-
Notifications
You must be signed in to change notification settings - Fork 0
/
bioactivity_class_pic50.csv
We can't make this file beautiful and searchable because it's too large.
5044 lines (5044 loc) · 688 KB
/
bioactivity_class_pic50.csv
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
,molecule_chembl_id,canonical_smiles,class,MW,LogP,NumHDonors,NumHAcceptors,pIC50
0,CHEMBL133897,CCOc1nn(-c2cccc(OCc3ccccc3)c2)c(=O)o1,active,312.32500000000005,2.8032000000000004,0.0,6.0,6.1249387366083
1,CHEMBL336398,O=C(N1CCCCC1)n1nc(-c2ccc(Cl)cc2)nc1SCC1CC1,active,376.9130000000002,4.554600000000004,0.0,5.0,7.0
2,CHEMBL131588,CN(C(=O)n1nc(-c2ccc(Cl)cc2)nc1SCC(F)(F)F)c1ccccc1,inactive,426.8510000000001,5.357400000000003,0.0,5.0,4.301029995663981
3,CHEMBL130628,O=C(N1CCCCC1)n1nc(-c2ccc(Cl)cc2)nc1SCC(F)(F)F,active,404.8450000000001,4.706900000000003,0.0,5.0,6.522878745280337
4,CHEMBL130478,CSc1nc(-c2ccc(OC(F)(F)F)cc2)nn1C(=O)N(C)C,active,346.33400000000006,3.095300000000001,0.0,6.0,6.096910013008056
5,CHEMBL130112,CSc1nc(-c2ccc(C)cc2)nn1C(=O)N(C)c1ccccc1,intermediate,338.43600000000004,4.079920000000002,0.0,5.0,5.619788758288394
6,CHEMBL130098,CSc1nc(-c2ccc(Cl)cc2)nn1C(=O)N(C)C,active,296.783,2.850100000000001,0.0,5.0,7.0
7,CHEMBL337486,CCCCCCSc1nc(-c2ccc(Cl)cc2)nn1C(=O)N1CCOCC1,inactive,408.95500000000027,4.571200000000005,0.0,6.0,4.301029995663981
8,CHEMBL336538,COc1ccc(-c2nc(SC)n(C(=O)N(C)C)n2)cc1,active,292.364,2.2053000000000003,0.0,6.0,6.096910013008056
9,CHEMBL131051,CSc1nc(-c2ccc(OC(F)(F)F)cc2)nn1C(=O)N(C)c1ccccc1,inactive,408.4050000000001,4.670100000000003,0.0,6.0,4.301029995663981
10,CHEMBL341437,CCSc1nc(-c2ccc(OC)cc2)nn1C(=O)N1CCOCC1,inactive,348.4280000000002,2.3659999999999997,0.0,7.0,4.301029995663981
11,CHEMBL335033,CSc1nc(-c2ccc3ccccc3c2)nn1C(=O)N(C)C,active,312.3980000000001,3.3499000000000017,0.0,5.0,7.301029995663981
12,CHEMBL122983,C[C@H]1C(=O)N(C(=O)NCc2ccccc2)[C@@H]1Oc1ccc(C(=O)C(C)(C)C)cc1,inactive,394.4710000000002,4.0084000000000035,1.0,4.0,4.0
13,CHEMBL338720,CSc1nc(-c2ccc(-c3ccccc3)cc2)nn1C(=O)N(C)C,active,338.4360000000001,3.8637000000000032,0.0,5.0,6.251811972993799
14,CHEMBL339995,CSc1nc(/C=C/c2ccccc2)nn1C(=O)N(C)C,active,288.37600000000003,2.700100000000001,0.0,5.0,8.0
15,CHEMBL335158,CCCCCCSc1nc(-c2ccc(Cl)cc2)nn1C(=O)N1CCCCC1,active,406.9830000000003,5.724900000000006,0.0,5.0,8.0
16,CHEMBL131536,CSc1nc(-c2ccc(Cl)cc2)nn1C(=O)N(C)c1ccccc1,intermediate,358.85400000000004,4.424900000000004,0.0,5.0,5.853871964321762
17,CHEMBL106126,Cc1c(C(C)C)c(=O)on1C(=O)N1CCC[C@H](C)C1,inactive,266.34099999999995,2.5731200000000003,0.0,4.0,4.769551078621726
18,CHEMBL334971,CCSc1nc(-c2ccc(OC)cc2)nn1C(=O)N(C)c1ccccc1,intermediate,368.4620000000001,4.170200000000003,0.0,6.0,5.958607314841775
19,CHEMBL336625,CCCCCCSc1nc(-c2ccc(C)cc2)nn1C(=O)N(C)c1ccccc1,inactive,408.57100000000014,6.0304200000000066,0.0,5.0,4.301029995663981
20,CHEMBL130666,CSc1nc(-c2ccc(Cl)cc2)nn1C(=O)N1CCCCC1,active,336.8480000000002,3.7744000000000026,0.0,5.0,7.585026652029182
21,CHEMBL134061,O=C(N1CCOCC1)n1nc(-c2ccc(Cl)cc2)nc1SCC(F)(F)F,inactive,406.81700000000006,3.553200000000002,0.0,6.0,4.301029995663981
22,CHEMBL133388,CSc1nc(-c2ccc(C)cc2)nn1C(=O)N(C)C,active,276.365,2.5051200000000007,0.0,5.0,6.096910013008056
23,CHEMBL130645,CSc1nc(-c2ccc(Cl)cc2)nn1C(=O)N1CCOCC1,inactive,338.82000000000016,2.620700000000001,0.0,6.0,4.301029995663981
24,CHEMBL133580,CCCCCCSc1nc(-c2ccc(Cl)cc2)nn1C(=O)N(C)c1ccccc1,inactive,428.98900000000015,6.375400000000006,0.0,5.0,4.301029995663981
25,CHEMBL336524,CCSc1nc(-c2ccc(Cl)cc2)nn1C(=O)N(C)C,active,310.81000000000006,3.2402000000000015,0.0,5.0,7.251811972993799
26,CHEMBL336276,CCCCCCSc1nc(-c2ccc(C)cc2)nn1C(=O)N(C)C,active,346.5000000000001,4.455620000000004,0.0,5.0,6.698970004336019
27,CHEMBL334395,CCCSc1nc(-c2ccc(Cl)cc2)nn1C(=O)N(C)C,active,324.8370000000001,3.6303000000000027,0.0,5.0,6.522878745280337
28,CHEMBL131320,Cc1ccc(-c2nc(SCC(F)(F)F)n(C(=O)N(C)C)n2)cc1,active,344.362,3.4376200000000017,0.0,5.0,6.698970004336019
29,CHEMBL339297,COc1nn(-c2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)c(=O)o1,inactive,367.4050000000001,3.3839000000000015,1.0,6.0,4.301029995663981
30,CHEMBL337714,CSc1nc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)N(C)C,active,330.33500000000004,3.2155000000000022,0.0,5.0,6.301029995663981
31,CHEMBL122575,C[C@H]1C(=O)N(C(=O)NCc2ccccc2)[C@@H]1Oc1ccc(C(=O)O)cc1,inactive,354.3620000000001,2.4778000000000002,2.0,4.0,4.0
32,CHEMBL130704,CSc1nc(-c2ccc(C)cc2)nn1C(=O)N1CCOCC1,inactive,318.40200000000016,2.2757199999999997,0.0,6.0,4.301029995663981
33,CHEMBL46151,CCN(CC)CCS/C(=N\O)C(=O)c1ccc(OC)cc1,inactive,310.41900000000004,2.7406000000000015,1.0,6.0,3.585026652029182
34,CHEMBL54126,CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1.[Br-],active,223.29599999999996,1.9437,0.0,2.0,7.657577319177793
35,CHEMBL297316,C[N+](C)(C)CCS/C(=N\O)C(=O)c1ccc(F)cc1.[Cl-],inactive,285.36400000000003,2.2355,1.0,4.0,3.0
36,CHEMBL65667,CN1CC[C@@]2(C)c3cc(OC(=O)NCCCN4CCOCC4)ccc3N(C)[C@@H]12,intermediate,388.51200000000017,1.8663999999999992,1.0,6.0,5.42021640338319
37,CHEMBL431519,CN1CC[C@@]2(C)c3cc(OC(=O)NCCCCCCCCCCN4CCOCC4)ccc3N(C)[C@@H]12,active,486.7010000000004,4.597100000000005,1.0,6.0,7.3979400086720375
38,CHEMBL296429,Cc1ccc(C(=O)/C(=N/O)SCC[N+](C)(C)C)cc1.[Cl-],inactive,281.401,2.404820000000001,1.0,4.0,3.0
39,CHEMBL154972,N#CC(C#N)=C1Nc2ccccc2N1CCNCc1ccc(CN2CCCCC2)o1,active,402.5020000000003,3.5459600000000027,2.0,7.0,7.136677139879544
40,CHEMBL152722,COc1cc(N)c(Cl)cc1C(=O)NCCNCc1ccc(CN(C)C)o1,intermediate,380.8760000000002,2.1050000000000004,3.0,6.0,5.508638306165727
41,CHEMBL544022,CCN(CC)CCS/C(=N\O)C(=O)c1ccc(Cl)cc1.Cl,inactive,314.838,3.3854000000000015,1.0,5.0,3.2839966563652006
42,CHEMBL349127,CN1CCN(Cc2ccc(CNCCN3CCNC3=C(C#N)C#N)o2)CC1,intermediate,369.4730000000001,0.2805600000000022,2.0,8.0,5.346787486224656
43,CHEMBL156659,Oc1nc2ccccc2n1CCNCc1ccc(CN2CCCCC2)o1,intermediate,354.4540000000002,3.1106000000000016,2.0,6.0,5.920818753952375
44,CHEMBL45118,CC[N+](C)(CC)CCS/C(=N\O)C(=O)c1ccc(OC)cc1.[Cl-],inactive,325.45400000000006,2.885200000000001,1.0,5.0,3.0
45,CHEMBL542609,Cc1ccc(C(=O)/C(=N/O)SCCN(C)C)cc1.Cl,inactive,266.366,2.2602200000000003,1.0,5.0,3.0
46,CHEMBL155322,CC1CCCCN1Cc1ccc(CNCCN2CCNC2=C(C#N)C#N)o1,active,368.4850000000001,1.90756,2.0,7.0,6.267606240177032
47,CHEMBL154211,N#CC(C#N)=C1NCCN1CCNCc1ccc(CN2CCCCC2)o1,active,354.4580000000002,1.519059999999999,2.0,7.0,7.522878745280337
48,CHEMBL1203537,CNC(NCCNCc1ccc(CN2CCCCC2)o1)=C(C#N)C#N.Cl,active,342.4470000000001,1.4228600000000002,3.0,7.0,6.080921907623926
49,CHEMBL86,CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC,inactive,299.8020000000001,2.0023999999999997,2.0,4.0,4.698970004336019
50,CHEMBL47375,COc1ccc(C(=O)/C(=N/O)SCC[N+](C)(C)C)cc1.[Cl-],inactive,297.4,2.105,1.0,5.0,3.0
51,CHEMBL542360,CN(C)CCS/C(=N\O)C(=O)c1ccc(Cl)cc1.Cl,inactive,286.784,2.605200000000001,1.0,5.0,3.0
52,CHEMBL345849,N#CC(C#N)=C1NCCN1CCNCc1ccc(CN2CCC(O)CC2)o1,active,370.45700000000016,0.4898599999999996,3.0,8.0,6.4089353929735005
53,CHEMBL154689,CN(C)Cc1ccc(CNCCN2CCNC2=C(C#N)C#N)o1,active,314.39300000000003,0.5947600000000013,2.0,7.0,6.4089353929735005
54,CHEMBL346733,CCN(C)Cc1ccc(CNCCN2CCNC2=C(C#N)C#N)o1,active,328.42,0.9848600000000001,2.0,7.0,6.366531544420414
55,CHEMBL416464,COc1ccc(C(=O)/C(=N/O)SCCN(C)C)cc1,inactive,282.36499999999995,1.9604,1.0,6.0,3.0
56,CHEMBL1203539,CCN(CC)Cc1ccc(CNCCN2CCNC2=C(C#N)C#N)o1.Cl,active,342.44700000000006,1.3749600000000006,2.0,7.0,6.221848749616356
57,CHEMBL347729,CN(C)Cc1ccc(CNCCN2CCN/C2=C\[N+](=O)[O-])o1,intermediate,309.37,0.4116000000000016,2.0,7.0,5.698970004336019
58,CHEMBL296786,CC[N+](C)(CC)CCS/C(=N\O)C(=O)c1ccc(Cl)cc1.[Cl-],inactive,329.87300000000005,3.530000000000002,1.0,4.0,3.0
59,CHEMBL63173,CN1CC[C@@]2(C)c3cc(OC(=O)NCCCCN4CCOCC4)ccc3N(C)[C@@H]12,inactive,402.5390000000002,2.2565,1.0,6.0,4.6777807052660805
60,CHEMBL433041,CCCCCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C,active,359.5140000000002,4.114500000000003,1.0,4.0,6.5376020021010435
61,CHEMBL292788,CN1CC[C@@]2(C)c3cc(OC(=O)NCCN4CCOCC4)ccc3N(C)[C@@H]12,active,374.4850000000001,1.4763000000000004,1.0,6.0,6.154901959985743
62,CHEMBL33051,NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/O)cc1.[Cl-].[Cl-],inactive,288.307,-0.1995999999999986,2.0,4.0,3.337242168318426
63,CHEMBL155392,CNC(NCCNCc1ccc(CN(C)C)o1)=C(C#N)C#N,active,302.38200000000006,0.4985600000000012,3.0,7.0,6.200659450546418
64,CHEMBL153311,CNC(NCCNCc1ccc(CN(C(C)C)C(C)C)o1)=C(C#N)C#N,intermediate,358.4900000000002,2.0557600000000003,3.0,7.0,5.6777807052660805
65,CHEMBL543546,CC(C)N(CCS/C(=N\O)C(=O)c1ccc(Cl)cc1)C(C)C.Cl,inactive,342.89200000000005,4.1624000000000025,1.0,5.0,3.4814860601221125
66,CHEMBL1420,C[n+]1ccccc1C=NO,inactive,137.162,0.3191999999999999,1.0,2.0,3.4685210829577446
67,CHEMBL556172,CCN(CC)CCS/C(=N\O)C(=O)c1ccccc1.Cl,inactive,280.39300000000003,2.732000000000001,1.0,5.0,3.0
68,CHEMBL154263,CC1CCN(Cc2ccc(CNCCN3CCNC3=C(C#N)C#N)o2)CC1,active,368.4850000000001,1.76506,2.0,7.0,6.5376020021010435
69,CHEMBL544669,CCN(CC)CCS/C(=N\O)C(=O)c1ccc(Br)cc1.Cl,inactive,359.289,3.494500000000002,1.0,5.0,3.677780705266081
70,CHEMBL62664,CN1CC[C@@]2(C)c3cc(OC(=O)NCCCCCCCCCCCN4CCOCC4)ccc3N(C)[C@@H]12,active,500.72800000000046,4.987200000000005,1.0,6.0,7.3979400086720375
71,CHEMBL155111,N#CC(C#N)=C1NCCN1CCNCc1ccc(CN2CCCC2)o1,active,340.43100000000015,1.1289599999999989,2.0,7.0,7.096910013008056
72,CHEMBL1203534,Cl.N#CC(C#N)=C1NCCN1CCNCc1ccc(CN2CC=CCC2)o1,active,352.4420000000001,1.2950599999999992,2.0,7.0,7.022276394711152
73,CHEMBL541044,CN(C)CCS/C(=N\O)C(=O)c1ccc(Br)cc1.Cl,inactive,331.235,2.7143000000000006,1.0,5.0,3.1487416512809245
74,CHEMBL543779,CCN(CC)CCS/C(=N\O)C(=O)c1ccc(C#N)cc1.Cl,inactive,305.403,2.6036800000000007,1.0,6.0,3.744727494896694
75,CHEMBL155495,CNC(NCCNCc1ccc(COC)o1)=C(C#N)C#N,inactive,289.339,0.5833600000000008,3.0,7.0,4.698970004336019
76,CHEMBL64011,CN1CC[C@@]2(C)c3cc(OC(=O)NCCCCCCCCCN4CCOCC4)ccc3N(C)[C@@H]12,active,472.6740000000004,4.207000000000003,1.0,6.0,7.221848749616356
77,CHEMBL65585,CN1CC[C@@]2(C)c3cc(OC(=O)NCCCCCCCCCCCCN4CCOCC4)ccc3N(C)[C@@H]12,active,514.7550000000006,5.377300000000006,1.0,6.0,7.154901959985743
78,CHEMBL347539,CNC(NCCNCc1ccc(CN2CCCC2)o1)=C(C#N)C#N,active,328.4200000000001,1.0327600000000006,3.0,7.0,6.552841968657781
79,CHEMBL154433,N#CC(C#N)=C1NCCN1CCNCc1ccc(CN2CCOCC2)o1,inactive,356.4300000000002,0.36536000000000035,2.0,8.0,4.958607314841775
80,CHEMBL157208,N#CC(C#N)=C1NCCN1CCNCc1ccc(CN2CCSCC2)o1,intermediate,372.49800000000016,1.0819599999999991,2.0,8.0,5.823908740944319
81,CHEMBL1790041,CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1,active,314.411,1.4589999999999999,2.0,7.0,6.187086643357144
82,CHEMBL65356,CN1CC[C@@]2(C)c3cc(OC(=O)NCCCCCCN4CCOCC4)ccc3N(C)[C@@H]12,active,430.59300000000025,3.0367000000000015,1.0,6.0,6.031517051446065
83,CHEMBL154366,CC1CCCN(Cc2ccc(CNCCN3CCNC3=C(C#N)C#N)o2)C1,active,368.4850000000001,1.7650599999999999,2.0,7.0,6.431798275933005
84,CHEMBL153821,CC1CCCC(C)N1Cc1ccc(CNCCN2CCNC2=C(C#N)C#N)o1,intermediate,382.51200000000017,2.2960599999999998,2.0,7.0,5.346787486224656
85,CHEMBL416644,CC[N+](C)(CC)CCS/C(=N\O)C(=O)c1ccc(F)cc1.[Cl-],inactive,313.418,3.0157000000000016,1.0,4.0,3.1426675035687315
86,CHEMBL94,CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C,active,275.352,1.7739,1.0,4.0,7.522878745280337
87,CHEMBL303574,CN1CC[C@@]2(C)c3cc(OC(=O)NCCCCCN4CCOCC4)ccc3N(C)[C@@H]12,intermediate,416.5660000000002,2.6466000000000003,1.0,6.0,5.119186407719209
88,CHEMBL65018,CN1CC[C@@]2(C)c3cc(OC(=O)NCCCCCCCCN4CCOCC4)ccc3N(C)[C@@H]12,active,458.64700000000033,3.816900000000002,1.0,6.0,7.096910013008056
89,CHEMBL296277,CC[N+](C)(CC)CCS/C(=N\O)C(=O)c1ccc(C#N)cc1.[Cl-],inactive,320.43800000000005,2.7482800000000003,1.0,5.0,3.0
90,CHEMBL66309,CN1CC[C@@]2(C)c3cc(OC(=O)NCCCCCCCN4CCOCC4)ccc3N(C)[C@@H]12,active,444.6200000000003,3.426800000000002,1.0,6.0,6.42021640338319
91,CHEMBL1203535,COC1CCCN(Cc2ccc(CNCCN3CCNC3=C(C#N)C#N)o2)C1.Cl,intermediate,384.4840000000002,1.143960000000001,2.0,8.0,5.481486060122113
92,CHEMBL296560,C[N+](C)(C)CCS/C(=N\O)C(=O)c1ccc(Br)cc1.[I-],inactive,346.27,2.858900000000001,1.0,4.0,3.0
93,CHEMBL152260,N#CC(C#N)=C1NCCN1CCNCc1ccc(CN2CCCC(O)C2)o1,active,370.45700000000016,0.4898599999999996,3.0,8.0,6.431798275933005
94,CHEMBL154950,C/N=c1\c(O)c(O)\c1=N/CCNCc1ccc(CN2CCCCC2)o1,intermediate,346.43100000000015,0.7732999999999994,3.0,7.0,5.031517051446065
95,CHEMBL296669,CN(C)CCCS/C(=N\O)C(=O)c1ccc(Br)cc1.O=C(O)C(=O)O,inactive,345.262,3.104400000000002,1.0,5.0,3.0
96,CHEMBL1203538,Cl.N#CC(C#N)=C1NCCN1CCNCc1ccc(CN2CCCCCC2)o1,active,368.48500000000024,1.9091599999999989,2.0,7.0,6.920818753952375
97,CHEMBL19060,COc1ccccc1CNCCCCCCNCCSSCCNCCCCCCNCc1ccccc1OC,inactive,590.9440000000003,6.264600000000006,4.0,8.0,1.0
98,CHEMBL422977,COc1ccccc1CNCCCCCCNCCCCCCCNCCCCCCNCc1ccccc1OC,inactive,568.8910000000004,6.833700000000007,4.0,6.0,1.0
99,CHEMBL11805,COc1ccccc1CN(C)CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(C)Cc1ccccc1OC,inactive,666.9920000000003,7.64580000000001,0.0,6.0,1.0
100,CHEMBL302179,COc1ccccc1CNCCCCCCNCCCCCCNCCCCCCNCc1ccccc1OC,inactive,554.8640000000004,6.443600000000006,4.0,6.0,1.0
101,CHEMBL27673,COc1ccccc1CNCCCCCCNCCCCCCCCNCCCCCCNCc1ccccc1OC,inactive,582.9180000000005,7.223800000000008,4.0,6.0,1.0
102,CHEMBL132377,COc1ccccc1CNCCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCNCc1ccccc1OC,inactive,638.9380000000004,6.961400000000008,2.0,6.0,1.0
103,CHEMBL132133,NCCCCCCNCCSSCCNCCCCCCN,inactive,350.6420000000003,2.5851999999999995,4.0,6.0,1.0
104,CHEMBL95,Nc1c2c(nc3ccccc13)CCCC2,inactive,198.26899999999992,2.695800000000001,1.0,2.0,1.0
105,CHEMBL134488,COc1ccccc1CNCCCCCC(=O)NCCCCCCCCNC(=O)CCCCCNCc1ccccc1OC,inactive,610.8840000000005,6.2770000000000055,4.0,6.0,1.0
106,CHEMBL134382,COc1ccccc1CNCCCCCCNCCCCCNCCCCCCNCc1ccccc1OC,inactive,540.8370000000003,6.053500000000005,4.0,6.0,1.0
107,CHEMBL59109,NC12CC(C(F)(F)F)=CC(Cc3nc(O)ccc31)/C2=C\C(F)(F)F,intermediate,350.26200000000006,3.494600000000001,2.0,3.0,5.522878745280337
108,CHEMBL286990,C[n+]1ccn(COCC(C)(C)[N+](=O)[O-])c1/C=N/O.[Cl-],inactive,257.27,0.15010000000000018,1.0,6.0,4.97469413473523
109,CHEMBL294891,C/C=C1\C2C=C(C(F)(F)F)CC1(N)c1ccc(O)nc1C2,active,296.29200000000003,2.9522000000000004,2.0,3.0,6.3979400086720375
110,CHEMBL1255901,C/C=C1\[C@H]2C=C(C)C[C@@]1(N)c1ccc(=O)[nH]c1C2,active,242.32199999999997,1.9975,2.0,2.0,8.301029995663981
111,CHEMBL89011,Nc1c2c(nc3ccccc13)-c1ccccc1CO2,inactive,248.28499999999997,3.376400000000002,1.0,3.0,3.6108339156354674
112,CHEMBL748,C[n+]1ccccc1/C=N/O.[Cl-],inactive,137.162,0.3191999999999999,1.0,2.0,3.4365189146055894
113,CHEMBL50608,Nc1cc(-c2ccccc2)nc2ccccc12,inactive,220.275,3.4840000000000018,1.0,2.0,4.940058111938045
114,CHEMBL29300,CN(CCn1cc[n+](C)c1/C=N/O)S(C)(=O)=O.[Cl-],intermediate,261.327,-0.9878999999999978,1.0,5.0,5.167491087293763
115,CHEMBL27675,C[n+]1ccn(COCCS(C)(=O)=O)c1/C=N/O.[Cl-],inactive,262.311,-0.860599999999998,1.0,6.0,4.576754126063192
116,CHEMBL435373,CC1=CC2Cc3nc(O)ccc3C(N)(C1)/C2=C/C(F)(F)F,intermediate,296.292,2.9522000000000004,2.0,3.0,5.698970004336019
117,CHEMBL60167,Nc1c2c(nc3ccccc13)-c1ccccc1C2,active,232.28599999999997,3.388200000000001,1.0,2.0,6.170053304058364
118,CHEMBL89012,Nc1c2c(nc3ccccc13)-c1ccccc1CC2,intermediate,246.31299999999996,3.582600000000002,1.0,2.0,5.525783735923745
119,CHEMBL314800,Nc1c2c(nc3ccccc13)-c1ccccc1CS2,inactive,264.35299999999995,4.0897000000000014,1.0,3.0,4.730954290342377
120,CHEMBL553212,C[n+]1ccn(CCN2CCCC2)c1/C=N/O.[Cl-],inactive,223.29999999999998,0.21649999999999975,1.0,4.0,4.747146969020107
121,CHEMBL156630,C/N=C1/CCc2c1n(C)c1ccc(OC(=O)NCc3ccccc3)c(Br)c21,intermediate,426.3140000000001,4.5945000000000045,1.0,4.0,5.377785977033705
122,CHEMBL315013,COc1cc2cc(C(=O)CC(O)C3CC[N+](C)(Cc4ccccc4)CC3)sc2cc1OC.[Br-],active,454.6120000000002,4.909000000000005,1.0,5.0,6.6595558851598815
123,CHEMBL155754,C/N=C1/CCc2c1n(C)c1ccc(OC(=O)NC)c(Cl)c21,active,305.76500000000004,2.915000000000001,1.0,4.0,6.638272163982407
124,CHEMBL314658,COc1cc2cc(C(=O)CC3=CC[N+](C)(Cc4ccccc4)CC3)sc2cc1OC.[Br-],active,422.57000000000016,5.468200000000007,0.0,4.0,6.1249387366083
125,CHEMBL87170,COc1cc2cc(C(=O)CCc3cc[n+](Cc4ccccc4)cc3)sc2cc1OC,active,418.53800000000007,5.069800000000005,0.0,4.0,8.337242168318426
126,CHEMBL87959,COc1cc2cc(C(=O)CCC3CC[N+](C)(CCOc4ccccc4)CC3)sc2cc1OC.[Br-],active,468.6390000000002,5.817000000000006,0.0,5.0,6.4089353929735005
