Source

fmcs / benchmark / chembl13_knearest_2.moss.mcsb_out

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
1001
1002
1003
1004
1005
1006
1007
1008
1009
1010
1011
1012
1013
1014
1015
1016
1017
1018
1019
1020
1021
1022
1023
1024
1025
1026
1027
1028
1029
1030
1031
1032
1033
1034
1035
1036
1037
1038
1039
1040
1041
1042
1043
1044
1045
1046
1047
1048
1049
1050
1051
1052
1053
1054
1055
1056
1057
1058
1059
1060
1061
1062
1063
1064
1065
1066
1067
1068
1069
1070
1071
1072
1073
1074
1075
1076
1077
1078
1079
1080
1081
1082
1083
1084
1085
1086
1087
1088
1089
1090
1091
1092
1093
1094
1095
1096
1097
1098
1099
1100
1101
1102
1103
1104
1105
1106
1107
1108
1109
1110
1111
1112
1113
1114
1115
1116
1117
1118
1119
1120
1121
1122
1123
1124
1125
1126
1127
1128
1129
1130
1131
1132
1133
1134
1135
1136
1137
1138
1139
1140
1141
1142
1143
1144
1145
1146
1147
1148
1149
1150
1151
1152
1153
1154
1155
1156
1157
1158
1159
1160
1161
1162
1163
1164
1165
1166
1167
1168
1169
1170
1171
1172
1173
1174
1175
1176
1177
1178
1179
1180
1181
1182
1183
1184
1185
1186
1187
1188
1189
1190
1191
1192
1193
1194
1195
1196
1197
1198
1199
1200
1201
1202
1203
1204
1205
1206
1207
1208
1209
1210
1211
1212
1213
1214
1215
1216
1217
1218
1219
1220
1221
1222
1223
1224
1225
1226
1227
1228
1229
1230
1231
1232
1233
1234
1235
1236
1237
1238
1239
1240
1241
1242
1243
1244
1245
1246
1247
1248
1249
1250
1251
1252
1253
1254
1255
1256
1257
1258
1259
1260
1261
1262
1263
1264
1265
1266
1267
1268
1269
1270
1271
1272
1273
1274
1275
1276
1277
1278
1279
1280
1281
1282
1283
1284
1285
1286
1287
1288
1289
1290
1291
1292
1293
1294
1295
1296
1297
1298
1299
1300
1301
1302
1303
1304
1305
1306
1307
1308
1309
1310
1311
1312
1313
1314
1315
1316
1317
1318
1319
1320
1321
1322
1323
1324
1325
1326
1327
1328
1329
1330
1331
1332
1333
1334
1335
1336
1337
1338
1339
1340
1341
1342
1343
1344
1345
1346
1347
1348
1349
1350
1351
1352
1353
1354
1355
1356
1357
1358
1359
1360
1361
1362
1363
1364
1365
1366
1367
1368
1369
1370
1371
1372
1373
1374
1375
1376
1377
1378
1379
1380
1381
1382
1383
1384
1385
1386
1387
1388
1389
1390
1391
1392
1393
1394
1395
1396
1397
1398
1399
1400
1401
1402
1403
1404
1405
1406
1407
1408
1409
1410
1411
1412
1413
1414
1415
1416
1417
1418
1419
1420
1421
1422
1423
1424
1425
1426
1427
1428
1429
1430
1431
1432
1433
1434
1435
1436
1437
1438
1439
1440
1441
1442
1443
1444
1445
1446
1447
1448
1449
1450
1451
1452
1453
1454
1455
1456
1457
1458
1459
1460
1461
1462
1463
1464
1465
1466
1467
1468
1469
1470
1471
1472
1473
1474
1475
1476
1477
1478
1479
1480
1481
1482
1483
1484
1485
1486
1487
1488
1489
1490
1491
1492
1493
1494
1495
1496
1497
1498
1499
1500
1501
1502
1503
1504
1505
1506
1507
1508
1509
1510
1511
1512
1513
1514
1515
1516
1517
1518
1519
1520
1521
1522
1523
1524
1525
1526
1527
1528
1529
1530
1531
1532
1533
1534
1535
1536
1537
1538
1539
1540
1541
1542
1543
1544
1545
1546
1547
1548
1549
1550
1551
1552
1553
1554
1555
1556
1557
1558
1559
1560
1561
1562
1563
1564
1565
1566
1567
1568
1569
1570
1571
1572
1573
1574
1575
1576
1577
1578
1579
1580
1581
1582
1583
1584
1585
1586
1587
1588
1589
1590
1591
1592
1593
1594
1595
1596
1597
1598
1599
1600
1601
1602
1603
1604
1605
1606
1607
1608
1609
1610
1611
1612
1613
1614
1615
1616
1617
1618
1619
1620
1621
1622
1623
1624
1625
1626
1627
1628
1629
1630
1631
1632
1633
1634
1635
1636
1637
1638
1639
1640
1641
1642
1643
1644
1645
1646
1647
1648
1649
1650
1651
1652
1653
1654
1655
1656
1657
1658
1659
1660
1661
1662
1663
1664
1665
1666
1667
1668
1669
1670
1671
1672
1673
1674
1675
1676
1677
1678
1679
1680
1681
1682
1683
1684
1685
1686
1687
1688
1689
1690
1691
1692
1693
1694
1695
1696
1697
1698
1699
1700
1701
1702
1703
1704
1705
1706
1707
1708
1709
1710
1711
1712
1713
1714
1715
1716
1717
1718
1719
1720
1721
1722
1723
1724
1725
1726
1727
1728
1729
1730
1731
1732
1733
1734
1735
1736
1737
1738
1739
1740
1741
1742
1743
1744
1745
1746
1747
1748
1749
1750
1751
1752
1753
1754
1755
1756
1757
1758
1759
1760
1761
1762
1763
1764
1765
1766
1767
1768
1769
1770
1771
1772
1773
1774
1775
1776
1777
1778
1779
1780
1781
1782
1783
1784
1785
1786
1787
1788
1789
1790
1791
1792
1793
1794
1795
1796
1797
1798
1799
1800
1801
1802
1803
1804
1805
1806
1807
1808
1809
1810
1811
1812
1813
1814
1815
1816
1817
1818
1819
1820
1821
1822
1823
1824
1825
1826
1827
1828
1829
1830
1831
1832
1833
1834
1835
1836
1837
1838
1839
1840
1841
1842
1843
1844
1845
1846
1847
1848
1849
1850
1851
1852
1853
1854
1855
1856
1857
1858
1859
1860
1861
1862
1863
1864
1865
1866
1867
1868
1869
1870
1871
1872
1873
1874
1875
1876
1877
1878
1879
1880
1881
1882
1883
1884
1885
1886
1887
1888
1889
1890
1891
1892
1893
1894
1895
1896
1897
1898
1899
1900
1901
1902
1903
1904
1905
1906
1907
1908
1909
1910
1911
1912
1913
1914
1915
1916
1917
1918
1919
1920
1921
1922
1923
1924
1925
1926
1927
1928
1929
1930
1931
1932
1933
1934
1935
1936
1937
1938
1939
1940
1941
1942
1943
1944
1945
1946
1947
1948
1949
1950
1951
1952
1953
1954
1955
1956
1957
1958
1959
1960
1961
1962
1963
1964
1965
1966
1967
1968
1969
1970
1971
1972
1973
1974
1975
1976
1977
1978
1979
1980
1981
1982
1983
1984
1985
1986
1987
1988
1989
1990
1991
1992
1993
1994
1995
1996
1997
1998
1999
2000
2001
2002
2003
2004
2005
2006
2007
2008
2009
2010
2011
2012
2013
2014
2015
2016
2017
2018
2019
2020
2021
2022
2023
2024
2025
2026
2027
2028
2029
2030
2031
2032
2033
2034
2035
2036
2037
2038
2039
2040
2041
2042
2043
2044
2045
2046
2047
2048
2049
2050
2051
2052
2053
2054
2055
2056
2057
2058
2059
2060
2061
2062
2063
2064
2065
2066
2067
2068
2069
2070
2071
2072
2073
2074
2075
2076
2077
2078
2079
2080
2081
2082
2083
2084
2085
2086
2087
2088
2089
2090
2091
2092
2093
2094
2095
2096
2097
2098
2099
2100
2101
2102
2103
2104
2105
2106
2107
2108
2109
2110
2111
2112
2113
2114
2115
2116
2117
2118
2119
2120
2121
2122
2123
2124
2125
2126
2127
2128
2129
2130
2131
2132
2133
2134
2135
2136
2137
2138
2139
2140
2141
2142
2143
2144
2145
2146
2147
2148
2149
2150
2151
2152
2153
2154
2155
2156
2157
2158
2159
2160
2161
2162
2163
2164
2165
2166
2167
2168
2169
2170
2171
2172
2173
2174
2175
2176
2177
2178
2179
2180
2181
2182
2183
2184
2185
2186
2187
2188
2189
2190
2191
2192
2193
2194
2195
2196
