1 0
MS3_00731 O95259 DB00458 Imipramine approved CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12 1 0
MS3_00731 O95259 DB00637 Astemizole approved COC1=CC=C(CCN2CCC(CC2)NC2=NC3=CC=CC=C3N2CC2=CC=C(F)C=C2)C=C1 0 1
MS3_00741 P61586 DB04315 Guanosine-5'-Diphosphate experimental NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N1 0 1
MS3_00751 Q9GZR5 DB00132 Alpha-Linolenic Acid approved CC\C=C/C\C=C/C\C=C/CCCCCCCC(O)=O 0 0
MS3_00756 P13637 DB01092 Ouabain approved [H][C@@]12CC[C@]3(O)C[C@H](C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O 0 0
MS3_00758 P32297 DB01156 Bupropion approved CC(NC(C)(C)C)C(=O)C1=CC(Cl)=CC=C1 1 0
MS3_00758 P32297 DB01227 Levomethadyl Acetate approved CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1 1 0
MS3_00758 P32297 DB01273 Varenicline approved [H][C@]12C[C@]([H])(CNC1)C1=CC3=NC=CN=C3C=C21 1 0
MS3_00758 P32297 DB07720 Epibatidine experimental [H][C@@]12CC[C@@]([H])(N1)[C@]([H])(C2)C1=CC=C(Cl)N=C1 1 0
MS3_00758 P32297 DB09028 Cytisine approved O=C1C=CC=C2[C@H]3CNC[C@H](C3)CN12 1 0
MS3_00758 P32297 DB00184 Nicotine approved CN1CCC[C@H]1C1=CN=CC=C1 1 0
MS3_00758 P32297 DB00514 Dextromethorphan approved [H][C@]12CC3=C(C=C(OC)C=C3)[C@@]3(CCCC[C@]13[H])CCN2C 1 0
MS3_00758 P32297 DB00674 Galantamine approved [H][C@]12C[C@@H](O)C=C[C@]11CCN(C)CC3=C1C(O2)=C(OC)C=C3 1 0
MS3_00758 P32297 DB00848 Levamisole investigational C1CN2C[C@@H](N=C2S1)C1=CC=CC=C1 1 0
MS3_00758 P32297 DB00898 Ethanol approved CCO 1 0
MS3_00758 P32297 DB01090 Pentolinium approved C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1 1 0
MS3_00765 O14646 DB00445 Epirubicin approved COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O 0 0
MS3_00771 P78362 DB00173 Adenine approved NC1=C2NC=NC2=NC=N1 1 0
MS3_00771 P78362 DB02733 Purvalanol experimental [H][C@@](CO)(NC1=NC2=C(N=CN2C(C)C)C(NC2=CC=C(C(O)=O)C(Cl)=C2)=N1)C(C)C 1 1
MS3_00771 P78362 DB04395 Phosphoaminophosphonic Acid-Adenylate Ester experimental NC1=NC=NC2=C1N=CN2[C@@H]1O[C@@H](CO[P@](O)(=O)O[P@@](O)(=O)NP(O)(O)=O)[C@H](O)[C@H]1O 0 1
MS3_00781 P78362 DB00173 Adenine approved NC1=C2NC=NC2=NC=N1 1 0
MS3_00781 P78362 DB02733 Purvalanol experimental [H][C@@](CO)(NC1=NC2=C(N=CN2C(C)C)C(NC2=CC=C(C(O)=O)C(Cl)=C2)=N1)C(C)C 1 1
MS3_00781 P78362 DB04395 Phosphoaminophosphonic Acid-Adenylate Ester experimental NC1=NC=NC2=C1N=CN2[C@@H]1O[C@@H](CO[P@](O)(=O)O[P@@](O)(=O)NP(O)(O)=O)[C@H](O)[C@H]1O 0 1
MS3_00785 P49368 DB04395 Phosphoaminophosphonic Acid-Adenylate Ester experimental NC1=NC=NC2=C1N=CN2[C@@H]1O[C@@H](CO[P@](O)(=O)O[P@@](O)(=O)NP(O)(O)=O)[C@H](O)[C@H]1O 0 1
MS3_00785 P49368 DB11638 Artenimol approved NA NA
MS3_00793 Q00536 DB07766 (2Z,3E)-2,3'-BIINDOLE-2',3(1H,1'H)-DIONE 3-{O-[(3R)-3,4-DIHYDROXYBUTYL]OXIME} experimental [H][C@](O)(CO)CCO\N=C1\C(\NC2=CC=CC=C\12)=C1\C(=O)NC2=C1C=CC=C2 1 0
MS3_00799 P98194 DB01373 Calcium approved [Ca] 1 0
MS3_00799 P98194 DB00228 Enflurane approved FC(F)OC(F)(F)C(F)Cl 1 0
MS3_00799 P98194 DB00753 Isoflurane approved FC(F)OC(Cl)C(F)(F)F 1 0
MS3_00799 P98194 DB01028 Methoxyflurane approved COC(F)(F)C(Cl)Cl 1 0
MS3_00799 P98194 DB01159 Halothane approved FC(F)(F)C(Cl)Br 1 0
MS3_00799 P98194 DB01189 Desflurane approved FC(F)OC(F)C(F)(F)F 1 0
MS3_00799 P98194 DB01236 Sevoflurane approved FCOC(C(F)(F)F)C(F)(F)F 1 0
MS3_00800 Q8TF76 DB07995 N-[2-(4-BROMOCINNAMYLAMINO)ETHYL]-5-ISOQUINOLINE SULFONAMIDE experimental BrC1=CC=C(\C=C\CNCCNS(=O)(=O)C2=CC=CC3=C2C=CN=C3)C=C1 1 1
MS3_00800 Q8TF76 DB08004 (2S)-2-{[3-(3-aminophenyl)imidazo[1,2-b]pyridazin-6-yl]amino}-3-methylbutan-1-ol experimental [H][C@](CO)(NC1=NN2C(C=C1)=NC=C2C1=CC(N)=CC=C1)C(C)C 1 0
MS3_00800 Q8TF76 DB04604 5-iodotubercidin experimental [H][C@]1(CO)O[C@@]([H])(N2C=C(I)C3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O 1 0
MS3_00800 Q8TF76 DB07698 3-(3-aminophenyl)-N-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-amine experimental NC1=CC=CC(=C1)C1=C2N=C(NC3=CC=CC(Cl)=C3)C=CN2N=C1 1 0
MS3_00804 Q05586 DB04896 Milnacipran approved CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1 1 0
MS3_00804 Q05586 DB01931 Dcka, 5,7-Dichlorokynurenic Acid experimental OC(=O)C1=NC2=CC(Cl)=CC(Cl)=C2C(O)=C1 1 0
MS3_00804 Q05586 DB09409 Magnesium acetate tetrahydrate approved O.O.O.O.[Mg++].CC([O-])=O.CC([O-])=O 1 0
MS3_00804 Q05586 DB00418 Secobarbital approved CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O 1 0
MS3_00804 Q05586 DB00142 Glutamic Acid approved N[C@@H](CCC(O)=O)C(O)=O 1 0
MS3_00804 Q05586 DB03929 D-Serine experimental N[C@H](CO)C(O)=O 1 0
MS3_00804 Q05586 DB04620 Cycloleucine experimental NC1(CCCC1)C(O)=O 1 0
MS3_00804 Q05586 DB05824 CNS-5161 investigational CSC1=CC(\N=C(/N)N(C)C2=CC(SC)=CC=C2)=C(Cl)C=C1 1 0
MS3_00804 Q05586 DB06151 Acetylcysteine approved CC(=O)N[C@@H](CS)C(O)=O 1 0
MS3_00804 Q05586 DB08838 Agmatine experimental NCCCCNC(N)=N 1 0
MS3_00804 Q05586 DB06738 Ketobemidone approved CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1 1 0
MS3_00804 Q05586 DB00996 Gabapentin approved NCC1(CC(O)=O)CCCCC1 1 0
MS3_00804 Q05586 DB09481 Magnesium carbonate approved [Mg++].[O-]C([O-])=O 1 0
MS3_00804 Q05586 DB08954 Ifenprodil approved CC(C(O)C1=CC=C(O)C=C1)N1CCC(CC2=CC=CC=C2)CC1 1 0
MS3_00804 Q05586 DB00454 Pethidine approved CCOC(=O)C1(CCN(C)CC1)C1=CC=CC=C1 1 0
MS3_00804 Q05586 DB01174 Phenobarbital approved CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1 1 0
MS3_00804 Q05586 DB13146 Fluciclovine (18F) approved N[C@]1(C[C@H]([18F])C1)C(O)=O 1 0
MS3_00804 Q05586 DB00659 Acamprosate approved CC(=O)NCCCS(O)(=O)=O 1 0
MS3_00804 Q05586 DB00289 Atomoxetine approved CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1 1 0
MS3_00804 Q05586 DB01043 Memantine approved CC12CC3CC(C)(C1)CC(N)(C3)C2 1 0
MS3_00804 Q05586 DB01708 Prasterone approved [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@]([H])(O)CC[C@]12C 1 0
MS3_00804 Q05586 DB01173 Orphenadrine approved CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C 1 0
MS3_00804 Q05586 DB06741 Gavestinel investigational OC(=O)C1=C(\C=C\C(=O)NC2=CC=CC=C2)C2=C(Cl)C=C(Cl)C=C2N1 1 0
MS3_00804 Q05586 DB00312 Pentobarbital approved CCCC(C)C1(CC)C(=O)NC(=O)NC1=O 1 0
MS3_00805 Q8TD30 DB00160 L-Alanine approved C[C@H](N)C(O)=O 1 0
MS3_00805 Q8TD30 DB00780 Phenelzine approved NNCCC1=CC=CC=C1 1 0
MS3_00805 Q8TD30 DB00114 Pyridoxal Phosphate approved CC1=NC=C(COP(O)(O)=O)C(C=O)=C1O 1 0
MS3_00805 Q8TD30 DB00142 Glutamic Acid approved N[C@@H](CCC(O)=O)C(O)=O 1 0
MS3_00810 Q8IWU9 DB12095 Telotristat approved CC1=NN(C=C1)C1=CC(Cl)=CC=C1[C@@H](OC1=NC(N)=NC(=C1)C1=CC=C(C[C@H](N)C(O)=O)C=C1)C(F)(F)F 0 1
MS3_00821 Q08209 DB08231 Myristic acid experimental CCCCCCCCCCCCCC(O)=O 0 0
MS3_00840 P61927 DB04602 PUROMYCIN AMINONUCLEOSIDE-5'-MONOPHOSPHATE experimental CN(C)C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](N)[C@H]1O 1 0
MS3_00840 P61927 DB04805 Virginiamycin S1 experimental [H][C@@]12CCCN1C(=O)[C@@H](CC)NC(=O)[C@@H](NC(=O)C1=NC=CC=C1O)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@]1([H])CC(=O)CCN1C(=O)[C@]([H])(CC1=CC=CC=C1)N(C)C2=O)C1=CC=CC=C1 0 1
MS3_00840 P61927 DB07374 Anisomycin experimental [H][C@]1(O)CN[C@]([H])(CC2=CC=C(OC)C=C2)[C@]1([H])OC(C)=O 1 0
MS3_00840 P61927 DB08437 Puromycin experimental [H][C@](N)(CC1=CC=C(OC)C=C1)C(=O)N[C@]1([H])[C@@]([H])(CO)O[C@@]([H])(N2C=NC3=C(N=CN=C23)N(C)C)[C@]1([H])O 1 1
MS3_00840 P61927 DB02494 Alpha-Hydroxy-Beta-Phenyl-Propionic Acid experimental [H][C@](O)(CC1=CC=CC=C1)C(O)=O 1 0