127,CHEMBL87295,CCC[n+]1ccc(CCC(=O)c2cc3cc(OC)c(OC)cc3s2)cc1.[Br-],intermediate,370.4940000000001,4.431500000000004,0.0,4.0,5.590066876668706
128,CHEMBL82810,COc1cc2cc(C(=O)CCc3cc[n+](CC4CCC4)cc3)sc2cc1OC.[Br-],active,396.5320000000001,4.821600000000005,0.0,4.0,7.3979400086720375
129,CHEMBL157182,C/N=C1/CCc2c1n(C)c1cc(Cl)c(OC(=O)NC)cc21,active,305.765,2.915000000000001,1.0,4.0,6.173925197299173
130,CHEMBL88049,COc1cc2cc(C(=O)CCCCC3CC[N+](C)(Cc4ccccc4)CC3)sc2cc1OC.[Br-],active,466.6670000000002,6.718400000000008,0.0,4.0,6.958607314841775
131,CHEMBL87128,CC[n+]1ccc(CCC(=O)c2cc3cc(OC)c(OC)cc3s2)cc1.[Br-],active,356.46700000000004,4.041400000000003,0.0,4.0,6.552841968657781
132,CHEMBL160219,CNC(=O)Oc1ccc2c(c1)c1c(n2C)/C(=N\CCc2ccccc2)CC1,active,361.4450000000001,3.874500000000003,1.0,4.0,6.795880017344075
133,CHEMBL445916,CCCn1c2c(c3c(Br)c(OC(=O)NC)ccc31)CC/C2=N/CC,active,392.2970000000002,4.287200000000003,1.0,4.0,6.638272163982407
134,CHEMBL85473,COc1cc2cc(C(O)C3CC[N+](C)(Cc4ccccc4)CC3)sc2cc1OC.[Br-],inactive,412.57500000000016,5.008700000000005,1.0,4.0,4.708187312532881
135,CHEMBL314502,COc1cc2cc(C(=O)CCC3CC[N+](C)(CC#N)CC3)sc2cc1OC.[Br-],active,387.5250000000001,4.261580000000004,0.0,5.0,6.0
136,CHEMBL87320,COCC[N+]1(C)CCC(CCC(=O)c2cc3cc(OC)c(OC)cc3s2)CC1.[Br-],active,406.5680000000002,4.384400000000004,0.0,5.0,7.275724130399211
137,CHEMBL87280,COC(=O)c1ccc(C[n+]2ccc(CCC(=O)c3cc4cc(OC)c(OC)cc4s3)cc2)cc1,active,476.5740000000002,4.856400000000004,0.0,6.0,6.0
138,CHEMBL348607,CCCCNC(=O)Oc1ccc2c(c1Br)c1c(n2C)/C(=N\C)CC1,intermediate,392.2970000000002,4.1944000000000035,1.0,4.0,5.498940737782249
139,CHEMBL313809,COc1cc2cc(C(=O)C=C3CC[N+](C)(Cc4ccccc4)CC3)sc2cc1OC.[Br-],active,422.57000000000016,5.468200000000007,0.0,4.0,6.2839966563652006
140,CHEMBL87849,COc1cc2cc(C(=O)CCc3cc[n+](Cc4ccc(F)cc4)cc3)sc2cc1OC,active,436.5280000000001,5.208900000000005,0.0,4.0,8.585026652029182
141,CHEMBL314398,COc1cc2cc(C(=O)CC(OC)C3CC[N+](C)(Cc4ccccc4)CC3)sc2cc1OC.[Br-],active,468.63900000000024,5.563100000000007,0.0,5.0,6.920818753952375
142,CHEMBL87373,COc1cc2cc(C(=O)CCc3cc[n+](CC4CC4)cc3)sc2cc1OC.[Br-],active,382.50500000000005,4.431500000000004,0.0,4.0,6.958607314841775
143,CHEMBL156931,C/N=C1/CCc2c1n(C)c1ccc(OC(=O)NC)cc21,intermediate,271.32,2.2616000000000005,1.0,4.0,5.473660722610156
144,CHEMBL83005,COc1cc2cc(C(=O)CC3(O)CC[N+](C)(Cc4ccccc4)CC3)sc2cc1OC.[Br-],active,440.58500000000015,4.663000000000005,1.0,5.0,7.045757490560675
145,CHEMBL315515,COc1cc2cc(C(=O)CCC3CC[N+](C)(CC4CCCCO4)CC3)sc2cc1OC.[Br-],active,446.6330000000003,5.3071000000000055,0.0,5.0,7.552841968657781
146,CHEMBL441632,COc1cc2cc(C(=O)CCc3cc[n+](C)cc3)sc2cc1OC.[Br-],active,342.44000000000005,3.558500000000002,0.0,4.0,6.045757490560675
147,CHEMBL87937,COCC[n+]1ccc(CCC(=O)c2cc3cc(OC)c(OC)cc3s2)cc1,active,386.4930000000001,3.667900000000003,0.0,5.0,7.522878745280337
148,CHEMBL441808,COc1cc2cc(C(=O)CC(O)CCC3CC[N+](C)(Cc4ccccc4)CC3)sc2cc1OC.[Br-],active,482.6660000000002,5.689200000000007,1.0,5.0,6.42021640338319
149,CHEMBL87649,COc1cc2cc(C(=O)CCc3cc[n+](Cc4ccsc4)cc3)sc2cc1OC,active,424.56700000000006,5.131300000000005,0.0,5.0,8.221848749616356
150,CHEMBL160836,CC/N=C1/CCc2c1n(C)c1ccc(OC(=O)NC)c(Br)c21,active,364.24300000000005,3.414200000000002,1.0,4.0,6.853871964321762
151,CHEMBL156861,C/N=C1/CCc2c1n(C)c1ccc(OC(=O)NC)c(Br)c21,active,350.216,3.0241000000000016,1.0,4.0,6.7447274948966935
152,CHEMBL314766,COC(=O)C[N+]1(C)CCC(CCC(=O)c2cc3cc(OC)c(OC)cc3s2)CC1.[Br-],active,420.5510000000002,3.9110000000000023,0.0,6.0,7.267606240177032
153,CHEMBL88026,COc1cc2cc(C(=O)CCC3CC[N+](C)(Cc4ccccc4)CC3)sc2cc1OC.[Br-],active,438.6130000000001,5.938200000000007,0.0,4.0,8.096910013008056
154,CHEMBL86233,COc1cc2cc(CC3CC[N+](C)(Cc4ccccc4)CC3)sc2cc1OC.[Br-],inactive,396.57600000000014,5.517800000000006,0.0,3.0,5.0
155,CHEMBL155350,CC/N=C1/CCc2c1n(C)c1ccc(OC(=O)NC)c(Cl)c21,active,319.7920000000001,3.3051000000000013,1.0,4.0,6.795880017344075
156,CHEMBL155863,CCC/N=C1/CCc2c1n(C)c1ccc(OC(=O)NC)cc21,intermediate,299.37399999999997,3.041800000000001,1.0,4.0,5.4156687756324695
157,CHEMBL87980,C=CC[n+]1ccc(CCC(=O)c2cc3cc(OC)c(OC)cc3s2)cc1.[Br-],active,368.47800000000007,4.207500000000003,0.0,4.0,6.267606240177032
158,CHEMBL87441,CCOCC[n+]1ccc(CCC(=O)c2cc3cc(OC)c(OC)cc3s2)cc1,active,400.5200000000001,4.058000000000003,0.0,5.0,8.154901959985743
159,CHEMBL158946,C/N=C1/CCc2c1n(C)c1ccc(OC(=O)N(C)C)c(Br)c21,active,364.24300000000005,3.3663000000000025,0.0,4.0,7.221848749616356
160,CHEMBL87550,COc1cc2cc(C=C3CC[N+](C)(Cc4ccccc4)CC3)sc2cc1OC.[Br-],intermediate,394.5600000000002,5.742500000000006,0.0,3.0,5.573488738635425
161,CHEMBL609440,COc1cc2cc(C(=O)CCc3cc[n+](Cc4ccc([N+](=O)[O-])o4)cc3)sc2cc1OC.[Br-],active,453.49600000000015,4.571000000000005,0.0,7.0,8.346787486224656
162,CHEMBL350464,CC/N=C1/CCc2c1n(C)c1ccc(OC(=O)NC)cc21,intermediate,285.34700000000004,2.651700000000001,1.0,4.0,5.245651664288981
163,CHEMBL313271,COc1cc2cc(C(=O)CCC3CC[N+](C)(Cc4ccc([N+](=O)[O-])o4)CC3)sc2cc1OC.[Br-],active,473.5710000000002,5.439400000000005,0.0,7.0,7.494850021680094
164,CHEMBL423313,COc1cc2cc(C(=O)CCC3CC[N+](C)(CC(=O)OC(C)(C)C)CC3)sc2cc1OC.[Br-],active,462.63200000000023,5.079700000000005,0.0,6.0,7.102372908709558
165,CHEMBL309667,CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCNC1N2,active,247.29799999999997,1.4073999999999998,3.0,4.0,7.962573502059376
166,CHEMBL419470,C[C@@]12CCNC1Nc1ccc(OC(=O)Nc3ccccc3)cc12,active,309.369,3.3001000000000014,3.0,4.0,7.655607726314889
167,CHEMBL80221,CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)C1N2Cc1ccccc1,active,351.45000000000005,3.3443000000000023,1.0,4.0,6.79317412396815
168,CHEMBL431844,Nc1c2c(nc3ccccc13)C1CCC2C1,active,210.27999999999994,3.181700000000002,1.0,2.0,7.501689446210399
169,CHEMBL80247,CN1c2ccc(OC(=O)Nc3ccccc3)cc2[C@]2(C)CCNC12,active,323.3960000000001,3.3244000000000016,2.0,4.0,7.860120913598763
170,CHEMBL418917,CN1CC[C@@]2(C)c3cc(OC(=O)Nc4ccccc4)ccc3NC12,active,323.396,3.6423000000000014,2.0,4.0,7.38933983691012
171,CHEMBL77896,CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(Cc3ccccc3)C1N2Cc1ccccc1,intermediate,427.54800000000006,4.914700000000005,1.0,4.0,5.962573502059376
172,CHEMBL369661,Nc1c2c(nc3c(Cl)cccc13)CCCC2,active,232.71399999999997,3.3492000000000015,1.0,2.0,7.161780778092374
173,CHEMBL502,COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2,active,379.50000000000017,4.361100000000004,0.0,4.0,8.63264407897398
174,CHEMBL74089,CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCNC1N2C,active,261.325,1.4317,2.0,4.0,7.6777807052660805
175,CHEMBL134057,Nc1c2c(nc3cccc(Cl)c13)CCCC2,active,232.7139999999999,3.3492000000000015,1.0,2.0,8.0268721464003
176,CHEMBL76640,CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(C)C1N2C,intermediate,275.352,1.7739,1.0,4.0,5.004803708402821
177,CHEMBL76241,CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(Cc3ccccc3)C1N2C,active,351.45,3.3443000000000023,1.0,4.0,6.481486060122113
178,CHEMBL431784,CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)C1N2,active,261.32499999999993,1.7496,2.0,4.0,7.246416941107094
179,CHEMBL51934,Nc1c2c(nc3ccccc13)CCCC2O,active,214.26799999999994,2.1867000000000005,2.0,3.0,6.785156151952302
180,CHEMBL352500,Nc1c2c(nc3cc(Cl)ccc13)C1CCC2C1,active,244.72499999999997,3.8351000000000015,1.0,2.0,8.346787486224656
181,CHEMBL292314,Nc1c2c(nc3cc(Cl)ccc13)CCCC2,active,232.71399999999994,3.3492000000000015,1.0,2.0,8.744727494896694
182,CHEMBL355740,Nc1c2c(nc3c(Cl)cccc13)C1CCC2C1,active,244.725,3.8351000000000015,1.0,2.0,7.074172425375258
183,CHEMBL54727,CN1CC[C@@]2(C)c3cc(OC(=O)Nc4ccccc4)ccc3N(C)C12,active,337.42300000000006,3.6666000000000025,1.0,4.0,7.619788758288394
184,CHEMBL75919,CN1CC[C@]2(C)c3cc(OC(=O)Nc4ccccc4)ccc3N(C)C12,intermediate,337.42300000000006,3.6666000000000025,1.0,4.0,5.455931955649724
185,CHEMBL309351,C[C@]12CCNC1Nc1ccc(OC(=O)Nc3ccccc3)cc12,active,309.369,3.3001000000000014,3.0,4.0,6.636388020107856
186,CHEMBL75743,CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCNC1N2,intermediate,247.29799999999997,1.4073999999999998,3.0,4.0,5.826813731587726
187,CHEMBL76135,C[C@@]12CCN(Cc3ccccc3)C1N(Cc1ccccc1)c1ccc(OC(=O)Nc3ccccc3)cc12,inactive,489.6190000000002,6.807400000000007,1.0,4.0,4.385841290490825
188,CHEMBL440497,CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(Cc3ccccc3)C1N2Cc1ccccc1,intermediate,427.54800000000006,4.914700000000005,1.0,4.0,5.448550002027125
189,CHEMBL368196,Nc1c2c(nc3cccc(Cl)c13)C1CCC2C1,active,244.72499999999994,3.8351000000000015,1.0,2.0,7.374687549038326
190,CHEMBL62084,Nc1c2c(nc3ccc(Cl)cc13)CCCC2,active,232.7139999999999,3.3492000000000015,1.0,2.0,6.129011186239425
191,CHEMBL172118,Nc1c2c(nc3ccc(Cl)cc13)C1CCC2C1,intermediate,244.72499999999994,3.8351000000000015,1.0,2.0,5.958607314841775
192,CHEMBL1202875,Cl.Cl.O.c1ccc(CN2CCC(CCOc3ccc(-c4ccccc4)nn3)CC2)cc1,active,373.5000000000001,4.824700000000004,0.0,4.0,6.1487416512809245
193,CHEMBL436367,Nc1c2c(nc3c1CCCO3)CCCC2,active,204.27299999999994,1.8676000000000001,1.0,3.0,6.341988603342887
194,CHEMBL132365,COc1cccc2nc3c(c(N)c12)CCCC3,active,228.29499999999993,2.7044000000000006,1.0,3.0,6.211124884224583
195,CHEMBL3215535,Cl.Cl.c1ccc(CN2CCC(CCNc3ccc(-c4ccccc4)nn3)CC2)cc1,active,372.51600000000013,4.857800000000004,1.0,4.0,6.853871964321762
196,CHEMBL1202865,Cl.Cl.O.c1ccc(CN2CCC(CCNc3cc4c(nn3)-c3ccccc3CCC4)CC2)cc1,active,412.58100000000024,5.346500000000005,1.0,4.0,6.920818753952375
197,CHEMBL133520,Nc1c2c(nc3cccc(F)c13)OCCC2,active,218.2309999999999,2.2811000000000003,1.0,3.0,6.474955192963154
198,CHEMBL130373,Nc1c2c(nc3cnccc13)OCCC2,active,201.22899999999996,1.537,1.0,4.0,7.376750709602099
199,CHEMBL1202884,Cl.Cl.O.c1ccc(CN2CCC(CCNc3cc4ccc5ccccc5c4nn3)CC2)cc1,active,396.5380000000002,5.497200000000005,1.0,4.0,6.721246399047171
200,CHEMBL263198,Nc1c2c(nc3c1CCCC3)CCCC2,active,202.30099999999993,2.4214,1.0,2.0,6.443697499232712
201,CHEMBL133906,Cc1cccc2nc3c(c(N)c12)CCCC3,active,212.29599999999994,3.004220000000002,1.0,2.0,7.00436480540245
202,CHEMBL1204162,Cl.O.c1ccc(CN2CCC(CCN=c3cc4c(n[nH]3)-c3ccccc3C4)CC2)cc1,active,384.52700000000016,4.183900000000003,1.0,3.0,7.130768280269024
203,CHEMBL134240,Nc1c2c(nc3ccc(Cl)cc13)OCCC2,intermediate,234.68599999999992,2.7954000000000008,1.0,3.0,5.008330992620051
204,CHEMBL132030,Nc1c2c(nc3cccc(F)c13)CCCC2,active,216.2589999999999,2.834900000000001,1.0,2.0,7.107905397309519
205,CHEMBL133448,Nc1c2c(nc3ncccc13)CCCC2,active,199.25699999999995,2.0907999999999998,1.0,3.0,6.367542707815276
206,CHEMBL130880,Nc1c2c(nc3c1CCC3)CCCC2,active,188.27399999999994,2.0313,1.0,2.0,6.181774106386045
207,CHEMBL1202874,Cl.Cl.c1ccc(CN2CCC(CCSc3ccc(-c4ccccc4)nn3)CC2)cc1,active,389.5680000000001,5.538000000000006,0.0,4.0,6.327902142064283
208,CHEMBL133441,Nc1c2c(nc3ncccc13)OCCC2,intermediate,201.22899999999996,1.537,1.0,4.0,5.2032869367191035
209,CHEMBL130427,Nc1c2c(nc3cnccc13)CCCC2,intermediate,199.25699999999995,2.0907999999999998,1.0,3.0,5.585026652029182
210,CHEMBL134154,COc1cccc2nc3c(c(N)c12)CCCO3,active,230.26699999999994,2.1506,1.0,4.0,6.217527375833714
211,CHEMBL132260,Nc1c2c(nc3ccccc13)OCCC2,active,200.24099999999993,2.1420000000000003,1.0,3.0,6.575118363368933
212,CHEMBL1204299,Cc1cc(=NCCC2CCN(Cc3ccccc3)CC2)[nH]nc1-c1ccccc1.Cl.Cl.O,active,386.5430000000001,4.5881200000000035,1.0,3.0,7.4089353929735005
213,CHEMBL1204296,CCc1cc(=NCCC2CCN(Cc3ccccc3)CC2)[nH]nc1-c1ccccc1.Cl.Cl.O,active,400.5700000000001,4.842100000000005,1.0,3.0,7.180456064458132
214,CHEMBL1202885,Cl.Cl.O.c1ccc(CN2CCC(CCNc3cc4c(nn3)-c3ccccc3CC4)CC2)cc1,active,398.5540000000002,4.956400000000005,1.0,4.0,6.721246399047171
215,CHEMBL337453,Nc1c2c(nc3cccc(Cl)c13)OCCC2,active,234.68599999999992,2.7954000000000017,1.0,3.0,6.504455662453552
216,CHEMBL335922,Nc1c2c(nc3c1CCCO3)CCC2,intermediate,190.24599999999995,1.4775,1.0,3.0,5.950781977329818
217,CHEMBL132619,Cc1cccc2nc3c(c(N)c12)CCCO3,active,214.26799999999994,2.4504200000000003,1.0,3.0,6.823908740944319
218,CHEMBL293316,C=CC[N+](C)(C)c1cccc(OC)c1.[Br-],inactive,192.28199999999998,2.4481,0.0,1.0,5.0
219,CHEMBL61515,C=CCC[N+](C)(C)c1ccccc1O.[Br-],inactive,192.28199999999998,2.535200000000001,1.0,1.0,5.0
220,CHEMBL442361,COc1ccc([N+](C)(C)Cc2ccccc2)cc1.[Br-],inactive,242.342,3.4623000000000017,0.0,1.0,5.0
221,CHEMBL58034,C[N+](C)(C)Cc1cccc(O)c1.[Br-],inactive,166.24399999999997,1.5984,1.0,1.0,5.0
222,CHEMBL61965,COc1ccc(C(=O)COc2ccc([N+](C)(C)Cc3ccccc3)cc2)cc1OC.[Br-],inactive,406.5020000000001,4.732600000000005,0.0,4.0,5.0
223,CHEMBL59790,COc1ccc(C(=O)CCc2ccc([N+](C)(C)C)cc2)cc1OC.[Br-],intermediate,328.4320000000001,3.716000000000003,0.0,3.0,5.522878745280337
224,CHEMBL62210,CC(=O)Oc1ccc([N+](C)(C)Cc2ccccc2)cc1.[Br-],inactive,270.352,3.3790000000000022,0.0,2.0,5.0
225,CHEMBL57003,C=CC[N+](C)(C)c1ccc(OC(C)=O)cc1.[Br-],inactive,220.29199999999997,2.3648000000000007,0.0,2.0,5.0
226,CHEMBL291783,C[N+](C)(Cc1ccccc1)c1ccccc1O.[Br-],inactive,228.315,3.159300000000002,1.0,1.0,5.0
227,CHEMBL294498,C=CC[N+](C)(C)Cc1cccc(O)c1.[Br-],inactive,192.282,2.1546000000000003,1.0,1.0,5.0
228,CHEMBL300170,COc1ccc(C(=O)CCc2ccc([N+](C)(C)Cc3ccccc3)cc2)cc1OC.[Br-],intermediate,404.5300000000001,5.286400000000005,0.0,3.0,5.886056647693163
229,CHEMBL61312,C=CC[N+](C)(C)c1cccc(O)c1.[Br-],intermediate,178.255,2.1451000000000002,1.0,1.0,5.522878745280337
230,CHEMBL293268,COc1cccc(C[N+](C)(C)Cc2ccccc2)c1.[Br-],inactive,256.36899999999997,3.4718000000000027,0.0,1.0,5.0
231,CHEMBL293751,COc1cccc([N+](C)(C)Cc2ccccc2)c1.[Br-],inactive,242.342,3.4623000000000026,0.0,1.0,5.0
232,CHEMBL59192,C=CC[N+](C)(C)c1cccc(OC(C)=O)c1.[Br-],active,220.29199999999997,2.3648,0.0,2.0,6.0
233,CHEMBL300176,COc1cccc(C[N+](C)(C)C)c1.[Br-],inactive,180.271,1.9014,0.0,1.0,5.0
234,CHEMBL61905,COc1ccccc1[N+](C)(C)Cc1ccccc1.[Br-],inactive,242.34199999999998,3.4623000000000026,0.0,1.0,5.0
235,CHEMBL58511,C=CC[N+](C)(C)c1ccc(OCC(=O)c2ccc(OC)c(OC)c2)cc1.[Br-],inactive,356.44200000000006,3.7184000000000026,0.0,4.0,5.0
236,CHEMBL59074,COc1ccc(C(=O)CCc2cccc([N+](C)(C)Cc3ccccc3)c2)cc1OC.[Br-],intermediate,404.53000000000014,5.286400000000005,0.0,3.0,5.982966660701219
237,CHEMBL294674,C=C(C)C[N+](C)(C)c1ccccc1O.[Br-],inactive,192.28199999999998,2.535200000000001,1.0,1.0,5.0
238,CHEMBL57842,C=CC[N+](C)(C)c1ccc(OC)cc1.[Br-],inactive,192.28199999999998,2.4481,0.0,1.0,5.0
239,CHEMBL299898,CC(=O)Oc1ccccc1[N+](C)(C)Cc1ccccc1.[Br-],inactive,270.352,3.3790000000000022,0.0,2.0,5.0
240,CHEMBL60596,C=CC[N+](C)(C)c1ccccc1O.[Br-],intermediate,178.255,2.1451000000000007,1.0,1.0,5.732828271596986
241,CHEMBL62031,COc1ccc(C(=O)COc2cccc([N+](C)(C)C)c2)cc1OC.[Br-],inactive,330.4040000000001,3.162200000000002,0.0,4.0,5.0
242,CHEMBL60074,COc1ccc(C(=O)COc2cccc([N+](C)(C)Cc3ccccc3)c2)cc1OC.[Br-],active,406.5020000000002,4.732600000000005,0.0,4.0,6.481486060122113
243,CHEMBL59490,C=CC[N+](C)(C)Cc1cccc(OC)c1.[Br-],inactive,206.309,2.4576000000000002,0.0,1.0,5.0
244,CHEMBL61180,C[N+](C)(Cc1ccccc1)Cc1cccc(O)c1.[Br-],inactive,242.34199999999998,3.168800000000002,1.0,1.0,5.0
245,CHEMBL60180,COc1ccc(C(=O)COc2ccc([N+](C)(C)C)cc2)cc1OC.[Br-],inactive,330.40400000000005,3.162200000000002,0.0,4.0,5.0
246,CHEMBL294152,C=C(C)C[N+](C)(C)c1ccccc1OC.[Br-],inactive,206.30899999999997,2.8382000000000014,0.0,1.0,5.0
247,CHEMBL305386,C=C(C)C[N+](C)(C)c1cccc(OC)c1.[Br-],inactive,206.30899999999997,2.8382000000000014,0.0,1.0,5.0
248,CHEMBL294897,C[N+](C)(Cc1ccccc1)c1ccc(O)cc1.[Br-],inactive,228.315,3.1593000000000018,1.0,1.0,5.0
249,CHEMBL58190,CC(=O)Oc1cccc([N+](C)(C)Cc2ccccc2)c1.[Br-],inactive,270.352,3.3790000000000022,0.0,2.0,5.0
250,CHEMBL60745,CC[N+](C)(C)c1cccc(O)c1.[Br-],intermediate,166.24399999999997,1.9790000000000003,1.0,1.0,5.402304814074488
251,CHEMBL58252,C=CC[N+](C)(C)c1ccc(O)cc1.[Br-],inactive,178.255,2.1451000000000002,1.0,1.0,5.0
252,CHEMBL58194,C=CC[N+](C)(C)c1ccccc1OC.[Br-],active,192.28199999999998,2.4481,0.0,1.0,6.0
253,CHEMBL61126,C=C(C)C[N+](C)(C)c1cccc(O)c1.[Br-],inactive,192.28199999999998,2.5352000000000006,1.0,1.0,5.0
254,CHEMBL294251,COc1ccc(C(=O)CCc2cccc([N+](C)(C)C)c2)cc1OC.[Br-],inactive,328.4320000000001,3.716000000000003,0.0,3.0,5.0
255,CHEMBL60874,C[N+](C)(Cc1ccccc1)c1cccc(O)c1.[Br-],inactive,228.315,3.1593000000000018,1.0,1.0,5.0
256,CHEMBL294292,C=C(C)C[N+](C)(C)c1ccc(O)cc1.[Br-],inactive,192.28199999999998,2.5352000000000006,1.0,1.0,5.0
257,CHEMBL299435,C[C@@H]1C(=O)N(C(=O)C2CC2)[C@H]2CCN(C(=O)[C@@H]3CCCN3S(=O)(=O)c3cccc4c(N(C)C)cccc34)[C@H]12,inactive,538.6700000000002,2.4433000000000007,0.0,6.0,4.0
258,CHEMBL305670,CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN[C@@H]1N2C,active,261.325,1.4317,2.0,4.0,7.638272163982407