2197
2198
2199
2200
2201
2202
2203
2204
2205
2206
2207
2208
2209
2210
2211
2212
2213
2214
2215
2216
2217
2218
2219
2220
2221
2222
2223
2224
2225
2226
2227
2228
2229
2230
2231
2232
2233
2234
2235
2236
2237
2238
2239
2240
2241
2242
2243
2244
2245
2246
2247
2248
2249
2250
2251
2252
2253
2254
2255
2256
2257
2258
2259
2260
2261
2262
2263
2264
2265
2266
2267
2268
2269
2270
2271
2272
2273
2274
2275
2276
2277
2278
2279
2280
2281
2282
2283
2284
2285
2286
2287
2288
2289
2290
2291
2292
2293
2294
2295
2296
2297
2298
2299
2300
2301
2302
2303
2304
2305
2306
2307
2308
2309
2310
2311
2312
2313
2314
2315
2316
2317
2318
2319
2320
2321
2322
2323
2324
2325
2326
2327
2328
2329
2330
2331
2332
2333
2334
2335
2336
2337
2338
2339
2340
2341
2342
2343
2344
2345
2346
2347
2348
2349
2350
2351
2352
2353
2354
2355
2356
2357
2358
2359
2360
2361
2362
2363
2364
2365
2366
2367
2368
2369
2370
2371
2372
2373
2374
2375
2376
2377
2378
2379
2380
2381
2382
2383
2384
2385
2386
2387
2388
2389
2390
2391
2392
2393
2394
2395
2396
2397
2398
2399
2400
2401
2402
2403
2404
2405
2406
2407
2408
2409
2410
2411
2412
2413
2414
2415
2416
2417
2418
2419
2420
2421
2422
2423
2424
2425
2426
2427
2428
2429
2430
2431
2432
2433
2434
2435
2436
2437
2438
2439
2440
2441
2442
2443
2444
2445
2446
2447
2448
2449
2450
2451
2452
2453
2454
2455
2456
2457
2458
2459
2460
2461
2462
2463
2464
2465
2466
2467
2468
2469
2470
2471
2472
2473
2474
2475
2476
2477
2478
2479
2480
2481
2482
2483
2484
2485
2486
2487
2488
2489
2490
2491
2492
2493
2494
2495
2496
2497
2498
2499
2500
2501
2502
2503
2504
2505
2506
2507
2508
2509
2510
2511
2512
2513
2514
2515
2516
2517
2518
2519
2520
2521
2522
2523
2524
2525
2526
2527
2528
2529
2530
2531
2532
2533
2534
2535
2536
2537
2538
2539
2540
2541
2542
2543
2544
2545
2546
2547
2548
2549
2550
2551
2552
2553
2554
2555
2556
2557
2558
2559
2560
2561
2562
2563
2564
2565
2566
2567
2568
2569
2570
2571
2572
2573
2574
2575
2576
2577
2578
2579
2580
2581
2582
2583
2584
2585
2586
2587
2588
2589
2590
2591
2592
2593
2594
2595
2596
2597
2598
2599
2600
2601
2602
2603
2604
2605
2606
2607
2608
2609
2610
2611
2612
2613
2614
2615
2616
2617
2618
2619
2620
2621
2622
2623
2624
2625
2626
2627
2628
2629
2630
2631
2632
2633
2634
2635
2636
2637
2638
2639
2640
2641
2642
2643
2644
2645
2646
2647
2648
2649
2650
2651
2652
2653
2654
2655
2656
2657
2658
2659
2660
2661
2662
2663
2664
2665
2666
2667
2668
2669
2670
2671
2672
2673
2674
2675
2676
2677
2678
2679
2680
2681
2682
2683
2684
2685
2686
2687
2688
2689
2690
2691
2692
2693
2694
2695
2696
2697
2698
2699
2700
2701
2702
2703
2704
2705
2706
2707
2708
2709
2710
2711
2712
2713
2714
2715
2716
2717
2718
2719
2720
2721
2722
2723
2724
2725
2726
2727
2728
2729
2730
2731
2732
2733
2734
2735
2736
2737
2738
2739
2740
2741
2742
2743
2744
2745
2746
2747
2748
2749
2750
2751
2752
2753
2754
2755
2756
2757
2758
2759
2760
2761
2762
2763
2764
2765
2766
2767
2768
2769
2770
2771
2772
2773
2774
2775
2776
2777
2778
2779
2780
2781
2782
2783
2784
2785
2786
2787
2788
2789
2790
2791
2792
2793
2794
2795
2796
2797
2798
2799
2800
2801
2802
2803
2804
2805
2806
2807
2808
2809
2810
2811
2812
2813
2814
2815
2816
2817
2818
2819
2820
2821
2822
2823
2824
2825
2826
2827
2828
2829
2830
2831
2832
2833
2834
2835
2836
2837
2838
2839
2840
2841
2842
2843
2844
2845
2846
2847
2848
2849
2850
2851
2852
2853
2854
2855
2856
2857
2858
2859
2860
2861
2862
2863
2864
2865
2866
2867
2868
2869
2870
2871
2872
2873
2874
2875
2876
2877
2878
2879
2880
2881
2882
2883
2884
2885
2886
2887
2888
2889
2890
2891
2892
2893
2894
2895
2896
2897
2898
2899
2900
2901
2902
2903
2904
2905
2906
2907
2908
2909
2910
2911
2912
2913
2914
2915
2916
2917
2918
2919
2920
2921
2922
2923
2924
2925
2926
2927
2928
2929
2930
2931
2932
2933
2934
2935
2936
2937
2938
2939
2940
2941
2942
2943
2944
2945
2946
2947
2948
2949
2950
2951
2952
2953
2954
2955
2956
2957
2958
2959
2960
2961
2962
2963
2964
2965
2966
2967
2968
2969
2970
2971
2972
2973
2974
2975
2976
2977
2978
2979
2980
2981
2982
2983
2984
2985
2986
2987
2988
2989
2990
2991
2992
2993
2994
2995
2996
2997
2998
2999
3000
3001
3002
3003
3004
3005
3006
3007
3008
3009
3010
3011
3012
3013
3014
3015
3016
3017
3018
3019
3020
3021
3022
3023
3024
3025
3026
3027
3028
3029
3030
3031
3032
3033
3034
3035
3036
3037
3038
3039
3040
3041
3042
3043
3044
3045
3046
3047
3048
3049
3050
3051
3052
3053
3054
3055
3056
3057
3058
#MCS-Benchmark-Output/1
#software Blah
#options  timeout=30.00
#timestamp 2013-07-14T10:54:17.592052
#File chembl13_knearest_2.smi
##   Loaded 2000 structures.
#   Test cases found using 2-nearest Tanimoto search. Seed=2486356142
#   query=CHEMBL526291 num hits=2 minimum score=0.97 
#  Using CHEMBL526291 CHEMBL498211
1 . 1 29 32 1.36 F-c1:c:c:c(-c2:n:c3:n(:c:c:c(-C(-C)-C-N(-C)-C):c:3):c:2-c2:n:c(-N):n:c:c:2):c:c:1
#   query=CHEMBL79165 num hits=2 minimum score=0.87 
#  Using CHEMBL79165 CHEMBL282433
2 . 1 18 19 0.06 N(-c1:c:c:c:c:c:1-C)-C(-N-c1:c:c:c:c:c:1-C)=N
#   query=CHEMBL283052 num hits=2 minimum score=0.99 
#  Using CHEMBL283052 CHEMBL26288
3 . 1 27 30 0.48 O(-c1:c:c:c(-n2:c(-C):c3:c(-C):n:n:c(-c4:c:c:c:c:c:4):c:3:c:2-C):c:c:1)-C-C
#   query=CHEMBL357551 num hits=2 minimum score=1.00 
#  Using CHEMBL153934 CHEMBL152361
4 . 1 20 20 0.08 O=C(-N-C-C-C-C-C-C-C)-C-c1:c:c:c(-N(-C)-C):c:c:1
#   query=CHEMBL485450 num hits=2 minimum score=0.99 
#  Using CHEMBL485450 CHEMBL498061
5 . 1 26 29 0.44 N(-c1:c:c:c:c(-c2:c:c:c:c:c:2):c:1)-C-c1:n(-C-c2:c:c:c:c:c:2):c:n:c:1
#   query=CHEMBL57240 num hits=2 minimum score=1.00 
#  Using CHEMBL57240 CHEMBL57287
6 . 1 43 45 1.12 Cl-c1:c:c:c:c(-C(-O)-C-N-C(-C)-C-c2:c:c:c3-O-C(-O-c:3:c:2)(-C(-O-C-O-C(-C(-C)-C)=O)=O)-C(-O-C-O-C(-C(-C)-C)=O)=O):c:1
#   query=CHEMBL1385688 num hits=2 minimum score=0.98 
#  Using CHEMBL1385688 CHEMBL1447662
7 . 1 21 21 0.02 S(-N-C(-C)=O)(-c1:c:c:c(-N-C(-N-C(-C-C)=O)=S):c:c:1)(=O)=O
#   query=CHEMBL118111 num hits=2 minimum score=0.99 
#  Using CHEMBL118111 CHEMBL450591
8 . 1 20 20 0.02 O(-C-C-C-C-C-C-C)-C(-C=C-c1:c:c:c(-O):c(-O):c:1)=O
#   query=CHEMBL348206 num hits=2 minimum score=0.95 
#  Using CHEMBL348206 CHEMBL151444
9 . 1 21 22 0.13 N1(-C-C-S(-O)-C-1-C-O-c1:c:c:c:c:c:1-O-C)-C(-C-S-C)=O