MS3_00844 O60931 DB00138 Cystine approved N[C@@H](CSSC[C@H](N)C(O)=O)C(O)=O 1 0
MS3_00850 P78368 DB03083 IC261 experimental COC1=CC(OC)=C(\C=C2\C(=O)NC3=CC=CC=C23)C(OC)=C1 1 0
MS3_00850 P78368 DB03693 N-(2-Aminoethyl)-5-Chloroisoquinoline-8-Sulfonamide experimental NCCNS(=O)(=O)C1=CC=C(Cl)C2=C1C=NC=C2 1 0
MS3_00850 P78368 DB04604 5-iodotubercidin experimental [H][C@]1(CO)O[C@@]([H])(N2C=C(I)C3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O 1 0
MS3_00852 P21333 DB11638 Artenimol approved NA NA
MS3_00853 P11168 DB00428 Streptozocin approved CN(N=O)C(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O 1 0
MS3_00855 P61024 DB00472 Fluoxetine approved CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1 1 0
MS3_00855 P61024 DB02681 Meta Vanadate experimental [O-][V](=O)[O+]([V](=O)O[V](=O)(=O)O[V](=O)(=O)[O+]([V]([O-])=O)[V](=O)(=O)=O)[V](=O)(=O)=O 0 0
MS3_00862 P32119 DB02153 3-Sulfinoalanine experimental N[C@@H](C[S@@](O)=O)C(O)=O 1 0
MS3_00862 P32119 DB04048 N-Carbamoyl-Alanine experimental C[C@@H](NC(N)=O)C(O)=O 1 0
MS3_00862 P32119 DB09130 Copper approved [Cu] 1 0
MS3_00867 P13051 DB06990 4-[(1E,7E)-8-(2,6-DIOXO-1,2,3,6-TETRAHYDROPYRIMIDIN-4-YL)-3,6-DIOXA-2,7-DIAZAOCTA-1,7-DIEN-1-YL]BENZOIC ACID experimental OC(=O)C1=CC=C(\C=N\OCCO\N=C\C2=CC(=O)NC(=O)N2)C=C1 1 0
MS3_00867 P13051 DB07116 1-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-4-METHYL-1H-INDOLE experimental [H][C@]1(O)C[C@@]([H])(O[C@]1([H])COP(O)(O)=O)N1C=CC2=C(C)C=CC=C12 1 0
MS3_00867 P13051 DB07760 3-[(1E,7E)-8-(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-3,6-dioxa-2,7-diazaocta-1,7-dien-1-yl]benzoic acid experimental OC(=O)C1=CC=CC(\C=N\OCCO\N=C\C2=CC(=O)NC(=O)N2)=C1 1 0
MS3_00874 P32019 DB03158 D-Myo-Inositol-1,4-Bisphosphate experimental O[C@H]1[C@@H](O)[C@@H](OP(O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1OP(O)(O)=O 0 0
MS3_00876 P35243 DB08231 Myristic acid experimental CCCCCCCCCCCCCC(O)=O 0 0
MS3_00892 Q13838 DB02325 Isopropyl Alcohol approved CC(C)O 1 0
MS3_00900 Q16774 DB01972 Guanosine-5'-Monophosphate experimental NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N1 0 0
MS3_00915 P37058 DB00157 NADH approved NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C(N)N=CN=C23)[C@@H](O)[C@H]1O 0 1
MS3_00921 P37058 DB00157 NADH approved NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C(N)N=CN=C23)[C@@H](O)[C@H]1O 0 1
MS3_00924 P37058 DB00157 NADH approved NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C(N)N=CN=C23)[C@@H](O)[C@H]1O 0 1
MS3_00928 Q12756 DB03909 Adenosine-5'-[Beta, Gamma-Methylene]Triphosphate experimental [H][C@]1(COP(O)(=O)OP(O)(=O)CP(O)(O)=O)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O 0 1
MS3_00928 Q12756 DB04395 Phosphoaminophosphonic Acid-Adenylate Ester experimental NC1=NC=NC2=C1N=CN2[C@@H]1O[C@@H](CO[P@](O)(=O)O[P@@](O)(=O)NP(O)(O)=O)[C@H](O)[C@H]1O 0 1
MS3_00929 O94768 DB04216 Quercetin experimental OC1=CC2=C(C(O)=C1)C(=O)C(O)=C(O2)C1=CC=C(O)C(O)=C1 1 0
MS3_00950 Q8TCG2 DB02709 Resveratrol approved OC1=CC=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1 1 0
MS3_00955 Q9UL51 DB02315 Cyclic Guanosine Monophosphate experimental NC1=NC2=C(N=CN2[C@@H]2O[C@@H]3COP(O)(=O)O[C@H]3[C@H]2O)C(=O)N1 1 0
MS3_00955 Q9UL51 DB02527 Cyclic Adenosine Monophosphate experimental NC1=NC=NC2=C1N=CN2[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O 1 0
MS3_00960 Q15796 DB04522 Dexfosfoserine experimental N[C@@H](COP(O)(O)=O)C(O)=O 1 0
MS3_00970 Q9UL51 DB02315 Cyclic Guanosine Monophosphate experimental NC1=NC2=C(N=CN2[C@@H]2O[C@@H]3COP(O)(=O)O[C@H]3[C@H]2O)C(=O)N1 1 0
MS3_00970 Q9UL51 DB02527 Cyclic Adenosine Monophosphate experimental NC1=NC=NC2=C1N=CN2[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O 1 0
MS3_00971 Q92736 DB09085 Tetracaine approved CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C 1 0
MS3_00982 Q15428 DB09130 Copper approved [Cu] 1 0
MS3_00993 O60264 DB02379 Beta-D-Glucose experimental OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O 1 0
MS3_00993 O60264 DB02670 4-Deoxy-Alpha-D-Glucose experimental [H][C@]1(O)C[C@@]([H])(CO)O[C@]([H])(O)[C@]1([H])O 1 0
MS3_00994 P21817 DB04786 Suramin approved CC1=C(NC(=O)C2=CC(NC(=O)NC3=CC=CC(=C3)C(=O)NC3=C(C)C=CC(=C3)C(=O)NC3=C4C(C=C(C=C4S(O)(=O)=O)S(O)(=O)=O)=C(C=C3)S(O)(=O)=O)=CC=C2)C=C(C=C1)C(=O)NC1=C2C(C=C(C=C2S(O)(=O)=O)S(O)(=O)=O)=C(C=C1)S(O)(=O)=O 0 1
MS3_00994 P21817 DB09085 Tetracaine approved CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C 1 0
MS3_00994 P21817 DB00201 Caffeine approved CN1C=NC2=C1C(=O)N(C)C(=O)N2C 1 0
MS3_00994 P21817 DB01219 Dantrolene approved [O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O 1 0
MS3_00995 P05154 DB05413 Tifuvirtide investigational CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(C)=O)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O 0 1
MS3_01015 Q9ULB1 DB11093 Calcium Citrate approved [Ca++].[Ca++].[Ca++].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.OC(CC([O-])=O)(CC([O-])=O)C([O-])=O 1 0
MS3_01015 Q9ULB1 DB11348 Calcium Phosphate approved [Ca++].[Ca++].[Ca++].[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O 1 0
MS3_01030 P36897 DB03921 4-(3-Pyridin-2-Yl-1h-Pyrazol-4-Yl)Quinoline experimental N1C=C(C(=N1)C1=NC=CC=C1)C1=C2C=CC=CC2=NC=C1 1 0
MS3_01030 P36897 DB04434 Naphthyridine Inhibitor experimental CC1=CC=CC(=N1)C1=C(CNN1)C1=CC=C2N=CC=CC2=N1 1 0
MS3_01030 P36897 DB04480 3-(4-Fluorophenyl)-2-(6-Methylpyridin-2-Yl)-5,6-Dihydro-4h-Pyrrolo[1,2-B]Pyrazole experimental CC1=NC(=CC=C1)C1=NN2CCCC2=C1C1=CC=C(F)C=C1 1 0
MS3_01030 P36897 DB07152 N-[4-(5-fluoro-6-methylpyridin-2-yl)-5-quinoxalin-6-yl-1H-imidazol-2-yl]acetamide experimental CC(=O)NC1=NC(=C(N1)C1=CC=C2N=CC=NC2=C1)C1=NC(C)=C(F)C=C1 1 0
MS3_01030 P36897 DB07267 2-(6-methylpyridin-2-yl)-N-pyridin-4-ylquinazolin-4-amine experimental CC1=CC=CC(=N1)C1=NC(NC2=CC=NC=C2)=C2C=CC=CC2=N1 1 0
MS3_01030 P36897 DB08450 N-1H-indazol-5-yl-2-(6-methylpyridin-2-yl)quinazolin-4-amine experimental CC1=CC=CC(=N1)C1=NC(NC2=CC=C3NN=CC3=C2)=C2C=CC=CC2=N1 1 0
MS3_01031 P19113 DB00114 Pyridoxal Phosphate approved CC1=NC=C(COP(O)(O)=O)C(C=O)=C1O 1 0
MS3_01031 P19113 DB00117 Histidine approved N[C@@H](CC1=CN=CN1)C(O)=O 1 0
MS3_01066 P35368 DB00800 Fenoldopam approved OC1=CC=C(C=C1)C1CNCCC2=C(Cl)C(O)=C(O)C=C12 1 0
MS3_01066 P35368 DB00590 Doxazosin approved COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1 1 0
MS3_01066 P35368 DB00908 Quinidine approved [H][C@@]12CCN(C[C@@H]1C=C)[C@]([H])(C2)[C@@H](O)C1=C2C=C(OC)C=CC2=NC=C1 1 0
MS3_01066 P35368 DB00622 Nicardipine approved COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1 1 1
MS3_01066 P35368 DB00925 Phenoxybenzamine approved CC(COC1=CC=CC=C1)N(CCCl)CC1=CC=CC=C1 1 0
MS3_01066 P35368 DB00935 Oxymetazoline approved CC1=CC(=C(O)C(C)=C1CC1=NCCN1)C(C)(C)C 1 0
MS3_01066 P35368 DB01136 Carvedilol approved COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2 1 1
MS3_01066 P35368 DB06694 Xylometazoline approved CC1=CC(=CC(C)=C1CC1=NCCN1)C(C)(C)C 1 0
MS3_01066 P35368 DB01142 Doxepin approved [H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12 1 0
MS3_01066 P35368 DB00246 Ziprasidone approved ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1 1 0
MS3_01066 P35368 DB01622 Thioproperazine approved CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCN(C)CC2)C=C1 1 0
MS3_01066 P35368 DB09203 Synephrine experimental CNCC(O)C1=CC=C(O)C=C1 1 0