259,CHEMBL75729,CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(CCc3ccccc3)[C@@H]1N2C,active,365.477,3.3868000000000027,1.0,4.0,6.823908740944319
260,CHEMBL74950,COc1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)[C@@H]2N3C)cc1,active,367.4490000000001,3.675200000000002,1.0,5.0,6.638272163982407
261,CHEMBL74107,CCCCCCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C,active,373.54100000000017,4.5046000000000035,1.0,4.0,7.823908740944319
262,CHEMBL301610,CC(=O)N1C(=O)[C@@H](C)[C@@H]2[C@@H]1CCN2C(=O)[C@@H]1CCCN1S(=O)(=O)c1cccc2c(N(C)C)cccc12,inactive,512.6320000000002,2.053200000000001,0.0,6.0,4.0
263,CHEMBL74257,CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(Cc3ccccc3)[C@@H]1N2C,active,351.45,3.3443000000000023,1.0,4.0,6.721246399047171
264,CHEMBL307721,C=CCN1CC[C@@]2(C)c3cc(OC(=O)NC)ccc3N(C)[C@@H]12,active,301.39000000000004,2.3301000000000007,1.0,4.0,7.494850021680094
265,CHEMBL308503,CN1CC[C@@]2(C)c3cc(OC(=O)NC(C)(C)C)ccc3N(C)[C@@H]12,inactive,317.43300000000005,2.9426000000000014,1.0,4.0,4.494850021680094
266,CHEMBL308043,CN(C)C(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C,active,289.37899999999996,2.1161000000000003,0.0,4.0,6.508638306165727
267,CHEMBL74926,CN1CC[C@@]2(C)c3cc(OC(=O)Nc4ccccc4)ccc3N(C)[C@@H]12,active,337.42300000000006,3.6666000000000025,1.0,4.0,7.443697499232712
268,CHEMBL340542,COc1ccc(C(=O)n2cc(/C=C3\CN(Cc4ccccc4)CCC3=O)c3ccccc32)cc1,inactive,450.5380000000002,5.196800000000005,0.0,5.0,4.154901959985743
269,CHEMBL128894,O=C1CCN(Cc2ccccc2)C/C1=C\c1cccn1C(=O)c1ccccc1,inactive,370.4520000000001,4.035000000000004,0.0,4.0,4.522878745280337
270,CHEMBL340866,O=C1/C(=C/c2ccc[nH]2)CN(Cc2ccccc2)C/C1=C\c1ccc[nH]1,inactive,343.43,3.894700000000002,2.0,2.0,4.7447274948966935
271,CHEMBL337002,N#Cc1ccc(C(=O)n2cc(/C=C3\CN(Cc4ccccc4)CCC3=O)c3ccccc32)cc1,inactive,445.5220000000002,5.059880000000004,0.0,5.0,4.698970004336019
272,CHEMBL422971,O=C1/C(=C/c2cc[nH]c2)CN(Cc2ccccc2)C/C1=C\c1cc[nH]c1,intermediate,343.43,3.894700000000002,2.0,2.0,5.221848749616356
273,CHEMBL340854,O=C1CCN(Cc2ccccc2)C/C1=C\c1c[nH]c2ccc(OCc3ccccc3)cc12,inactive,422.5280000000002,5.605300000000005,1.0,3.0,4.6020599913279625
274,CHEMBL340599,O=C1CCN(Cc2ccccc2)C/C1=C\c1cn(C(=O)c2ccc(Cl)cc2)c2ccccc12,inactive,454.9570000000001,5.841600000000005,0.0,4.0,4.301029995663981
275,CHEMBL128292,O=C1CCN(Cc2ccccc2)C/C1=C\c1cn(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc12,inactive,465.5090000000002,5.0964000000000045,0.0,6.0,4.301029995663981
276,CHEMBL348318,CN1CCC(C2Cc3ccccc3C2=O)CC1,intermediate,229.32299999999995,2.383400000000001,0.0,2.0,5.481486060122113
277,CHEMBL263322,CN1CCC(CCCC2Cc3ccccc3C2=O)CC1,active,271.40400000000005,3.5537000000000027,0.0,2.0,8.823908740944319
278,CHEMBL340216,COc1ccc2[nH]cc(/C=C3\CN(Cc4ccccc4)CCC3=O)c2c1,intermediate,346.4300000000001,4.034900000000003,1.0,3.0,5.221848749616356
279,CHEMBL131286,O=C1CCN(Cc2ccccc2)C/C1=C\c1cn(C(=O)c2ccc(F)cc2)c2ccccc12,inactive,438.5020000000001,5.327300000000005,0.0,4.0,4.221848749616356
280,CHEMBL131318,COc1ccc2c(c1)c(/C=C1\CN(Cc3ccccc3)CCC1=O)cn2C(=O)c1ccccc1,inactive,450.53800000000024,5.196800000000004,0.0,5.0,4.096910013008056
281,CHEMBL340929,CC(C)(C)OC(=O)n1cc(/C=C2\CN(Cc3ccccc3)CCC2=O)c2ccccc21,inactive,416.5210000000002,5.282900000000005,0.0,5.0,4.522878745280337
282,CHEMBL156157,CN1CCN(CC2Cc3ccccc3C2=O)CC1,active,244.33799999999997,1.289,0.0,3.0,7.026872146400302
283,CHEMBL129684,CC(=O)n1cc(/C=C2\CN(Cc3ccccc3)CCC2=O)c2ccccc21,inactive,358.4410000000001,4.159800000000003,0.0,4.0,4.958607314841775
284,CHEMBL155121,CC1CCN(Cc2cccc3ccccc23)CC1,active,239.36199999999997,4.071700000000003,0.0,1.0,6.657577319177793
285,CHEMBL153865,CN1CCC(C[C@@H]2Cc3ccccc3C2=O)CC1,active,243.34999999999997,2.773500000000001,0.0,2.0,8.275724130399212
286,CHEMBL157410,CN1CCC(CC2=Cc3ccccc3C2)CC1,intermediate,227.35099999999997,3.3580000000000023,0.0,1.0,5.356547323513812
287,CHEMBL155945,CN1CCC(CC/C=C2\Cc3ccccc3C2=O)CC1,active,269.388,3.4738000000000024,0.0,2.0,9.086186147616283
288,CHEMBL158232,CC1CCN(Cc2ccccc2)CC1,active,189.30199999999996,2.9185000000000016,0.0,1.0,8.275724130399212
289,CHEMBL340409,O=C1CCN(Cc2ccccc2)C/C1=C\c1ccc[nH]1,inactive,266.344,2.873100000000001,1.0,2.0,4.958607314841775
290,CHEMBL335329,O=C1CCN(Cc2ccccc2)C/C1=C\c1ccn(C(=O)c2ccccc2)c1,inactive,370.4520000000001,4.035000000000004,0.0,4.0,4.522878745280337
291,CHEMBL155768,CC1CCN(C(=O)c2ccccc2)CC1,inactive,203.28499999999997,2.558700000000001,0.0,1.0,5.0
292,CHEMBL130831,O=C1CCN(Cc2ccccc2)C/C1=C\c1cn(C(=O)c2ccccc2)c2ccccc12,inactive,420.5120000000001,5.188200000000005,0.0,4.0,4.154901959985743
293,CHEMBL155746,CN1CCC(/C=C/C=C2\Cc3ccccc3C2=O)CC1,active,267.37199999999996,3.2498000000000022,0.0,2.0,8.522878745280337
294,CHEMBL347354,CC1CCN(Cc2ccccc2[N+](=O)[O-])CC1,active,234.29899999999995,2.8267000000000007,0.0,3.0,6.795880017344075
295,CHEMBL130738,Cc1[nH]c(C)c(/C=C2\CN(Cc3ccccc3)CCC2=O)c1C=O,inactive,322.4080000000001,3.3024400000000025,1.0,3.0,4.522878745280337
296,CHEMBL158174,Cc1ccccc1CN1CCC(C)CC1,active,203.32899999999995,3.2269200000000016,0.0,1.0,8.0
297,CHEMBL345241,CC1CCN(CC2CCCCC2)CC1,active,195.34999999999994,3.298600000000002,0.0,1.0,8.050609993355087
298,CHEMBL156763,CC1CCN(CC2Cc3ccccc3C2=O)CC1,active,243.34999999999997,2.773500000000001,0.0,2.0,6.318758762624412
299,CHEMBL343237,CC1CCN(CCc2ccccc2)CC1,active,203.32899999999998,2.961000000000001,0.0,1.0,6.7447274948966935
300,CHEMBL345905,CN1CCC(C[C@H]2Cc3ccccc3C2=O)CC1,active,243.34999999999997,2.773500000000001,0.0,2.0,8.113509274827518
301,CHEMBL128172,O=C1CCN(Cc2ccccc2)C/C1=C\c1c[nH]c2ccccc12,intermediate,316.40400000000005,4.026300000000003,1.0,2.0,5.096910013008056
302,CHEMBL157017,CN1CCC(=C2Cc3ccccc3C2=O)CC1,intermediate,227.30699999999996,2.4476000000000004,0.0,2.0,5.920818753952375
303,CHEMBL155128,CC1CCN(Cc2ccc3ccccc3c2)CC1,intermediate,239.36199999999997,4.071700000000003,0.0,1.0,5.5376020021010435
304,CHEMBL345847,CN1CCC(CCN2C(=O)c3ccccc3C2=O)CC1,active,272.34800000000007,2.0145,0.0,3.0,9.045757490560675
305,CHEMBL158252,CN1CCC(CCC2C(=O)Nc3ccccc3C2=O)CC1,active,286.3750000000001,2.5596000000000005,1.0,3.0,8.3767507096021
306,CHEMBL156874,CN1CCC(/C=C2\Cc3ccccc3C2=O)CC1,active,241.33399999999997,2.693600000000001,0.0,2.0,8.075720713938118
307,CHEMBL341251,O=C1CCN(Cc2ccccc2)C/C1=C\c1cc[nH]c1,intermediate,266.344,2.873100000000001,1.0,2.0,5.221848749616356
308,CHEMBL445124,O=C1CCN(Cc2ccccc2)C/C1=C\c1cn(Cc2ccccc2)c2ccccc12,inactive,406.5290000000001,5.548000000000005,0.0,3.0,4.0
309,CHEMBL92142,c1ccc(CN2CCC(CCc3nccc4ccccc34)CC2)cc1,active,330.47500000000014,5.079600000000005,0.0,2.0,6.657992070982661
310,CHEMBL553187,CN(CCCCCNc1ccc(-c2ccccc2)nn1)Cc1ccccc1.Cl,active,360.5050000000001,4.857800000000004,1.0,4.0,6.031517051446065
311,CHEMBL130956,Cc1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)[C@@H]2N3C)cc1,active,351.45000000000005,3.9750200000000024,1.0,4.0,6.853871964321762
312,CHEMBL93936,c1ccc(CN2CCC(CCc3noc4cc(N5CCOCC5)ccc34)CC2)cc1,active,405.54200000000026,4.509200000000004,0.0,5.0,9.097018600202498
313,CHEMBL335167,CCc1cccc(CC)c1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C,intermediate,393.5310000000002,4.791400000000004,1.0,4.0,5.823908740944319
314,CHEMBL92629,c1ccc(CN2CCC(CNc3noc4ccccc34)CC2)cc1,active,321.42400000000015,4.151900000000003,1.0,4.0,6.49499933607313
315,CHEMBL130270,CC(C)c1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C,active,379.50400000000013,4.7900000000000045,1.0,4.0,7.823908740944319
316,CHEMBL340867,Cc1cccc(C)c1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C,active,365.47700000000015,4.283440000000003,1.0,4.0,6.105130343254747
317,CHEMBL330004,Brc1ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc2c1,active,399.33200000000005,5.435100000000005,0.0,3.0,7.301029995663981
318,CHEMBL93123,O=C(Nc1ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc2c1)c1ccccc1,active,439.55900000000014,5.924900000000005,1.0,4.0,8.027010773144651
319,CHEMBL420625,Nc1ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc2c1,active,335.45100000000014,4.254800000000004,1.0,4.0,7.698970004336019
320,CHEMBL92460,c1ccc(CN2CCC(CCc3noc4ccccc34)CC2)cc1,active,320.4360000000001,4.6726000000000045,0.0,3.0,7.26003230324049
321,CHEMBL340391,CCc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C,active,365.47700000000015,4.229000000000004,1.0,4.0,8.0
322,CHEMBL92955,O=S(=O)(Nc1ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc2c1)c1ccccc1,active,475.61400000000015,5.473400000000005,1.0,5.0,7.853871964321762
323,CHEMBL131210,Cc1cc(C)cc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)[C@@H]2N3C)c1,active,365.47700000000015,4.283440000000003,1.0,4.0,7.107905397309519
324,CHEMBL126939,C(=C/C1CCN(Cc2ccccc2)CC1)\c1noc2ccccc12,active,318.42,4.753200000000004,0.0,3.0,6.678008252452735
325,CHEMBL329531,c1ccc(CN2CCC(CCc3ncnc4ccccc34)CC2)cc1,active,331.46300000000014,4.474600000000004,0.0,3.0,6.467997690417565
326,CHEMBL418955,COc1ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc2c1,active,350.4620000000001,4.681200000000004,0.0,4.0,8.08097423541264
327,CHEMBL92663,NC(=O)c1ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc2c1,active,363.46100000000007,3.771500000000003,1.0,4.0,8.056011124926227
328,CHEMBL131598,Cc1cccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)[C@@H]2N3C)c1,active,351.4500000000001,3.9750200000000033,1.0,4.0,7.552841968657781
329,CHEMBL543711,Cl.c1ccc(-c2ccc(NCCCCCN3CCc4ccccc4C3)nn2)cc1,inactive,372.51599999999996,4.784100000000003,1.0,4.0,4.327902142064283
330,CHEMBL335962,Cc1cccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)[C@@H]2N3C)c1C,active,365.47700000000015,4.283440000000004,1.0,4.0,7.638272163982407
331,CHEMBL131825,CN(C(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C)c1ccccc1,active,351.45000000000005,3.6909000000000027,0.0,4.0,6.161150909262744
332,CHEMBL93619,COc1cccc2c(CCC3CCN(Cc4ccccc4)CC3)noc12,active,350.4620000000001,4.681200000000004,0.0,4.0,8.14898639317633
333,CHEMBL134251,CNC(=O)Oc1cc2c(cc1C)N(C)[C@H]1N(C)CC[C@@]21C,inactive,289.3790000000001,2.08232,1.0,4.0,5.0
334,CHEMBL337675,Cc1ccc(C)c(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)[C@@H]2N3C)c1,active,365.47700000000015,4.283440000000003,1.0,4.0,7.585026652029182
335,CHEMBL94186,COc1ccc2onc(CCC3CCN(Cc4ccccc4)CC3)c2c1,active,350.46200000000005,4.681200000000005,0.0,4.0,8.143029566517507
336,CHEMBL92463,Oc1ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc2c1,active,336.4350000000001,4.378200000000004,1.0,4.0,7.585026652029182
337,CHEMBL335220,Cc1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)[C@@H]2N3C)c(C)c1,active,365.4770000000001,4.283440000000003,1.0,4.0,7.853871964321762
338,CHEMBL130363,Cc1cc(C)c(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)[C@@H]2N3C)c(C)c1,intermediate,379.50400000000013,4.591860000000004,1.0,4.0,5.886056647693163
339,CHEMBL92958,c1ccc(CN2CCC(CCc3n[nH]c4ccccc34)CC2)cc1,active,319.4520000000001,4.407700000000004,1.0,2.0,6.9209997476961505
340,CHEMBL130672,Cc1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)[C@@H]2N3C)cc1C,active,365.4770000000001,4.283440000000003,1.0,4.0,7.508638306165727
341,CHEMBL94059,c1ccc(CN2CCC(COc3noc4ccccc34)CC2)cc1,intermediate,322.40800000000013,4.118800000000004,0.0,4.0,5.588000032061663
342,CHEMBL132531,Cc1cc2c(cc1OC(=O)Nc1ccccc1)[C@]1(C)CCN(C)[C@@H]1N2C,active,351.45000000000016,3.9750200000000033,1.0,4.0,6.585026652029182
343,CHEMBL132285,CN(C)Cc1cc2c(cc1OC(=O)Nc1ccccc1)[C@]1(C)CCN(C)[C@@H]1N2C,intermediate,394.5190000000002,3.728200000000003,1.0,5.0,5.6020599913279625
344,CHEMBL433379,Cc1ccc2onc(CCC3CCN(Cc4ccccc4)CC3)c2c1,active,334.4630000000001,4.981020000000005,0.0,3.0,8.108016769148033
345,CHEMBL129837,CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)[C@@H]2N3C)cc1,active,379.50400000000013,4.7900000000000045,1.0,4.0,6.119186407719209
346,CHEMBL328102,c1ccc(CN2CCC(CCc3nsc4ccccc34)CC2)cc1,active,336.50400000000013,5.141100000000005,0.0,3.0,7.010016541698601
347,CHEMBL130458,Cc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C,active,351.4500000000001,3.9750200000000033,1.0,4.0,8.0
348,CHEMBL92775,N#Cc1ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc2c1,active,345.44600000000014,4.544280000000004,0.0,4.0,6.995979726746758
349,CHEMBL92736,CC(=O)Nc1ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc2c1,active,377.48800000000006,4.631000000000004,1.0,4.0,8.552997101533837
350,CHEMBL91291,Cc1cc2onc(CCC3CCN(Cc4ccccc4)CC3)c2cc1C,active,348.4900000000002,5.289440000000005,0.0,3.0,8.237021509132257
351,CHEMBL413765,CCCCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(CC)[C@@H]1C2,active,344.4990000000002,4.263300000000004,1.0,3.0,7.698970004336019
352,CHEMBL359198,CCCCCCNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(CC)[C@H]1C2,active,344.4990000000002,4.263300000000004,1.0,3.0,6.632644078973981
353,CHEMBL609671,CCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)C1N2C,active,317.433,2.9442000000000013,1.0,4.0,6.818156412055227
354,CHEMBL609672,CC(C)NC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)C1N2C,inactive,303.406,2.552500000000001,1.0,4.0,4.455931955649724
355,CHEMBL612098,CCN(CC)C(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)C1N2C,inactive,317.433,2.896300000000001,0.0,4.0,4.3979400086720375
356,CHEMBL612099,CN(C(=O)NCc1ccccc1)C(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)C1N2C,intermediate,408.50200000000024,3.3961000000000023,1.0,5.0,5.200659450546418
357,CHEMBL612100,CN1CC[C@@]2(C)c3cc(OC(=O)NCc4ccccc4)ccc3N(C)C12,active,351.45000000000005,3.3443000000000023,1.0,4.0,6.337242168318426
358,CHEMBL539109,CNC(=O)Oc1ccc2c(c1)[C@]1(C)CC[N+](C)(C)C1N2C.COS(=O)(=O)[O-],active,290.38699999999994,1.9185,1.0,3.0,7.468521082957745
359,CHEMBL609409,CN1CC[C@@]2(C)c3cc(OC(=O)Nc4ccc(Cl)cc4)ccc3N(C)C12,intermediate,371.8680000000001,4.320000000000003,1.0,4.0,5.7447274948966935
360,CHEMBL609149,CN(C)C(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)C1N2C,active,289.37899999999996,2.1161000000000003,0.0,4.0,6.013228265733755
361,CHEMBL609150,CCCCCCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)C1N2C,active,373.54100000000017,4.5046000000000035,1.0,4.0,6.958607314841775
362,CHEMBL140020,C=CC[N+](C)(C)c1ccc(CCC(=O)CCc2ccc([N+](C)(C)CC=C)cc2)cc1,active,406.6140000000001,5.3269000000000055,0.0,1.0,8.096910013008056
363,CHEMBL609668,COc1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)C2N3C)cc1,intermediate,367.4490000000001,3.675200000000002,1.0,5.0,5.769551078621726
364,CHEMBL542467,CNC(=O)Oc1cccc(CN(C)CCCCCCCCCOc2ccc3c(=O)c4ccccc4oc3c2)c1.Cl,active,530.6650000000003,6.905900000000008,1.0,6.0,7.931814138253839
365,CHEMBL540833,CNC(=O)Oc1ccc2c(c1)CN(CCCOc1ccc3c(=O)c4ccccc4oc3c1)CC2.Cl,active,458.5140000000002,4.491600000000004,1.0,6.0,7.906578314837765
366,CHEMBL127465,CN(CCCOc1ccc2c(=O)c3ccccc3oc2c1)Cc1cccc(OC(=O)NCCCCCCCCN2CCOCC2)c1,active,629.798,6.608300000000006,1.0,8.0,7.562249437179612
367,CHEMBL340427,CNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(=O)c4ccccc4oc3c2)c1,active,446.5030000000001,4.565300000000004,1.0,6.0,9.522878745280337
368,CHEMBL544592,CNC(=O)Oc1cccc(CN(C)CCCOc2ccc(C(=O)c3ccccc3)cc2)c1.Cl,active,432.52000000000004,4.536700000000004,1.0,5.0,8.267606240177031
369,CHEMBL124933,CNC(=O)Oc1cccc(CN(C)CCCCCCOc2ccc3c(=O)c4ccccc4oc3c2)c1,active,488.5840000000002,5.735600000000006,1.0,6.0,8.853871964321762
370,CHEMBL542220,CNC(=O)Oc1cccc(CN(C)CCCOc2ccc3ccccc3c2)c1.Cl,active,378.472,4.458900000000003,1.0,4.0,7.083019952679618
371,CHEMBL127857,CN(CCCOc1ccc2c(=O)c3ccccc3oc2c1)Cc1cccc(OC(=O)NCCCCCCCCCN2CCOCC2)c1,active,643.8249999999999,6.998400000000007,1.0,8.0,7.533132379645891
372,CHEMBL557405,CNC(=O)Oc1cccc(CN(C)CCCCCCCCOc2ccc3c(=O)c4ccccc4oc3c2)c1.Cl,active,516.6380000000003,6.515800000000008,1.0,6.0,8.167491087293763
373,CHEMBL340228,CN(CCCOc1ccc2c(=O)c3ccccc3oc2c1)Cc1cccc(OC(=O)NCCCCCCN2CCOCC2)c1,active,601.7440000000001,5.828100000000005,1.0,8.0,7.675717544702307
374,CHEMBL544126,CNC(=O)Oc1cccc(CN(C)CCCOc2cccc(Cc3ccccc3)c2)c1.Cl,active,418.53700000000003,4.896500000000005,1.0,4.0,7.607303046740334
375,CHEMBL543655,CNC(=O)Oc1cccc(CN(C)CCCCCCCOc2ccc3c(=O)c4ccccc4oc3c2)c1.Cl,active,502.6110000000002,6.125700000000006,1.0,6.0,9.494850021680094
376,CHEMBL124156,CNC(=O)Oc1cccc(CN(C)CCCOc2ccc(-c3ccccc3)cc2)c1,active,404.51,4.972700000000005,1.0,4.0,7.262807357295262
377,CHEMBL340171,CN(CCCOc1ccc2c(=O)c3ccccc3oc2c1)Cc1cccc(OC(=O)NCCCCCCCN2CCOCC2)c1,active,615.7710000000001,6.218200000000006,1.0,8.0,7.581698708680254