#   query=CHEMBL1765397 num hits=2 minimum score=1.00 
#  Using CHEMBL1765397 CHEMBL359935
10 F -1 -1 -1 30.00 -
#   query=CHEMBL565844 num hits=2 minimum score=0.89 
#  Using CHEMBL565844 CHEMBL894
11 . 1 16 16 0.03 Cl-c1:c:c:c:c(-C(-C(-N-C(-C)(-C)-C)-C)=O):c:1
#   query=CHEMBL7929 num hits=2 minimum score=0.91 
#  Using CHEMBL7929 CHEMBL7914
12 . 1 27 30 0.47 O=C1-N-C(-c2:c:c(-N-c3:c:c:c(-C):c:c:3):c(-N-c3:c:c:c(-C):c:c:3):c:c-1:2)=O
#   query=CHEMBL1097745 num hits=2 minimum score=0.81 
#  Using CHEMBL1097745 CHEMBL1096398
13 . 1 23 24 0.23 O=C(-N-c1:c:c(-c:c:c:c:c:c:c):c:c:c:1-N)-c1:c:c:c:c:c:1
#   query=CHEMBL540787 num hits=2 minimum score=0.81 
#  Using CHEMBL540787 CHEMBL1371050
14 . 1 13 13 0.01 O(-c1:c:c:c(-Cl):c:c:1-Cl)-C-C(-N)=N
#   query=CHEMBL1592475 num hits=2 minimum score=0.88 
#  Using CHEMBL1592475 CHEMBL1719573
15 . 1 23 24 0.04 O(-c1:c:c:c:c:c:1)-C-C-C(-N-N-C(-C-n1:n:c(-C):c:c:1-C)=O)=O
#   query=CHEMBL173535 num hits=2 minimum score=0.99 
#  Using CHEMBL173535 CHEMBL368519
16 . 1 17 19 0.31 N1(-c2:n3:n:c:n:c:3:n:c(-C):c:2-C-C-1-C-C)-C-C
#   query=CHEMBL1873089 num hits=2 minimum score=0.94 
#  Using CHEMBL1873089 CHEMBL1334102
17 . 1 22 23 0.16 S(-N(-C-C)-C-C)(-c1:c:c:c:c(-N-C(-c2:o:c:c:c:2)=O):c:1)(=O)=O
#   query=CHEMBL1682991 num hits=2 minimum score=0.87 
#  Using CHEMBL1682991 CHEMBL1682990
18 . 1 21 22 0.07 N(-C-c1:n:c:c:c:c:1)(-C-C-C-C-N)-C(-C)-c1:n:c:c:c:c:1
#   query=CHEMBL294229 num hits=2 minimum score=0.99 
#  Using CHEMBL294229 CHEMBL59869
19 . 1 26 28 0.44 Cl-c1:c:c:c2-N(-C-C-O)-C(-C(-N=C(-c3:c:c:c:c:c:3)-c:2:c:1)-O-C(-C)=O)=O
#   query=CHEMBL1501591 num hits=2 minimum score=0.79 
#  Using CHEMBL1501591 CHEMBL1370010
20 . 1 14 14 0.06 N-c1:c:c(:c(-C):c:c(:o)=O):c:c:c:1-O
#   query=CHEMBL1491536 num hits=2 minimum score=0.95 
#  Using CHEMBL1491536 CHEMBL1610402
21 . 1 24 26 0.28 N1(-C)-C(-C(-O)=C(-C(-c2:c:c:c:c:c:2)=O)-C-1-c1:c:c:c(-O-C):c:c:1)=O
#   query=CHEMBL1398388 num hits=2 minimum score=0.95 
#  Using CHEMBL1398388 CHEMBL1707239
22 . 1 24 27 0.62 Cl-c1:c:c:c(-n2:n:c:n:c:2):c(-N-C(-c2:n:c3:n(:c:c:c:c:3):c:2)=O):c:1
#   query=CHEMBL557548 num hits=2 minimum score=0.96 
#  Using CHEMBL557548 CHEMBL539650
23 . 1 39 42 8.93 S(-c1:c2:c:c(-O-C-c3:n:c:c:c:c:3):c:c:c:2:n(-C-c2:c:c:c(-c:n:c):c:c:2):c:1-C-C(-C)(-C)-C(-O)=O)-C(-C)(-C)-C
#   query=CHEMBL605902 num hits=2 minimum score=0.98 
#  Using CHEMBL605902 CHEMBL606276
24 . 1 21 23 0.21 O(-N=C-C1-O-C(-n2:c:n:c3:c(-N):n:c:n:c:2:3)-C(-O)-C-1-O)-C
#   query=CHEMBL1085746 num hits=2 minimum score=0.89 
#  Using CHEMBL1085746 CHEMBL589135
25 . 1 24 25 0.15 O(-c(:c:c):c:c)-C1-C-C-N(-C(-N-C-c2:c:c:c(-Cl):c:c:2-Cl)=O)-C-C-1
## Total: 25/45.7s (0.5/s) Complete: 24/15.7s (1.5/s) Incomplete: 0/0.0s Fail: 1 Kill: 0
#   query=CHEMBL1326573 num hits=2 minimum score=0.99 
#  Using CHEMBL1326573 CHEMBL1534275
26 . 1 18 19 0.14 O=c1:n(-c2:c:c:c:c(-Cl):c:2):c(-C):c:c(-C):c:1-C#N
#   query=CHEMBL191866 num hits=2 minimum score=0.97 
#  Using CHEMBL191866 CHEMBL373148
27 . 1 30 32 0.71 O(-C)-c1:c:c:c2-C-C-N(-C(-C-C(-N)-C(-N3-C-C-C-C-3-C#N)=O)=O)-C(-C(-C)(-C)-C)-c:2:c:1
#   query=CHEMBL512663 num hits=2 minimum score=0.93 
#  Using CHEMBL512663 CHEMBL469576
28 . 1 23 25 0.24 Cl-c1:c:c:c(-C-N2-C-C-C(-N-C-C3-C-C-C-C-C-3)-C-C-2):c(-F):c:1
#   query=CHEMBL1365757 num hits=2 minimum score=0.98 
#  Using CHEMBL1365757 CHEMBL1336263
29 . 1 24 26 0.23 O(-C-C)-C(-C1-C(-c2:c:c:c:c:c:2)-C(-C(-O)=O)-C-1-c1:c:c:c:c:c:1)=O
#   query=CHEMBL1541444 num hits=2 minimum score=0.99 
#  Using CHEMBL1541444 CHEMBL1471382
30 . 1 29 31 0.37 S(-N1-C-C-C-C-C-1)(-N1-C-C-C-C(-C(-N-C-c2:c:c(-O-C):c:c:c:2-O-C)=O)-C-1)(=O)=O
#   query=CHEMBL259562 num hits=2 minimum score=0.87 
#  Using CHEMBL259562 CHEMBL177909
31 . 1 28 31 0.43 N1(-c2:c:c:c(-F):c:c:2)-C(-C(-C-C-C-c2:c:c:c:c:c:2)-C-1-c1:c:c:c(-O):c:c:1)=O
#   query=CHEMBL1515359 num hits=2 minimum score=0.98 
#  Using CHEMBL1515359 CHEMBL1590658
32 . 1 32 35 0.54 S(-N1-C-C-O-C-C-1)(-c1:c:c:c(-N2-C-C-O-C-C-2):c(-N-C(-C=C-c2:c:c:c:c:c:2)=O):c:1)(=O)=O
#   query=CHEMBL223517 num hits=2 minimum score=0.95 
#  Using CHEMBL223517 CHEMBL375852
33 . 1 26 29 0.38 s1:c(-c2:c:c:c:c:c:2):n:c(-c2:c:c:c:c:c:2):c:1-N-C(-c1:c:c:c:c:c:1)=O
#   query=CHEMBL57249 num hits=2 minimum score=0.98 
#  Using CHEMBL57249 CHEMBL56975
34 . 1 47 51 9.78 N(-C-C(-O)-c1:c:c:c:c(-Cl):c:1)-C(-C)-C-c1:c:c:c2-O-C(-O-c:2:c:1)(-C(-O-C-C-O-c1:c:c:c:c:c:1)=O)-C(-O-C-C-O-c1:c:c:c:c:c:1)=O
#   query=CHEMBL1435859 num hits=2 minimum score=0.99 
#  Using CHEMBL1435859 CHEMBL1520489
35 . 1 24 25 0.23 N1(-C-C=C-C-1(-C-C(-C)-C)-C(-N-C-C-O-C)=O)-C(-c1:c:c:c:c:c:1)=O
#   query=CHEMBL1354685 num hits=2 minimum score=0.93 
#  Using CHEMBL1354685 CHEMBL471754
36 . 1 31 31 6.21 O(-C(-C)=O)-C1-C-C-C(-C)(-C-C-C)-C(-C-C-C-C(-C)(-C-C)-C-C-C-C(-C)-C-C-C)-C-1(-C)-C
#   query=CHEMBL1549146 num hits=2 minimum score=0.94 
#  Using CHEMBL1549146 CHEMBL1536719
37 . 1 29 32 0.64 O(-C)-c1:c:c:c:c:c:1-C(-N-c1:n(-C2-C-C-N(-C-c3:c:c:c:c:c:3)-C-C-2):n:c:c:1)=O
#   query=CHEMBL197465 num hits=2 minimum score=0.91 
#  Using CHEMBL197465 CHEMBL195452
38 . 1 22 24 0.23 s1:c2:n:c:c(-C(-N-C-c3:c:c:c(-Cl):c:c:3)=O):c(-O):c:2:c:c:1-C
#   query=CHEMBL1415078 num hits=2 minimum score=0.96 
#  Using CHEMBL1415078 CHEMBL1868349
39 . 1 24 27 0.39 O1-C-C-N(-C-c2:o:n:c(-C3(-c4:c:c:c(-C):c:c:4)-C-C-C-C-3):n:2)-C-C-1
#   query=CHEMBL1564645 num hits=2 minimum score=0.96 
#  Using CHEMBL1564645 CHEMBL1433675
40 . 1 25 27 0.16 Cl-c1:c:c:c(-O-C-c2:n:n:c(-S-C-C(-N-c3:c:c:c:c:c:3)=O):o:2):c:c:1
#   query=CHEMBL312185 num hits=2 minimum score=0.99 
#  Using CHEMBL312185 CHEMBL314782
41 . 1 27 30 1.23 N1(-N=C(-c2:c:c:c(-O-C):c(-O):c:2)-C2-C-C=C-C-C-2-C-1=O)-C1-C-C-C-C-C-C-1
#   query=CHEMBL1773608 num hits=2 minimum score=0.89 
#  Using CHEMBL1773608 CHEMBL69224
42 . 1 22 24 0.37 O-c1:c:c(-c2:o:c3:c:c(-O):c:c(-O):c:3:c(:c:2-C)=O):c:c:c:1-O
#   query=CHEMBL1365088 num hits=2 minimum score=0.95 
#  Using CHEMBL1365088 CHEMBL1489011
43 . 1 29 32 0.45 o1:c:c:c:c:1-C(-N1-C-C-N(-C(-C-S-c2:s:c(:n(-c3:c:c:c:c:c:3):n:2)=S)=O)-C-C-1)=O