MS3_01066 P35368 DB01149 Nefazodone approved CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1 1 1
MS3_01066 P35368 DB09128 Brexpiprazole approved O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1 1 1
MS3_01066 P35368 DB00248 Cabergoline approved [H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC 1 1
MS3_01066 P35368 DB13025 Tiapride approved CCN(CC)CCN=C(O)C1=C(OC)C=CC(=C1)S(C)(=O)=O 1 0
MS3_01066 P35368 DB09202 Cirazoline experimental [H]N1CCN=C1COC1=CC=CC=C1C1CC1 1 0
MS3_01066 P35368 DB00706 Tamsulosin approved CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O 1 0
MS3_01066 P35368 DB00298 Dapiprazole approved CC1=CC=CC=C1N1CCN(CCC2=NN=C3CCCCN23)CC1 1 0
MS3_01066 P35368 DB00723 Methoxamine approved COC1=CC(C(O)C(C)N)=C(OC)C=C1 1 0
MS3_01066 P35368 DB00182 Amphetamine approved CC(N)CC1=CC=CC=C1 1 0
MS3_01066 P35368 DB01200 Bromocriptine approved [H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C 0 0
MS3_01066 P35368 DB00321 Amitriptyline approved CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12 1 0
MS3_01066 P35368 DB00726 Trimipramine approved CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12 1 0
MS3_01066 P35368 DB01224 Quetiapine approved OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12 1 0
MS3_01066 P35368 DB00734 Risperidone approved CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1 1 0
MS3_01066 P35368 DB01238 Aripiprazole approved ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl 1 1
MS3_01066 P35368 DB00388 Phenylephrine approved CNC[C@H](O)C1=CC(O)=CC=C1 1 0
MS3_01066 P35368 DB01151 Desipramine approved CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12 1 0
MS3_01066 P35368 DB00745 Modafinil approved NC(=O)CS(=O)C(C1=CC=CC=C1)C1=CC=CC=C1 1 0
MS3_01066 P35368 DB00408 Loxapine approved CN1CCN(CC1)C1=NC2=CC=CC=C2OC2=C1C=C(Cl)C=C2 1 0
MS3_01066 P35368 DB06148 Mianserin approved CN1CCN2C(C1)C1=CC=CC=C1CC1=CC=CC=C21 1 0
MS3_01066 P35368 DB01255 Lisdexamfetamine approved C[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CCCCN 1 0
MS3_01066 P35368 DB00420 Promazine approved CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12 1 0
MS3_01066 P35368 DB08922 Perospirone approved [H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O 1 1
MS3_01066 P35368 DB01267 Paliperidone approved CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1 1 0
MS3_01066 P35368 DB00457 Prazosin approved COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1=CC=CO1 1 0
MS3_01066 P35368 DB09167 Dosulepin approved CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12 1 0
MS3_01066 P35368 DB00458 Imipramine approved CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12 1 0
MS3_01066 P35368 DB00477 Chlorpromazine approved CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2 1 0
MS3_01066 P35368 DB00540 Nortriptyline approved CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12 1 0
MS3_01066 P35368 DB00777 Propiomazine approved CCC(=O)C1=CC2=C(SC3=CC=CC=C3N2CC(C)N(C)C)C=C1 1 0
MS3_01066 P35368 DB00575 Clonidine approved ClC1=CC=CC(Cl)=C1NC1=NCCN1 1 0
MS3_01066 P35368 DB04855 Dronedarone approved CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2 0 1
MS3_01066 P35368 DB01162 Terazosin approved COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1CCCO1 1 0
MS3_01066 P35368 DB05469 R450 investigational NA NA
MS3_01066 P35368 DB01186 Pergolide approved [H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@@H](CSC)CN2CCC 1 0
MS3_01066 P35368 DB05492 Epicept NP-1 investigational CC1=CC(=C(NCCCN)C=C1)[N+]([O-])=O 1 0
MS3_01066 P35368 DB06144 Sertindole approved FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2 1 0
MS3_01066 P35368 DB06207 Silodosin approved C[C@H](CC1=CC2=C(N(CCCO)CC2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F 1 1
MS3_01066 P35368 DB01365 Mephentermine approved CNC(C)(C)CC1=CC=CC=C1 1 0
MS3_01066 P35368 DB06262 Droxidopa approved N[C@@H]([C@H](O)C1=CC(O)=C(O)C=C1)C(O)=O 1 0
MS3_01066 P35368 DB00334 Olanzapine approved CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2 1 0
MS3_01066 P35368 DB00211 Midodrine approved COC1=CC(C(O)CNC(=O)CN)=C(OC)C=C1 1 0
MS3_01066 P35368 DB00346 Alfuzosin approved COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N(C)CCCNC(=O)C1CCCO1 1 1
MS3_01066 P35368 DB09194 Etoperidone withdrawn CCN1C(=O)N(CCCN2CCN(CC2)C2=CC=CC(Cl)=C2)N=C1CC 1 1
MS3_01066 P35368 DB00363 Clozapine approved CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12 1 0
MS3_01066 P35368 DB00368 Norepinephrine approved NC[C@H](O)C1=CC(O)=C(O)C=C1 1 0
MS3_01066 P35368 DB00661 Verapamil approved COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1 0 0
MS3_01066 P35368 DB00668 Epinephrine approved CNC[C@H](O)C1=CC(O)=C(O)C=C1 1 0
MS3_01066 P35368 DB01403 Methotrimeprazine approved COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1 1 0
MS3_01066 P35368 DB00679 Thioridazine approved CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1 0 0
MS3_01066 P35368 DB01576 Dextroamphetamine approved C[C@H](N)CC1=CC=CC=C1 1 0
MS3_01066 P35368 DB00692 Phentolamine approved CC1=CC=C(C=C1)N(CC1=NCCN1)C1=CC(O)=CC=C1 1 0
MS3_01066 P35368 DB00370 Mirtazapine approved CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1 1 0
MS3_01066 P35368 DB00696 Ergotamine approved [H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O 0 0
MS3_01066 P35368 DB01579 Phendimetrazine approved C[C@H]1[C@@H](OCCN1C)C1=CC=CC=C1 1 0
MS3_01066 P35368 DB01608 Propericiazine approved OC1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C#N)CC1 1 0
MS3_01066 P35368 DB00543 Amoxapine approved ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1 1 0
MS3_01066 P35368 DB01614 Acepromazine approved CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O 1 0
MS3_01066 P35368 DB00598 Labetalol approved CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1 1 0
MS3_01066 P35368 DB00934 Maprotiline approved CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21 1 0
MS3_01066 P35368 DB01049 Ergoloid mesylate approved NA NA
MS3_01073 P03951 DB07077 (R)-1-(4-(4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL)PHENYL)GUANIDINE experimental [H][C@@]1(CO)COB(O1)C1=CC=C(NC(N)=N)C=C1 1 0
MS3_01073 P03951 DB07212 N-(7-CARBAMIMIDOYL-NAPHTHALEN-1-YL)-3-HYDROXY-2-METHYL-BENZAMIDE experimental CC1=C(O)C=CC=C1C(=O)NC1=C2C=C(C=CC2=CC=C1)C(N)=N 1 0
MS3_01073 P03951 DB07299 4-METHYL-PENTANOIC ACID {1-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYLCARBAMOYL]-2-METHYL-PROPYL}-AMIDE experimental [H][C@@](CCCNC(N)N)(NC(=O)[C@@]([H])(NC(=O)CCC(C)C)C(C)C)C(=O)C1=NC=CS1 1 0
MS3_01073 P03951 DB07887 (R)-1-(4-(4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL)BENZYL)GUANIDINE experimental [H][C@@]1(CO)COB(O1)C1=CC=C(CNC(N)=N)C=C1 1 0
MS3_01073 P03951 DB07022 3-Hydroxypropyl 3-[(7-carbamimidoyl-1-naphthyl)carbamoyl]benzenesulfonate experimental NC(=N)C1=CC2=C(NC(=O)C3=CC=CC(=C3)S(=O)(=O)OCCCO)C=CC=C2C=C1 1 1
MS3_01073 P03951 DB07023 (1R)-2-{[AMINO(IMINO)METHYL]AMINO}-1-{4-[(4R)-4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL]PHENYL}ETHYL NICOTINATE experimental [H][C@@](CNC(N)=N)(OC(=O)C1=CC=CN=C1)C1=CC=C(C=C1)B1OC[C@@]([H])(CO)O1 1 1
MS3_01073 P03951 DB07071 (R)-1-(4-(4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL)PHENETHYL)GUANIDINE experimental [H][C@@]1(CO)COB(O1)C1=CC=C(CCNC(N)=N)C=C1 1 0
MS3_01073 P03951 DB07074 6-CARBAMIMIDOYL-4-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-NAPHTHALENE-2-CARBOXYLIC ACID METHYL ESTER experimental COC(=O)C1=CC2=CC=C(C=C2C(NC(=O)C2=CC=CC(O)=C2C)=C1)C(N)=N 1 0