378,CHEMBL539045,CNC(=O)Oc1cccc(CN(C)CCCOc2ccccc2)c1.Cl,active,328.4119999999999,3.3057000000000016,1.0,4.0,7.099086932262331
379,CHEMBL553803,CNC(=O)Oc1cccc(CN(C)CC#CCOc2ccc3c(=O)c4ccccc4oc3c2)c1.Cl,active,456.49800000000016,4.178600000000004,1.0,6.0,6.6777807052660805
380,CHEMBL544823,CNC(=O)Oc1cccc(CN(C)CCCCCCCCCCOc2ccc3c(=O)c4ccccc4oc3c2)c1.Cl,active,544.6920000000003,7.296000000000008,1.0,6.0,7.661543506395395
381,CHEMBL99581,CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)C1N2C=O,active,289.335,1.3005,1.0,4.0,6.411728293157671
382,CHEMBL174228,CCN(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(CC)Cc1ccccc1C)Cc1ccccc1C,active,663.0480000000002,9.025640000000005,0.0,4.0,7.250031916490597
383,CHEMBL173935,CC[N+](C)(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCC[N+](C)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl,active,733.9540000000004,10.004799999999998,0.0,2.0,7.709965388637482
384,CHEMBL176521,CC[N+](C)(CCCCCC(=O)N(CCCCCCCCN(C(=O)CCCCC[N+](C)(CC)Cc1ccccc1OC)C(C)C)C(C)C)Cc1ccccc1OC,active,781.2240000000002,10.272399999999998,0.0,4.0,8.090016305060155
385,CHEMBL319541,CN1CC[C@@]2(C)c3cc(OC(=O)Nc4ccccc4)ccc3N(Cc3ccccc3)C12,active,413.52100000000013,5.2370000000000045,1.0,4.0,6.610302451793614
386,CHEMBL79012,COc1ccc(CN(C)CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(C)Cc2ccc(OC)cc2)cc1,intermediate,666.9920000000004,7.64580000000001,0.0,6.0,5.2399999527072705
387,CHEMBL99655,CN1CC[C@]2(C)c3cc(OC(=O)Nc4ccccc4)ccc3N(Cc3ccccc3)C12,inactive,413.52100000000013,5.2370000000000045,1.0,4.0,4.949891037082132
388,CHEMBL317162,CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(C)C1N2Cc1ccccc1,intermediate,351.45000000000005,3.3443000000000023,1.0,4.0,5.545536267248862
389,CHEMBL143055,CCN(CCCCCC(=O)N(CCCCCCCCN(C(=O)CCCCCN(CC)Cc1ccccc1OC)C(C)C)C(C)C)Cc1ccccc1OC,active,751.1540000000001,9.983199999999998,0.0,6.0,7.739928612014925
390,CHEMBL609977,CC[N+](C)(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCC[N+](C)(CC)Cc1ccccc1[N+](=O)[O-])Cc1ccccc1[N+](=O)[O-].[I-].[I-],active,755.0580000000004,8.514400000000006,0.0,6.0,7.910094888560602
391,CHEMBL174710,COc1ccccc1CN(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(Cc1ccccc1OC)C(C)C)C(C)C,active,723.1000000000003,9.203000000000005,0.0,6.0,7.140021558357979
392,CHEMBL176773,COc1cccc(CN(C)CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(C)Cc2cccc(OC)c2)c1,active,666.9920000000004,7.645800000000009,0.0,6.0,6.170001911302621
393,CHEMBL174046,CC[N+](C)(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCC[N+](C)(CC)Cc1ccccc1C(F)(F)F)Cc1ccccc1C(F)(F)F,active,801.0580000000007,10.735599999999994,0.0,2.0,7.9299621333922445
394,CHEMBL176308,CCN(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(CC)Cc1ccccc1[N+](=O)[O-])Cc1ccccc1[N+](=O)[O-],active,724.9880000000003,8.22520000000001,0.0,8.0,6.0999990348465305
395,CHEMBL137059,CC[N+](C)(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCC[N+](C)(CC)Cc1ccccc1)Cc1ccccc1,active,665.0640000000005,8.698000000000006,0.0,2.0,7.430041181903406
396,CHEMBL263785,CCCOc1ccccc1C[N+](C)(CC)CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCC[N+](C)(CC)Cc1ccccc1OCCC,active,781.2239999999997,10.275599999999999,0.0,4.0,7.7599502278873524
397,CHEMBL173607,CC[N+](C)(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCC[N+](C)(CC)Cc1ccccc1C)Cc1ccccc1C,active,693.1180000000004,9.314840000000002,0.0,2.0,7.779891911959945
398,CHEMBL368075,CCCOc1ccccc1CN(CC)CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(CC)Cc1ccccc1OCCC,active,751.1539999999998,9.9864,0.0,6.0,7.470056598341331
399,CHEMBL100366,CN1CC[C@@]2(C)c3cc(OC(=O)Nc4ccccc4)ccc3N(C=O)C12,active,351.40600000000006,3.193200000000002,1.0,4.0,6.10768273927752
400,CHEMBL173136,CCN(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(CC)Cc1ccccc1C(F)(F)F)Cc1ccccc1C(F)(F)F,intermediate,770.9880000000005,10.446399999999997,0.0,4.0,5.3400001801593495
401,CHEMBL173309,CCN(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(CC)Cc1ccccc1OC)Cc1ccccc1OC,active,695.0460000000003,8.426000000000007,0.0,6.0,7.730020323354676
402,CHEMBL175047,CCN(CCCCCCOCCCCCCCCOCCCCCCN(CC)Cc1ccccc1OC)Cc1ccccc1OC,active,640.9940000000003,9.542400000000002,0.0,6.0,6.69000807121882
403,CHEMBL176585,CCN(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(CC)Cc1ccccc1)Cc1ccccc1,active,634.9940000000004,8.408800000000008,0.0,4.0,7.309981219211305
404,CHEMBL99414,CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(C)C1N2,intermediate,261.32499999999993,1.7496,2.0,4.0,5.658862361259036
405,CHEMBL177052,CCN(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(CC)Cc1ccccc1Cl)Cc1ccccc1Cl,active,703.8840000000002,9.715600000000002,0.0,4.0,6.950007143079858
406,CHEMBL172442,CC[N+](C)(CCCCCCOCCCCCCCCOCCCCCC[N+](C)(CC)Cc1ccccc1OC)Cc1ccccc1OC,active,671.0640000000003,9.831600000000002,0.0,4.0,7.110026361596004
407,CHEMBL173018,CC[N+](C)(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCC[N+](C)(CC)Cc1ccccc1OC)Cc1ccccc1OC,active,725.1160000000004,8.715200000000006,0.0,4.0,7.92009553233328
408,CHEMBL99284,CN1CC[C@]2(C)c3cc(OC(=O)Nc4ccccc4)ccc3NC12,intermediate,323.396,3.6423000000000014,2.0,4.0,5.247605791594637
409,CHEMBL59730,Nc1c2c(nc3cc(Cl)ccc13)-c1ccccc1C2,intermediate,266.73100000000005,4.041600000000002,1.0,2.0,5.180000294489514
410,CHEMBL59782,CCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2,active,330.9030000000002,6.1493000000000055,1.0,2.0,7.886056647693163
411,CHEMBL25629,C[C@]12CC[C@H](O)[C@@](C)(CO)C1C[C@H](O)[C@@]1(C)Oc3cc(-c4cccnc4)oc(=O)c3C(=O)C21,inactive,455.5070000000002,2.1921999999999997,3.0,8.0,4.455931955649724
412,CHEMBL94546,CN1C(=O)Cc2cc3c(CCC4CCN(Cc5ccccc5)CC4)noc3cc21.CS(=O)(=O)O,active,389.49900000000014,4.191500000000003,0.0,4.0,9.318758762624412
413,CHEMBL293842,COc1ccc2c(c1)-c1nc3ccccc3c(N)c1C2,intermediate,262.312,3.3968000000000007,1.0,3.0,5.369999510099088
414,CHEMBL12324,CNC(=O)Oc1ccc2c(c1)OC[C@@H]1CC[N+](C)(C)[C@H]21,intermediate,277.34399999999994,1.9346,1.0,3.0,5.740000204918113
415,CHEMBL62085,Cc1ccc2nc3c(c(N)c2c1)CCCC3,intermediate,212.29599999999994,3.004220000000002,1.0,2.0,5.0915149811213505
416,CHEMBL61929,COc1cc2nc3c(c(N)c2cc1OC)CCCC3,intermediate,258.32099999999997,2.713000000000001,1.0,4.0,5.2839966563652006
417,CHEMBL294745,Nc1ccc2c(N)c3c(nc2c1)-c1ccccc1C3,inactive,247.30100000000002,2.9704000000000015,2.0,3.0,4.539999925177879
418,CHEMBL59977,Nc1c2c(nc3ccc([N+](=O)[O-])cc13)CCCC2,intermediate,243.2659999999999,2.604000000000001,1.0,4.0,5.522878745280337
419,CHEMBL60308,Nc1ccc2nc3c(c(N)c2c1)Cc1ccccc1-3,intermediate,247.301,2.9704000000000015,2.0,3.0,5.229999745811777
420,CHEMBL61561,CCCCCCCNc1c2c(nc3cc(F)ccc13)CCCC2,active,314.4480000000002,5.635000000000005,1.0,2.0,7.346787486224656
421,CHEMBL11514,CNC(=O)Oc1ccc2c(c1)[C@@H]1[C@@H](CCN1C)CO2,inactive,262.30899999999997,1.79,1.0,4.0,4.790000026071145
422,CHEMBL329012,O=C(O)/C=C\C(=O)O.O=C1Cc2cc3c(CCC4CCN(Cc5ccccc5)CC4)noc3cc2N1,active,375.47200000000015,4.167200000000003,1.0,4.0,9.481486060122112
423,CHEMBL60119,Cc1ccc2c(N)c3c(nc2c1)CCCC3,active,212.29599999999996,3.004220000000002,1.0,2.0,7.0
424,CHEMBL61221,CCCCCCCNc1c2c(nc3cc(C)ccc13)CCCC2,active,310.4850000000002,5.804320000000006,1.0,2.0,6.886056647693163
425,CHEMBL294525,CCCCCCCNc1c2c(nc3cc([N+](=O)[O-])ccc13)CCCC2,active,341.4550000000002,5.404100000000005,1.0,4.0,6.5376020021010435
426,CHEMBL274107,CNC(=O)Oc1cccc2c1OC[C@@H]1CCN(C)[C@H]21,active,262.3089999999999,1.79,1.0,4.0,7.6399749108106025
427,CHEMBL24457,COc1cccc(-c2cc3c(c(=O)o2)C(=O)C2[C@@]4(C)CC[C@H](O)[C@@](C)(CO)C4C[C@H](O)[C@@]2(C)O3)c1,inactive,484.54500000000024,2.8058000000000005,3.0,8.0,4.031517051446065
428,CHEMBL268481,CN1CC[C@H]2COc3c(O)cccc3[C@H]21,inactive,205.257,1.7773999999999996,1.0,3.0,4.399999967876858
429,CHEMBL25524,C[C@]12CC[C@H](O)[C@@](C)(CO)C1C[C@H](O)[C@@]1(C)Oc3cc(-c4ccccn4)oc(=O)c3C(=O)C21,inactive,455.5070000000002,2.1921999999999997,3.0,8.0,3.9956786262173574
430,CHEMBL292121,Nc1c2c(nc3ccccc13)-c1ccc(F)cc1C2,active,250.27599999999995,3.527300000000001,1.0,2.0,6.359995853468939
431,CHEMBL61849,CCCCCCCNc1c2c(nc3ccc(C)cc13)CCCC2,active,310.4850000000002,5.804320000000005,1.0,2.0,6.4089353929735005
432,CHEMBL278342,COc1ccc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@@]4(C)C(=O)C=CC(C)(C)[C@]4(O)CC[C@@]2(C)O3)cc1,active,466.53000000000026,3.4364000000000026,2.0,7.0,7.585026652029182
433,CHEMBL25149,C[C@]12CC[C@H](O)[C@@](C)(CO)C1C[C@H](O)[C@@]1(C)Oc3cc(-c4ccc(Cl)nc4)oc(=O)c3C(=O)C21,inactive,489.9520000000002,2.845600000000001,3.0,8.0,4.096910013008056
434,CHEMBL94217,CC(=O)Nc1ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc2c1.O=C(O)/C=C/C(=O)O,active,377.48800000000006,4.631000000000004,1.0,4.0,8.55284196865778
435,CHEMBL64815,Cc1ccc2nc3c(c(NCc4ccccc4)c2c1)CCCC3,intermediate,302.42100000000016,5.034120000000003,1.0,2.0,5.431798275933005
436,CHEMBL328468,O=C1Cc2cc3onc(CCC4CCN(Cc5ccccc5)CC4)c3cc2N1,active,375.4720000000001,4.167200000000003,1.0,4.0,9.022276394711152
437,CHEMBL59844,Cc1ccc2c(c1)-c1nc3ccccc3c(N)c1C2,intermediate,246.313,3.696620000000001,1.0,2.0,5.3400001801593495
438,CHEMBL302842,COc1ccc2c(N)c3c(nc2c1)CCCC3,active,228.29499999999996,2.7044000000000006,1.0,3.0,6.455931955649724
439,CHEMBL2113719,O=C(CCCCCCC(=O)NCCCCCCN1CC[C@H]2COc3ccccc3[C@H]21)NCCCCCCN1CC[C@H]2COc3ccccc3[C@H]21,intermediate,686.9820000000001,7.59140000000001,2.0,6.0,5.010000098195094
440,CHEMBL329231,O=C1CCc2cc3c(CCC4CCN(Cc5ccccc5)CC4)noc3cc2N1,active,389.49900000000014,4.557300000000004,1.0,4.0,9.244125144327509
441,CHEMBL292122,Cc1cccc2c1Cc1c-2nc2ccccc2c1N,intermediate,246.31300000000002,3.696620000000002,1.0,2.0,5.410000161858408
442,CHEMBL58122,Nc1c2c(nc3cc([N+](=O)[O-])ccc13)-c1ccccc1C2,inactive,277.2830000000001,3.296400000000001,1.0,4.0,4.169999984192581
443,CHEMBL283509,COc1ccc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@@]4(C)C(=O)C=CC(C)(C)[C@]4(O)CC[C@@]2(C)O3)cc1OC,active,496.5560000000003,3.445000000000002,2.0,8.0,9.0
444,CHEMBL24686,COc1cc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@@]4(C)C(=O)C=CC(C)(C)[C@]4(O)CC[C@@]2(C)O3)cc(OC)c1OC,active,526.5820000000003,3.4536000000000024,2.0,9.0,8.096910013008056
445,CHEMBL95020,O=C1Cc2c(ccc3c(CCC4CCN(Cc5ccccc5)CC4)noc23)N1,active,375.47200000000004,4.167200000000003,1.0,4.0,8.443697499232712
446,CHEMBL61533,Nc1c2c(nc3cc(F)ccc13)CCCC2,active,216.25899999999996,2.834900000000001,1.0,2.0,7.060480747381382
447,CHEMBL24844,COc1ccc(-c2cc3c(c(=O)o2)C(=O)C2[C@@]4(C)CC[C@H](O)[C@@](C)(CO)C4C[C@H](O)[C@@]2(C)O3)cc1OC,inactive,514.5710000000003,2.814400000000001,3.0,9.0,4.236572006437063
448,CHEMBL61486,Nc1ccc2nc3c(c(N)c2c1)CCCC3,intermediate,213.28399999999993,2.2780000000000005,2.0,3.0,5.42021640338319
449,CHEMBL292480,COc1ccc2c(c1)Cc1c-2nc2ccccc2c1N,intermediate,262.312,3.3968000000000007,1.0,3.0,5.190000154058473
450,CHEMBL61715,Nc1c2c(nc3cc([N+](=O)[O-])ccc13)CCCC2,active,243.26599999999993,2.604000000000001,1.0,4.0,7.552841968657781
451,CHEMBL11833,CNC(=O)Oc1ccc2c(c1)OC[C@@H]1CCN(C)[C@H]21,intermediate,262.3089999999999,1.79,1.0,4.0,5.710001024518514
452,CHEMBL24519,C[C@]12CC[C@H](O)[C@@](C)(CO)C1C[C@H](O)[C@@]1(C)Oc3cc(-c4ccncc4)oc(=O)c3C(=O)C21,intermediate,455.5070000000002,2.1921999999999997,3.0,8.0,5.102372908709558
453,CHEMBL64615,COc1cccc2c1Cc1c-2nc2ccccc2c1N,intermediate,262.312,3.3968000000000007,1.0,3.0,5.779999190713337
454,CHEMBL61986,CCCCCCCNc1c2c(nc3cc(OC)ccc13)CCCC2,active,326.4840000000002,5.504500000000005,1.0,3.0,6.337242168318426
455,CHEMBL61850,Nc1c2c(nc3cc(Br)ccc13)CCCC2,active,277.165,3.4583000000000013,1.0,2.0,7.180456064458132
456,CHEMBL24416,COc1ccc(-c2cc3c(c(=O)o2)C(=O)C2[C@@]4(C)CC[C@H](O)[C@@](C)(CO)C4C[C@H](O)[C@@]2(C)O3)cc1,inactive,484.54500000000024,2.8058000000000005,3.0,8.0,4.154901959985743
457,CHEMBL293896,Nc1c2c(nc3ccccc13)-c1ccc(Cl)cc1C2,intermediate,266.731,4.041600000000002,1.0,2.0,5.269999835325842
458,CHEMBL59628,Clc1ccc2c(NCc3ccccc3)c3c(nc2c1)CCCC3,active,322.83900000000017,5.379100000000004,1.0,2.0,6.769551078621726
459,CHEMBL304447,Nc1c2c(nc3cc(F)ccc13)-c1ccccc1C2,intermediate,250.276,3.527300000000001,1.0,2.0,5.920001601921648
460,CHEMBL61930,Nc1c2c(nc3cc(Cl)c(Cl)cc13)CCCC2,active,267.159,4.002600000000001,1.0,2.0,6.327902142064283
461,CHEMBL418643,O=[N+]([O-])c1ccc2nc3c(c(NCc4ccccc4)c2c1)CCCC3,intermediate,333.3910000000002,4.633900000000003,1.0,4.0,5.795880017344075
462,CHEMBL277665,C[C@]12CC[C@H](O)[C@@](C)(CO)C1C[C@H](O)[C@@]1(C)Oc3cc(-c4ccccc4)oc(=O)c3C(=O)C21,inactive,454.5190000000002,2.797200000000001,3.0,7.0,4.00436480540245
463,CHEMBL64465,Cc1ccc2c(NCc3ccccc3)c3c(nc2c1)CCCC3,active,302.4210000000002,5.034120000000004,1.0,2.0,6.1249387366083
464,CHEMBL61506,O=[N+]([O-])c1ccc2c(NCc3ccccc3)c3c(nc2c1)CCCC3,intermediate,333.3910000000002,4.633900000000003,1.0,4.0,5.318758762624412
465,CHEMBL357551,CN(C)c1ccc(CC(=O)NCCCCCCCCNC23CC4CC(CC(C4)C2)C3)cc1,inactive,439.6880000000002,5.310300000000005,2.0,3.0,4.0
466,CHEMBL153934,CN(C)c1ccc(CC(=O)NCCCCCCCCCCNC23CC4CC(CC(C4)C2)C3)cc1,inactive,467.7420000000003,6.090500000000007,2.0,3.0,4.0
467,CHEMBL157336,CN(C)c1ccc(CC(=O)NCCCCCCCCCCCCNC23CC4CC(CC(C4)C2)C3)cc1,inactive,495.7960000000004,6.870700000000008,2.0,3.0,4.0
468,CHEMBL139571,CC(C)c1ccc(NC(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3C(=O)[C@H]2[C@@H](C)[C@H]2C)cc1,inactive,494.63600000000025,3.6827000000000023,1.0,4.0,4.0
469,CHEMBL344656,CC(C)c1ccc(NC(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3c2nc3ccccc3s2)cc1,inactive,531.6820000000002,5.068400000000005,1.0,5.0,4.0
470,CHEMBL332760,CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)[C@@H]2N3C)cc1.O=C(O)C(O)C(O)C(=O)O,active,379.50400000000013,4.7900000000000045,1.0,4.0,6.119186407719209
471,CHEMBL348216,C#CC(C)OC[n+]1ccn(C)c1/C=N/O.[Cl-],inactive,208.24099999999999,0.1165000000000001,1.0,4.0,4.924453038607469
472,CHEMBL150156,C#CCCCC[n+]1cn(C)c(/C=N/O)n1.[Cl-],inactive,207.25700000000003,0.31919999999999954,1.0,4.0,4.204119982655925
473,CHEMBL333580,CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)O[C@@H]2N3C)cc1,inactive,395.50300000000016,4.721600000000004,1.0,5.0,5.0
474,CHEMBL146319,CC#CC(C)OC[n+]1ccn(C)c1/C=N/O.[Cl-],inactive,222.26800000000003,0.5065999999999999,1.0,4.0,3.8416375079047502
475,CHEMBL659,COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2,active,287.35900000000004,1.8503,1.0,4.0,6.096910013008056
476,CHEMBL147465,C#CCCOC[n+]1ccn(C)c1C.[Cl-],inactive,179.24299999999997,0.6184199999999997,0.0,2.0,4.568636235841013
477,CHEMBL357987,CC#CC(C)(C)OC[n+]1ccn(C)c1/C=N/O.[Cl-],inactive,236.29500000000002,0.8966999999999998,1.0,4.0,3.7569619513137056
478,CHEMBL151507,C#CCCCC[n+]1ccn(C)c1/C=N/O.[Cl-],intermediate,206.269,0.9242000000000001,1.0,3.0,5.070581074285707
479,CHEMBL338975,CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C.O=C(O)c1ccccc1O,active,275.352,1.7739,1.0,4.0,7.552841968657781
480,CHEMBL150212,C#CCCOC[n+]1ccc(/C=N/O)cc1.[Cl-],inactive,205.23700000000002,0.7796000000000001,1.0,3.0,4.015472686656207
481,CHEMBL148832,C#CCOC[n+]1ccn(C)c1/C=N/O.[Cl-],inactive,194.214,-0.2720000000000004,1.0,4.0,4.661543506395395
482,CHEMBL355986,C#CCCOC[n+]1ccn(C(C)(C)C)c1/C=N/O.[Cl-],inactive,250.32199999999997,1.3360999999999998,1.0,4.0,3.469800301796918
483,CHEMBL356000,C#CC1CCCCC1OC[n+]1ccn(C)c1/C=N/O.[Cl-],inactive,262.333,1.2867999999999997,1.0,4.0,4.692503962086787
484,CHEMBL423397,C#CCCCC[n+]1ccn(COC)c1/C=N/O.[Cl-],inactive,236.295,0.9911000000000001,1.0,4.0,3.7328282715969863
485,CHEMBL149026,C#CCCOC[n+]1ccn(C)c1/C=N/O.[Cl-],inactive,208.24099999999999,0.11809999999999993,1.0,4.0,4.838631997765025
486,CHEMBL636,CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1,intermediate,250.34199999999998,2.7597000000000014,0.0,3.0,5.3819519032879075
487,CHEMBL357981,C#CC(C)C(C)OC[n+]1ccn(C)c1/C=N/O.[Cl-],inactive,236.29500000000002,0.7525999999999999,1.0,4.0,4.896196279044043
488,CHEMBL347749,CC#CCCOC[n+]1ccn(C)c1/C=N/O.[Cl-],inactive,222.26800000000003,0.5081999999999998,1.0,4.0,4.114638779968488
489,CHEMBL346399,C#CCCCOC[n+]1ccn(C)c1/C=N/O.[Cl-],inactive,222.26800000000003,0.5081999999999998,1.0,4.0,4.554395796726403
490,CHEMBL124054,Cc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)O[C@@H]1N2C,active,367.4490000000001,3.906620000000003,1.0,5.0,6.756961951313706
491,CHEMBL557400,CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CC[N@@+](C)([O-])[C@@H]2N3C)cc1.Cl,inactive,395.50300000000016,4.802600000000004,1.0,4.0,5.0
492,CHEMBL359312,C#CCC(C)OC[n+]1ccn(C)c1/C=N/O.[Cl-],intermediate,222.26800000000003,0.5065999999999999,1.0,4.0,5.059483515067432