#   query=CHEMBL1862634 num hits=2 minimum score=0.98 
#  Using CHEMBL1862634 CHEMBL1858421
44 . 1 20 22 0.15 O(-C)-c1:c:c:c(-c2:o:c:c(-C-n3:c:c:n:c:3-C):n:2):c:c:1
#   query=CHEMBL563796 num hits=2 minimum score=1.00 
#  Using CHEMBL551656 CHEMBL563796
45 F -1 -1 -1 30.00 -
#   query=CHEMBL1170490 num hits=2 minimum score=1.00 
#  Using CHEMBL1170490 CHEMBL1683773
46 F -1 -1 -1 30.00 -
#   query=CHEMBL1717387 num hits=2 minimum score=0.98 
#  Using CHEMBL1717387 CHEMBL1347515
47 . 1 24 26 0.29 N(-C-C1(-c2:c:c:c(-O-C):c:c:2)-C-C-O-C-C-1)-C(-c1:c:c:c:c:c:1)=O
#   query=CHEMBL136497 num hits=2 minimum score=0.91 
#  Using CHEMBL136497 CHEMBL1490418
48 . 1 15 16 0.06 Cl-c1:c:c:c:c:c:1-c1:n:c(-N):n:c(-N):n:1
#   query=CHEMBL452673 num hits=2 minimum score=0.93 
#  Using CHEMBL452673 CHEMBL46084
49 . 1 13 13 0.01 O1-C(-C(-O-C)=C(-O)-C-1-C(-O)-C-O)=O
#   query=CHEMBL157509 num hits=2 minimum score=0.98 
#  Using CHEMBL157509 CHEMBL182170
50 . 1 38 41 0.69 O(-C)-c1:c:c:c(-C-N-c2:n:c(-N-C-C-O):n:c3:c(-N-C-c4:c:c:c(-O-C):c:c:4):n:c(-N-C-C-O):n:c:3:2):c:c:1
## Total: 50/129.6s (0.4/s) Complete: 47/39.6s (1.2/s) Incomplete: 0/0.0s Fail: 3 Kill: 0
#   query=CHEMBL1390704 num hits=2 minimum score=0.83 
#  Using CHEMBL1390704 CHEMBL1410096
51 . 1 25 26 0.20 S(-O-c1:c:c:c(-C=C(-C)-C(-N)=O):c:c:1-O-C-C)(-c1:c:c:c:c:c:1)(=O)=O
#   query=CHEMBL1783552 num hits=2 minimum score=0.87 
#  Using CHEMBL1783552 CHEMBL1783556
52 . 1 20 21 0.07 S=C(-N-C-c1:c:c:c:c:c:1)-N-C-c1:n:c(-Cl):c:n:c:1-N
#   query=CHEMBL144221 num hits=2 minimum score=0.84 
#  Using CHEMBL144221 CHEMBL144276
53 . 1 19 21 0.29 n1:n:c2-C(-C)(-C)-C-C(-C)(-C)-c:2:n:c:1-c1:c:c:c:c:c:1
#   query=CHEMBL1716431 num hits=2 minimum score=0.98 
#  Using CHEMBL1716431 CHEMBL1720610
54 . 1 37 40 0.60 S(-N1-C-C-N(-c2:c:c:c:c:c:2)-C-C-1)(-c1:c:c:c:c(-C(-N(-C)-C-C(-N-c2:c(-C):c:c:c:c:2-C)=O)=O):c:1)(=O)=O
#   query=CHEMBL1254142 num hits=2 minimum score=0.99 
#  Using CHEMBL1254142 CHEMBL1254396
55 . 1 26 29 0.69 N1(-N-C2-C(-O-C(-O-C)-C-C=2)(-c2:c:c:c:c:c:2)-C-C-C-1=O)-c1:c:c:c:c:c:1
#   query=CHEMBL1086447 num hits=2 minimum score=0.69 
#  Using CHEMBL1086447 CHEMBL256146
56 . 1 10 9 0.01 O=C(-C=C-C)-C-C-C-C-C
#   query=CHEMBL455651 num hits=2 minimum score=0.99 
#  Using CHEMBL455651 CHEMBL454648
57 . 1 28 30 0.46 O=C(-N-C)-c1:c:c:c(-N-c2:n:c:c(-F):c(-c3:n(-C(-C)-C):c(-C):n:c:3):n:2):c:c:1-F
#   query=CHEMBL251545 num hits=2 minimum score=0.99 
#  Using CHEMBL251545 CHEMBL251544
58 . 1 36 39 1.89 O=C(-N(-C)-c1:c:c:c:c:c:1)-C(-c1:c:c:c(-C(-N-c2:c:c:c:c:c:2-N)=O):c:c:1)-C(-N-c1:c:c:c:c:c:1)=O
#   query=CHEMBL1557193 num hits=2 minimum score=0.91 
#  Using CHEMBL1557193 CHEMBL1455372
59 . 1 31 32 0.16 S(-N(-C)-c1:c:c:c:c:c:1-O-C)(-c1:c:c:c(-C(-O-C-C(-N-C-c:c:c:c)=O)=O):c:c:1)(=O)=O
#   query=CHEMBL1705567 num hits=2 minimum score=0.99 
#  Using CHEMBL1705567 CHEMBL1543230
60 . 1 32 35 0.59 O(-c1:c:c:c(-C-N2-C-C-C(-n3:n:c:c:c:3-N-C(-C-C-c3:c:c:c:c:c:3)=O)-C-C-2):c:c:1)-C-C
#   query=CHEMBL129470 num hits=2 minimum score=0.95 
#  Using CHEMBL129470 CHEMBL130352
61 . 1 19 20 0.09 O-c1:n:n:c(-C(-F)(-F)-F):c:1-C-c1:c:c:c(-C-C):c:c:1
#   query=CHEMBL463786 num hits=2 minimum score=0.89 
#  Using CHEMBL463786 CHEMBL456839
62 . 1 22 23 0.18 O-C1-C-C-C(-C)(-C)-C(-C=C-C(-C=C-c2:c:c:c:c:c:2)=O)=C-1-C
#   query=CHEMBL1879423 num hits=2 minimum score=0.97 
#  Using CHEMBL1879423 CHEMBL1892495
63 . 1 39 42 1.26 S1(-N(-C-c2:c:c:c(-c3:c:c:c:c:c:3):c:c:2)-C(-C-C(-C)-C)-C(-N(-C-c2:n:n:n(-C-C-O-C-O-C):c:2)-C-C-1)=O)(=O)=O
#   query=CHEMBL1093042 num hits=2 minimum score=0.93 
#  Using CHEMBL1093042 CHEMBL1092762
64 . 1 18 18 0.01 N(-O)-C(-C-C-C-C-C(-N-c1:c:c:c(-C):c:c:1)=O)=O
#   query=CHEMBL1630591 num hits=2 minimum score=0.91 
#  Using CHEMBL1630591 CHEMBL1630599
65 . 1 18 19 0.10 O-N(-c1:c:c:c:c(-c2:n:c(-N-C(-C)-C):o:n:2):c:1)=O
#   query=CHEMBL360642 num hits=2 minimum score=0.99 
#  Using CHEMBL360642 CHEMBL186585
66 . 1 22 24 0.24 F-c1:c:c:c2:n(-C-C-N):c:c(-S(-c3:c:c:c:c:c:3)(=O)=O):c:2:c:1
#   query=CHEMBL1209628 num hits=2 minimum score=0.99 
#  Using CHEMBL1209628 CHEMBL1209625
67 . 1 24 26 0.36 Cl-c1:c:c:c(-C(-N2-S(-C(-n3:c:n:c:c:3-C-2)-C-C(-C)-C)(=O)=O)-C):c:c:1
#   query=CHEMBL588683 num hits=2 minimum score=0.92 
#  Using CHEMBL588683 CHEMBL1336856
68 . 1 25 27 0.32 O=C(-N-c1:c:c:c:c:c:1)-N-c1:c:c:c(-n2:n:c(-C(-F)(-F)-F):c:c:2):c:c:1
#   query=CHEMBL403999 num hits=2 minimum score=0.87 
#  Using CHEMBL403999 CHEMBL252616
69 . 1 26 28 0.63 Cl-c1:c:c:c(-S(-N2-C(-C-C)-C-C-C-C-2-C2(-C-c(:n:c):o)-C-C-2)(=O)=O):c:c:1
#   query=CHEMBL1863000 num hits=2 minimum score=0.97 
#  Using CHEMBL1863000 CHEMBL1863213
70 . 1 32 35 3.16 Cl-c1:c:c:c(-C(-N-C2-C-C-N(-c3:c:c:c:c:c:3-C(-F)(-F)-F)-C-C-2)-c2:c:c:c:n:c:2):c(-F):c:1
#   query=CHEMBL230154 num hits=2 minimum score=1.00 
#  Using CHEMBL218010 CHEMBL230154
71 . 1 39 42 5.69 Cl-c1:c:c:c(-C(-N-c2:c:c:c(-N-c3:n:c(-N(-C-C-N)-C-C-N):n:c(-N4-C-C(-N)-C-C(-N)-C-4):n:3):c:c:2-O)=O):c:c:1
#   query=CHEMBL93151 num hits=2 minimum score=0.96 
#  Using CHEMBL93151 CHEMBL92530
72 . 1 30 33 0.86 S(-N-C1-C-C-N(-C-c2:c:c(-C(-N)=N):c:c:c:2-O)-C-1=O)(-c1:s:c2:c:n:c:c:c:2:c:1)(=O)=O
#   query=CHEMBL62331 num hits=2 minimum score=0.88 
#  Using CHEMBL62331 CHEMBL63979
73 . 1 17 18 0.07 O-N(-c1:n:c:c:n:1-C-c1:n:c(-O):n:c(-O):c:1)=O
#   query=CHEMBL1684754 num hits=2 minimum score=0.96 
#  Using CHEMBL1684754 CHEMBL1684751
74 . 1 24 27 0.64 O=C(-N1-N=C(-c2:c:c:c:c3:c:c:c:c:c:3:2)-C-C-1-c1:c:c:c:c:c:1)-C
#   query=CHEMBL1303660 num hits=2 minimum score=0.99 
#  Using CHEMBL1303660 CHEMBL1531488
75 . 1 22 24 0.54 N(-C-C)(-C-C-C)-C(-c1:c:c:c:c2-C(-c3:c:c:c:c:c:3-c:2:1)=O)=O
## Total: 75/148.7s (0.5/s) Complete: 72/58.7s (1.2/s) Incomplete: 0/0.0s Fail: 3 Kill: 0
#   query=CHEMBL1414016 num hits=2 minimum score=0.94 
#  Using CHEMBL1414016 CHEMBL11757
76 . 1 31 35 2.19 S(-N-c1:n:c2:n:c(-c3:c:c:c:c:c:3):c:c(-c3:c:c:c:c:c:3):n:2:n:1)(-c1:c:c:c:c:c:1)(=O)=O
#   query=CHEMBL56853 num hits=2 minimum score=0.98 
#  Using CHEMBL56853 CHEMBL236609
77 . 1 32 36 1.55 N1(-C-C-C-c2:c:c:c:c:c:2)-C-C-C(-N-c2:n:c3:c:c:c:c:c:3:n:2-C-c2:c:c:c:c:c:2)-C-C-1