MS3_01079 P60709 DB04216 Quercetin experimental OC1=CC2=C(C(O)=C1)C(=O)C(O)=C(O2)C1=CC=C(O)C(O)=C1 1 0
MS3_01079 P60709 DB12695 Phenethyl Isothiocyanate investigational S=C=NCCC1=CC=CC=C1 1 0
MS3_01083 Q92952 DB01110 Miconazole approved ClC1=CC(Cl)=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1 0 1
MS3_01083 Q92952 DB00721 Procaine approved CCN(CC)CCOC(=O)C1=CC=C(N)C=C1 1 0
MS3_01083 Q92952 DB09089 Trimebutine approved CCC(COC(=O)C1=CC(OC)=C(OC)C(OC)=C1)(N(C)C)C1=CC=CC=C1 1 0
MS3_01085 Q8WTV0 DB00144 Phosphatidyl serine approved CCCC(=O)O[C@H](COC(=O)CC)COP(O)(=O)OC[C@H](N)C(O)=O 1 0
MS3_01095 P27824 DB11093 Calcium Citrate approved [Ca++].[Ca++].[Ca++].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.OC(CC([O-])=O)(CC([O-])=O)C([O-])=O 1 0
MS3_01095 P27824 DB11348 Calcium Phosphate approved [Ca++].[Ca++].[Ca++].[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O 1 0
MS3_01101 P35367 DB00748 Carbinoxamine approved CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1 1 0
MS3_01101 P35367 DB00455 Loratadine approved CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2 1 0
MS3_01101 P35367 DB00751 Epinastine approved NC1=NCC2N1C1=CC=CC=C1CC1=CC=CC=C21 1 0
MS3_01101 P35367 DB00458 Imipramine approved CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12 1 0
MS3_01101 P35367 DB00767 Benzquinamide withdrawn CCN(CC)C(=O)C1CN2CCC3=CC(OC)=C(OC)C=C3C2CC1OC(C)=O 1 1
MS3_01101 P35367 DB00768 Olopatadine approved CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2 1 0
MS3_01101 P35367 DB00777 Propiomazine approved CCC(=O)C1=CC2=C(SC3=CC=CC=C3N2CC(C)N(C)C)C=C1 1 0
MS3_01101 P35367 DB01176 Cyclizine approved CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1 1 0
MS3_01101 P35367 DB00792 Tripelennamine approved CN(C)CCN(CC1=CC=CC=C1)C1=CC=CC=N1 1 0
MS3_01101 P35367 DB00245 Benzatropine approved [H][C@]12CC[C@]([H])(C[C@@]([H])(C1)OC(C1=CC=CC=C1)C1=CC=CC=C1)N2C 1 0
MS3_01101 P35367 DB01106 Levocabastine approved C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)[C@H]1CC[C@](CC1)(C#N)C1=CC=C(F)C=C1 1 0
MS3_01101 P35367 DB04890 Bepotastine approved OC(=O)CCCN1CCC(CC1)OC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1 1 1
MS3_01101 P35367 DB00797 Tolazoline approved C(C1=NCCN1)C1=CC=CC=C1 1 0
MS3_01101 P35367 DB01224 Quetiapine approved OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12 1 0
MS3_01101 P35367 DB00246 Ziprasidone approved ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1 1 0
MS3_01101 P35367 DB04905 Tesmilifene investigational CCN(CC)CCOC1=CC=C(CC2=CC=CC=C2)C=C1 1 0
MS3_01101 P35367 DB01237 Bromodiphenhydramine approved CN(C)CCOC(C1=CC=CC=C1)C1=CC=C(Br)C=C1 1 0
MS3_01101 P35367 DB05492 Epicept NP-1 investigational CC1=CC(=C(NCCCN)C=C1)[N+]([O-])=O 1 0
MS3_01101 P35367 DB00283 Clemastine approved CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1 1 1
MS3_01101 P35367 DB08936 Chlorcyclizine approved CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1 1 0
MS3_01101 P35367 DB04946 Iloperidone approved COC1=C(OCCCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C=CC(=C1)C(C)=O 1 1
MS3_01101 P35367 DB06016 Cariprazine approved CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)C2=C(Cl)C(Cl)=CC=C2)CC1 1 0
MS3_01101 P35367 DB00321 Amitriptyline approved CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12 1 0
MS3_01101 P35367 DB09016 Butriptyline approved 0 0
MS3_01101 P35367 DB09167 Dosulepin approved CN(C)CC\C=C1/C2=CC=CC=C2CSC2=CC=CC=C12 1 0
MS3_01101 P35367 DB09194 Etoperidone withdrawn CCN1C(=O)N(CCCN2CCN(CC2)C2=CC=CC(Cl)=C2)N=C1CC 1 1
MS3_01101 P35367 DB09488 Acrivastine approved [H]\C(CN1CCCC1)=C(\C1=CC=C(C)C=C1)C1=CC=CC(=N1)C(\[H])=C(/[H])C(O)=O 1 1
MS3_01101 P35367 DB00363 Clozapine approved CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12 1 0
MS3_01101 P35367 DB00934 Maprotiline approved CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21 1 0
MS3_01101 P35367 DB13025 Tiapride approved CCN(CC)CCN=C(O)C1=C(OC)C=CC(=C1)S(C)(=O)=O 1 0
MS3_01101 P35367 DB00366 Doxylamine approved CN(C)CCOC(C)(C1=CC=CC=C1)C1=CC=CC=N1 1 0
MS3_01101 P35367 DB00726 Trimipramine approved CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12 1 0
MS3_01101 P35367 DB09555 Dexchlorpheniramine maleate approved OC(=O)\C=C/C(O)=O.CN(C)CC[C@@H](C1=CC=C(Cl)C=C1)C1=CC=CC=N1 1 0
MS3_01101 P35367 DB00370 Mirtazapine approved CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1 1 0
MS3_01101 P35367 DB00950 Fexofenadine approved CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1 0 1
MS3_01101 P35367 DB11591 Bilastine approved CCOCCN1C(=NC2=CC=CC=C12)C1CCN(CCC2=CC=C(C=C2)C(C)(C)C(O)=O)CC1 1 1
MS3_01101 P35367 DB00405 Dexbrompheniramine approved CN(C)CC[C@@H](C1=CC=C(Br)C=C1)C1=CC=CC=N1 1 0
MS3_01101 P35367 DB00734 Risperidone approved CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1 1 0
MS3_01101 P35367 DB00408 Loxapine approved CN1CCN(CC1)C1=NC2=CC=CC=C2OC2=C1C=C(Cl)C=C2 1 0
MS3_01101 P35367 DB00967 Desloratadine approved ClC1=CC2=C(C=C1)C(=C1CCNCC1)C1=C(CC2)C=CC=N1 1 0
MS3_01101 P35367 DB00420 Promazine approved CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12 1 0
MS3_01101 P35367 DB00972 Azelastine approved CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O 1 0
MS3_01101 P35367 DB00427 Triprolidine approved CC1=CC=C(C=C1)C(=C/CN1CCCC1)\C1=CC=CC=N1 1 0
MS3_01101 P35367 DB00985 Dimenhydrinate approved CN1C2=C([N-]C(Cl)=N2)C(=O)N(C)C1=O.C[NH+](C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1 1 1
MS3_01101 P35367 DB00737 Meclizine approved CC1=CC(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=CC=C1 0 0
MS3_01101 P35367 DB06216 Asenapine approved OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1 1 0
MS3_01101 P35367 DB01069 Promethazine approved CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C 1 0
MS3_01101 P35367 DB00434 Cyproheptadine approved CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=CC=CC=C12 1 0
MS3_01101 P35367 DB01624 Zuclopenthixol approved OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1 1 0
MS3_01101 P35367 DB01238 Aripiprazole approved ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl 1 1
MS3_01101 P35367 DB06282 Levocetirizine approved OC(=O)COCCN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1 1 1
MS3_01101 P35367 DB01071 Mequitazine approved C(C1CN2CCC1CC2)N1C2=CC=CC=C2SC2=CC=CC=C12 1 0
MS3_01101 P35367 DB04837 Clofedanol approved CN(C)CCC(O)(C1=CC=CC=C1)C1=CC=CC=C1Cl 1 0
MS3_01101 P35367 DB06678 Esmirtazapine investigational [H][C@]12CN(C)CCN1C1=C(CC3=CC=CC=C23)C=CC=N1 1 0
MS3_01101 P35367 DB06691 Mepyramine approved COC1=CC=C(CN(CCN(C)C)C2=NC=CC=C2)C=C1 1 0
MS3_01101 P35367 DB06698 Betahistine approved CNCCC1=CC=CC=N1 1 0
MS3_01101 P35367 DB06766 Alcaftadine approved CN1CCC(CC1)=C1C2=NC=C(C=O)N2CCC2=CC=CC=C12 1 0
MS3_01101 P35367 DB08799 Antazoline approved C(N(CC1=CC=CC=C1)C1=CC=CC=C1)C1=NCCN1 1 0
MS3_01101 P35367 DB08800 Chloropyramine approved CN(C)CCN(CC1=CC=C(Cl)C=C1)C1=CC=CC=N1 1 0
MS3_01101 P35367 DB08801 Dimetindene approved CC(C1=C(CCN(C)C)CC2=CC=CC=C12)C1=CC=CC=N1 1 0
MS3_01101 P35367 DB01114 Chlorphenamine approved CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1 1 0
MS3_01101 P35367 DB00835 Brompheniramine approved CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1 1 0
MS3_01101 P35367 DB01142 Doxepin approved [H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12 1 0