493,CHEMBL123248,CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)O[C@@H]1N2C,active,291.35099999999994,1.7055,1.0,5.0,6.823908740944319
494,CHEMBL556186,Cc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CC[N@@+](C)([O-])[C@@H]1N2C.Cl,active,367.4490000000001,3.9876200000000033,1.0,4.0,6.7447274948966935
495,CHEMBL147517,C#CC(C)(C)OC[n+]1ccn(C)c1/C=N/O.[Cl-],inactive,222.268,0.5065999999999999,1.0,4.0,4.616184634019569
496,CHEMBL538109,CCc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CC[N@@+](C)([O-])[C@@H]1N2C.Cl,active,381.47600000000017,4.241600000000004,1.0,4.0,6.903089986991944
497,CHEMBL120279,Cc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C.O=C(O)C(O)C(O)C(=O)O,active,351.4500000000001,3.9750200000000033,1.0,4.0,8.0
498,CHEMBL538852,CNC(=O)Oc1ccc2c(c1)[C@]1(C)CC[N@@+](C)([O-])[C@@H]1N2C.Cl,active,291.35099999999994,1.7865,1.0,4.0,7.0
499,CHEMBL344736,C#CC(CC)OC[n+]1ccn(C)c1/C=N/O.[Cl-],intermediate,222.26800000000003,0.5065999999999999,1.0,4.0,5.1073489661227
500,CHEMBL149017,C#CCCCC[n+]1ccccc1/C=N/O.[Cl-],inactive,203.26500000000001,1.5856999999999999,1.0,2.0,4.211124884224583
501,CHEMBL149542,C#CCC(CCC)OC[n+]1ccn(C)c1/C=N/O.[Cl-],intermediate,250.32200000000003,1.2867999999999997,1.0,4.0,5.283162276700476
502,CHEMBL123249,CN1CC[C@@]2(C)c3cc(OC(=O)Nc4ccccc4)ccc3N(C)[C@@H]12.O=C(O)C(O)C(O)C(=O)O,active,337.42300000000006,3.6666000000000025,1.0,4.0,7.619788758288394
503,CHEMBL122834,CCc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C.O=C(O)C(O)C(O)C(=O)O,active,365.47700000000015,4.229000000000004,1.0,4.0,8.0
504,CHEMBL121810,CCc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)O[C@@H]1N2C,active,381.47600000000017,4.160600000000003,1.0,5.0,7.187086643357144
505,CHEMBL149084,C#CCCCC[n+]1ccn(C(C)(C)C)c1/C=N/O.[Cl-],inactive,248.35,2.1422000000000003,1.0,3.0,4.115771230367396
506,CHEMBL145928,C#CC(CCC)OC[n+]1ccn(C)c1/C=N/O.[Cl-],intermediate,236.29500000000004,0.8966999999999998,1.0,4.0,5.082494490447453
507,CHEMBL150164,C#CCCCC[n+]1ccc(/C=N/O)cc1.[Cl-],inactive,203.26500000000001,1.5856999999999999,1.0,2.0,3.515700160653214
508,CHEMBL147025,C#CC1(OC[n+]2ccn(C)c2/C=N/O)CCCC1.[Cl-],inactive,248.30599999999995,1.0407999999999993,1.0,4.0,4.616184634019569
509,CHEMBL123831,CN1CC[C@@]2(C)c3cc(OC(=O)Nc4ccccc4)ccc3N(C)[C@H]2O1,active,353.4220000000001,3.598200000000002,1.0,5.0,6.886056647693163
510,CHEMBL538853,CN1c2ccc(OC(=O)Nc3ccccc3)cc2[C@]2(C)CC[N@@+](C)([O-])[C@H]12.Cl,active,353.42200000000014,3.6792000000000025,1.0,4.0,6.698970004336019
511,CHEMBL96246,C(=C\C1CCN(Cc2ccccc2)CC1)\c1noc2ccccc12,active,318.42,4.753200000000004,0.0,3.0,6.6777807052660805
512,CHEMBL93241,c1ccc(CN2CCC(CCCc3noc4ccccc34)CC2)cc1,active,334.4630000000001,5.062700000000005,0.0,3.0,6.045757490560675
513,CHEMBL328715,c1ccc(CN2CCC(CCNc3noc4ccccc34)CC2)cc1,active,335.45100000000014,4.542000000000003,1.0,4.0,6.0915149811213505
514,CHEMBL2448609,CCCCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(CCC)C1C2.Cc1ccc(C(=O)OC(C(=O)O)C(OC(=O)c2ccc(C)cc2)C(=O)O)cc1.O,active,386.3560000000001,2.2236400000000005,2.0,6.0,7.2076083105017466
515,CHEMBL34222,CCCCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(CC)C1C2,active,344.4990000000002,4.263300000000004,1.0,3.0,7.698970004336019
516,CHEMBL416586,CCCCCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(CC)C1C2,active,358.52600000000024,4.653400000000004,1.0,3.0,7.443697499232712
517,CHEMBL32964,CCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(CC)C1C2,active,302.41800000000006,3.0930000000000017,1.0,3.0,6.812479279163537
518,CHEMBL288549,CCCCCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(Cc3ccccc3)C1C2,active,420.59700000000026,5.833700000000006,1.0,3.0,6.295849483160201
519,CHEMBL34002,CCN1CC[C@@]2(C)c3cc(OC(=O)NC(C)(C)C)ccc3CC12,inactive,316.44500000000005,3.4815000000000023,1.0,3.0,4.903541888282547
520,CHEMBL33098,CCCCCCCNC(=O)Oc1ccc2c(c1)[C@@H]1CCN(CCC)C1C2,active,358.52600000000024,4.869400000000004,1.0,3.0,6.201349354554731
521,CHEMBL284938,CCCCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)C1C2,active,330.47200000000015,3.8732000000000033,1.0,3.0,7.113509274827518
522,CHEMBL32966,CCCCCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)C1C2,active,344.4990000000002,4.263300000000003,1.0,3.0,6.943095148663527
523,CHEMBL33173,CCN1CC[C@@]2(C)c3cc(OC(=O)N[C@@H](C)c4ccccc4)ccc3CC12,intermediate,364.4890000000001,4.444200000000004,1.0,3.0,5.876148359032914
524,CHEMBL287691,CCN1CC[C@H]2c3cc(OC(=O)NC)ccc3CC21,active,260.337,2.1387,1.0,3.0,6.5968794788241825
525,CHEMBL32543,CCCCCCNC(=O)Oc1ccc2c(c1)[C@@H]1CCN(CCC)C1C2,active,344.4990000000002,4.479300000000004,1.0,3.0,6.285670240254767
526,CHEMBL286690,CCN1CC[C@@]2(C)c3cc(OC(=O)NCc4ccccc4)ccc3CC12,active,350.46200000000005,3.883200000000003,1.0,3.0,7.161150909262744
527,CHEMBL33727,CCCCNC(=O)Oc1ccc2c(c1)[C@@H]1CCN(CC)C1C2,intermediate,302.41800000000006,3.309000000000002,1.0,3.0,5.96818772866963
528,CHEMBL32453,CCCCCCCNC(=O)Oc1ccc2c(c1)[C@@H]1CCN(CC)C1C2,active,344.4990000000002,4.479300000000004,1.0,3.0,6.419075024324381
529,CHEMBL62373,CCCN1CCCC(c2cccc(OC(=O)NC(C)C)c2)C1,inactive,304.4340000000001,3.772800000000003,1.0,3.0,5.0
530,CHEMBL33161,CCN1CC[C@@]2(C)c3cc(OC(=O)Nc4ccccc4)ccc3CC12,active,336.43500000000006,4.205500000000003,1.0,3.0,6.7544873321858505
531,CHEMBL32452,CCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(CC)C1C2,active,316.44500000000005,3.483100000000002,1.0,3.0,7.045757490560675
532,CHEMBL33642,CCCCCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(CCC)C1C2,active,372.5530000000003,5.043500000000004,1.0,3.0,7.031517051446065
533,CHEMBL284369,CCCCCCNC(=O)Oc1ccc2c(c1)[C@@H]1CCN(CC)C1C2,active,330.47200000000015,4.0892000000000035,1.0,3.0,6.681936665037238
534,CHEMBL284519,CCN1CC[C@@]2(C)c3cc(OC(=O)NC)ccc3CC12,active,274.36400000000003,2.3128,1.0,3.0,7.42021640338319
535,CHEMBL32653,CCCNC(=O)Oc1ccc2c(c1)[C@@H]1CCN(CC)C1C2,intermediate,288.391,2.9189000000000016,1.0,3.0,5.659159450187668
536,CHEMBL1127,Nc1c2c(nc3ccccc13)CC(O)CC2,active,214.26799999999994,1.6665999999999999,2.0,3.0,6.205511953340831
537,CHEMBL318026,Nc1c2c(nc3ccccc13)CCC(O)C2,intermediate,214.26799999999994,1.6665999999999999,2.0,3.0,5.79317412396815
538,CHEMBL319451,Nc1c2c(nc3ccccc13)C(O)CCC2,active,214.26799999999994,2.1867,2.0,3.0,6.283162276700476
539,CHEMBL324975,COc1ccccc1CN1CCCCCCCCN(Cc2ccccc2OC)C(=O)CCCCCNCc2ccc(cc2)CNCCCCCC1=O,intermediate,713.0199999999999,8.415600000000007,2.0,6.0,5.849999245077862
540,CHEMBL325505,CCCCCCCCCN(Cc1ccccc1OC)C(=O)CCCCCN(C)Cc1ccc(-c2ccc(CN(C)CCCCCC(=O)NCc3ccccc3OC)cc2)cc1,inactive,833.2149999999999,11.450999999999992,1.0,6.0,3.9800000199290153
541,CHEMBL326308,CCCCCCCCCN(Cc1ccccc1OC)C(=O)CCCCCNCc1ccc(-c2ccc(-c3ccc(CNCCCCCC(=O)NCc4ccccc4OC)cc3)cc2)cc1,inactive,881.2589999999999,12.433599999999988,3.0,6.0,4.800000052738446
542,CHEMBL327100,COc1ccccc1CN1CCCCCCCCN(Cc2ccccc2OC)C(=O)CCCCCNCc2ccc(cc2)-c2ccc(cc2)CNCCCCCC1=O,intermediate,789.1179999999998,10.0826,2.0,6.0,5.470000200122707
543,CHEMBL323655,COc1ccccc1CN(CCCCCCCCN(Cc1ccccc1OC)C(=O)CCCCCN)C(=O)CCCCCN,inactive,610.8839999999999,6.440000000000006,2.0,6.0,4.480000028175458
544,CHEMBL110045,COc1ccccc1CN1CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(Cc2ccccc2OC)Cc2ccc(cc2)-c2ccc(cc2)C1,inactive,817.1720000000001,10.766999999999996,0.0,6.0,4.2699999970646445
545,CHEMBL325740,COc1ccccc1CN1CCCCCCCCN(Cc2ccccc2OC)C(=O)CCCCCNCc2cccc(c2)Cc2cccc(c2)CNCCCCCC1=O,intermediate,803.1449999999998,10.0064,2.0,6.0,5.210000001311122
546,CHEMBL357843,CC(OC[n+]1ccn(C)c1/C=N/O)C1CCCCC1.[Cl-],inactive,266.36499999999995,2.0635999999999997,1.0,4.0,4.585026652029182
547,CHEMBL346605,Cc1ccc(F)cc1,intermediate,110.131,2.1341200000000002,0.0,0.0,5.309803919971486
548,CHEMBL338492,CC(=O)Oc1ccc(C)c([N+](C)(C)C)c1,intermediate,208.28099999999998,2.11702,0.0,2.0,5.272999914895602
549,CHEMBL288316,CC(C)OC[n+]1ccn(C)c1/C=N/O.[Cl-],inactive,198.246,0.5031999999999999,1.0,4.0,4.309803919971486
550,CHEMBL45005,Cc1ccccc1C,intermediate,106.16799999999999,2.30344,0.0,0.0,5.309803919971486
551,CHEMBL31561,Cc1ccc(C)cc1,intermediate,106.16799999999999,2.30344,0.0,0.0,5.309803919971486
552,CHEMBL138072,CCC(=O)Oc1cc([N+](C)(C)C)ccc1C,intermediate,222.308,2.5071200000000005,0.0,2.0,5.4239997682525205
553,CHEMBL136870,COc1ccc(C)c([N+](C)(C)C)c1,inactive,180.271,2.2003199999999996,0.0,1.0,3.461999999164308
554,CHEMBL139330,CC(=O)Oc1cc([N+](C)(C)C)ccc1C,active,208.281,2.11702,0.0,2.0,6.1810025663760735
555,CHEMBL289890,COC[n+]1ccn(C)c1/C=N/O.[Cl-],inactive,170.192,-0.27540000000000003,1.0,4.0,3.8728952016351923
556,CHEMBL538352,Cn1cc[n+](COC[n+]2ccccc2/C=N/O)c1/C=N/O.[Cl-].[Cl-],inactive,291.31100000000004,-0.15189999999999937,2.0,6.0,4.42021640338319
557,CHEMBL152826,COc1cc2c(c(OC)c1)C(=O)C(C)C2,active,206.24099999999999,2.0787,0.0,3.0,6.42021640338319
558,CHEMBL286727,Cc1cccc(C)c1,intermediate,106.16799999999999,2.30344,0.0,0.0,5.309803919971486
559,CHEMBL140403,C=CCCC[N+](C)(C)C,inactive,128.23899999999998,1.6588,0.0,0.0,2.9470000017962272
560,CHEMBL347023,COc1ccc2c(c1)C(=O)C(C)C2,active,176.21499999999997,2.0701,0.0,2.0,6.42021640338319
561,CHEMBL139908,CCCC(=O)SCC[N+](C)(C)C,inactive,190.332,1.7525,0.0,2.0,3.9000000040686618
562,CHEMBL153848,COc1cc2c(cc1OC(C)C)CC(C)C2=O,active,234.29499999999996,2.8573000000000013,0.0,3.0,6.42021640338319
563,CHEMBL147213,CC(CC(C)(C)C)OC[n+]1ccn(C)c1/C=N/O.[Cl-],inactive,254.354,1.9195,1.0,4.0,4.488116639021126
564,CHEMBL358323,COC[n+]1c(/C=N/O)n(C)c2ccccc21.[Cl-],inactive,220.25199999999998,0.8777999999999999,1.0,4.0,3.703334809738469
565,CHEMBL136145,C[N+](C)(C)CCS,inactive,120.241,0.6224000000000001,1.0,1.0,3.3569999954922864
566,CHEMBL273904,COc1ccc(C)cc1OC,intermediate,152.19299999999998,2.01222,0.0,2.0,5.309803919971486
567,CHEMBL137561,Cc1ccc(O)cc1[N+](C)(C)C,intermediate,166.244,1.89732,1.0,1.0,5.548999996143563
568,CHEMBL138988,COc1cc([N+](C)(C)C)ccc1C,inactive,180.27100000000002,2.2003200000000005,0.0,1.0,3.911999999739359
569,CHEMBL136526,CNC(=O)Oc1ccc2c(c1)[C@]1(C)CC[N+](C)(C)C1N2C,active,290.38699999999994,1.9185,1.0,3.0,7.469032318428085
570,CHEMBL32768,CCCCCCCCOC[n+]1ccn(C)c1/C=N/O.[Cl-],intermediate,268.38100000000003,2.4553000000000003,1.0,4.0,5.022276394711152
571,CHEMBL145971,Cn1cc[n+](COCC2CCCc3ccccc32)c1/C=N/O.[Cl-],inactive,300.382,2.2148999999999996,1.0,4.0,4.251811972993799
572,CHEMBL352247,Cc1cccc2c1CC(C)C2=O,active,160.21599999999998,2.3699200000000005,0.0,1.0,6.42021640338319
573,CHEMBL334938,C[N+]1(C)CCO[C@@](O)(c2ccc(C#N)cc2)C1,inactive,233.291,0.8099799999999999,1.0,3.0,1.9360000000581392
574,CHEMBL146158,Cn1cc[n+](COC[n+]2ccn(C)c2/C=N/O)c1/C=N/O,intermediate,294.31500000000005,-0.8133999999999968,2.0,7.0,5.107905397309519
575,CHEMBL345698,Cc1cccc(F)c1,intermediate,110.131,2.1341200000000002,0.0,0.0,5.309803919971486
576,CHEMBL341956,C[N+](C)(C)CCCl,inactive,122.619,0.9314,0.0,0.0,2.622000000529848
577,CHEMBL58521,Cc1ccc(N)cc1,intermediate,107.156,1.5772199999999998,1.0,1.0,5.309803919971486
578,CHEMBL156710,COc1cc(C)cc(OC)c1OC,intermediate,182.21899999999997,2.0208199999999996,0.0,3.0,5.309803919971486
579,CHEMBL337142,C[N+](C)(C)CCCCI,inactive,242.124,1.9078000000000002,0.0,0.0,3.326999996677582
580,CHEMBL136294,CCC(=O)Oc1cccc([N+](C)(C)C)c1,intermediate,208.28099999999998,2.1986999999999997,0.0,2.0,5.22400020846642
581,CHEMBL34000,Cn1cc[n+](COCCCc2ccccc2)c1/C=N/O.[Cl-],inactive,274.344,1.7275999999999994,1.0,4.0,4.673664139071248
582,CHEMBL347667,COc1cc2c(cc1O)C(=O)C(C)C2,active,192.21399999999997,1.7757,1.0,3.0,6.42021640338319
583,CHEMBL154155,COc1ccc(C)cc1,intermediate,122.16699999999997,2.0036199999999997,0.0,1.0,5.309803919971486
584,CHEMBL135086,C=CCC[N+](C)(C)C,inactive,114.21199999999997,1.2687,0.0,0.0,3.072000002122498
585,CHEMBL422695,CC1Cc2cc3c(cc2C1=O)OCO3,active,190.19799999999995,1.7901999999999996,0.0,3.0,6.42021640338319
586,CHEMBL155191,CC1Cc2ccccc2C1=O,active,146.18899999999996,2.0615,0.0,1.0,6.42021640338319
587,CHEMBL352215,Cc1ccccc1F,intermediate,110.131,2.1341200000000002,0.0,0.0,5.309803919971486
588,CHEMBL342370,CC(=O)Nc1ccc([C@@]2(O)C[N+](C)(C)CCO2)cc1,inactive,265.3329999999999,0.8966999999999996,2.0,3.0,2.683999999746373
589,CHEMBL136229,CCCCCC[N+](C)(C)C,inactive,144.28199999999998,2.2729,0.0,0.0,3.0880000007225594
590,CHEMBL137226,CC(=O)Nc1cccc([N+](C)(C)C)c1,inactive,193.26999999999995,1.8417,1.0,1.0,3.0
591,CHEMBL136669,CCC(=O)Oc1ccc(C)c([N+](C)(C)C)c1,inactive,222.30799999999996,2.5071200000000005,0.0,2.0,4.161000002416256
592,CHEMBL539108,O/N=C\c1cccc[n+]1COCCOC[n+]1ccccc1/C=N/O.[Cl-].[Cl-],inactive,332.35999999999996,0.5261999999999993,2.0,6.0,3.469032318428085
593,CHEMBL422338,COc1cccc2c1CC(C)C2=O,active,176.21499999999997,2.0701,0.0,2.0,6.42021640338319
594,CHEMBL350916,COc1ccc2c(c1OC)C(=O)C(C)C2,active,206.24099999999996,2.0787,0.0,3.0,6.42021640338319
595,CHEMBL125278,NC(=O)O,inactive,61.040000000000006,-0.37690000000000007,2.0,1.0,4.173925197299173
596,CHEMBL136916,CC(=O)CCC[N+](C)(C)C,inactive,144.238,1.0618,0.0,1.0,4.072000007248565
597,CHEMBL344196,C[N+](C)(C)CCCCCBr,inactive,209.15099999999998,2.2578000000000005,0.0,0.0,3.2719999995100837
598,CHEMBL136719,CC(=O)Oc1cccc([N+](C)(C)C)c1C,inactive,208.28099999999995,2.11702,0.0,2.0,4.3889999854632515
599,CHEMBL136670,CCC(=O)Oc1cccc([N+](C)(C)C)c1C,inactive,222.30799999999996,2.5071200000000005,0.0,2.0,3.1230000021524136
600,CHEMBL416772,CCCCOC[n+]1ccn(C)c1/C=N/O.[Cl-],inactive,212.273,0.8949,1.0,4.0,4.560667306169737
601,CHEMBL156487,COc1cc2c(cc1O)CC(C)C2=O,active,192.21399999999997,1.7757,1.0,3.0,6.42021640338319
602,CHEMBL342903,C[C@@]1(O)C[N+](C)(C)CCO1,inactive,146.20999999999998,-0.19850000000000012,1.0,2.0,2.7619999998029403
603,CHEMBL134914,CCOCC[N+](C)(C)C,inactive,132.227,0.7291000000000001,0.0,1.0,2.9359999985589917
604,CHEMBL342902,CCCC(=O)OCC[N+](C)(C)C,inactive,174.26399999999998,1.0359,0.0,2.0,3.6399999910458836
605,CHEMBL335108,COc1cccc([N+](C)(C)C)c1C,inactive,180.271,2.2003199999999996,0.0,1.0,3.6219999968922534
606,CHEMBL359412,Cn1cc[n+](COCC2CCCCC2)c1/C=N/O.[Cl-],inactive,252.33799999999994,1.6750999999999994,1.0,4.0,4.376750709602099
607,CHEMBL423419,COc1ccc(OC)c2c1CC(C)C2=O,active,206.24099999999996,2.0787,0.0,3.0,6.42021640338319
608,CHEMBL9113,Cc1ccccc1,intermediate,92.14099999999999,1.99502,0.0,0.0,5.309803919971486
609,CHEMBL155320,Cc1ccc([N+](=O)[O-])cc1,intermediate,137.138,1.90322,0.0,2.0,5.309803919971486
610,CHEMBL33332,Cn1cc[n+](COCc2cccc3ccccc23)c1/C=N/O.[Cl-],intermediate,296.35,2.4482,1.0,4.0,5.42021640338319
611,CHEMBL155499,CC1Cc2ccc(F)cc2C1=O,active,164.17899999999997,2.2005999999999997,0.0,1.0,6.42021640338319
612,CHEMBL16645,Cc1ccc(O)cc1,intermediate,108.13999999999999,1.7006199999999998,1.0,1.0,5.309803919971486
613,CHEMBL920,C[N+](C)(C)CCO,inactive,104.17299999999999,-0.3150999999999999,1.0,1.0,2.521000000603387
614,CHEMBL136568,CCSCC[N+](C)(C)C,inactive,148.29500000000002,1.4457,0.0,1.0,2.8210000011975964
615,CHEMBL344924,C[N+](C)(C)CCCCBr,inactive,195.124,1.8677,0.0,0.0,3.22399999751502
616,CHEMBL343319,Cc1c(O)cccc1[N+](C)(C)C,inactive,166.24399999999997,1.89732,1.0,1.0,3.8500000137195762
617,CHEMBL298312,Cc1cccc(O)c1,intermediate,108.13999999999999,1.7006199999999998,1.0,1.0,5.309803919971486
618,CHEMBL423352,CC(C)(C)[C@@]1(O)C[N+](C)(C)CCO1,inactive,188.29099999999994,0.8276999999999999,1.0,2.0,2.430999999745263
619,CHEMBL32585,CC(OC[n+]1ccn(C)c1/C=N/O)C(C)(C)C.[Cl-],inactive,240.32699999999997,1.5293999999999996,1.0,4.0,4.939302159646388
620,CHEMBL149427,Cn1c(/C=N/O)[n+](C)c2ccccc21.[Cl-],inactive,190.226,0.8108999999999995,1.0,3.0,3.910094888560602
621,CHEMBL135503,C=CC[N+](C)(C)C,inactive,100.18499999999999,0.8785999999999999,0.0,0.0,2.5350000005956224
622,CHEMBL137560,Cc1ccc([N+](C)(C)C)cc1O,intermediate,166.24400000000003,1.8973200000000001,1.0,1.0,5.506999488779331
623,CHEMBL147968,CCCCCCOC[n+]1ccn(C)c1/C=N/O.[Cl-],inactive,240.32700000000003,1.6750999999999998,1.0,4.0,4.6020599913279625
624,CHEMBL284692,Cn1cc[n+](COCc2ccccc2)c1/C=N/O.[Cl-],inactive,246.29000000000005,1.2949999999999997,1.0,4.0,4.251811972993799
625,CHEMBL440185,COc1cc2c(c(OC)c1OC)C(=O)C(C)C2,active,236.26699999999997,2.0873,0.0,4.0,6.42021640338319
626,CHEMBL345031,C[N+]1(C)CCO[C@H](O)C1,inactive,132.18299999999996,-0.5886000000000002,1.0,2.0,2.753999999115533
627,CHEMBL609719,C[N+]1(C)CCO[C@@](O)(c2ccc([N+](=O)[O-])cc2)C1.[Cl-],inactive,253.278,0.8465,1.0,4.0,2.290999999609832
628,CHEMBL136148,COc1cccc([N+](C)(C)C)c1,inactive,166.244,1.8919,0.0,1.0,3.22399999751502