#   query=CHEMBL1507792 num hits=2 minimum score=0.90 
#  Using CHEMBL1507792 CHEMBL1540709
78 . 1 26 28 0.24 S=C(-N-c1:c:c:c:c(-O-C):c:1)-N1-C-C-N(-C-C=C-c2:c:c:c:c:c:2)-C-C-1
#   query=CHEMBL1626337 num hits=2 minimum score=0.96 
#  Using CHEMBL1626337 CHEMBL1443519
79 . 1 27 29 0.47 S(-C-C(-O)=O)-C1-N(-c2:c:c:c:c:c:2)-C(-C-C)(-C-C)-C(-N=1)=N-c1:c:c:c:c:c:1
#   query=CHEMBL1426980 num hits=2 minimum score=0.98 
#  Using CHEMBL1426980 CHEMBL1367779
80 . 1 22 24 0.46 s1:c:c:c:c:1-c1:n:n:c(-N(-C-C)-C-C-C-C):c2:c:c:c:c:c:2:1
#   query=CHEMBL134572 num hits=2 minimum score=0.94 
#  Using CHEMBL134572 CHEMBL334643
81 . 1 29 32 3.46 O-C(-c1:c:c:c(-C2-c3:c:c(-C(-C)(-C)-C):c:c:c:3-N(-C)-c3:c:c:c:c:c:3-N=2):c:c:1)=O
#   query=CHEMBL186264 num hits=2 minimum score=1.00 
#  Using CHEMBL186264 CHEMBL189774
82 . 1 27 29 0.28 S1-c2:c:c(-O-C):c(-O-C):c:c:2-C-C-1-C(-C-C-c1:c:c:n(-C-C-O-C):c:c:1)=O
#   query=CHEMBL1076349 num hits=2 minimum score=0.92 
#  Using CHEMBL1076349 CHEMBL1081540
83 . 1 19 21 0.23 Cl-c1:c:c:c:c(-N-c2:n:c:n:c3:c:c:c(-F):c:c:3:2):c:1
#   query=CHEMBL1429042 num hits=2 minimum score=0.89 
#  Using CHEMBL1429042 CHEMBL1566722
84 . 1 19 21 0.18 Cl-c1:c:c:c2:c(-N-N-c3:c:c:c:c:c:3):c:c:n:c:2:c:1
#   query=CHEMBL1496959 num hits=2 minimum score=0.87 
#  Using CHEMBL1496959 CHEMBL1412911
85 . 1 21 23 0.21 S1-C(-C(-N=C-1-N1-C-C-N(-C-C)-C-C-1)=O)=C-c1:o:c(-C):c:c:1
#   query=CHEMBL1346702 num hits=2 minimum score=0.98 
#  Using CHEMBL1346702 CHEMBL1401072
86 . 1 27 30 0.65 O1-C-C-N(-C-C-N2-C-N=C(-N-c3:n:c4:c:c:c(-C):c:c:4:c(-C):n:3)-N-C-2)-C-C-1
#   query=CHEMBL1877604 num hits=2 minimum score=0.95 
#  Using CHEMBL1877604 CHEMBL1883026
87 . 1 25 27 0.25 S(-C)-c1:n:c:n:c2:n(-C-C-C-N(-C)-C-c3:c:c:c:c(-O-C):c:3):c:n:c:2:1
#   query=CHEMBL297333 num hits=2 minimum score=0.96 
#  Using CHEMBL297333 CHEMBL1335686
88 . 1 20 21 0.10 N(-c1:c:c:c:c:c:1-F)-C(-c1:c:c:c(-O-C):c(-O-C):c:1)=O
#   query=CHEMBL1834460 num hits=2 minimum score=0.99 
#  Using CHEMBL1834460 CHEMBL1834459
89 F -1 -1 -1 30.00 -
#   query=CHEMBL376730 num hits=2 minimum score=0.89 
#  Using CHEMBL376730 CHEMBL221845
90 . 1 18 19 0.04 s1:n:n:c(-C(-O-c2:c:c:c:c(-C):c:2)-C(-N-C)=O):c:1
#   query=CHEMBL1552152 num hits=2 minimum score=0.98 
#  Using CHEMBL1552152 CHEMBL1455215
91 . 1 31 34 0.86 Cl-c1:c:c:c2:n(-C-C(-N-C-C-C-c3:c:c:c:c:c:3)=O):c(:n:c(-c3:c:c:c:c:c:3):c:2:c:1)=O
#   query=CHEMBL1560249 num hits=2 minimum score=0.99 
#  Using CHEMBL1560249 CHEMBL1325820
92 . 1 34 38 2.96 S(-c1:c:c:c(-C):c:c:1)(-c1:c(:c2:c:c3-O-C-O-c:3:c:c:2:n(-C-C(-N-c2:c:c:c:c:c:2)=O):c:1)=O)(=O)=O
#   query=CHEMBL573784 num hits=2 minimum score=0.83 
#  Using CHEMBL573784 CHEMBL444505
93 . 1 17 17 0.03 O-C(-C-C-c1:c:c:c(-O):c(-C-C=C(-C)-C):c:1)=O
#   query=CHEMBL321253 num hits=2 minimum score=0.94 
#  Using CHEMBL321253 CHEMBL113303
94 . 1 25 26 0.05 N(-C)-C(-C(-C-C-C-C-C-C-O-c1:c:c:c(-c2:c:c:c:c:c:2):c:c:1)=O)=O
#   query=CHEMBL1587600 num hits=2 minimum score=0.84 
#  Using CHEMBL1587600 CHEMBL1577811
95 . 1 21 22 0.08 N1(-C-C-N(-C(-C=C-c2:c:c:c:c:c:2)=O)-C-C-1)-C(-O-C-C)=O
#   query=CHEMBL1529305 num hits=2 minimum score=0.91 
#  Using CHEMBL1529305 CHEMBL80533
96 . 1 21 22 0.09 N(-C-c1:c:c:c:c(-O-C):c:1)-C(-C-C-c1:c:c:c(-O):c:c:1)=O
#   query=CHEMBL1412891 num hits=2 minimum score=0.99 
#  Using CHEMBL1412891 CHEMBL1436349
97 . 1 28 31 0.48 s1:c2:c:c:c:c:c:2:c2:c(:n(-C(-C)-C(-N-C-C-c3:c:c:c:c:c:3)=O):n:c(-C):c:1:2)=O
#   query=CHEMBL308924 num hits=2 minimum score=0.82 
#  Using CHEMBL308924 CHEMBL306462
98 . 1 15 16 0.07 N12-C-C-C-C(-C(-C(-C-2)=C(-O)-O-C-C)=O)-C-1
#   query=CHEMBL1456124 num hits=2 minimum score=0.95 
#  Using CHEMBL1456124 CHEMBL60169
99 . 1 24 26 0.22 S1-C-C(-C=C)=C(-N2-C(-C(-N-C(-C-c3:n:c(-N):s:c:3)=O)-C-1-2)=O)-C(-O)=O
#   query=CHEMBL1494629 num hits=2 minimum score=0.97 
#  Using CHEMBL1494629 CHEMBL1584098
100 . 1 20 21 0.04 S1-C(-c2:c:c:c(-C):c:c:2)=N-N-C-1-C(-O)-C(-O)-C(-O)-C-O
## Total: 100/194.0s (0.5/s) Complete: 96/74.0s (1.3/s) Incomplete: 0/0.0s Fail: 4 Kill: 0
#   query=CHEMBL173740 num hits=2 minimum score=0.63 
#  Using CHEMBL173740 CHEMBL149514
101 . 1 7 6 0.00 N-S(-O-C-C)(=O)=O
#   query=CHEMBL586727 num hits=2 minimum score=0.78 
#  Using CHEMBL586727 CHEMBL69464
102 . 1 19 19 0.18 O=C(-N-C-C-C(-N(-C-C)-C-C)-C-C)-c1:c:c:c:c:c:1
#   query=CHEMBL1486340 num hits=2 minimum score=0.81 
#  Using CHEMBL1486340 CHEMBL1452458
103 . 1 19 20 0.07 N(-N=C-c1:c:c(-N(-O)=O):c:c:c:1-O)-c1:c:c:c:c:c:1
#   query=CHEMBL211403 num hits=2 minimum score=1.00 
#  Using CHEMBL211403 CHEMBL1615485
104 . 1 15 15 0.01 O-N(-N1-C-C-N(-C(-O-C-C)=O)-C-C-1)=N-O
#   query=CHEMBL1391359 num hits=2 minimum score=0.89 
#  Using CHEMBL1391359 CHEMBL1429455
105 . 1 20 22 0.14 o1:n:c(-N-C(-C-S-c2:n:c:n:c3:s:c:c:c:3:2)=O):c:c:1-C
#   query=CHEMBL348321 num hits=2 minimum score=0.92 
#  Using CHEMBL348321 CHEMBL157311
106 . 1 38 38 0.07 N(-C(-C-C(-O)=O)-C(-N-C(-C-c1:c:c:c(-O-C(-C(-O)=O)-C(-O)=O):c:c:1)-C(-N-C-C-C-C-C)=O)=O)-C(-O-C-C)=O
#   query=CHEMBL1578524 num hits=2 minimum score=0.95 
#  Using CHEMBL1578524 CHEMBL1416774
107 . 1 23 24 0.24 O=C(-N-C-C-N(-C)-C-C)-C-n1:c2:c:c:c:c:c:2:n:c:1-C(-F)(-F)-F
#   query=CHEMBL39432 num hits=2 minimum score=0.93 
#  Using CHEMBL39432 CHEMBL288239
108 . 1 30 33 0.67 N1(-C-c2:c:c:c:c:c:2)-C(-C-c2:c:c:c:c:c:2)-C(-O)-C(-N-C-1=O)-C-C-c1:c:c:c:c:c:1
#   query=CHEMBL1408591 num hits=2 minimum score=0.96 
#  Using CHEMBL1408591 CHEMBL1902218
109 . 1 23 24 0.08 F-c1:c:c:c:c:c:1-O-C-C(-N-c1:c:n:n(-C-C-C-C(-O)=O):c:1)=O
#   query=CHEMBL518634 num hits=2 minimum score=0.93 
#  Using CHEMBL518634 CHEMBL1704815
110 . 1 14 15 0.04 S1(-N=C(-N-C-C)-c2:c:c:c:c:c-1:2)(=O)=O
#   query=CHEMBL132029 num hits=2 minimum score=0.99 
#  Using CHEMBL132029 CHEMBL424455
111 . 1 28 32 1.51 F-c1:c:n2:c(:c(-C(-O)=O):c:c(-C3-C-C-3):c:2:c(-C):c:1-N1-C-C-C(-N-C2-C-C-2)-C-1)=O
#   query=CHEMBL1087235 num hits=2 minimum score=0.96 
#  Using CHEMBL1087235 CHEMBL1088424
112 . 1 25 29 1.64 O1-C-C-C(-n2:c(:n:c3:c:n:c(-n4:c5:c:c:c:c:c:5:n:c:4):n:c:2:3)=O)-C-C-1
#   query=CHEMBL1631985 num hits=2 minimum score=0.98 
#  Using CHEMBL1631985 CHEMBL1631992
113 . 1 27 29 0.36 O(-C(-C=C-C)=O)-C1-C-c2:c(-O):c:c(-O):c:c:2-O-C-1-c1:c:c(-O):c(-O):c(-O):c:1