MS3_01101 P35367 DB00902 Methdilazine approved CN1CCC(CN2C3=CC=CC=C3SC3=CC=CC=C23)C1 1 0
MS3_01101 P35367 DB01146 Diphenylpyraline approved CN1CCC(CC1)OC(C1=CC=CC=C1)C1=CC=CC=C1 1 0
MS3_01101 P35367 DB01151 Desipramine approved CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12 1 0
MS3_01101 P35367 DB01173 Orphenadrine approved CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C 1 0
MS3_01101 P35367 DB05079 HY10275 investigational NA NA
MS3_01101 P35367 DB01175 Escitalopram approved CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1 1 0
MS3_01101 P35367 DB00334 Olanzapine approved CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2 1 0
MS3_01101 P35367 DB00215 Citalopram approved CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1 1 0
MS3_01101 P35367 DB05080 OBE101 investigational NA NA
MS3_01101 P35367 DB04841 Flunarizine approved FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1 0 1
MS3_01101 P35367 DB00341 Cetirizine approved OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1 1 1
MS3_01101 P35367 DB05345 SO-101 investigational NA NA
MS3_01101 P35367 DB00342 Terfenadine withdrawn CC(C)(C)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1 0 1
MS3_01101 P35367 DB08802 Isothipendyl approved CC(CN1C2=CC=CC=C2SC2=C1N=CC=C2)N(C)C 1 0
MS3_01101 P35367 DB11614 Rupatadine approved CC1=CC(CN2CCC(CC2)=C2C3=CC=C(Cl)C=C3CCC3=C2N=CC=C3)=CN=C1 0 0
MS3_01101 P35367 DB05381 Histamine approved NCCC1=CNC=N1 1 0
MS3_01101 P35367 DB00477 Chlorpromazine approved CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2 1 0
MS3_01101 P35367 DB00354 Buclizine approved CC(C)(C)C1=CC=C(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)C=C1 0 1
MS3_01101 P35367 DB00540 Nortriptyline approved CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12 1 0
MS3_01101 P35367 DB08922 Perospirone approved [H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O 1 1
MS3_01101 P35367 DB00543 Amoxapine approved ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1 1 0
MS3_01101 P35367 DB00557 Hydroxyzine approved OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1 1 1
MS3_01101 P35367 DB00568 Cinnarizine approved C(C=CC1=CC=CC=C1)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1 0 1
MS3_01101 P35367 DB00637 Astemizole approved COC1=CC=C(CCN2CCC(CC2)NC2=NC3=CC=CC=C3N2CC2=CC=C(F)C=C2)C=C1 0 1
MS3_01101 P35367 DB01239 Chlorprothixene approved [H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2 0 0
MS3_01101 P35367 DB00656 Trazodone approved ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1 1 0
MS3_01101 P35367 DB01075 Diphenhydramine approved CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1 1 0
MS3_01101 P35367 DB00920 Ketotifen approved CN1CCC(CC1)=C1C2=C(SC=C2)C(=O)CC2=CC=CC=C12 1 0
MS3_01101 P35367 DB01246 Alimemazine approved CC(CN(C)C)CN1C2=CC=CC=C2SC2=CC=CC=C12 1 0
MS3_01101 P35367 DB00719 Azatadine approved CN1CCC(CC1)=C1C2=CC=CC=C2CCC2=C1N=CC=C2 1 0
MS3_01101 P35367 DB01084 Emedastine approved CCOCCN1C(=NC2=CC=CC=C12)N1CCCN(C)CC1 1 0
MS3_01101 P35367 DB01267 Paliperidone approved CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1 1 0
MS3_01101 P35367 DB01403 Methotrimeprazine approved COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1 1 0
MS3_01101 P35367 DB01615 Aceprometazine approved CC(CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O)N(C)C 1 0
MS3_01101 P35367 DB01619 Phenindamine approved CN1CCC2=C(C1)C(C1=CC=CC=C21)C1=CC=CC=C1 1 0
MS3_01101 P35367 DB06148 Mianserin approved CN1CCN2C(C1)C1=CC=CC=C1CC1=CC=CC=C21 1 0
MS3_01101 P35367 DB01620 Pheniramine approved CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=N1 1 0
MS3_01104 P22626 DB09130 Copper approved [Cu] 1 0
MS3_01104 P22626 DB11638 Artenimol approved NA NA
MS3_01108 P14416 DB00777 Propiomazine approved CCC(=O)C1=CC2=C(SC3=CC=CC=C3N2CC(C)N(C)C)C=C1 1 0
MS3_01108 P14416 DB00490 Buspirone approved O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1 1 1
MS3_01108 P14416 DB00805 Minaprine approved CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1 1 0
MS3_01108 P14416 DB00502 Haloperidol approved OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1 1 1
MS3_01108 P14416 DB00831 Trifluoperazine approved CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1 1 0
MS3_01108 P14416 DB00850 Perphenazine approved OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1 1 1
MS3_01108 P14416 DB00875 Flupentixol approved [H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F 1 1
MS3_01108 P14416 DB01267 Paliperidone approved CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1 1 0
MS3_01108 P14416 DB00915 Amantadine approved NC12CC3CC(CC(C3)C1)C2 1 0
MS3_01108 P14416 DB00246 Ziprasidone approved ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1 1 0
MS3_01108 P14416 DB01200 Bromocriptine approved [H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C 0 0
MS3_01108 P14416 DB04857 Brasofensine investigational [H][C@@]12CC[C@@]([H])(N1C)[C@]([H])(\C=N\OC)[C@H](C2)C1=CC(Cl)=C(Cl)C=C1 1 0
MS3_01108 P14416 DB00933 Mesoridazine approved CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)=O 1 0
MS3_01108 P14416 DB01392 Yohimbine approved [H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2 1 0
MS3_01108 P14416 DB00248 Cabergoline approved [H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC 1 1
MS3_01108 P14416 DB04888 Bifeprunox investigational O=C1NC2=C(O1)C(=CC=C2)N1CCN(CC2=CC(=CC=C2)C2=CC=CC=C2)CC1 1 0
MS3_01108 P14416 DB01403 Methotrimeprazine approved COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1 1 0
MS3_01108 P14416 DB05687 BL-1020 investigational NA NA
MS3_01108 P14416 DB00268 Ropinirole approved CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1 1 0
MS3_01108 P14416 DB09207 AS-8112 experimental [H]N(C)C1=C(Br)C=C(C(=O)N([H])[C@@H]2CN(C)CCN(CC)C2)C(OC)=C1 1 0
MS3_01108 P14416 DB04889 Bicifadine investigational CC1=CC=C(C=C1)C12CC1CNC2 1 0
MS3_01108 P14416 DB05766 ACP-104 investigational NA NA
MS3_01108 P14416 DB00334 Olanzapine approved CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2 1 0
MS3_01108 P14416 DB12061 Pardoprunox investigational CN1CCN(CC1)C1=C2OC(=O)NC2=CC=C1 1 0
MS3_01108 P14416 DB12093 Tetrahydropalmatine investigational COC1=CC=C2C[C@@H]3N(CCC4=CC(OC)=C(OC)C=C34)CC2=C1OC 1 0
MS3_01108 P14416 DB12478 Piribedil investigational C(N1CCN(CC1)C1=NC=CC=N1)C1=CC2=C(OCO2)C=C1 1 0
MS3_01108 P14416 DB12518 Raclopride investigational [H][C@@]1(CN=C(O)C2=C(O)C(Cl)=CC(Cl)=C2OC)CCCN1CC 1 0
MS3_01108 P14416 DB00408 Loxapine approved CN1CCN(CC1)C1=NC2=CC=CC=C2OC2=C1C=C(Cl)C=C2 1 0
MS3_01108 P14416 DB00726 Trimipramine approved CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12 1 0
MS3_01108 P14416 DB13025 Tiapride approved CCN(CC)CCN=C(O)C1=C(OC)C=CC(=C1)S(C)(=O)=O 1 0
MS3_01108 P14416 DB00409 Remoxipride approved CCN1CCC[C@H]1CNC(=O)C1=C(OC)C=CC(Br)=C1OC 1 0
MS3_01108 P14416 DB01063 Acetophenazine approved CC(=O)C1=CC=C2SC3=C(C=CC=C3)N(CCCN3CCN(CCO)CC3)C2=C1 1 1
MS3_01108 P14416 DB00508 Triflupromazine approved CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F 1 0
MS3_01108 P14416 DB00413 Pramipexole approved CCCN[C@H]1CCC2=C(C1)SC(N)=N2 1 0
MS3_01108 P14416 DB01069 Promethazine approved CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C 1 0
MS3_01108 P14416 DB00540 Nortriptyline approved CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12 1 0