629,CHEMBL33101,Cn1cc[n+](COCC(C)(C)C)c1/C=N/O.[Cl-],intermediate,226.3,1.1408999999999996,1.0,4.0,5.075720713938118
630,CHEMBL154848,COc1cc2c(cc1OC)C(=O)C(C)C2,active,206.24099999999996,2.0787,0.0,3.0,6.42021640338319
631,CHEMBL335439,C[N+]1(C)CCO[C@@](O)(c2ccc(Cl)cc2)C1,inactive,242.726,1.5917,1.0,2.0,2.090000000087678
632,CHEMBL344864,C[N+]1(C)CCO[C@@](O)(C(F)(F)F)C1,inactive,200.17999999999995,0.3438999999999998,1.0,2.0,2.4170000003594185
633,CHEMBL343344,CC(=O)Oc1cccc([N+](C)(C)C)c1,intermediate,194.25399999999996,1.8086,0.0,2.0,5.520999426926838
634,CHEMBL422459,C[N+](C)(C)c1cccc(O)c1,active,152.21699999999998,1.5889,1.0,1.0,6.01199876052422
635,CHEMBL147793,Cc1n(C)cc[n+]1COC(C)C(C)(C)C.[Cl-],inactive,211.32899999999998,2.0297199999999997,0.0,2.0,4.481486060122112
636,CHEMBL349791,COc1cccc(C)c1,intermediate,122.16699999999997,2.0036199999999997,0.0,1.0,5.309803919971486
637,CHEMBL139259,C[N+]1(C)CCO[C@@](O)(c2ccc(N)cc2)C1,inactive,223.296,0.5204999999999996,2.0,3.0,3.1610000024162557
638,CHEMBL158242,CCOc1cc2c(cc1OCC)C(=O)C(C)C2,active,234.29499999999993,2.858900000000001,0.0,3.0,6.42021640338319
639,CHEMBL157327,Cc1ccc2c(c1)C(=O)C(C)C2,active,160.21599999999998,2.3699200000000005,0.0,1.0,6.42021640338319
640,CHEMBL114059,Cc1cccc([N+](=O)[O-])c1,intermediate,137.138,1.90322,0.0,2.0,5.309803919971486
641,CHEMBL139684,C[N+](C)(C)CCCBr,inactive,181.09699999999998,1.4776,0.0,0.0,4.056000008315555
642,CHEMBL609718,C[N+](C)(C)c1cccc([N+](=O)[O-])c1.[Cl-],inactive,181.21499999999995,1.7915,0.0,2.0,3.2019999991794243
643,CHEMBL1626784,C[N+](C)(C)c1cccc(N)c1,inactive,151.23299999999995,1.4655,1.0,1.0,3.717000009205801
644,CHEMBL149230,CCC(OC[n+]1ccn(C)c1/C=N/O)C(C)(C)C.[Cl-],inactive,254.35399999999998,1.9194999999999995,1.0,4.0,4.619788758288394
645,CHEMBL155371,COc1ccc2c(c1OC)CC(C)C2=O,active,206.24099999999996,2.0787,0.0,3.0,6.42021640338319
646,CHEMBL1128,CC[N+](C)(C)c1cccc(O)c1.[Cl-],active,166.24399999999997,1.9790000000000003,1.0,1.0,6.698970004336019
647,CHEMBL309131,O/N=C/c1nc(-c2cccc3ccccc23)no1,inactive,239.234,2.6979000000000006,1.0,5.0,3.0
648,CHEMBL102637,CCSC(=O)OCC[N+](C)(C)C.[Cl-],inactive,192.30399999999997,1.5823,0.0,3.0,2.0
649,CHEMBL103959,CCc1ccc(SC(=O)OCC[N+](C)(C)C)cc1.[Cl-],inactive,268.40199999999993,3.183900000000002,0.0,3.0,3.3010299956639813
650,CHEMBL435763,O/N=C/c1nc(-c2ccccc2)no1,inactive,189.174,1.5446999999999997,1.0,5.0,3.0
651,CHEMBL54577,CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(CCc4ccccc4)C2N3C)cc1,inactive,469.62900000000025,6.402900000000008,1.0,4.0,4.522878745280337
652,CHEMBL322628,CC(C)CCSC(=O)OCC[N+](C)(C)C.[Cl-],inactive,234.38499999999996,2.608500000000001,0.0,3.0,4.301029995663981
653,CHEMBL54420,CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCNC2N3C)cc1,active,365.4770000000001,4.4478000000000035,2.0,4.0,6.489454989793388
654,CHEMBL300143,Cc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)C1N2C,active,351.4500000000001,3.9750200000000033,1.0,4.0,7.987162775294828
655,CHEMBL102077,CCCCCCSC(=O)OCC[N+](C)(C)C.[Cl-],inactive,248.41199999999995,3.1427000000000023,0.0,3.0,4.096910013008056
656,CHEMBL293720,CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)C2N3Cc2ccccc2)cc1,inactive,455.6020000000002,6.3604000000000065,1.0,4.0,4.886056647693163
657,CHEMBL304820,O/N=C/c1nc(-c2cccs2)no1,inactive,195.203,1.6061999999999996,1.0,6.0,3.4436974992327127
658,CHEMBL102078,CCCCSC(=O)OCC[N+](C)(C)C.[Cl-],inactive,220.35799999999995,2.3625000000000007,0.0,3.0,3.3010299956639813
659,CHEMBL318749,C[N+](C)(C)CCOC(=O)Sc1ccccc1.[Cl-],inactive,240.348,2.621500000000001,0.0,3.0,3.0
660,CHEMBL103153,CCc1ccccc1SC(=O)OCC[N+](C)(C)C.[Cl-],inactive,268.40199999999993,3.183900000000002,0.0,3.0,4.301029995663981
661,CHEMBL311849,C[n+]1c(/C=N/O)cccc1CCO[n+]1ccc(C(N)=O)cc1.[Cl-].[Cl-],inactive,302.334,-0.6230999999999982,2.0,4.0,3.0
662,CHEMBL69059,CCN(CC)CC/N=C(\NO)c1nc(-c2ccccc2)no1,inactive,303.36600000000004,1.8037999999999998,2.0,6.0,3.585026652029182
663,CHEMBL54470,CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCNC2N3)cc1,active,351.45000000000005,4.423500000000002,3.0,4.0,6.958607314841775
664,CHEMBL19557,CCN(CC)CCS/C(=N\O)c1nc(C)no1,inactive,258.34700000000004,1.58882,1.0,7.0,4.045757490560675
665,CHEMBL101482,CCC(C)CSC(=O)OCC[N+](C)(C)C.[Cl-],inactive,234.38499999999996,2.608500000000001,0.0,3.0,3.0
666,CHEMBL71740,CCCCCCCCc1noc(/C(=N/O)SCCN(CC)CC)n1,active,356.5360000000002,4.183400000000003,1.0,7.0,6.0
667,CHEMBL2079593,Cc1noc(/C=N\O)n1,inactive,127.103,0.18612,1.0,5.0,3.0
668,CHEMBL278826,Cc1noc(/C=N/O)n1,inactive,127.103,0.18612,1.0,5.0,3.0
669,CHEMBL417915,CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)C2N3C)cc1,active,379.50400000000013,4.7900000000000045,1.0,4.0,6.120330794367947
670,CHEMBL70182,O/N=C/c1nc(Cc2ccccc2)no1,inactive,203.20100000000002,1.4685,1.0,5.0,3.0
671,CHEMBL20339,CCN(CC)CCS/C(=N\O)c1nc(-c2ccccc2)no1,intermediate,320.41800000000006,2.947400000000001,1.0,7.0,5.221848749616356
672,CHEMBL68953,CC(C)(C)c1noc(/C=N/O)n1,inactive,169.184,1.1752,1.0,5.0,3.0
673,CHEMBL55315,Cc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)C1N2,active,337.42300000000006,3.950720000000003,2.0,4.0,7.3979400086720375
674,CHEMBL292695,Cc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(Cc3ccccc3)C1N2Cc1ccccc1,intermediate,503.64600000000024,7.115820000000008,1.0,4.0,5.7544873321858505
675,CHEMBL103890,CCC(C)(C)SC(=O)OCC[N+](C)(C)C.[Cl-],inactive,234.38499999999993,2.7510000000000012,0.0,3.0,4.3979400086720375
676,CHEMBL53623,Cc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCNC1N2C,active,337.42300000000006,3.6328200000000024,2.0,4.0,7.769551078621726
677,CHEMBL54864,Cc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCNC1N2,active,323.396,3.6085200000000013,3.0,4.0,6.54515513999149
678,CHEMBL102226,CCCCCCCSC(=O)OCC[N+](C)(C)C.[Cl-],inactive,262.43899999999996,3.5328000000000026,0.0,3.0,4.301029995663981
679,CHEMBL300808,CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(Cc4ccccc4)C2N3Cc2ccccc2)cc1,inactive,531.7000000000003,7.930800000000009,1.0,4.0,4.522878745280337
680,CHEMBL54014,Cc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)C1N2Cc1ccccc1,active,427.5480000000002,5.545420000000005,1.0,4.0,7.0
681,CHEMBL294208,CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)C2N3)cc1,intermediate,365.4770000000001,4.765700000000004,2.0,4.0,5.694648630553377
682,CHEMBL103873,CCCCCSC(=O)OCC[N+](C)(C)C.[Cl-],active,234.38499999999996,2.752600000000001,0.0,3.0,6.096910013008056
683,CHEMBL65891,CCN(CC)CCS/C(=N\O)c1nc(C(C)(C)C)no1,inactive,300.42800000000005,2.5779000000000005,1.0,7.0,3.408935392973501
684,CHEMBL71994,CCN(CC)CCS/C(=N\O)c1nc(Cc2ccccc2)no1,inactive,334.44500000000005,2.8712000000000018,1.0,7.0,4.522878745280337
685,CHEMBL54956,Cc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(CCc3ccccc3)C1N2C,active,441.5750000000002,5.587920000000006,1.0,4.0,6.259637310505756
686,CHEMBL67397,O/N=C/c1nc(-c2ccncc2)no1,inactive,190.162,0.9396999999999998,1.0,6.0,3.0
687,CHEMBL104891,CCCSC(=O)OCC[N+](C)(C)C.[Cl-],inactive,206.33099999999996,1.9724,0.0,3.0,2.3010299956639813
688,CHEMBL71982,CCCCCCCCc1noc(/C=N/O)n1,inactive,225.292,2.7807000000000004,1.0,5.0,3.0
689,CHEMBL640,CCN(CC)CCNC(=O)c1ccc(N)cc1,active,235.33100000000002,1.3403999999999996,2.0,3.0,6.0
690,CHEMBL163362,c1ccc2c(c1)CN1CCCCC1=N2,intermediate,186.25799999999995,2.716100000000001,0.0,2.0,5.436518914605589
691,CHEMBL165726,Clc1ccc2c(c1)CN1CCCCCC1=N2,active,234.7299999999999,3.7596000000000025,0.0,2.0,6.301029995663981
692,CHEMBL341658,CCC1=CC2Cc3nc4cc(F)ccc4c(N)c3C(C1)C2,active,282.3620000000001,4.342200000000003,1.0,2.0,8.675717544702307
693,CHEMBL208599,CCC1=CC2Cc3nc4cc(Cl)ccc4c(N)c3[C@@H](C1)C2,active,298.8170000000001,4.856500000000003,1.0,2.0,9.1249387366083
694,CHEMBL539072,CC1=CC2CC(C1)Cc1nc3ccccc3c(N)c12.Cl,active,250.345,3.8130000000000024,1.0,2.0,6.360513510731414
695,CHEMBL349977,Clc1cccc2c1N=C1CCCCCN1C2,intermediate,234.7299999999999,3.7596000000000025,0.0,2.0,5.823908740944319
696,CHEMBL357207,CCC1=CC2Cc3nc4cc(Cl)cc(Cl)c4c(N)c3C(C1)C2,active,333.26200000000017,5.509900000000004,1.0,2.0,8.856985199745905
697,CHEMBL1677,Cl.Nc1c2c(nc3ccccc13)CCCC2,active,198.26899999999992,2.695800000000001,1.0,2.0,6.688246138944246
698,CHEMBL166194,N=c1c2ccc(Cl)cc2nc2n1CCCCC2,intermediate,247.72899999999993,2.895570000000001,1.0,3.0,5.8996294548824375
699,CHEMBL541344,CC1=CC2Cc3nc4ccccc4c(N)c3C(C1)C2.Cl,active,250.345,3.8130000000000024,1.0,2.0,7.287350298372789
700,CHEMBL165292,O=c1c2ccc(Cl)cc2nc2n1CCCCC2,inactive,248.71299999999994,2.776300000000001,0.0,3.0,4.0
701,CHEMBL162734,c1ccc2c(c1)CN1CCCCCCC1=N2,intermediate,214.31199999999993,3.4963000000000024,0.0,2.0,5.036212172654444
702,CHEMBL140476,CC1=CC2Cc3nc4cc(Cl)ccc4c(N)c3C(C1)C2,active,284.7900000000001,4.466400000000003,1.0,2.0,9.10790539730952
703,CHEMBL142491,CCC1=CC2Cc3nc4cccc(F)c4c(N)c3C(C1)C2,active,282.3620000000001,4.342200000000003,1.0,2.0,7.530177984021837
704,CHEMBL142816,CCC1=CC2Cc3nc4ccc(Cl)cc4c(N)c3C(C1)C2,active,298.8170000000001,4.856500000000003,1.0,2.0,6.371611069949688
705,CHEMBL143290,CC1=CC2Cc3nc4cc(F)cc(F)c4c(N)c3C(C1)C2,active,286.32500000000005,4.091200000000002,1.0,2.0,8.657577319177793
706,CHEMBL161880,Clc1cccc2c1CN1CCCCCC1=N2,intermediate,234.7299999999999,3.7596000000000025,0.0,2.0,5.769551078621726
707,CHEMBL539051,CCC1=CC2Cc3nc4ccccc4c(N)c3C(C1)C2.Cl,active,264.372,4.203100000000003,1.0,2.0,7.422508200162775
708,CHEMBL355821,c1ccc2c(c1)CN1CCCC1=N2,intermediate,172.23099999999997,2.3260000000000005,0.0,2.0,5.429457060118103
709,CHEMBL109869,CC1=CC2Cc3nc4cccc(F)c4c(N)c3C(C1)C2,active,268.33500000000004,3.9521000000000024,1.0,2.0,7.450996737974212
710,CHEMBL143094,CCC1=CC2Cc3nc4cc(C)cc(C)c4c(N)c3C(C1)C2,active,292.42600000000004,4.819940000000003,1.0,2.0,8.304518323509802
711,CHEMBL4524111,CC1=C[C@@H]2Cc3nc4cc(F)ccc4c(N)c3[C@H](C1)C2,active,268.33500000000004,3.9521000000000024,1.0,2.0,8.339134521996131
712,CHEMBL542497,CCC1=CC2CC(C1)Cc1nc3ccccc3c(N)c12.Cl,active,264.372,4.203100000000003,1.0,2.0,7.114073660198569
713,CHEMBL445130,Clc1ccc2c(c1)N=C1CCCCCN1C2,active,234.7299999999999,3.7596000000000025,0.0,2.0,6.801342913045577
714,CHEMBL166359,c1ccc2c(c1)CN1CCCCCCCC1=N2,inactive,228.3389999999999,3.8864000000000027,0.0,2.0,4.869344650977969
715,CHEMBL350496,S=c1c2ccc(Cl)cc2nc2n1CCCCC2,inactive,264.78099999999995,4.145590000000002,0.0,3.0,4.0
716,CHEMBL139819,CCC1=CC2Cc3nc4cccc(Cl)c4c(N)c3C(C1)C2,active,298.8170000000001,4.856500000000003,1.0,2.0,7.931814138253839
717,CHEMBL335355,CCC1=CC2Cc3nc4cc(F)cc(F)c4c(N)c3C(C1)C2,active,300.3520000000001,4.481300000000003,1.0,2.0,8.75448733218585
718,CHEMBL165304,c1ccc2c(c1)CN1CCCCCC1=N2,intermediate,200.28499999999994,3.106200000000001,0.0,2.0,5.424812155072339
719,CHEMBL557181,Cl.O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)OCCO2,active,365.4730000000002,4.332900000000004,0.0,4.0,7.522878745280337
720,CHEMBL87014,Cc1cc(C(=O)CCC2CC[N+](C)(Cc3ccccc3)CC2)nn1-c1ccccc1,active,402.5620000000001,5.200420000000006,0.0,3.0,7.657577319177793
721,CHEMBL107254,CN(C)Cc1ccc(CSCCNc2cc(Nc3ccc(F)cc3)c([N+](=O)[O-])cc2[N+](=O)[O-])o1,active,489.5290000000002,5.385600000000005,2.0,9.0,6.167491087293763
722,CHEMBL313231,C[N+]1(Cc2ccccc2)CCC(CCC(=O)c2ccc3c(c2)OCO3)CC1,active,366.4810000000001,4.435000000000004,0.0,3.0,6.619788758288394
723,CHEMBL537908,Cl.O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2[nH]c(-c3ccccc3)nc2c1,active,423.5600000000001,6.105000000000007,1.0,3.0,7.481486060122112
724,CHEMBL106418,CCCCCNc1cc(NCCSCc2ccc(CN(C)C)o2)c([N+](=O)[O-])cc1[N+](=O)[O-],intermediate,465.57600000000025,5.105000000000004,2.0,9.0,5.920818753952375
725,CHEMBL106932,CC(C)=NNc1cc(NCCSCc2ccc(CN(C)C)o2)c([N+](=O)[O-])cc1[N+](=O)[O-],active,450.52100000000024,4.3106000000000035,2.0,10.0,6.356547323513812
726,CHEMBL421601,CN(C)Cc1ccc(CSCCNc2cccc(F)c2C#N)o1,intermediate,333.4320000000001,3.697280000000003,1.0,5.0,5.6777807052660805
727,CHEMBL104355,CN(C)Cc1ccc(CSCCNc2ccc(F)cc2[N+](=O)[O-])o1,active,353.4190000000001,3.7338000000000022,1.0,6.0,6.187086643357144
728,CHEMBL87823,COc1ccc2cc(C(=O)CCC3CC[N+](C)(Cc4ccccc4)CC3)ccc2c1,active,402.5580000000001,5.868100000000006,0.0,2.0,7.301029995663981
729,CHEMBL107673,CN(C)Cc1ccc(CSCCNc2cc(NCc3cccnc3)c([N+](=O)[O-])cc2[N+](=O)[O-])o1,active,486.55400000000026,4.510000000000003,2.0,10.0,6.508638306165727
730,CHEMBL87344,C[N+]1(Cc2ccccc2)CCC(CCC(=O)c2ccc3c(c2)CCO3)CC1,active,364.5090000000001,4.641200000000004,0.0,2.0,7.769551078621726
731,CHEMBL86835,C[N@+]1(Cc2ccccc2)CC[C@H](CCC(=O)c2ccc3c(c2)CCO3)CC1,active,364.5090000000001,4.641200000000004,0.0,2.0,7.180456064458132
732,CHEMBL75121,COc1cc2cc(-c3ccc(CN(C)Cc4ccccc4)cc3)c(=O)oc2cc1OC,active,415.48900000000015,5.109200000000005,0.0,5.0,7.351639989019068
733,CHEMBL104681,CN(C)Cc1ccc(CSCCNc2cc(F)c([N+](=O)[O-])cc2[N+](=O)[O-])o1,active,398.4160000000001,3.642000000000002,1.0,8.0,6.920818753952375
734,CHEMBL107892,CN(C)Cc1ccc(CSCCNc2cc(N)c([N+](=O)[O-])cc2[N+](=O)[O-])o1,active,395.44100000000014,3.0851000000000006,2.0,9.0,7.080921907623926
735,CHEMBL432376,COc1cc2cc(C(=O)CCC3CC[N+](C)(Cc4ccccc4)CC3)n(C)c2cc1OC,active,435.58800000000014,5.215200000000006,0.0,4.0,6.920818753952375
736,CHEMBL321605,CN(C)Cc1ccc(CSCCNc2cc(NN)c([N+](=O)[O-])cc2[N+](=O)[O-])o1,active,410.4560000000002,2.7885,3.0,10.0,7.119186407719209
737,CHEMBL106782,CCCNc1cc(NCCSCc2ccc(CN(C)C)o2)c([N+](=O)[O-])cc1[N+](=O)[O-],active,437.52200000000016,4.324800000000003,2.0,9.0,6.585026652029182
738,CHEMBL104334,CN(C)Cc1ccc(CSCCNc2cc(Nc3ncccc3[N+](=O)[O-])c([N+](=O)[O-])cc2[N+](=O)[O-])o1,active,517.5240000000002,4.549700000000003,2.0,12.0,6.187086643357144
739,CHEMBL320291,CNc1cc(NCCSCc2ccc(CN(C)C)o2)c([N+](=O)[O-])cc1[N+](=O)[O-],active,409.4680000000002,3.5446000000000026,2.0,9.0,6.795880017344075
740,CHEMBL315385,C[N+]1(Cc2ccccc2)CCC(CCC(=O)c2ccc3c(c2)NCCCC3)CC1,active,391.5790000000002,5.454500000000005,1.0,2.0,6.301029995663981
741,CHEMBL542543,Cc1nc2ccc(C(=O)CCC3CCN(Cc4ccccc4)CC3)cc2s1.Cl,active,378.54100000000005,5.4798200000000055,0.0,4.0,8.167491087293763
742,CHEMBL85404,COc1ccc2c3c1OC1C[C@@H](O)C=C[C@@]31CC[N+](C)(C)C2,active,302.39400000000006,1.9949000000000001,1.0,3.0,6.301029995663981
743,CHEMBL106082,CN(C)Cc1ccc(CSCCNc2cc(Nc3ccccc3C#N)c([N+](=O)[O-])cc2[N+](=O)[O-])o1,active,496.54900000000026,5.118180000000005,2.0,10.0,6.200659450546418
744,CHEMBL245079,CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@]3(C1)NCCC[C@H]23,active,256.349,2.0921000000000003,2.0,2.0,7.522878745280337
745,CHEMBL555075,CCn1c(C)nc2cc(C(=O)CCC3CCN(Cc4ccccc4)CC3)ccc21.Cl,active,389.54300000000006,5.2397200000000055,0.0,4.0,8.366531544420413
746,CHEMBL106348,CN(C)CCNc1cc(NCCSCc2ccc(CN(C)C)o2)c([N+](=O)[O-])cc1[N+](=O)[O-],active,466.56400000000025,3.4764000000000026,2.0,10.0,6.2839966563652006
747,CHEMBL552832,Cl.O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccccc1,active,307.437,4.561700000000004,0.0,2.0,6.515700160653214
748,CHEMBL318517,CN(C)Cc1ccc(CSCCNc2cc(NCCCN3CCOCC3)c([N+](=O)[O-])cc2[N+](=O)[O-])o1,active,522.6280000000005,3.637100000000003,2.0,11.0,6.431798275933005
749,CHEMBL321808,CN(C)Cc1ccc(CSCCNc2nnccc2[N+](=O)[O-])o1,active,337.4050000000001,2.3847000000000005,1.0,8.0,6.327902142064283
750,CHEMBL106936,CN(C)Cc1ccc(CSCCNc2cc(NCc3ccccc3)c([N+](=O)[O-])cc2[N+](=O)[O-])o1,active,485.56600000000026,5.115000000000005,2.0,9.0,6.161150909262744
751,CHEMBL327135,CN(C)Cc1ccc(CSCCNc2cc(Oc3ccc([N+](=O)[O-])cc3)c([N+](=O)[O-])cc2[N+](=O)[O-])o1,active,517.5200000000002,5.203400000000005,1.0,11.0,6.568636235841013
752,CHEMBL75013,O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)NCCCC2,active,376.5440000000002,5.309900000000005,1.0,3.0,6.301029995663981
753,CHEMBL314989,COc1cc2c(cc1OC)C(=O)C(CC1CC[N+](C)(Cc3ccccc3)CC1)C2,active,394.5350000000002,4.5057000000000045,0.0,3.0,7.6020599913279625
754,CHEMBL106344,CN(C)Cc1ccc(CSCCNc2cc(NCc3ccccn3)c([N+](=O)[O-])cc2[N+](=O)[O-])o1,intermediate,486.55400000000026,4.510000000000003,2.0,10.0,5.886056647693163
755,CHEMBL542297,Cc1nc2cc(C(=O)CCC3CCN(Cc4ccccc4)CC3)ccc2[nH]1.Cl,active,361.48900000000003,4.746420000000004,1.0,3.0,7.920818753952375
756,CHEMBL87273,COc1cc2cc(C(=O)CCC3CC[N+](C)(Cc4ccccc4)CC3)sc2cc1OC,active,438.6130000000001,5.938200000000007,0.0,4.0,8.096910013008056
757,CHEMBL86031,C[N+]1(Cc2ccccc2)CCC(CCC(=O)c2ccc3c(c2)OCCO3)CC1,active,380.50800000000015,4.4775000000000045,0.0,3.0,7.0
758,CHEMBL316973,CN(C)Cc1ccc(CSCCNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])o1,active,380.4260000000001,3.502900000000002,1.0,8.0,6.698970004336019