#   query=CHEMBL1360358 num hits=2 minimum score=0.98 
#  Using CHEMBL1360358 CHEMBL1882457
114 . 1 18 20 0.23 O=C1-N-c2:c:c:c:c:c:2-C-1=N-c1:c:c:c:c:c:1-C
#   query=CHEMBL1650166 num hits=2 minimum score=0.97 
#  Using CHEMBL1650166 CHEMBL1650167
115 . 1 26 28 0.25 N(-c1:n:c(-c2:c:c:c:c:c:2-O-C):c:c(-c2:c:c:c:c:c:2-O-C):n:1)-C(-C)=O
#   query=CHEMBL446402 num hits=2 minimum score=0.99 
#  Using CHEMBL446402 CHEMBL55548
116 . 1 29 32 1.68 F-c1:c:c(-F):c:c:c:1-C(-O)(-C-n1:n:c:n:c:1)-C(-n1:c(:c2:c:c:c:c:c:2:n:c:1)=O)-C
#   query=CHEMBL1301589 num hits=2 minimum score=0.92 
#  Using CHEMBL1301589 CHEMBL1471462
117 . 1 24 27 0.38 N1(-C-C-N(-c2:c:c:c:c:c:2)-C-C-1)-C(-c1:n:o:c(-c2:o:c:c:c:2):c:1)=O
#   query=CHEMBL1179879 num hits=2 minimum score=1.00 
#  Using CHEMBL1179879 CHEMBL103361
118 . 1 31 33 0.25 S(-N)(-c1:c:c:c(-N-C(-C-n2:c(-C-C):c:c(-c3:c:c:c:c:c:3):c:c:2-C-C)=O):c(-Br):c:1)(=O)=O
#   query=CHEMBL1364465 num hits=2 minimum score=0.99 
#  Using CHEMBL1364465 CHEMBL1512149
119 F -1 -1 -1 30.00 -
#   query=CHEMBL1543239 num hits=2 minimum score=0.91 
#  Using CHEMBL1543239 CHEMBL1564604
120 . 1 15 16 0.05 n1(-C):c(:c:c(-O-C-C):c2:c:c:c:c:c:1:2)=O
#   query=CHEMBL14150 num hits=2 minimum score=0.94 
#  Using CHEMBL14150 CHEMBL14263
121 . 1 31 31 0.17 N(-C)(-C(-C(-N-C(-C-N(-C)-C(-C-N-C(-C)=O)=O)=O)-C-c1:c:c:c:c:c:1)=O)-C(-C-C)-C(-N)=O
#   query=CHEMBL461747 num hits=2 minimum score=0.99 
#  Using CHEMBL461747 CHEMBL459873
122 . 1 35 38 0.91 S(-c1:c:c:c(-N-c2:n:c:n:c(-N3-C-C-C(-c4:o:n:c(-C(-C)-C):n:4)-C-C-3):c:2-N(-O)=O):c:c:1)(-C-C)(=O)=O
#   query=CHEMBL1336167 num hits=2 minimum score=0.98 
#  Using CHEMBL1336167 CHEMBL1557360
123 . 1 29 32 0.61 o1:c:c:c(-c2:n:n:c(-S-C-C(-N-c3:s:c:c:n:3)=O):n:2-C-C-c2:c:c:c:c:c:2):c:1-C
#   query=CHEMBL1835542 num hits=2 minimum score=0.90 
#  Using CHEMBL1835542 CHEMBL1627573
124 . 1 22 25 0.72 N(-O)(-c1:c:c2-C3-C-C-C4(-C)-C-C-C-C-4-C-3-C-C-c:2:c:c:1-O)=O
#   query=CHEMBL1346488 num hits=2 minimum score=0.95 
#  Using CHEMBL1346488 CHEMBL1507603
125 . 1 27 29 0.36 N1(-C-C-C-C-C-1-C-O-C)-C(-c1:c:c:c(-O-C2-C-C-N(-C(-C)=O)-C-C-2):c:c:1)=O
## Total: 125/234.6s (0.5/s) Complete: 120/84.6s (1.4/s) Incomplete: 0/0.0s Fail: 5 Kill: 0
#   query=CHEMBL497810 num hits=2 minimum score=0.99 
#  Using CHEMBL497810 CHEMBL410462
126 . 1 31 34 1.18 N(-O)-C(-C1-C-C-1(-C-c1:c:c:c(-O-C-c2:c:c(-C):n:c3:c:c:c:c:c:3:2):c:c:1)-C(-O-C)=O)=O
#   query=CHEMBL240571 num hits=2 minimum score=0.97 
#  Using CHEMBL240571 CHEMBL240568
127 . 1 35 37 0.46 F-c1:c:c(-Cl):c:c:c:1-C-C(-C)-C(-N1-C-C-N(-c2:c:c:c(-C):c:c:2-C(-N-C-C-N-C)-C(-C)-C)-C-C-1)=O
#   query=CHEMBL1493110 num hits=2 minimum score=0.94 
#  Using CHEMBL1493110 CHEMBL1307679
128 . 1 17 18 0.11 O=C(-N-C-C-C)-C-n1:n:c2-C-C-C(-C)-C-c:2:c:1
#   query=CHEMBL1396278 num hits=2 minimum score=0.98 
#  Using CHEMBL1396278 CHEMBL1513574
129 . 1 34 36 1.26 N1(-C-C(-N-C(-C#N)(-C-C)-C-C)=O)-C(-C(-N-C-1=O)(-c1:c:c:c(-O-C):c:c:1)-c1:c:c:c(-O-C):c:c:1)=O
#   query=CHEMBL1323993 num hits=2 minimum score=0.96 
#  Using CHEMBL1323993 CHEMBL1893615
130 . 1 29 31 0.49 S(-N1-C-C-C-C(-C(-N-C-C-N(-C-C)-C-C-C)=O)-C-1)(-c1:c:c:c:c2:n:s:n:c:2:1)(=O)=O
#   query=CHEMBL463629 num hits=2 minimum score=1.00 
#  Using CHEMBL463629 CHEMBL459694
131 F -1 -1 -1 30.00 -
#   query=CHEMBL592286 num hits=2 minimum score=0.98 
#  Using CHEMBL592286 CHEMBL602948
132 . 1 28 31 1.12 F-c1:c:c:c:c2:c(:c(-C(-O)=O):c:n(-C-c3:n:c:c(-c4:c:c:c:n:c:4):c:c:3):c:2:1)=O
#   query=CHEMBL1502981 num hits=2 minimum score=0.87 
#  Using CHEMBL1502981 CHEMBL1326579
133 . 1 23 25 0.23 S(-N1-C-C-N(-c2:n:c:c:c:c:2)-C-C-1)(-c1:c:c:c:c(-O-C):c:1)(=O)=O
#   query=CHEMBL1513849 num hits=2 minimum score=0.78 
#  Using CHEMBL1513849 CHEMBL1309105
134 . 1 17 18 0.04 s1:c(-C-C):c(-C):c:c:1-C(-N-c1:c:c:c:c:c:1)=O
#   query=CHEMBL314644 num hits=2 minimum score=0.98 
#  Using CHEMBL314644 CHEMBL309322
135 . 1 24 26 0.38 N1(-C-C-C2-N(-C-C)-C(-C(-C-C=C)-C-1-2)=O)-C(-O-C-c1:c:c:c:c:c:1)=O
#   query=CHEMBL1258809 num hits=2 minimum score=0.83 
#  Using CHEMBL1258809 CHEMBL483847
136 . 1 24 26 0.22 O(-c1:c:c:c(-N-c2:n:c:n:c(-c3:c:c:c:c:c:3):c:2):c:c:1)-C(-F)(-F)-F
#   query=CHEMBL1317644 num hits=2 minimum score=0.92 
#  Using CHEMBL1317644 CHEMBL1545148
137 . 1 24 27 0.49 O=C1-N(-c2:c:c:c(-C):c:c:2)-C-C(-c2:n:c3:c:c:c:c:c:3:n:2-C-C)-C-1
#   query=CHEMBL1878427 num hits=2 minimum score=0.87 
#  Using CHEMBL1878427 CHEMBL1902202
138 . 1 23 26 0.66 N1(-C)-C-C-C2-c3:c:c:c:c(-c4:c:c:c(-C(-F)(-F)-F):c:c:4):c:3-C-1-C-2
#   query=CHEMBL1420530 num hits=2 minimum score=0.92 
#  Using CHEMBL1420530 CHEMBL1491268
139 . 1 18 19 0.03 N(-C#N)(-c1:n:c(-C):c:c(-C):n:1)-C-c1:c:c:c:c:c:1
#   query=CHEMBL314618 num hits=2 minimum score=1.00 
#  Using CHEMBL314618 CHEMBL286759
140 . 1 20 22 0.21 S(-c1:c:c:c:c:c:1)-c1:c2:c:c(-Cl):c:c:c:2:n:c:1-C(-N)=O
#   query=CHEMBL452117 num hits=2 minimum score=0.96 
#  Using CHEMBL452117 CHEMBL500857
141 . 1 13 14 0.05 O=C(-N)-c1:n:c2:c:c:c:c:c:2:n:1-C
#   query=CHEMBL537001 num hits=2 minimum score=0.98 
#  Using CHEMBL537001 CHEMBL540890
142 . 1 18 20 0.23 O=C1-c2:c:c:c:c:c:2-C-C-C-1-N1-C-C-N(-C)-C-C-1
#   query=CHEMBL1490377 num hits=2 minimum score=0.98 
#  Using CHEMBL1490377 CHEMBL1607984
143 . 1 20 21 0.14 n1:c2-C-C-C-C(-c:2:c(-C):c:1-C(-O-C(-C-C)-C-C-C)=O)=O
#   query=CHEMBL447883 num hits=2 minimum score=0.82 
#  Using CHEMBL447883 CHEMBL486244
144 . 1 14 15 0.02 n1:c:c(-C#C-c2:c:c:c:c:c:2):c:n:c:1
#   query=CHEMBL1278036 num hits=2 minimum score=0.94 
#  Using CHEMBL1278036 CHEMBL1278035
145 . 1 23 26 0.68 F-C(-F)(-F)-c1:n:c2:c:c:c:c:c:2:n2:c(-c3:c:c:c:c:c:3):n:n:c:2:1
#   query=CHEMBL552501 num hits=2 minimum score=0.92 
#  Using CHEMBL552501 CHEMBL561836
146 . 1 27 29 0.27 S(-N-C-C)(-c1:c:c:c(-N-C(-C-c2:n:n:c(:c3:c:c:c:c:c:3:2)=O)=O):c:c:1)(=O)=O
#   query=CHEMBL1526716 num hits=2 minimum score=0.95 
#  Using CHEMBL1526716 CHEMBL1441140
147 . 1 24 25 0.29 s1:n:n:c(-C(-N(-C(-C)-C)-C(-c2:c:c:n:c:c:2)-C(-N-C(-C)-C)=O)=O):c:1
#   query=CHEMBL1474153 num hits=2 minimum score=0.99 
#  Using CHEMBL1474153 CHEMBL1311442
148 . 1 26 28 0.32 S(-N1-C-C-C-C-1)(-c1:c:c:c2:n(-C-C(-N(-C-C)-C-C)=O):c(:o:c:2:c:1)=O)(=O)=O