MS3_01108 P14416 DB00420 Promazine approved CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12 1 0
MS3_01108 P14416 DB01100 Pimozide approved FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1 0 1
MS3_01108 P14416 DB00433 Prochlorperazine approved CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1 1 0
MS3_01108 P14416 DB01142 Doxepin approved [H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12 1 0
MS3_01108 P14416 DB00450 Droperidol approved FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12 1 1
MS3_01108 P14416 DB01425 Alizapride approved COC1=CC2=NNN=C2C=C1C(=O)NCC1CCCN1CC=C 1 1
MS3_01108 P14416 DB00458 Imipramine approved CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12 1 0
MS3_01108 P14416 DB01151 Desipramine approved CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12 1 0
MS3_01108 P14416 DB00734 Risperidone approved CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1 1 0
MS3_01108 P14416 DB04842 Fluspirilene approved FC1=CC=C(C=C1)C(CCCN1CCC2(CC1)N(CNC2=O)C1=CC=CC=C1)C1=CC=C(F)C=C1 0 1
MS3_01108 P14416 DB01549 Rolicyclidine experimental C1CCN(C1)C1(CCCCC1)C1=CC=CC=C1 1 0
MS3_01108 P14416 DB00477 Chlorpromazine approved CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2 1 0
MS3_01108 P14416 DB06148 Mianserin approved CN1CCN2C(C1)C1=CC=CC=C1CC1=CC=CC=C21 1 0
MS3_01108 P14416 DB01184 Domperidone approved ClC1=CC2=C(C=C1)N(C1CCN(CCCN3C(=O)NC4=CC=CC=C34)CC1)C(=O)N2 1 0
MS3_01108 P14416 DB06216 Asenapine approved OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1 1 0
MS3_01108 P14416 DB01614 Acepromazine approved CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O 1 0
MS3_01108 P14416 DB06288 Amisulpride approved CCN1CCCC1CNC(=O)C1=CC(=C(N)C=C1OC)S(=O)(=O)CC 1 0
MS3_01108 P14416 DB08815 Lurasidone approved O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(CC1)C1=NSC2=CC=CC=C12 1 0
MS3_01108 P14416 DB08922 Perospirone approved [H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O 1 1
MS3_01108 P14416 DB09018 Bromopride approved CCN(CC)CCN=C(O)C1=C(OC)C=C(N)C(Br)=C1 1 0
MS3_01108 P14416 DB09097 Quinagolide approved [H][C@]12C[C@@H](CN(CCC)[C@]1([H])CC1=CC=CC(O)=C1C2)NS(=O)(=O)N(CC)CC 1 0
MS3_01108 P14416 DB01221 Ketamine approved CNC1(CCCCC1=O)C1=CC=CC=C1Cl 1 0
MS3_01108 P14416 DB00934 Maprotiline approved CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21 1 0
MS3_01108 P14416 DB01224 Quetiapine approved OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12 1 0
MS3_01108 P14416 DB00988 Dopamine approved NCCC1=CC(O)=C(O)C=C1 1 0
MS3_01108 P14416 DB01233 Metoclopramide approved CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC 1 0
MS3_01108 P14416 DB01235 Levodopa approved N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O 1 0
MS3_01108 P14416 DB01238 Aripiprazole approved ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl 1 1
MS3_01108 P14416 DB04924 Itopride investigational COC1=C(OC)C=C(C=C1)C(=O)NCC1=CC=C(OCCN(C)C)C=C1 1 0
MS3_01108 P14416 DB01239 Chlorprothixene approved [H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2 0 0
MS3_01108 P14416 DB00363 Clozapine approved CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12 1 0
MS3_01108 P14416 DB00182 Amphetamine approved CC(N)CC1=CC=CC=C1 1 0
MS3_01108 P14416 DB04946 Iloperidone approved COC1=C(OCCCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C=CC(=C1)C(C)=O 1 1
MS3_01108 P14416 DB04844 Tetrabenazine approved COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1 1 0
MS3_01108 P14416 DB00370 Mirtazapine approved CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1 1 0
MS3_01108 P14416 DB05271 Rotigotine approved CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1 1 1
MS3_01108 P14416 DB00372 Thiethylperazine withdrawn CCSC1=CC2=C(SC3=CC=CC=C3N2CCCN2CCN(C)CC2)C=C1 1 1
MS3_01108 P14416 DB09128 Brexpiprazole approved O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1 1 1
MS3_01108 P14416 DB00543 Amoxapine approved ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1 1 0
MS3_01108 P14416 DB05316 Pimavanserin approved CC(C)COC1=CC=C(CNC(=O)N(CC2=CC=C(F)C=C2)C2CCN(C)CC2)C=C1 1 1
MS3_01108 P14416 DB00568 Cinnarizine approved C(C=CC1=CC=CC=C1)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1 0 1
MS3_01108 P14416 DB00391 Sulpiride approved CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O 1 0
MS3_01108 P14416 DB00589 Lisuride approved [H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@@H](CN2C)NC(=O)N(CC)CC 1 0
MS3_01108 P14416 DB09194 Etoperidone withdrawn CCN1C(=O)N(CCCN2CCN(CC2)C2=CC=CC(Cl)=C2)N=C1CC 1 1
MS3_01108 P14416 DB00623 Fluphenazine approved OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1 1 1
MS3_01108 P14416 DB00679 Thioridazine approved CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1 0 0
MS3_01108 P14416 DB01038 Carphenazine withdrawn CCC(=O)C1=CC=C2SC3=C(C=CC=C3)N(CCCN3CCN(CCO)CC3)C2=C1 1 1
MS3_01108 P14416 DB00696 Ergotamine approved [H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O 0 0
MS3_01108 P14416 DB01186 Pergolide approved [H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@@H](CSC)CN2CCC 1 0
MS3_01108 P14416 DB01043 Memantine approved CC12CC3CC(C)(C1)CC(N)(C3)C2 1 0
MS3_01108 P14416 DB01618 Molindone approved CCC1=C(C)NC2=C1C(=O)C(CN1CCOCC1)CC2 1 0
MS3_01108 P14416 DB00714 Apomorphine approved [H][C@]12CC3=C(C(O)=C(O)C=C3)C3=CC=CC(CCN1C)=C23 1 0
MS3_01108 P14416 DB01621 Pipotiazine approved CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1 1 1
MS3_01108 P14416 DB01049 Ergoloid mesylate approved NA NA
MS3_01108 P14416 DB01622 Thioproperazine approved CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCN(C)CC2)C=C1 1 0
MS3_01108 P14416 DB01623 Thiothixene approved CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3\C2=C\CCN2CCN(C)CC2)C=C1 1 0
MS3_01108 P14416 DB06016 Cariprazine approved CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)C2=C(Cl)C(Cl)=CC=C2)CC1 1 0
MS3_01108 P14416 DB01624 Zuclopenthixol approved OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1 1 0
MS3_01108 P14416 DB06077 Lumateperone investigational [H][C@]12CCN(CCCC(=O)C3=CC=C(F)C=C3)C[C@@]1([H])C1=CC=CC3=C1N2CCN3C 1 0
MS3_01108 P14416 DB04599 Aniracetam experimental COC1=CC=C(C=C1)C(=O)N1CCCC1=O 1 0
MS3_01108 P14416 DB06144 Sertindole approved FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2 1 0
MS3_01124 P15880 DB09130 Copper approved [Cu] 1 0
MS3_01127 P14679 DB00548 Azelaic Acid approved OC(=O)CCCCCCCC(O)=O 1 0
MS3_01127 P14679 DB00600 Monobenzone approved OC1=CC=C(OCC2=CC=CC=C2)C=C1 1 0
MS3_01127 P14679 DB01055 Mimosine approved N[C@@H](CN1C=CC(=O)C(O)=C1)C(O)=O 1 0
MS3_01127 P14679 DB09526 Hydroquinone approved OC1=CC=C(O)C=C1 1 0
MS3_01127 P14679 DB00157 NADH approved NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C(N)N=CN=C23)[C@@H](O)[C@H]1O 0 1
MS3_01139 P46459 DB01902 1-Ethyl-Pyrrolidine-2,5-Dione experimental CCN1C(=O)CCC1=O 1 0
MS3_01163 P35520 DB00133 Serine approved N[C@@H](CO)C(O)=O 1 0
MS3_01163 P35520 DB00151 L-Cysteine approved N[C@@H](CS)C(O)=O 1 0
MS3_01163 P35520 DB00114 Pyridoxal Phosphate approved CC1=NC=C(COP(O)(O)=O)C(C=O)=C1O 1 0
MS3_01163 P35520 DB00118 Ademetionine approved [H][C@](N)(CC[S+](C)C[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O)C([O-])=O 1 1
MS3_01181 P11217 DB04083 N'-Pyridoxyl-Lysine-5'-Monophosphate experimental [H]\C(=N/CCCC[C@]([H])(N)C(O)=O)C1=C(COP(O)(O)=O)C=NC(C)=C1O 1 0