759,CHEMBL313582,C[N+]1(Cc2ccccc2)CCC(CCC(=O)c2ccc3c(c2)CCCCO3)CC1,active,392.5630000000002,5.4214000000000055,0.0,2.0,6.856985199745905
760,CHEMBL108163,CN(C)Cc1ccc(CSCCNc2cc(Nc3ccccc3)c([N+](=O)[O-])cc2[N+](=O)[O-])o1,active,471.5390000000002,5.246500000000005,2.0,9.0,6.1938200260161125
761,CHEMBL611808,CC1=CC2Cc3nc(O)ccc3C3(C1)C2CCCN3C,inactive,270.376,2.8466000000000014,1.0,3.0,4.0
762,CHEMBL148882,CC(c1cccc(OC(=O)N(C)C)c1)N(C)C,active,236.31499999999997,2.369600000000001,0.0,3.0,7.522878745280337
763,CHEMBL544636,C#CCNC1CCc2ccc(OC(=O)N(C)CC)cc21.Cl,inactive,272.34799999999996,2.347200000000001,1.0,3.0,4.327902142064283
764,CHEMBL544637,CNC1CCc2ccc(OC(=O)N(C)C)cc21.Cl,intermediate,234.29899999999998,1.9537,1.0,3.0,5.97061622231479
765,CHEMBL151369,CCN(C)C(=O)Oc1cccc(CCNC)c1,inactive,236.31499999999997,1.8989999999999998,1.0,3.0,4.684029654543083
766,CHEMBL545103,C#CCNC1CCc2c(OC(=O)N(C)CC)cccc21.Cl,intermediate,272.348,2.347200000000001,1.0,3.0,5.667561540084395
767,CHEMBL553498,C#CCNC1CCc2ccc(OC(=O)NCC)cc21.Cl,inactive,258.32099999999997,2.005,2.0,3.0,4.863279432843593
768,CHEMBL545104,CCNC1CCc2ccc(OC(=O)N(C)C)cc21.Cl,inactive,248.32599999999996,2.3438000000000008,1.0,3.0,4.610833915635467
769,CHEMBL544635,C#CCNC1CCc2cccc(OC(=O)N(C)CC)c21.Cl,inactive,272.348,2.3472,1.0,3.0,3.279840696594043
770,CHEMBL554452,CN(C)C(=O)Oc1cccc2c1CCC2N.Cl,active,220.27199999999993,1.693,1.0,3.0,8.045757490560675
771,CHEMBL555506,C#CCN(C)C1CCc2ccc(OC(=O)N(C)C)cc21.Cl,inactive,272.348,2.2993000000000006,0.0,3.0,4.889410289700751
772,CHEMBL1788255,C#CCN(C)[C@H](C)Cc1cccc(OC(=O)N(C)CCCCCC)c1,intermediate,344.4990000000002,4.193500000000004,0.0,3.0,5.698970004336019
773,CHEMBL555919,C#CCNC1CCc2cccc(OC(=O)N(C)C)c21.Cl,intermediate,258.32099999999997,1.9571,1.0,3.0,5.6020599913279625
774,CHEMBL553599,C#CCNC1CCc2ccc(OC(=O)N(C)Cc3ccccc3)cc21.Cl,intermediate,334.419,3.5275000000000025,1.0,3.0,5.749579997691106
775,CHEMBL1788254,C#CCN(C)[C@H](C)Cc1cccc(OC(=O)N(C)C2CCCCC2)c1,intermediate,342.4830000000002,3.9459000000000035,0.0,3.0,5.102372908709558
776,CHEMBL544395,CN(C(=O)Oc1ccc2c(c1)C(N)CC2)C1CCCCC1.Cl,intermediate,288.3910000000001,3.395900000000002,1.0,3.0,5.402304814074488
777,CHEMBL545333,CCN(C)C(=O)Oc1ccc2c(c1)C(NC)CC2.Cl,inactive,248.32599999999996,2.3438,1.0,3.0,4.413412695328245
778,CHEMBL1788299,C#CCN[C@@H]1CCc2ccc(OC(=O)N(C)CC)cc21.Cl,inactive,272.34799999999996,2.347200000000001,1.0,3.0,4.497572880015567
779,CHEMBL151236,CCN(C)C(=O)Oc1cccc(CCN)c1,inactive,222.28799999999995,1.6382999999999999,1.0,3.0,4.449771646944906
780,CHEMBL343673,C#CCN(C)C(C)Cc1cccc(OC(=O)N(C)CCC)c1,inactive,302.41800000000006,3.023200000000002,0.0,3.0,4.480172006224281
781,CHEMBL545801,C#CCNC1CCc2ccc(OC(=O)N(C)c3ccc(OC)cc3)cc21.Cl,active,350.41800000000006,3.5405000000000024,1.0,4.0,6.0655015487564325
782,CHEMBL422860,CN(C)C(=O)Oc1ccc2c(c1)C(N)CCC2,intermediate,234.29899999999992,2.0831,1.0,3.0,5.8297382846050425
783,CHEMBL147527,C#CCN(C)C(C)Cc1cccc(OC(=O)N(C)CC)c1,inactive,288.391,2.6331000000000007,0.0,3.0,3.630784142589857
784,CHEMBL555773,CCCCCCN(C)C(=O)Oc1ccc2c(c1)C(N)CC2.Cl,active,290.4070000000001,3.643500000000002,1.0,3.0,6.275724130399211
785,CHEMBL542018,CCNC(=O)Oc1ccc2c(c1)C(N)CC2.Cl,inactive,220.27199999999993,1.7409000000000001,2.0,3.0,4.752026733638194
786,CHEMBL151387,CN(C)C(=O)Oc1ccc2c(c1)CC(N)CC2,intermediate,234.29899999999992,1.563,1.0,3.0,5.489454989793388
787,CHEMBL357492,CCN(C)C(=O)Oc1ccc2c(c1)CC(N)CC2,inactive,248.32599999999994,1.9530999999999998,1.0,3.0,4.099086932262331
788,CHEMBL545331,C#CCN(C)C1CCc2cccc(OC(=O)N(C)C)c21.Cl,intermediate,272.348,2.2993000000000006,0.0,3.0,5.154901959985743
789,CHEMBL150638,C#CCN(C)CCc1cccc(OC(=O)N(C)C)c1,active,260.337,1.8545000000000003,0.0,3.0,6.070581074285707
790,CHEMBL151923,C#CCNC(C)Cc1cccc(OC(=O)N(C)CC)c1,inactive,274.364,2.2909000000000006,1.0,3.0,4.4698003017969175
791,CHEMBL151922,C#CCNC(C)Cc1cccc(OC(=O)N(C)CCC)c1,inactive,288.391,2.681000000000001,1.0,3.0,4.718966632752273
792,CHEMBL1788297,C#CCN(C)[C@@H]1CCc2ccc(OC(=O)N(C)CC)cc21.Cl,inactive,286.375,2.689400000000001,0.0,3.0,2.9208187539523753
793,CHEMBL151125,C#CCN(C)C(C)Cc1cccc(OC(=O)N(C)C2CCCCC2)c1,intermediate,342.4830000000002,3.9459000000000035,0.0,3.0,5.06198090252379
794,CHEMBL542749,CCN(C)C(=O)Oc1cccc2c1C(N)CC2.Cl,inactive,234.29899999999995,2.0831,1.0,3.0,4.978810700930062
795,CHEMBL544396,CCN(C)C(=O)Oc1cccc2c1CCC2N.Cl,active,234.29899999999995,2.0831,1.0,3.0,7.585026652029182
796,CHEMBL1788306,C#CCN[C@@H]1CCc2ccc(OC(=O)N(C)CCCC)cc21.Cl,inactive,300.40200000000004,3.1274000000000024,1.0,3.0,4.935542010773082
797,CHEMBL151225,C#CCNC1CCc2ccc(OC(=O)N(C)CC)cc2C1,inactive,286.375,2.2172,1.0,3.0,3.6903698325741012
798,CHEMBL356385,C#CCN(C)C(C)Cc1cccc(OC(=O)N(C)CCCCCC)c1,intermediate,344.4990000000002,4.193500000000004,0.0,3.0,5.51427857351842
799,CHEMBL148771,C#CCC1CCCc2ccc(OC(=O)N(C)CC)cc21,inactive,271.36,3.580300000000002,0.0,2.0,4.280668713016273
800,CHEMBL1788298,C#CCN[C@@H]1CCc2ccc(OC(=O)N(C)C)cc21.Cl,intermediate,258.32099999999997,1.9571,1.0,3.0,5.7447274948966935
801,CHEMBL347503,C#CCNCCc1cccc(OC(=O)N(C)C)c1,active,246.30999999999997,1.5123000000000002,1.0,3.0,6.657577319177793
802,CHEMBL543218,C#CCNC1CCc2ccc(OC(=O)NCCC)cc21.Cl,intermediate,272.34799999999996,2.3951000000000002,2.0,3.0,5.623423042943488
803,CHEMBL542016,C#CCN(C)C1CCc2c(OC(=O)N(C)CC)cccc21.Cl,inactive,286.375,2.689400000000001,0.0,3.0,4.826813731587726
804,CHEMBL545566,CCN(C)C(=O)Oc1ccc2c(c1)C(N)CC2.Cl,inactive,234.29899999999995,2.0831,1.0,3.0,4.721246399047171
805,CHEMBL543217,COc1ccc(N(C)C(=O)Oc2ccc3c(c2)C(N)CC3)cc1.Cl,active,312.3690000000001,3.2764000000000015,1.0,4.0,6.522878745280337
806,CHEMBL146873,C#CCN(C)C(C)Cc1cccc(OC(=O)N(C)C)c1,intermediate,274.364,2.2430000000000003,0.0,3.0,5.785156151952302
807,CHEMBL554179,C#CCNC1CCc2c(OC(=O)N(C)C)cccc21.Cl,active,258.321,1.9571,1.0,3.0,7.275724130399211
808,CHEMBL556147,CNC1CCc2cccc(OC(=O)N(C)C)c21.Cl,active,234.29899999999995,1.9537,1.0,3.0,6.292429823902063
809,CHEMBL544398,CN(C)C(=O)Oc1cccc2c1CCC2N(C)C.Cl,active,248.32599999999994,2.2959000000000005,0.0,3.0,7.886056647693163
810,CHEMBL555641,CN(C)C(=O)Oc1ccc2c(c1)C(N)CC2.Cl,active,220.27199999999993,1.693,1.0,3.0,6.119186407719209
811,CHEMBL538071,CN(C)C(=O)Oc1cccc2c1C(N)CC2.Cl,active,220.27199999999993,1.693,1.0,3.0,6.337242168318426
812,CHEMBL541363,C#CCN(C)C1CCc2cccc(OC(=O)N(C)CC)c21.Cl,inactive,286.37500000000006,2.689400000000001,0.0,3.0,3.3575354797578787
813,CHEMBL540352,CCCNC1CCc2ccc(OC(=O)N(C)CC)cc21.Cl,intermediate,276.38,3.1240000000000023,1.0,3.0,5.443697499232712
814,CHEMBL2093015,C#CCN[C@H]1CCc2ccc(OC(=O)N(C)C)cc21.Cl,intermediate,258.32099999999997,1.9571,1.0,3.0,5.647817481888637
815,CHEMBL347527,CNCCc1cccc(OC(=O)N(C)C)c1,active,222.28799999999995,1.5089000000000001,1.0,3.0,6.552841968657781
816,CHEMBL542265,CCCN(C)C(=O)Oc1ccc2c(c1)C(N)CC2.Cl,intermediate,248.32599999999996,2.4732000000000003,1.0,3.0,5.136677139879544
817,CHEMBL543220,CCCNC(=O)Oc1ccc2c(c1)C(N)CC2.Cl,intermediate,234.29899999999995,2.1310000000000002,2.0,3.0,5.8297382846050425
818,CHEMBL2093014,C#CCN[C@H]1CCc2ccc(OC(=O)N(C)CC)cc21.Cl,inactive,272.34799999999996,2.347200000000001,1.0,3.0,4.45717457304082
819,CHEMBL556161,C#CCNC1CCc2c(Cl)cc(OC(=O)N(C)CCC)cc21.Cl,inactive,320.8200000000001,3.3907000000000025,1.0,3.0,4.357535479757878
820,CHEMBL151368,CN(C)CCc1cccc(OC(=O)N(C)C)c1,active,236.31499999999997,1.8511000000000002,0.0,3.0,6.795880017344075
821,CHEMBL2093013,C#CCN[C@@H]1CCc2ccc(OC(=O)N(C)CCC)cc21.Cl,inactive,286.375,2.737300000000001,1.0,3.0,4.966576244513051
822,CHEMBL541885,C#CCNC1CCc2ccc(OC(=O)N(C)CCCC)cc21.Cl,inactive,300.40200000000004,3.1274000000000024,1.0,3.0,4.94692155651658
823,CHEMBL147524,CN(C)C(=O)Oc1cccc(CCN)c1,active,208.26099999999994,1.2482000000000002,1.0,3.0,6.638272163982407
824,CHEMBL147031,C#CCNC(C)Cc1cccc(OC(=O)N(C)CCCC)c1,inactive,302.41800000000006,3.0711000000000013,1.0,3.0,4.913640169325252
825,CHEMBL544166,C#CCN(C)C1CCc2cccc(OC(=O)N(C)CCC)c21.Cl,inactive,300.4020000000001,3.0795000000000012,0.0,3.0,3.0
826,CHEMBL359288,C#CCC1CCCc2ccc(OC(=O)N(C)C)cc21,intermediate,257.333,3.1902000000000017,0.0,2.0,5.404503778174426
827,CHEMBL357953,C#CC(C)NCCc1cccc(OC(=O)N(C)CC)c1,inactive,274.364,2.2909000000000006,1.0,3.0,4.856985199745905
828,CHEMBL539571,C#CCNC1CCc2ccc(OC(=O)N(CC)CCCC)cc21.Cl,inactive,314.4290000000001,3.5175000000000027,1.0,3.0,4.140261433802853
829,CHEMBL450931,C#CCNCCc1cccc(OC(=O)N(C)CCC)c1,inactive,274.364,2.2925000000000004,1.0,3.0,4.8124792791635365
830,CHEMBL358026,C#CCNC(C)Cc1cccc(OC(=O)N(C)C)c1,active,260.337,1.9008,1.0,3.0,6.267606240177032
831,CHEMBL2093017,C#CCN(C)[C@@H](C)Cc1cccc(OC(=O)N(C)C2CCCCC2)c1,intermediate,342.4830000000002,3.9459000000000035,0.0,3.0,5.200659450546418
832,CHEMBL148879,C#CCNC(C)Cc1cccc(OC(=O)N(C)C2CCCCC2)c1,intermediate,328.4560000000002,3.6037000000000026,1.0,3.0,5.443697499232712
833,CHEMBL151194,CCCN(C)C(=O)Oc1cccc(CCN)c1,intermediate,236.31499999999997,2.0284,1.0,3.0,5.107905397309519
834,CHEMBL543216,C#CCNC1CCc2ccc(OC(=O)N(C)c3ccccc3)cc21.Cl,active,320.392,3.531900000000003,1.0,3.0,6.259637310505756
835,CHEMBL151388,CCN(C)C(=O)Oc1ccc2c(c1)C(N)CCC2,intermediate,248.32599999999994,2.4732000000000003,1.0,3.0,5.206209615309182
836,CHEMBL554056,C#CCNC1CCc2ccc(OC(=O)N(CC)C3CCCCC3)cc21.Cl,inactive,340.4670000000002,4.050100000000003,1.0,3.0,4.747146969020107
837,CHEMBL544165,C#CCNC1CCc2c(Cl)cc(OC(=O)N(C)CC)cc21.Cl,inactive,306.79300000000006,3.000600000000002,1.0,3.0,4.5934598195660445
838,CHEMBL542981,C#CCNC1CCc2cccc(OC(=O)N(C)CCC)c21.Cl,inactive,286.37500000000006,2.737300000000001,1.0,3.0,4.33913452199613
839,CHEMBL554453,C#CCNC1CCc2ccc(OC(=O)N(C)C)cc21.Cl,intermediate,258.32099999999997,1.9571,1.0,3.0,5.5376020021010435
840,CHEMBL2093019,C#CCN[C@H]1CCc2ccc(OC(=O)N(C)CCCC)cc21.Cl,intermediate,300.40200000000004,3.1274000000000024,1.0,3.0,5.031517051446065
841,CHEMBL545798,C#CCN(C)C1CCc2ccc(OC(=O)N(C)CCC)cc21.Cl,inactive,300.40200000000004,3.0795000000000012,0.0,3.0,3.0
842,CHEMBL1788296,CCN(C)C(=O)Oc1ccc2c(c1)[C@H](N)CC2.Cl,intermediate,234.29899999999995,2.0831,1.0,3.0,5.211831628858833
843,CHEMBL541620,C#CCNC1CCc2ccc(OC(=S)N(C)CC)cc21.Cl,inactive,288.416,2.512100000000001,1.0,3.0,3.3010299956639813
844,CHEMBL554055,C#CCN(C)C1CCc2ccc(OC(=O)N(C)CC)cc21.Cl,inactive,286.375,2.689400000000001,0.0,3.0,2.886056647693163
845,CHEMBL555592,C#CCNC1CCc2ccc(OC(=O)N(C)CCC)cc21.Cl,inactive,286.375,2.737300000000001,1.0,3.0,4.835647144215563
846,CHEMBL556028,C#CCNC1CCc2ccc(OC(=O)N(C)CCCCCC)cc21.Cl,inactive,328.45600000000013,3.907600000000003,1.0,3.0,4.804100347590766
847,CHEMBL147033,C#CCNC1CCc2ccc(OC(=O)N(C)C)cc2C1,intermediate,272.348,1.8271000000000002,1.0,3.0,5.3872161432802645
848,CHEMBL151861,C#CC(C)NCCc1cccc(OC(=O)N(C)C)c1,active,260.337,1.9008,1.0,3.0,6.769551078621726
849,CHEMBL545797,C#CCN(CC)C1CCc2ccc(OC(=O)N(C)C)cc21.Cl,inactive,286.375,2.689400000000001,0.0,3.0,4.747146969020107
850,CHEMBL148760,C#CC(C)NC1CCc2ccc(SC(=O)N(C)C)cc21,intermediate,288.41600000000005,3.0589000000000013,1.0,3.0,5.7447274948966935
851,CHEMBL543215,C#CCNC1CCc2ccc(OC(=O)N(C)C3CCCCC3)cc21.Cl,inactive,326.44000000000017,3.660000000000003,1.0,3.0,4.3851027839668655
852,CHEMBL1788300,C#CCN[C@H]1CCc2ccc(OC(=O)N(C)CCC)cc21.Cl,intermediate,286.375,2.737300000000001,1.0,3.0,5.070581074285707
853,CHEMBL545334,C#CCNC1CCc2ccc(OC(=S)N(C)C)cc21.Cl,inactive,274.389,2.122,1.0,3.0,3.3010299956639813
854,CHEMBL542266,CN(C)C(=O)Oc1ccc2c(c1)C(N(C)C)CC2.Cl,intermediate,248.32599999999994,2.2959000000000005,0.0,3.0,5.667561540084395
855,CHEMBL151883,C#CCNCCc1cccc(OC(=O)N(C)CC)c1,inactive,260.33699999999993,1.9024,1.0,3.0,4.519993057042849
856,CHEMBL151559,C#CCN(C)CCc1cccc(OC(=O)N(C)CC)c1,inactive,274.364,2.2446,0.0,3.0,4.779891911959945
857,CHEMBL2093018,C#CCN(C)[C@@H](C)Cc1cccc(OC(=O)N(C)CCCCCC)c1,intermediate,344.4990000000002,4.193500000000004,0.0,3.0,5.468521082957745
858,CHEMBL2368067,C/C=C(\C)C(=O)N[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)N(C)C)[C@@]4(C)CC[C@@H]32)[C@H]1O,inactive,442.6880000000002,4.937300000000006,2.0,3.0,4.519999959791458
859,CHEMBL267649,CN(C)Cc1ccc(CSCc2ccccc2CSCc2ccc(CN(C)C)o2)o1,intermediate,444.6660000000003,5.862600000000007,0.0,6.0,5.045757490560675
860,CHEMBL13426,CN(C)Cc1ccc(CSCCCCCCCSCc2ccc(CN(C)C)o2)o1,active,438.70300000000015,6.112900000000007,0.0,6.0,6.214670164989233
861,CHEMBL418714,CN(C)Cc1ccc(CSCCCCCCCCSCc2ccc(CN(C)C)o2)o1,active,452.7300000000002,6.503000000000008,0.0,6.0,6.327902142064283
862,CHEMBL60380,CCCCNC(=O)Oc1ccc2c(c1)C1CCN(CC)C2C1,active,302.41800000000006,3.829100000000003,1.0,3.0,6.686132779630847
863,CHEMBL136933,C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](NC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C)N(C)C,inactive,450.71100000000035,6.394000000000007,1.0,2.0,4.539999925177879
864,CHEMBL139630,CC(=O)O[C@@H]1C2CC[C@H]3C4CC=C([C@H](C)N(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC[C@@H]1NC(=O)C=C(C)C,intermediate,484.72500000000036,5.508100000000005,1.0,4.0,5.280000380871156
865,CHEMBL136611,CN[C@@H](C)C1=CC[C@H]2[C@@H]3CC=C4C[C@@H](OC)CC[C@]4(C)[C@H]3CC[C@]12C,inactive,343.5550000000001,5.108400000000005,1.0,2.0,4.079999984911641
866,CHEMBL343780,C/C=C(\C)C(=O)N[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)N(C)C)[C@@]4(C)CC[C@@H]32)C1=O,intermediate,440.67200000000025,5.1455000000000055,1.0,3.0,5.149999867728904
867,CHEMBL64633,CCCCCCNC(=O)Oc1ccc2c(c1)C1(C)CCN(CC)C2C1,active,344.4990000000002,4.783400000000004,1.0,3.0,6.876148359032914
868,CHEMBL12473,CN(C)Cc1ccc(CSCc2cccc(CSCc3ccc(CN(C)C)o3)c2)o1,intermediate,444.6660000000002,5.862600000000007,0.0,6.0,5.823908740944319
869,CHEMBL12941,CN(C)Cc1ccc(CSCCNC(=O)CSCc2ccc(CN(C)C)o2)o1,intermediate,425.6200000000002,3.2786000000000017,1.0,7.0,5.6020599913279625
870,CHEMBL12781,CN(C)Cc1ccc(CSCc2ccc(-c3ccc(CSCc4ccc(CN(C)C)o4)cc3)cc2)o1,active,520.7640000000002,7.529600000000008,0.0,6.0,6.7447274948966935
871,CHEMBL60379,CCN1CCC2CC1c1ccc(OC(=O)NC)cc12,active,260.337,2.6588000000000003,1.0,3.0,6.767003889607846
872,CHEMBL268499,CN(C)Cc1ccc(CSCCCCCCSCc2ccc(CN(C)C)o2)o1,active,424.67600000000016,5.7228000000000065,0.0,6.0,6.130768280269024
873,CHEMBL13206,CN(C)Cc1ccc(CSCCN/C=C(/NCCSCc2ccc(CN(C)C)o2)[N+](=O)[O-])o1,active,497.6870000000003,3.417200000000003,2.0,10.0,7.130768280269024
874,CHEMBL418712,CN(C)Cc1ccc(CSCCCCCCCCCSCc2ccc(CN(C)C)o2)o1,active,466.75700000000023,6.893100000000008,0.0,6.0,6.337242168318426
875,CHEMBL413039,CC(=O)O[C@H]1[C@@H](NC(=O)c2ccccc2)[C@@H](O)C[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@H](C)N(C)C)[C@@H]3CC[C@@H]12,inactive,524.7460000000005,4.906400000000004,2.0,5.0,3.6399999910458836
876,CHEMBL64529,CCCCCCCNC(=O)Oc1ccc2c(c1)C1CCN(C)C2C1,active,330.47200000000015,4.609300000000004,1.0,3.0,6.844663962534939
877,CHEMBL136135,C/C=C(\C)C(=O)NC1=CC[C@]2(C)[C@H]3CC[C@@]4(C)C(CC[C@@H]4[C@H](C)N(C)C)[C@@H]3CC[C@H]2C1=O,inactive,440.67200000000025,5.350600000000006,1.0,3.0,4.860000083248981
878,CHEMBL13522,CN(C)Cc1ccc(CSCc2ccc(CN(C)C)o2)o1,inactive,308.44700000000006,3.4292000000000025,0.0,5.0,4.356547323513812
879,CHEMBL13214,CN(C)Cc1ccc(CSCCNC(=O)NCCSCc2ccc(CN(C)C)o2)o1,inactive,454.66200000000026,3.4616000000000025,2.0,7.0,4.318758762624412
880,CHEMBL12937,CN(C)Cc1ccc(CSCCCCSCc2ccc(CN(C)C)o2)o1,active,396.6220000000001,4.942600000000005,0.0,6.0,6.6777807052660805
881,CHEMBL139424,C/C=C(\C)C(=O)N[C@@H]1C=C2CC[C@H]3[C@@H]4CC[C@H]([C@H](C)N(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)C[C@@H]1O,inactive,442.6880000000003,4.937300000000006,2.0,3.0,4.800000052738446
882,CHEMBL343054,C/C=C(\C)C(=O)N[C@H]1[C@@H](O)C[C@]2(C)[C@H]3CC[C@@]4(C)C(=CC[C@@H]4[C@H](C)N(C)C)[C@@H]3CC[C@H]2[C@H]1OC(C)=O,inactive,500.7240000000003,4.478900000000004,2.0,5.0,4.210000001311122
883,CHEMBL292421,CCCCCCCNC(=O)Oc1ccc2c(c1)C1CCN(CC)C2C1,active,344.4990000000002,4.999400000000005,1.0,3.0,6.772113295386326
884,CHEMBL343365,C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](NC(=O)c5ccccc5)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)N(C)C,inactive,466.7100000000003,5.364800000000005,2.0,3.0,4.110000009303415
885,CHEMBL335133,C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4C(=O)C(NC(=O)c5ccccc5)=CC[C@]4(C)[C@H]3CC[C@@]21C)N(C)C,intermediate,462.6780000000003,5.698200000000006,1.0,3.0,5.280000380871156
886,CHEMBL12858,CN(C)Cc1ccc(CSCCNC(=NC#N)NCCSCc2ccc(CN(C)C)o2)o1,active,478.6880000000003,3.1786800000000017,2.0,8.0,6.5376020021010435
887,CHEMBL424100,C/C(=C\C(=O)N(C)[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC=C([C@H](C)N(C)C)[C@@]4(C)CC[C@@H]32)C1)C(C)C,intermediate,468.7700000000003,6.944800000000009,0.0,2.0,5.210000001311122