#   query=CHEMBL306291 num hits=2 minimum score=1.00 
#  Using CHEMBL73627 CHEMBL73634
149 . 1 12 11 0.01 N(-C-C-C-C-C-C-C-C)-C(-N)=N
#   query=CHEMBL1505672 num hits=2 minimum score=0.83 
#  Using CHEMBL1505672 CHEMBL1324788
150 . 1 20 21 0.21 o1:c:c:c:c:1-c1:n:c(-n(:n):c:c:c):n:c(-C(-F)(-F)-F):c:1
## Total: 150/273.7s (0.5/s) Complete: 144/93.7s (1.5/s) Incomplete: 0/0.0s Fail: 6 Kill: 0
#   query=CHEMBL1766875 num hits=2 minimum score=0.68 
#  Using CHEMBL1766875 CHEMBL1766876
151 . 1 24 26 0.17 n1(-C-C-c2:c:c:c:c:c:2):c(:c:c:n(-C-C-c2:c:c:c:c:c:2):c:1=O)=O
#   query=CHEMBL1432592 num hits=2 minimum score=0.82 
#  Using CHEMBL1432592 CHEMBL1715548
152 . 1 22 23 0.04 s1:c:c:c:c:1-C(-O-N-C(-C-C(-N-c1:c:c:c(-F):c:c:1)=O)=N)=O
#   query=CHEMBL1458595 num hits=2 minimum score=0.92 
#  Using CHEMBL1458595 CHEMBL1725756
153 . 1 23 26 0.29 S(-c1:n:n:n:n:1-C1-C-C2-C=C-C-1-C-2)-C-C(-N-c1:c:c:c:c:c:1)=O
#   query=CHEMBL1720832 num hits=2 minimum score=0.95 
#  Using CHEMBL1720832 CHEMBL1903758
154 . 1 19 20 0.05 S1(-C-C-C(-N(-C)-C(-C=C-c2:c:c:c:c:c:2)=O)-C-1)(=O)=O
#   query=CHEMBL99251 num hits=2 minimum score=0.96 
#  Using CHEMBL99251 CHEMBL316507
155 . 1 34 35 0.27 N1(-C-C-C-C-1-C(-O)=O)-C(-C(-C)-C(-N-C(-C)=O)-C=C-C(-C)=C-C(-C)-C(-O-C)-C-c1:c:c:c:c:c:1)=O
#   query=CHEMBL1561780 num hits=2 minimum score=0.90 
#  Using CHEMBL1561780 CHEMBL1710839
156 . 1 27 30 0.42 s1:c2:c:c:c:c:c:2:n:c:1-N-C(-C1-C-C-N(-C(-c2:c:c:c(-F):c:c:2)=O)-C-C-1)=O
#   query=CHEMBL54177 num hits=2 minimum score=0.99 
#  Using CHEMBL54177 CHEMBL368137
157 . 1 24 27 0.77 Cl-c1:c:c(-C2-c3:c:c:c:c:c:3-C(-N3-C-C-N(-C)-C-C-3)-C-2):c:c:c:1-Cl
#   query=CHEMBL323384 num hits=2 minimum score=0.91 
#  Using CHEMBL323384 CHEMBL107659
158 . 1 23 27 1.74 O-c1:n:c2:c:c:c(-N3-C-C4-N(-C)-C-C-3-C-4):n:c:2:c2:c:c:c:c:c:2:1
#   query=CHEMBL445410 num hits=2 minimum score=0.97 
#  Using CHEMBL445410 CHEMBL234871
159 . 1 30 34 2.78 O(-C)-c1:c:c2-c3:n:n:c(-c4:c:c:c(-C):c:c:4):c:3-C-c:2:c:c:1-C-N-C1-C-C-C(-O)-C-C-1
#   query=CHEMBL260402 num hits=2 minimum score=0.97 
#  Using CHEMBL260402 CHEMBL261039
160 . 1 18 19 0.05 I-c1:c:c:c(-C(-n2:c:n:c:c:2-C(-O-C)=O)-C):c:c:1
#   query=CHEMBL476205 num hits=2 minimum score=0.82 
#  Using CHEMBL476205 CHEMBL67493
161 . 1 15 14 0.01 N(-C)(-C)(-C)-C-C-C-C-C-C-C-C-C-C-C
#   query=CHEMBL1094532 num hits=2 minimum score=0.92 
#  Using CHEMBL1094532 CHEMBL1094225
162 . 1 30 31 0.39 N(-C)-C-C-O-c1:c:c2-C=C-C-C(-O)-C(-O)-C(-C=C-C(-C)-C(-O-C(-c:2:c(-O):c:1)=O)-C)=O
#   query=CHEMBL1529929 num hits=2 minimum score=1.00 
#  Using CHEMBL1532295 CHEMBL1529929
163 . 1 31 34 0.56 s1:c:c:c(-C):c:1-C-C-N1-C(-C-C(-N-c2:c:c:c:c:c:2)=O)-C(-N(-c2:c:c:c:c:c:2)-C-1=O)=O
#   query=CHEMBL515866 num hits=2 minimum score=0.97 
#  Using CHEMBL515866 CHEMBL470231
164 . 1 25 27 0.25 S(-N1-C-C-O-C-C-1)(-c1:c:c(-N-C(-C2-C-C-C-C-C-2)=O):c:c:c:1-C)(=O)=O
#   query=CHEMBL1241066 num hits=2 minimum score=0.77 
#  Using CHEMBL1241066 CHEMBL112687
165 . 1 13 13 0.01 N(-c1:c:c:c(-C(-O)=O):c:c:1)-C(-C)=O
#   query=CHEMBL99773 num hits=2 minimum score=0.99 
#  Using CHEMBL99773 CHEMBL316911
166 F -1 -1 -1 30.00 -
#   query=CHEMBL341071 num hits=2 minimum score=0.94 
#  Using CHEMBL341071 CHEMBL338035
167 . 1 15 17 0.20 O=C1-c2:c:c:c:c:c:2-c2:n:n:c(-C):c:c-1:2
#   query=CHEMBL1418043 num hits=2 minimum score=0.97 
#  Using CHEMBL1418043 CHEMBL1710850
168 . 1 21 23 0.14 n1:n:c(-c2:c:c:c:c:c:2):o:c:1-C-O-C(-c1:c:c:c:c:c:1)=O
#   query=CHEMBL1607821 num hits=2 minimum score=0.92 
#  Using CHEMBL1607821 CHEMBL1742047
169 . 1 21 22 0.06 O-N(-c1:c(-C):n:n(-C-C(-N-C-c2:c:c:c:c:c:2)=O):c:1-C)=O
#   query=CHEMBL165777 num hits=2 minimum score=0.84 
#  Using CHEMBL165777 CHEMBL353572
170 . 1 18 18 0.04 P(-O)(-O)(-c1:c:c:c(-C(-N)(-C)-C(-O)=O):c:c:1-O-C)=O
#   query=CHEMBL477844 num hits=2 minimum score=0.90 
#  Using CHEMBL477844 CHEMBL509997
171 . 1 18 18 0.04 Cl-C-C(-O)-C-n1:c:n:c(-N(-C-C)-C-C):c:1-N(-O)=O
#   query=CHEMBL322946 num hits=2 minimum score=0.84 
#  Using CHEMBL322946 CHEMBL109052
172 . 1 21 23 0.15 O(-c1:c:c:c2-N=C3-N-C(-C-N-3-C-c:2:c:1)=O)-C-C-C-C(-N)=O
#   query=CHEMBL1416467 num hits=2 minimum score=0.98 
#  Using CHEMBL1416467 CHEMBL1466499
173 . 1 16 17 0.05 o1:c:c:c:c:1-C-N=C(-S)-N1-C-C-C-C-C-1-C
#   query=CHEMBL534552 num hits=2 minimum score=0.97 
#  Using CHEMBL534552 CHEMBL528240
174 . 1 30 33 0.67 O(-C)-c1:c:c:c:c(-N-C(-N-C2-C-C-N(-c3:n:c(-N-c4:c:c:c:c:c:4):n:c:c:3)-C-2)=O):c:1
#   query=CHEMBL1602901 num hits=2 minimum score=0.70 
#  Using CHEMBL1602901 CHEMBL1341362
175 . 1 18 20 0.19 S(-C)-c1:n:c(-c2:c:c:c:n:c:2):n:c2:c:c:c:c:c:2:1
## Total: 175/313.0s (0.6/s) Complete: 168/103.0s (1.6/s) Incomplete: 0/0.0s Fail: 7 Kill: 0
#   query=CHEMBL100058 num hits=2 minimum score=0.83 
#  Using CHEMBL100058 CHEMBL103509
176 . 1 30 30 0.04 S(-C-C-C-C(-N-O)=O)-C-C(-N-C(-C-C-c:c:c:c:c)=O)-C(-N-C-c1:c:c:c:c:c:1)=O
#   query=CHEMBL112773 num hits=2 minimum score=0.97 
#  Using CHEMBL112773 CHEMBL110074
177 . 1 24 27 0.59 Br-c1:o:c(-c2:n:c3:n(:n:2):c(-N):c:c(-C(-N2-C-C-C-C-2-C)=O):c:3):c:c:1
#   query=CHEMBL1585139 num hits=2 minimum score=0.82 
#  Using CHEMBL1585139 CHEMBL1515303
178 . 1 21 22 0.08 N(-C-c1:o:c:c:c:1)-C(-C-O-C(-c1:c:c:c:c(-O-C):c:1)=O)=O
#   query=CHEMBL1582693 num hits=2 minimum score=0.90 
#  Using CHEMBL1582693 CHEMBL1444163
179 . 1 16 18 0.17 O=C(-N)-N-C(-C)-C12-C-C3-C-C(-C-C(-C-3)-C-2)-C-1
#   query=CHEMBL361265 num hits=2 minimum score=0.99 
#  Using CHEMBL361265 CHEMBL370950
180 . 1 27 30 0.39 S1-c2:c:c:c:c:c:2-N-C-1=C(-C#N)-c1:n:c(-N-C-C-c2:c:c:c:c:c:2):n:c:c:1
#   query=CHEMBL1320955 num hits=2 minimum score=0.75 
#  Using CHEMBL1320955 CHEMBL1456519
181 . 1 23 23 0.04 N(-C-C(-C)-C-C-C-C)-C(-C-O-C(-C-C-S-c1:c:c:c:c:c:1)=O)=O
#   query=CHEMBL1890282 num hits=2 minimum score=0.95 
#  Using CHEMBL1890282 CHEMBL1343013
182 . 1 30 31 0.16 F-c1:c:c:c(-S(-N-C-C(-N(-C-c2:o:c:c:c:2)-C-C(-N-C-c:c:c:c)=O)=O)(=O)=O):c:c:1
#   query=CHEMBL571367 num hits=2 minimum score=0.99 
#  Using CHEMBL571367 CHEMBL571366
183 . 1 25 29 3.69 O=C1-c2:c:c:c:c:c:2-C(-C2-c3:n:c4:c:c:c:c:c:4:c:3-C-C-N(-C)-C-1=2)=O