MS3_01181 P11217 DB03218 N-Acetyl-N'-Beta-D-Glucopyranosyl Urea experimental [H][C@]1(CO)O[C@@]([H])(N=C(O)N=C(C)O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O 0 0
MS3_01181 P11217 DB04195 Heptulose-2-Phosphate experimental C[C@]1(OP(O)(O)=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 0 0
MS3_01181 P11217 DB03250 2-(Beta-D-Glucopyranosyl)-5-Methyl-1,3,4-Benzothiazole experimental [H][C@]1(CO)O[C@@]([H])(C2=NC3=CC(C)=CC=C3S2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O 1 0
MS3_01181 P11217 DB04295 N-Benzoyl-N'-Beta-D-Glucopyranosyl Urea experimental [H][C@]1(CO)O[C@@]([H])(N=C(O)N=C(O)C2=CC=CC=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O 0 0
MS3_01181 P11217 DB04522 Dexfosfoserine experimental N[C@@H](COP(O)(O)=O)C(O)=O 1 0
MS3_01181 P11217 DB04544 1-Deoxy-1-Acetylamino-Beta-D-Gluco-2-Heptulopyranosonamide experimental [H][C@]1(CO)O[C@](N=C(C)O)(C(O)=N)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O 0 0
MS3_01181 P11217 DB02471 Nojirimycine Tetrazole experimental [H][C@]1(O)C2=NN=NN2[C@]([H])(CO)[C@@]([H])(O)[C@]1([H])O 1 0
MS3_01181 P11217 DB04566 Inosinic Acid experimental O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CNC2=O 1 0
MS3_01181 P11217 DB03286 C-(1-Azido-Alpha-D-Glucopyranosyl) Formamide experimental [H]C(N)(O)[C@]1(O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)N=[N+]=[N-] 0 0
MS3_01181 P11217 DB08503 (3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(4-methylphenyl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol experimental [H][C@]1(C[C@]2(ON1)O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C1=CC=C(C)C=C1 1 0
MS3_01181 P11217 DB03354 2-(Beta-D-Glucopyranosyl)-5-Methyl-1,3,4-Oxadiazole experimental [H][C@]1(CO)O[C@@]([H])(C2=NN=C(C)O2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O 1 0
MS3_01181 P11217 DB04642 7-{2,6-DICHLORO-4-[3-(2-CHLORO-BENZOYL)-UREIDO]-PHENOXY}-HEPTANOIC ACID experimental OC(=O)CCCCCCOC1=C(Cl)C=C(NC(=O)NC(=O)C2=CC=CC=C2Cl)C=C1Cl 0 0
MS3_01181 P11217 DB03383 5-Chloro-1h-Indole-2-Carboxylic Acid [1-(4-Fluorobenzyl)-2-(4-Hydroxypiperidin-1yl)-2-Oxoethyl]Amide experimental [H][C@@](CC1=CC=C(F)C=C1)(NC(=O)C1=CC2=C(N1)C=CC(Cl)=C2)C(=O)N1CCC(O)CC1 1 0
MS3_01181 P11217 DB03392 (3,4,5-Trihydroxy-6-Hydroxymethyl-Tetrahydro-Pyran-2-Yl)-Phosphoramidic Acid Dimethyl Ester experimental [H][C@]1(O)[C@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(NP(=O)(OC)OC)[C@]1([H])O 1 0
MS3_01181 P11217 DB03479 8,9,10-Trihydroxy-7-Hydroxymethyl-3-Methyl-6-Oxa-1,3-Diaza-Spiro[4.5]Decane-2,4-Dione experimental [H][C@]1(CO)O[C@@]2(N=C(O)N(C)C2=O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O 1 0
MS3_01181 P11217 DB03496 Alvocidib experimental CN1CC[C@@H]([C@H](O)C1)C1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC=CC=C1Cl 1 0
MS3_01181 P11217 DB08500 (3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(2-naphthyl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol experimental [H][C@]1(C[C@]2(ON1)O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C1=CC2=CC=CC=C2C=C1 1 0
MS3_01181 P11217 DB03657 1-Deoxy-1-Methoxycarbamido-Beta-D-Glucopyranose experimental [H][C@]1(CO)O[C@@]([H])(N=C(O)OC)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O 1 0
MS3_01181 P11217 DB04645 5-{3-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-2-METHYL-PHENOXY}-PENTANOIC ACID experimental CC1=C(NC(=O)NC(=O)C2=CC=C(Cl)C=C2Cl)C=CC=C1OCCCCC(O)=O 1 0
MS3_01181 P11217 DB03835 N-(8,9,10-Trihydroxy-7-Hydroxymethyl-2,4-Dioxo-6-Oxa-1,3-Diaza-Spiro[4.5]Dec-3-Yl-Acetamide experimental [H][C@]1(CO)O[C@@]2(N=C(O)N(N=C(C)O)C2=O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O 0 0
MS3_01181 P11217 DB02519 Indirubin-5-Sulphonate experimental OS(=O)(=O)C1=CC=C2NC(=O)\C(=C3/NC4=CC=CC=C4C3=O)C2=C1 1 0
MS3_01181 P11217 DB02604 2-Deoxy-Glucose-6-Phosphate experimental O[C@H]1C[C@@H](O)[C@H](O)[C@@H](COP(O)(O)=O)O1 1 0
MS3_01181 P11217 DB02719 C-(1-Hydrogyl-Beta-D-Glucopyranosyl) Formamide experimental [H][C@]1(O)[C@]([H])(O)[C@@]([H])(O)[C@@](O)(O[C@]1([H])CO)C(O)=N 0 0
MS3_01181 P11217 DB02720 Alpha-D-Glucopyranosyl-2-Carboxylic Acid Amide experimental [H][C@]1(O)[C@]([H])(O)[C@@]([H])(CO)O[C@]([H])(C(O)=N)[C@]1([H])O 0 0
MS3_01181 P11217 DB02843 alpha-D-glucose-1-phosphate experimental OC[C@H]1O[C@H](OP(O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1O 0 0
MS3_01181 P11217 DB02964 8,9,10-Trihydroxy-7-Hydroxymethyl-2-Thioxo-6-Oxa-1,3-Diaza-Spiro[4.5]Decan-4-One experimental [H][C@]1(CO)O[C@@]2(N=C(S)N=C2O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O 0 0
MS3_01181 P11217 DB03067 4-{2,4-Bis[(3-Nitrobenzoyl)Amino]Phenoxy}Phthalic Acid experimental OC(=O)C1=C(C=C(OC2=C(NC(=O)C3=CC(=CC=C3)[N+]([O-])=O)C=C(NC(=O)C3=CC(=CC=C3)[N+]([O-])=O)C=C2)C=C1)C(O)=O 0 1
MS3_01181 P11217 DB04055 2,3-Dicarboxy-4-(2-Chloro-Phenyl)-1-Ethyl-5-Isopropoxycarbonyl-6-Methyl-Pyridinium experimental CC[N+]1=C(C)C(C(=O)OC(C)C)=C(C2=CC=CC=C2Cl)C(C(O)=O)=C1C(O)=O 1 0
MS3_01181 P11217 DB03133 2-(Beta-D-Glucopyranosyl)-5-Methyl-1,2,3-Benzimidazole experimental [H][C@]1(CO)O[C@@]([H])(C2=NC3=C(N2)C=C(C)C=C3)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O 1 0
MS3_01181 P11217 DB04643 4-{3-CHLORO-4-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-PHENOXY}-BUTYRIC ACID experimental OC(=O)CCCOC1=CC=C(NC(=O)NC(=O)C2=CC=C(Cl)C=C2Cl)C(Cl)=C1 1 0
MS3_01181 P11217 DB04644 4-{4-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-2,3-DIMETHYL-PHENOXY}-BUTYRIC ACID experimental CC1=C(C)C(OCCCC(O)=O)=CC=C1NC(=O)NC(=O)C1=CC=C(Cl)C=C1Cl 1 0
MS3_01181 P11217 DB00114 Pyridoxal Phosphate approved CC1=NC=C(COP(O)(O)=O)C(C=O)=C1O 1 0
MS3_01181 P11217 DB01823 Beta-D-Glucopyranose Spirohydantoin experimental OC[C@H]1O[C@]2(NC(=O)NC2=O)[C@H](O)[C@@H](O)[C@@H]1O 0 0
MS3_01181 P11217 DB01843 3-Amino-8,9,10-Trihydroxy-7-Hydroxymethyl-6-Oxa-1,3-Diaza-Spiro[4.5]Decane-2,4-Dione experimental [H][C@]1(CO)O[C@@]2(N=C(O)N(N)C2=O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O 0 0
MS3_01181 P11217 DB02007 alpha-D-glucose 6-phosphate experimental O[C@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O 0 0
MS3_01181 P11217 DB02320 1-N-Acetyl-Beta-D-Glucosamine experimental [H][C@]1(CO)O[C@@]([H])(N=C(C)O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O 1 0
MS3_01181 P11217 DB06986 2-CHLORO-N-[(1R,2R)-1-HYDROXY-2,3-DIHYDRO-1H-INDEN-2-YL]-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE experimental [H][C@]1(CC2=C(C=CC=C2)[C@@]1([H])O)NC(=O)C1=CC2=C(N1)SC(Cl)=C2 1 0
MS3_01181 P11217 DB02348 Fluoro-Phosphite Ion experimental [O-]P([O-])(F)=O 1 0
MS3_01181 P11217 DB04013 1-Deoxy-1-Methoxycarbamido-Beta-D-Gluco-2-Heptulopyranosonamide experimental [H][C@]1(CO)O[C@](N=C(O)OC)(C(O)=N)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O 0 0
MS3_01181 P11217 DB02379 Beta-D-Glucose experimental OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O 1 0
MS3_01181 P11217 DB07066 2-CHLORO-N-[(3R)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL]-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE experimental [H][C@]1(CC2=C(NC1=O)C=CC=C2)NC(=O)C1=CC2=C(N1)SC(Cl)=C2 1 0
MS3_01181 P11217 DB02447 3,8,9,10-Tetrahydroxy-7-Hydroxymethyl-6-Oxa-1,3-Diaza-Spiro[4.5]Decane-2,4-Dione experimental [H][C@]1(CO)O[C@@]2(N=C(O)N(O)C2=O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O 0 0
MS3_01181 P11217 DB04044 4-{2-[(3-Nitrobenzoyl)Amino]Phenoxy}Phthalic Acid experimental OC(=O)C1=C(C=C(OC2=C(NC(=O)C3=CC(=CC=C3)[N+]([O-])=O)C=CC=C2)C=C1)C(O)=O 1 1