888,CHEMBL13166,CN(C)Cc1ccc(CSCCCCCSCc2ccc(CN(C)C)o2)o1,active,410.64900000000017,5.332700000000005,0.0,6.0,6.045757490560675
889,CHEMBL13122,CN(C)Cc1ccc(CSCCNc2cc(NCCSCc3ccc(CN(C)C)o3)c([N+](=O)[O-])cc2[N+](=O)[O-])o1,active,592.7440000000004,5.502800000000005,2.0,12.0,7.552841968657781
890,CHEMBL137721,CN[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC=C([C@H](C)N(C)C)[C@@]4(C)CC[C@@H]32)C1,inactive,358.6140000000002,5.103500000000006,1.0,2.0,4.6899999882307535
891,CHEMBL139685,CN[C@H]1CC[C@@]2(C)C(CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)N(C)C)CC[C@@H]32)C1,intermediate,360.63000000000017,5.183400000000005,1.0,2.0,5.210000001311122
892,CHEMBL342245,C/C=C(\C)C(=O)N[C@H]1C(OC(C)=O)C[C@@]2(C)C(CC[C@H]3C4CC=C([C@H](C)N(C)C)[C@@]4(C)CC[C@@H]32)[C@H]1OC(C)=O,inactive,542.7610000000003,5.049700000000005,1.0,6.0,4.300000029139088
893,CHEMBL275537,CN(C)Cc1ccc(CSCCCSCc2ccc(CN(C)C)o2)o1,active,382.5950000000001,4.552500000000005,0.0,6.0,6.481486060122113
894,CHEMBL409854,C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](N(C)C(=O)/C=C/c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C)N(C)C,inactive,490.77600000000035,7.135800000000009,0.0,2.0,4.70999991085297
895,CHEMBL12547,CN(C)Cc1ccc(CSCCCCCCCCCCSCc2ccc(CN(C)C)o2)o1,intermediate,480.7840000000003,7.28320000000001,0.0,6.0,5.886056647693163
896,CHEMBL344593,C/C(=C\C(=O)N(C)[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)N(C)C)CC[C@@H]32)C1)C(C)C,intermediate,470.78600000000034,7.024700000000009,0.0,2.0,5.190000154058473
897,CHEMBL337494,C/C=C(\C)C(=O)N[C@H]1[C@@H](O)C[C@@]2(C)C(CC[C@H]3C4=CC[C@H]([C@H](C)N(C)C)[C@@]4(C)CC[C@@H]32)[C@H]1O,inactive,458.68700000000024,3.9081000000000032,3.0,4.0,4.480000028175458
898,CHEMBL13308,CN(C)Cc1ccc(CSCCSCc2ccc(CN(C)C)o2)o1,active,368.5680000000001,4.162400000000003,0.0,6.0,6.301029995663981
899,CHEMBL344384,C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](N(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C)N(C)C,inactive,372.64100000000013,5.445700000000007,0.0,2.0,4.399999967876858
900,CHEMBL136251,C/C=C(\C)C(=O)N[C@@H]1C=C2CC[C@H]3C4=CC[C@H]([C@H](C)N(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1,intermediate,424.6730000000003,5.886600000000007,1.0,2.0,5.110000065251387
901,CHEMBL136765,CC(=O)N(C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](N(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C,inactive,400.6510000000003,5.362400000000005,0.0,2.0,4.70000006855703
902,CHEMBL140241,CO[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC=C([C@H](C)N(C)C=O)[C@@]4(C)CC[C@@H]32)C1,inactive,371.5650000000002,4.977200000000005,0.0,2.0,4.3100000171743025
903,CHEMBL137039,C/C=C(\C)C(=O)N[C@H]1CC[C@@]2(C)C(=CC[C@H]3C4=CC[C@H]([C@H](C)N(C)C)[C@@]4(C)CC[C@@H]32)C1=O,intermediate,438.65600000000023,5.065600000000005,1.0,3.0,5.2399999527072705
904,CHEMBL422098,CC(=O)N[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)N(C)C)CC[C@@H]32)C1,inactive,388.64000000000016,5.100100000000006,1.0,2.0,4.159999981744464
905,CHEMBL434042,CC(=O)N(C)[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)N(C)C)CC[C@@H]32)C1,inactive,402.6670000000002,5.442300000000006,0.0,2.0,4.149999990420336
906,CHEMBL136052,CC(=O)N(C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](N(C)C)CC[C@]4(C)[C@H]3CC[C@]12C,inactive,402.66700000000026,5.442300000000006,0.0,2.0,4.300000029139088
907,CHEMBL413549,CCCCCCNC(=O)Oc1ccc2c(c1)C1CCN(CC)C2C1,active,330.47200000000015,4.609300000000004,1.0,3.0,6.903089986991944
908,CHEMBL12472,CN(C)Cc1ccc(CSCc2ccc(CSCc3ccc(CN(C)C)o3)cc2)o1,active,444.6660000000002,5.862600000000007,0.0,6.0,6.585026652029182
909,CHEMBL421920,C/C=C(\C)C(=O)N[C@H]1[C@@H](O)C[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@H](C)N(C)C)[C@@H]3CC[C@H]2[C@H]1OC(C)=O,inactive,502.7400000000003,4.558800000000004,2.0,5.0,3.739999990121752
910,CHEMBL136317,C[C@H](NC=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](N(C)C)CC[C@]4(C)[C@H]3CC[C@]12C,intermediate,374.6130000000002,4.710000000000004,1.0,2.0,5.190000154058473
911,CHEMBL302168,CCCCCCCNC(=O)Oc1ccc2c(c1)C1(C)CCN(CC)C2C1,active,358.52600000000024,5.173500000000005,1.0,3.0,6.798602875679548
912,CHEMBL1202417,CN(C)Cc1ccc(CSCC/N=C/NCCSCc2ccc(CN(C)C)o2)o1.Cl,intermediate,438.6630000000002,3.780300000000003,1.0,7.0,5.522878745280337
913,CHEMBL61274,CCCCCCNC(=O)Oc1ccc2c(c1)C1CCN(C)C2C1,active,316.4450000000001,4.219200000000003,1.0,3.0,7.142667503568731
914,CHEMBL136686,CO[C@@H]1CC2=CC[C@H]3[C@@H]4CC=C([C@H](C)N(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)C[C@@H]1O,inactive,373.5810000000002,4.421400000000005,1.0,3.0,3.6000000054478725
915,CHEMBL342394,CO[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)N(C)C)[C@@]4(C)CC[C@@H]32)C1,inactive,359.5980000000002,5.530500000000006,0.0,2.0,4.3700000191416315
916,CHEMBL338755,CN(CCCNc1c2c(nc3ccccc13)CCCC2)CCCNc1c2c(nc3ccccc13)CCCC2,active,507.72600000000045,6.776600000000006,2.0,5.0,9.522878745280337
917,CHEMBL362444,CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCOC1N2C,active,262.30899999999997,1.8587,1.0,4.0,7.568636235841013
918,CHEMBL367795,CCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCOC1N2C,active,276.33599999999996,2.2488,1.0,4.0,7.086186147616283
919,CHEMBL362049,Cc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCOC1N2C,active,338.4070000000001,4.059820000000003,1.0,4.0,7.886056647693163
920,CHEMBL178132,CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCOC2N3C)cc1,intermediate,366.4610000000001,4.874800000000004,1.0,4.0,5.413412695328245
921,CHEMBL361409,CCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)C1N2C,active,289.37899999999996,2.1640000000000006,1.0,4.0,7.026872146400302
922,CHEMBL369554,CCNC(=O)Oc1ccc2c(c1)C1(C)CCOC1O2,active,263.29299999999995,2.1914,1.0,4.0,6.443697499232712
923,CHEMBL178770,Cc1ccccc1NC(=O)Oc1ccc2c(c1)C1(C)CCOC1O2,active,325.3640000000001,4.0024200000000025,1.0,4.0,7.638272163982407
924,CHEMBL179320,CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)C2(C)CCOC2O3)cc1,intermediate,353.4180000000001,4.817400000000005,1.0,4.0,5.576754126063192
925,CHEMBL362704,CCNC(=O)Oc1ccc2c(c1)C1(C)COC(C1)O2,active,263.29299999999995,2.1914,1.0,4.0,6.080921907623926
926,CHEMBL178294,Cc1ccccc1NC(=O)Oc1ccc2c(c1)C1(C)COC(C1)O2,active,325.3640000000001,4.002420000000003,1.0,4.0,7.251811972993799
927,CHEMBL178792,CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)C2(C)COC(C2)O3)cc1,intermediate,353.4180000000001,4.817400000000005,1.0,4.0,5.366531544420414
928,CHEMBL539624,CCc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CC[N+](C)([O-])[C@@H]1N2C.Cl,active,381.47600000000017,4.241600000000004,1.0,4.0,6.903089986991944
929,CHEMBL345124,CC[N+](C)(CC)CCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21.[I-].[I-],inactive,414.5970000000002,4.988400000000004,2.0,2.0,4.490797477668897
930,CHEMBL179455,Nc1ccc2c(c1)c(-c1ccccc1)[n+](CCCNCCCNCCCNc1c3c(nc4ccccc14)CCCC3)c1cc(N)ccc21,active,638.884,7.000500000000006,5.0,6.0,8.809668301829708
931,CHEMBL361165,COc1ccccc1CN(C)CCCN(C)CCCNCCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21,active,605.851,5.944200000000005,3.0,6.0,6.021363051615525
932,CHEMBL535812,CCC1=CC2Cc3nc4ccccc4c(NCCCCCCCCNc4c5c(nc6ccccc46)CCCC5)c3C(C1)C2.Cl.Cl,active,572.8410000000002,9.912499999999996,2.0,4.0,9.086186147616283
933,CHEMBL359719,COc1ccc(-c2cc3c(c(=O)o2)C[C@@]2(O)[C@@]4(C)CCC(=O)OC(C)(C)[C@@]4(O)CC[C@@]2(C)O3)cc1,intermediate,484.54500000000036,3.3869000000000025,2.0,8.0,5.6020599913279625
934,CHEMBL183507,COc1ccc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@@](C)(CC[C@]45OC(=O)[C@](OC)(C(=O)[C@@]42C)C5(C)C)O3)cc1,active,510.5390000000004,2.829900000000001,1.0,9.0,6.638272163982407
935,CHEMBL424984,COc1ccc(-c2cc3c(c(=O)o2)C[C@@]2(O)[C@@]4(C)C=CC(=O)C(C)(C)[C@@]4(O)CC[C@@]2(C)O3)cc1,active,466.53000000000026,3.4364000000000026,2.0,7.0,7.045757490560675
936,CHEMBL183813,COc1ccc(-c2cc3c(c(=O)o2)C[C@@]2(O)[C@@]4(C)CCC(=O)C(C)(C)[C@@]4(O)CC[C@@]2(C)O3)cc1,active,468.54600000000033,3.6604000000000028,2.0,7.0,7.221848749616356
937,CHEMBL367571,COC1=CC(=O)[C@@]2(C)[C@](O)(CC[C@@]3(C)Oc4cc(-c5cc(OC)c(OC)c(OC)c5)oc(=O)c4C[C@@]23O)C1(C)C,active,556.6080000000003,3.4277000000000024,2.0,10.0,6.376750709602099
938,CHEMBL1161674,NC1=C2CCCCC2=NC2CCCCC12,active,204.31699999999998,2.7866000000000017,1.0,2.0,6.439997673226633
939,CHEMBL1161714,Nc1c2c(nc3cccc(F)c13)C1CC(C2)C1,active,228.26999999999992,3.0058000000000016,1.0,2.0,7.540004743952609
940,CHEMBL1161715,Nc1c2c(nc3ccc(O)cc13)CCCC2,active,214.26799999999994,2.4014000000000006,2.0,3.0,6.790002703917631
941,CHEMBL143812,CCC1=CC2Cc3nc4cc(Cl)ccc4c(N)c3C(C1)C2,active,298.8170000000001,4.856500000000003,1.0,2.0,9.489991487059765
942,CHEMBL1161719,C=C1c2ccccc2N=C2CCCCCN12,intermediate,212.2959999999999,3.576900000000002,0.0,2.0,5.430000267796054
943,CHEMBL1161720,C=C1c2cccc(Cl)c2N=C2CCCCCN12,intermediate,246.74099999999993,4.230300000000003,0.0,2.0,5.820000358220839
944,CHEMBL1161717,C=C1c2ccc(Cl)cc2N=C2CCCCCN12,active,246.74099999999993,4.230300000000003,0.0,2.0,6.799998134593398
945,CHEMBL1161718,C=C1c2cc(Cl)ccc2N=C2CCCCCN12,active,246.74099999999993,4.230300000000003,0.0,2.0,6.299997602857746
946,CHEMBL1161716,C=C1c2c(Cl)cccc2N=C2CCCCCN12,intermediate,246.7409999999999,4.230300000000003,0.0,2.0,5.770000934050708
947,CHEMBL188823,COc1cc2onc(CCC3CCN(Cc4ccccc4)CC3)c2cc1C,active,364.48900000000015,4.989620000000005,0.0,4.0,8.236572006437063
948,CHEMBL426441,CN1C(=O)Cc2cc3onc(CCC4CCN(Cc5ccccc5)CC4)c3cc21,active,389.4990000000001,4.191500000000004,0.0,4.0,9.318758762624412
949,CHEMBL185799,COc1cc2c(cc1OC)C(=O)C(C1CC[N+](C)(Cc3ccccc3)CC1)=C2,active,378.49200000000013,4.340300000000004,0.0,3.0,6.6020599913279625
950,CHEMBL186144,COc1cc2cc(C(=O)C3CCC[N+](C)(Cc4ccccc4)CC3)sc2cc1OC,active,424.5860000000001,5.548100000000006,0.0,4.0,8.096910013008056
951,CHEMBL361869,COc1cc2cc(C(=O)C3CC[N+](C)(Cc4ccccc4)CCC3O)sc2cc1OC,active,440.58500000000015,4.518900000000005,1.0,5.0,7.366531544420414
952,CHEMBL189283,COc1cc2cc(C(=O)CC3CCC(O)C[N+](C)(Cc4ccccc4)CC3)sc2cc1OC,active,468.63900000000024,5.2991000000000055,1.0,5.0,6.42021640338319
953,CHEMBL362711,COc1cc2cc(C(=O)CC3CCCC[N+](C)(Cc4ccccc4)CC3)sc2cc1OC,active,452.64000000000016,6.328300000000008,0.0,4.0,6.958607314841775
954,CHEMBL185976,COc1cc2cc(C(=O)C3CC[N+](C)(Cc4ccccc4)CCC3OC)sc2cc1OC,active,454.6120000000002,5.173000000000005,0.0,5.0,6.920818753952375
955,CHEMBL188325,COc1cc2cc(C(=O)C3=CC[N+](C)(Cc4ccccc4)CC3)sc2cc1OC,active,408.5430000000002,5.078100000000006,0.0,4.0,6.2839966563652006
956,CHEMBL187812,COc1cc2cc(C3CC[N+](C)(Cc4ccccc4)CC3O)sc2cc1OC,inactive,398.5480000000001,4.413500000000004,1.0,4.0,4.708187312532881
957,CHEMBL191729,COc1cc2cc(C3=CC[N+](C)(Cc4ccccc4)CC3)sc2cc1OC,intermediate,380.5330000000002,5.352400000000006,0.0,3.0,5.573488738635425
958,CHEMBL364125,COCC[N+]1(C)CCCC(C(=O)c2cc3cc(OC)c(OC)cc3s2)CC1,active,392.54100000000017,3.9943000000000035,0.0,5.0,7.275724130399211
959,CHEMBL610243,COc1cc2cc(C(=O)C3CCC[N+](C)(Cc4ccc([N+](=O)[O-])o4)CC3)sc2cc1OC.[I-],active,459.5440000000002,5.049300000000005,0.0,7.0,7.494850021680094
960,CHEMBL372491,COc1cc2cc(C(=O)C3CCC[N+](C)(CC4CCCCO4)CC3)sc2cc1OC,active,432.6060000000003,4.917000000000005,0.0,5.0,7.552841968657781
961,CHEMBL364585,COc1cc2cc(C(=O)C3CCC[N+](C)(CC(=O)OC(C)(C)C)CC3)sc2cc1OC,active,448.60500000000025,4.689600000000005,0.0,6.0,7.102372908709558
962,CHEMBL188917,COc1cc2cc(C(=O)C3CCC[N+](C)(CCOc4ccccc4)CC3)sc2cc1OC,active,454.61200000000014,5.426900000000006,0.0,5.0,6.4089353929735005
963,CHEMBL188338,COc1cc2cc(C(=O)C3CCC[N+](C)(CC#N)CC3)sc2cc1OC,active,373.4980000000001,3.8714800000000036,0.0,5.0,6.0
964,CHEMBL366114,COc1cc2c(cc1OC)SC(C(=O)CCc1cc[n+](C)cc1)C2,active,344.456,2.7470000000000008,0.0,4.0,6.045757490560675
965,CHEMBL188753,CC[n+]1ccc(CCC(=O)C2Cc3cc(OC)c(OC)cc3S2)cc1,active,358.48300000000006,3.2299000000000024,0.0,4.0,6.552841968657781
966,CHEMBL189122,C=CC[n+]1ccc(CCC(=O)C2Cc3cc(OC)c(OC)cc3S2)cc1,active,370.4940000000001,3.3960000000000026,0.0,4.0,8.202732459169283
967,CHEMBL189517,COc1cc2c(cc1OC)SC(C(=O)CCc1cc[n+](CC3CC3)cc1)C2,active,384.52100000000013,3.6200000000000028,0.0,4.0,6.958607314841775
968,CHEMBL365904,COc1cc2c(cc1OC)SC(C(=O)CCc1cc[n+](CC3CCC3)cc1)C2,active,398.5480000000002,4.010100000000003,0.0,4.0,7.3979400086720375
969,CHEMBL186264,CCOCC[n+]1ccc(CCC(=O)C2Cc3cc(OC)c(OC)cc3S2)cc1,active,402.5360000000001,3.246500000000001,0.0,5.0,8.154901959985743
970,CHEMBL187818,COc1cc2c(cc1OC)SC(C(=O)CCc1cc[n+](Cc3ccc(F)cc3)cc1)C2,active,438.5440000000001,4.397400000000004,0.0,4.0,8.585026652029182
971,CHEMBL188011,COC(=O)c1ccc(C[n+]2ccc(CCC(=O)C3Cc4cc(OC)c(OC)cc4S3)cc2)cc1,active,478.5900000000002,4.044900000000003,0.0,6.0,6.0
972,CHEMBL362752,COc1cc2c(cc1OC)SC(C(=O)CCc1cc[n+](Cc3ccsc3)cc1)C2,active,426.5830000000001,4.319800000000003,0.0,5.0,8.221848749616356
973,CHEMBL610242,COc1cc2c(cc1OC)SC(C(=O)CCc1cc[n+](Cc3coc([N+](=O)[O-])c3)cc1)C2.[I-],active,455.51200000000017,3.7595000000000027,0.0,7.0,8.346787486224656
974,CHEMBL362350,C=[N+]1N=C(CCC2CCN(Cc3ccccc3)CC2)c2ccccc21,active,332.47100000000006,4.4413000000000045,0.0,2.0,6.468521082957745
975,CHEMBL359570,O=C1Cc2cc3c(CCC4CCN(Cc5ccccc5)CC4)noc3cc2N1,active,375.47200000000015,4.167200000000003,1.0,4.0,9.481486060122112
976,CHEMBL187603,COc1cc2c(cc1OC)SC(C(=O)CC(O)C1CC[N+](C)(Cc3ccccc3)CC1)C2,active,456.6280000000003,4.097500000000004,1.0,5.0,6.721246399047171
977,CHEMBL360832,COc1cc2c(cc1OC)SC(C(=O)CC1(O)CC[N+](C)(Cc3ccccc3)CC1)C2,active,442.6010000000003,3.8515000000000033,1.0,5.0,7.045757490560675
978,CHEMBL186090,COc1cc2c(cc1OC)SC(C(=O)CC1C=CC[N+](C)(Cc3ccccc3)CC1)C2,active,438.6130000000003,4.902700000000005,0.0,4.0,6.1249387366083
979,CHEMBL187591,COc1cc2c(cc1OC)SC(CC1CC[N+](C)(Cc3ccccc3)CC1)C2,inactive,398.5920000000002,5.167500000000005,0.0,3.0,4.522878745280337
980,CHEMBL188714,COC(=O)C[N+]1(C)CCC(CCC(=O)C2Cc3cc(OC)c(OC)cc3S2)CC1,active,422.56700000000023,3.099500000000001,0.0,6.0,7.267606240177032
981,CHEMBL187330,CCC[n+]1ccc(CCC(=O)C2Cc3cc(OC)c(OC)cc3S2)cc1,intermediate,372.51000000000005,3.6200000000000028,0.0,4.0,5.590066876668706
982,CHEMBL189774,COCC[n+]1ccc(CCC(=O)C2Cc3cc(OC)c(OC)cc3S2)cc1,active,388.50900000000007,2.8564000000000007,0.0,5.0,7.522878745280337
983,CHEMBL186042,COc1cc2c(cc1OC)SC(C(=O)CCc1cc[n+](Cc3ccccc3)cc1)C2,active,420.5540000000001,4.258300000000004,0.0,4.0,8.337242168318426
984,CHEMBL363455,O=C(CCc1cc[n+](Cc2ccccc2)cc1)c1ccc2c(c1)OCO2,active,346.4060000000002,3.566600000000003,0.0,3.0,6.619788758288394
985,CHEMBL188274,CNC(=O)Oc1cccc(C(C)N(C)C)c1.Cl,active,222.28799999999998,2.0274,1.0,3.0,7.0
986,CHEMBL189906,CNC(=O)Oc1cccc2c1OCC1CCN(C)C21,active,262.3089999999999,1.79,1.0,4.0,7.522878745280337
987,CHEMBL189907,CNC(=O)Oc1cccc2c1CCC1CCN(C)C21,active,260.33699999999993,2.3438000000000008,1.0,3.0,7.761953896871204
988,CHEMBL190322,CNC(=O)Oc1cccc2c1SCC1CCN(C)C21,active,278.37699999999995,2.503300000000001,1.0,4.0,8.090979145788843
989,CHEMBL371787,CC(NC(=O)Oc1cccc2c1OCC1CCN(C)C21)c1ccccc1,intermediate,352.434,3.921400000000003,1.0,4.0,5.728158393463501
990,CHEMBL187870,CCCCCCCNC(=O)Oc1cccc2c1OCC1CCN(C)C21,active,346.4710000000002,4.130600000000003,1.0,4.0,7.692503962086787
991,CHEMBL187385,CCNC(=O)Oc1cccc2c1OCC1CCN(C)C21,active,276.33599999999996,2.1801000000000004,1.0,4.0,6.376750709602099
992,CHEMBL363557,CCNC(=O)Oc1cccc2c1CCC1CCN(C)C21,active,274.3639999999999,2.733900000000001,1.0,3.0,6.405607449624573
993,CHEMBL189957,CNC(=O)Oc1cccc(CN(C)CCCCCCCOc2ccc3c(=O)c4ccccc4oc3c2)c1,active,502.6110000000002,6.125700000000006,1.0,6.0,6.494850021680094
994,CHEMBL191416,CNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(c2)O/C(=C\c2cc(OC)c(OC)c(OC)c2)C3=O)c1,intermediate,562.6190000000003,4.947700000000005,1.0,9.0,5.52432881167557
995,CHEMBL190060,CNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(c2)O/C(=C\c2cccc4ccccc24)C3=O)c1,intermediate,522.6010000000002,6.075100000000006,1.0,6.0,5.163675884293248
996,CHEMBL191386,CNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(c2)O/C(=C\c2ccc4ccccc4c2)C3=O)c1,intermediate,522.6010000000002,6.075100000000006,1.0,6.0,5.467245621007502
997,CHEMBL190528,CNC(=O)Oc1cccc(CN(C)CCCCCCCOc2ccc3c(c2)O/C(=C\c2cc(OC)c(OC)c(OC)c2)C3=O)c1,active,618.7270000000002,6.508100000000008,1.0,9.0,6.2839966563652006
998,CHEMBL364545,CNC(=O)Oc1cccc(CN(C)CCCCCCCOc2ccc3c(c2)O/C(=C\c2cccc4ccccc24)C3=O)c1,intermediate,578.7090000000002,7.635500000000008,1.0,6.0,5.559090917934782