MS3_01181 P11217 DB07792 (S)-2-CHLORO-N-(1-(2-(2-HYDROXYETHYLAMINO)-2-OXOETHYL)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL)-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE experimental [H][C@@]1(CC2=C(C=CC=C2)N(CC(=O)NCCO)C1=O)NC(=O)C1=CC2=C(N1)SC(Cl)=C2 1 1
MS3_01181 P11217 DB07793 (2S)-N-[(3S)-1-(2-AMINO-2-OXOETHYL)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL]-2-CHLORO-2H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE experimental [H][C@@]1(Cl)SC2=NC(=CC2=C1)C(=O)N[C@@]1([H])CC2=C(C=CC=C2)N(CC(N)=O)C1=O 1 0
MS3_01181 P11217 DB07807 (3R,4R,5R)-5-(HYDROXYMETHYL)-1-(3-PHENYLPROPYL)PIPERIDINE-3,4-DIOL experimental [H][C@@]1(O)CN(CCCC2=CC=CC=C2)C[C@]([H])(CO)[C@@]1([H])O 1 0
MS3_01181 P11217 DB07949 ({[(3E)-2'-OXO-2',7'-DIHYDRO-2,3'-BIINDOL-3(7H)-YLIDENE]AMINO}OXY)ACETIC ACID experimental OC(=O)CO\N=C1/C2=CC=CCC2=N/C/1=C1\C(=O)N=C2CC=CC=C12 1 0
MS3_01181 P11217 DB08151 (5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-phenyl-1,6-dioxa-2-azaspiro[4.5]dec-2-ene-8,9,10-triol experimental [H][C@]1(CO)O[C@@]2(CC(=NO2)C2=CC=CC=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O 1 0
MS3_01181 P11217 DB08322 2-DEOXY-3,4-BIS-O-[3-(4-HYDROXYPHENYL)PROPANOYL]-L-THREO-PENTARIC ACID experimental [H][C@@](CC(O)=O)(OC(=O)\C=C\C1=CC=C(O)C=C1)[C@@]([H])(OC(=O)\C=C\C1=CC=C(O)C=C1)C(O)=O 1 0
MS3_01183 P11216 DB00114 Pyridoxal Phosphate approved CC1=NC=C(COP(O)(O)=O)C(C=O)=C1O 1 0
MS3_01183 P11216 DB03496 Alvocidib experimental CN1CC[C@@H]([C@H](O)C1)C1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC=CC=C1Cl 1 0
MS3_01189 Q9NSD5 DB08848 Guvacine experimental OC(=O)C1=CCCNC1 1 0
MS3_01203 Q92753 DB01065 Melatonin approved COC1=CC2=C(NC=C2CCNC(C)=O)C=C1 1 0
MS3_01217 Q9UHC9 DB00973 Ezetimibe approved O[C@@H](CC[C@@H]1[C@H](N(C1=O)C1=CC=C(F)C=C1)C1=CC=C(O)C=C1)C1=CC=C(F)C=C1 1 1
MS3_01222 Q16706 DB03955 1-deoxymannojirimycin experimental [H][C@@]1(O)CN[C@]([H])(CO)[C@@]([H])(O)[C@]1([H])O 1 0
MS3_01222 Q16706 DB06984 (1R,2R,3R,4S,5R)-4-(BENZYLAMINO)-5-(METHYLTHIO)CYCLOPENTANE-1,2,3-TRIOL experimental [H][C@@]1(O)[C@]([H])(O)[C@]([H])(NCC2=CC=CC=C2)[C@@]([H])(SC)[C@]1([H])O 1 0
MS3_01222 Q16706 DB08321 (1S,2S,3R,6R)-4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol experimental [H][C@@]1(O)C(CO)=C[C@@]([H])(NCCCCCCCC)[C@]([H])(O)[C@@]1([H])O 1 0
MS3_01222 Q16706 DB02034 Tridolgosir experimental [H][C@@]1(O)CN2CCC[C@@]([H])(O)[C@]2([H])[C@]1([H])O 1 0
MS3_01222 Q16706 DB02318 2-Deoxy-2-Fluoro-Alpha-D-Mannosyl Fluoride experimental [H][C@]1(O)[C@]([H])(O)[C@@]([H])(CO)OC([H])(F)[C@@]1([H])F 1 0
MS3_01222 Q16706 DB02492 Ghavamiol experimental [H][C@@](O)(CN1C[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])CO)C([H])(CO)OS([O-])([O-])[O-] 1 0
MS3_01222 Q16706 DB02742 Kifunensine experimental [H][C@]12NC(=O)C(=O)N1[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]2([H])O 1 0
MS3_01222 Q16706 DB03008 5-Fluoro-Beta-L-Gulosyl Fluoride experimental [H][C@]1(O)[C@@]([H])(O)[C@]([H])(O)[C@](F)(CO)OC1([H])F 1 0
MS3_01222 Q16706 DB03414 5-Thio-a/B-D-Mannopyranosylamine experimental [H][C@]1(N)S[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]1([H])O 1 0
MS3_01238 P09429 DB05869 Ethyl pyruvate investigational CCOC(=O)C(C)=O 1 0
MS3_01241 P49247 DB01756 4-phospho-L-threonic acid experimental O[C@@H](COP(O)(O)=O)[C@@H](O)C(O)=O 1 0
MS3_01247 P36897 DB03921 4-(3-Pyridin-2-Yl-1h-Pyrazol-4-Yl)Quinoline experimental N1C=C(C(=N1)C1=NC=CC=C1)C1=C2C=CC=CC2=NC=C1 1 0
MS3_01247 P36897 DB04434 Naphthyridine Inhibitor experimental CC1=CC=CC(=N1)C1=C(CNN1)C1=CC=C2N=CC=CC2=N1 1 0
MS3_01247 P36897 DB04480 3-(4-Fluorophenyl)-2-(6-Methylpyridin-2-Yl)-5,6-Dihydro-4h-Pyrrolo[1,2-B]Pyrazole experimental CC1=NC(=CC=C1)C1=NN2CCCC2=C1C1=CC=C(F)C=C1 1 0
MS3_01247 P36897 DB07152 N-[4-(5-fluoro-6-methylpyridin-2-yl)-5-quinoxalin-6-yl-1H-imidazol-2-yl]acetamide experimental CC(=O)NC1=NC(=C(N1)C1=CC=C2N=CC=NC2=C1)C1=NC(C)=C(F)C=C1 1 0
MS3_01247 P36897 DB07267 2-(6-methylpyridin-2-yl)-N-pyridin-4-ylquinazolin-4-amine experimental CC1=CC=CC(=N1)C1=NC(NC2=CC=NC=C2)=C2C=CC=CC2=N1 1 0
MS3_01247 P36897 DB08450 N-1H-indazol-5-yl-2-(6-methylpyridin-2-yl)quinazolin-4-amine experimental CC1=CC=CC(=N1)C1=NC(NC2=CC=C3NN=CC3=C2)=C2C=CC=CC2=N1 1 0
MS3_01249 P26196 DB01694 D-tartaric acid experimental O[C@@H]([C@@H](O)C(O)=O)C(O)=O 1 0
MS3_01255 P80192 DB08703 12-(2-hydroxyethyl)-2-(1-methylethoxy)-13,14-dihydronaphtho[2,1-a]pyrrolo[3,4-c]carbazol-5(12H)-one experimental CC(C)OC1=CC=C2C(CCC3=C2C2=C(C=NC2=O)C2=C3N(CCO)C3=CC=CC=C23)=C1 1 0
MS3_01257 P06276 DB07940 9-(3-IODOBENZYLAMINO)-1,2,3,4-TETRAHYDROACRIDINE experimental IC1=CC=CC(CNC2=C3CCCCC3=NC3=C2C=CC=C3)=C1 0 0
MS3_01257 P06276 DB00989 Rivastigmine approved CCN(C)C(=O)OC1=CC=CC(=C1)[C@H](C)N(C)C 1 0
MS3_01257 P06276 DB08201 (1S)-menthyl hexyl phosphonate group experimental CCCCCCP(O)(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C 1 0
MS3_01257 P06276 DB02811 Diethylphosphono Group experimental CCOP(=O)OCC 1 0
MS3_01257 P06276 DB04250 Butyrylthiocholine experimental CCCC(=O)SCC[N+](C)(C)C 1 0
MS3_01257 P06276 DB03568 Butyric Acid experimental CCCC(O)=O 1 0
MS3_01257 P06276 DB00449 Dipivefrin approved CNCC(O)C1=CC(OC(=O)C(C)(C)C)=C(OC(=O)C(C)(C)C)C=C1 1 0
MS3_01257 P06276 DB01010 Edrophonium approved CC[N+](C)(C)C1=CC(O)=CC=C1 1 0
MS3_01257 P06276 DB00674 Galantamine approved [H][C@]12C[C@@H](O)C=C[C@]11CCN(C)CC3=C1C(O2)=C(OC)C=C3 1 0
MS3_01257 P06276 DB08658 ETHYL HYDROGEN DIETHYLAMIDOPHOSPHATE experimental CCO[P@](O)(=O)N(CC)CC 1 0
MS3_01257 P06276 DB03672 9-N-Phenylmethylamino-Tacrine experimental C(NC1=C2C=CC=CC2=NC2=C1CCCC2)C1=CC=CC=C1 1 0
MS3_01257 P06276 DB00677 Isoflurophate approved CC(C)OP(F)(=O)OC(C)C 1 0
MS3_01257 P06276 DB00733 Pralidoxime approved C[N+]1=C(\C=N\O)C=CC=C1 1 0
MS3_01257 P06276 DB04892 Phenserine investigational [H][C@]12N(C)CC[C@@]1(C)C1=C(C=CC(OC(=O)NC3=CC=CC=C3)=C1)N2C 1 0
MS3_01257 P06276 DB00772 Malathion approved CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC 1 0
MS3_01257 P06276 DB01057 Echothiophate approved CCOP(=O)(OCC)SCC[N+](C)(C)C 1 0
MS3_01257 P06276 DB00863 Ranitidine approved CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O 1 0
MS3_01257 P06276 DB00122 Choline approved C[N+](C)(C)CCO 1 0
MS3_01257 P06276 DB00941 Hexafluronium approved C[N+](C)(CCCCCC[N+](C)(C)C1C2=C(C=CC=C2)C2=C1C=CC=C2)C1C2=C(C=CC=C2)C2=C1C=CC=C2 0 1
MS3_01257 P06276 DB07681 DODECANESULFONATE ION experimental CCCCCCCCCCCCS([O-])(=O)=O 1 0
MS3_01257 P06276 DB03814 2-(N-Morpholino)-Ethanesulfonic Acid experimental [O-]S(=O)(=O)CC[NH+]1CCOCC1 1 0
MS3_01257 P06276 DB08200 (1R)-menthyl hexyl phosphonate group experimental CCCCCCP(O)(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C 1 0
MS3_01257 P06276 DB01226 Mivacurium approved COC1=CC(C[C@@H]2C3=CC(OC)=C(OC)C=C3CC[N+]2(C)CCCOC(=O)CC\C=C\CCC(=O)OCCC[N+]2(C)CCC3=CC(OC)=C(OC)C=C3[C@H]2CC2=CC(OC)=C(OC)C(OC)=C2)=CC(OC)=C1OC 0 1
MS3_01257 P06276 DB00944 Demecarium approved CN(CCCCCCCCCCN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C 0 0
MS3_01257 P06276 DB02845 Methylphosphinic Acid experimental CP(O)=O 1 0
MS3_01257 P06276 DB00382 Tacrine investigational NC1=C2CCCCC2=NC2=CC=CC=C12 1 0
MS3_01257 P06276 DB03822 Ethyl Dihydrogen Phosphate experimental CCOP(O)(O)=O 1 0
MS3_01257 P06276 DB00545 Pyridostigmine approved CN(C)C(=O)OC1=C[N+](C)=CC=C1 1 0
MS3_01258 P07947 DB01254 Dasatinib approved CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1 1 1