#   query=CHEMBL279268 num hits=2 minimum score=0.95 
#  Using CHEMBL279268 CHEMBL18251
184 . 1 25 27 0.31 S(-C)(-c1:c:c:c(-C2-C(-O)(-O-C(-C=2-c2:c:c:c:c(-Cl):c:2)=O)-C):c:c:1)(=O)=O
#   query=CHEMBL1585715 num hits=2 minimum score=0.96 
#  Using CHEMBL1585715 CHEMBL1585411
185 . 1 19 20 0.07 S(-C-C=O)-C1-N-C(-C-C(-c2:s:c(-C):c:c:2)-C=1-C#N)=O
#   query=CHEMBL1554251 num hits=2 minimum score=0.99 
#  Using CHEMBL1554251 CHEMBL1354889
186 . 1 33 37 3.47 Cl-c1:c:c:c:c(-N-C(-C-S-C2-N3-C(-c4:c:c:c:c:c:4-N=2)=N-C(-C-c2:c:c:c:c:c:2)-C-3=O)=O):c:1
#   query=CHEMBL7120 num hits=2 minimum score=0.96 
#  Using CHEMBL7120 CHEMBL414184
187 . 1 34 37 0.73 n1(-C-C=C-c2:c:c:c:c(-O-C-c3:n:c(-c4:c:c:c(-C(-F)(-F)-F):c:c:4):o:c:3-C):c:2):o:c(:n:c:1=O)=O
#   query=CHEMBL1550007 num hits=2 minimum score=0.99 
#  Using CHEMBL1550007 CHEMBL1505633
188 . 1 28 31 0.71 O1-C-C-C-C-1-C-N-C(-c1:n:n2-C(-C-C(-N-c:2:c:1)-c1:c:c:c:c:c:1)-C(-F)(-F)-F)=O
#   query=CHEMBL250547 num hits=2 minimum score=1.00 
#  Using CHEMBL250547 CHEMBL249689
189 . 1 29 32 0.84 O1-C(-C-N-C(-C)=O)-C-N(-c2:c:c:c3-c4:n:n:c(-N-C-C-C):c:4-C-C-C-c:3:c:2)-C-1=O
#   query=CHEMBL1479679 num hits=2 minimum score=0.94 
#  Using CHEMBL1479679 CHEMBL1333382
190 . 1 29 32 0.59 Cl-c1:c:c:c(-S-C-C(-N-c2:c:c:c:c(-c3:n:c4:c:c(-O-C):c:c:c:4:o:3):c:2)=O):c:c:1
#   query=CHEMBL1531250 num hits=2 minimum score=0.98 
#  Using CHEMBL1531250 CHEMBL186873
191 . 1 32 36 21.99 N12-C-C-c3:c:c(-O):c(-O-C):c:c:3-C-2-C-c2:c:c:c(-O-C):c(-O-C):c:2-C-1-C-c1:c:c:c:c:c:1
#   query=CHEMBL83218 num hits=2 minimum score=0.96 
#  Using CHEMBL83218 CHEMBL83958
192 . 1 24 26 0.16 N1(-C-C-C#C-c2:c:c:c(-N):c:c:2)-C-C-C(-C-c2:c:c:c:c:c:2)-C-C-1
#   query=CHEMBL1387840 num hits=2 minimum score=1.00 
#  Using CHEMBL1387840 CHEMBL1721611
193 . 1 33 35 0.58 S(-N1-C-C-N(-c2:c:c:c(-C(-C)=O):c:c:2)-C-C-1)(-c1:c(-C(-N(-C-C)-C-C)=O):c(-C):n(-C):c:1-C)(=O)=O
#   query=CHEMBL1205265 num hits=2 minimum score=1.00 
#  Using CHEMBL72021 CHEMBL1205265
194 . 1 31 32 0.15 Cl-c1:c:c(-C(-N-C(-C-c2:c:c:c:c:c:2)-C(-O)=O)=O):c:c:c:1-N-C(-C(-O)(-C)-C(-F)(-F)-F)=O
#   query=CHEMBL1401542 num hits=2 minimum score=0.83 
#  Using CHEMBL1401542 CHEMBL1406948
195 . 1 21 23 0.21 O(-C)-c1:c:c:c(-N-c2:n:c:c:c(-c3:c:c:c:c:c:3):n:2):c:c:1
#   query=CHEMBL469873 num hits=2 minimum score=0.96 
#  Using CHEMBL469873 CHEMBL470694
196 . 1 23 25 0.42 N1-C-C-c2:c:c(-O):c(-O):c:c:2-C-1-C-c1:c:c:c:c(:c:c:c:c):c:1
#   query=CHEMBL1683389 num hits=2 minimum score=0.95 
#  Using CHEMBL1683389 CHEMBL1683380
197 . 1 25 28 0.69 N1(-C-c2:c:c(-C(-O)=O):c(:n3:c:c:c:c:c:3:2)=O)-C-c2:c:c:c:c:c:2-C-C-1
#   query=CHEMBL287438 num hits=2 minimum score=0.97 
#  Using CHEMBL287438 CHEMBL26308
198 . 1 29 28 0.03 N(-C(-C(-N)-C-N-C(-C=C-C(-O-C)=O)=O)=O)-C(-C-C-C)-C(-N-C(-C-C-C)-C(-O)=O)=O
#   query=CHEMBL1548042 num hits=2 minimum score=0.78 
#  Using CHEMBL1548042 CHEMBL418770
199 . 1 23 24 0.05 N(-C-c1:c:c:c(-C(-O-C)=O):c:c:1)-C-C(-O)-C-O-c1:c:c:c:c:c:1
#   query=CHEMBL102702 num hits=2 minimum score=0.89 
#  Using CHEMBL102702 CHEMBL191747
200 . 1 23 24 0.13 O(-C)-c1:c(-O-C):c:c(-C(-C)=C-c2:c:c:c(-O-C):c:c:2):c:c:1-O-C
## Total: 200/349.3s (0.6/s) Complete: 193/139.3s (1.4/s) Incomplete: 0/0.0s Fail: 7 Kill: 0
#   query=CHEMBL1862983 num hits=2 minimum score=0.92 
#  Using CHEMBL1862983 CHEMBL1863284
201 . 1 20 22 0.23 n1:c:c:c:c(-C(-O)(-c2:c:c:c(-Cl):c:c:2)-c2:s:c:c:c:2):c:1
#   query=CHEMBL1589902 num hits=2 minimum score=0.96 
#  Using CHEMBL1589902 CHEMBL1553591
202 . 1 35 39 11.35 S1(-O)-c2:c:c:c:c:c:2-C(-N(-C-c2:c:c:c:c(-Cl):c:2)-c2:c:c(-C(-N-c3:c:c:c:c(-Cl):c:3)=O):c:c:c-1:2)=O
#   query=CHEMBL131286 num hits=2 minimum score=0.98 
#  Using CHEMBL131286 CHEMBL130831
203 . 1 32 36 4.32 O=C(-n1:c:c(-C=C2-C(-C-C-N(-C-c3:c:c:c:c:c:3)-C-2)=O):c2:c:c:c:c:c:1:2)-c1:c:c:c:c:c:1
#   query=CHEMBL117020 num hits=2 minimum score=0.99 
#  Using CHEMBL117020 CHEMBL117890
204 F -1 -1 -1 30.00 -
#   query=CHEMBL48083 num hits=2 minimum score=0.82 
#  Using CHEMBL48083 CHEMBL45780
205 . 1 8 8 0.05 O(-C)-c1:c:c:c:c:c:1
#   query=CHEMBL1383719 num hits=2 minimum score=0.98 
#  Using CHEMBL1383719 CHEMBL1503468
206 . 1 25 26 0.14 N(-c1:c:c:c(-O):c(-O-C):c:1)-C(-c1:c(-C):c(-C(-O-C-C)=O):n(-C):c:1-C)=O
#   query=CHEMBL30415 num hits=2 minimum score=0.85 
#  Using CHEMBL30415 CHEMBL73653
207 . 1 25 25 0.02 N(-C(-C-C(-O)=O)-C(-C-O-C(-C-C-c1:c:c:c:c:c:1)=O)=O)-C(-O-C-C)=O
#   query=CHEMBL1317948 num hits=2 minimum score=0.96 
#  Using CHEMBL1317948 CHEMBL1315586
208 . 1 30 32 0.41 Cl-c1:c:n:c(-S-C-c2:c:c:c:c:c:2):n:c:1-C(-N-C-C-c1:c:c:c(-O-C):c(-O-C):c:1)=O
#   query=CHEMBL388030 num hits=2 minimum score=0.95 
#  Using CHEMBL388030 CHEMBL234297
209 . 1 30 32 0.47 O=C(-N-c1:c:c:c:n:c:1-N-C-C1-C-C-C(-C#N)(-c2:c:c:c:c:c:2)-C-C-1)-C-C(-F)(-F)-F
#   query=CHEMBL1709869 num hits=2 minimum score=0.77 
#  Using CHEMBL1709869 CHEMBL1456727
210 . 1 16 16 0.06 O=C(-N-c1:c:c:c:c:c:1-F)-C-N(-C-C)-C-C
#   query=CHEMBL1224219 num hits=2 minimum score=0.95 
#  Using CHEMBL1224219 CHEMBL1224220
211 . 1 21 23 0.16 O(-C-c1:n:c(:c2:c:c:c:n:c:2:n:1)=O)-C-C-c1:c:c:c:c:c:1
#   query=CHEMBL1382003 num hits=2 minimum score=0.98 
#  Using CHEMBL1382003 CHEMBL361399
212 . 1 26 29 0.53 O=c1:n(-c2:c:c:c:c:c:2):c(-S-C-C):n:c2:s:c(-C):c(-c3:c:c:c:c:c:3):c:2:1
#   query=CHEMBL181548 num hits=2 minimum score=0.98 
#  Using CHEMBL181548 CHEMBL362437
213 . 1 25 27 0.23 N(-c1:n2:n:c(-C):c(-c3:n:c:c:c:c:3-C):c:2:n:c(-C):c:1)(-C-C-C)-C-C-C
#   query=CHEMBL285948 num hits=2 minimum score=0.98 
#  Using CHEMBL285948 CHEMBL407310
214 F -1 -1 -1 30.00 -
#   query=CHEMBL601651 num hits=2 minimum score=0.97 
#  Using CHEMBL601651 CHEMBL598070
215 . 1 20 22 0.26 N1(-c2:c(:o:c3:c:c:c:c(-O):c:3:c:2-C)=O)-C-C-N(-C)-C-C-1
#   query=CHEMBL547978 num hits=2 minimum score=0.93 
#  Using CHEMBL547978 CHEMBL528237
216 . 1 28 30 0.55 Cl-c1:c:c:c:c(-C(-N-c2:c:c:c:c(-c3:c:c:c(-C-N(-C-C)-C-C):c:c:3):c:2)=O):c:1
#   query=CHEMBL364519 num hits=2 minimum score=0.96 
#  Using CHEMBL364519 CHEMBL371366
217 . 1 40 43 1.58 O=C(-N1-C-C(-C-c2:c:c:c:c:c:2)-C-C-1-C(-N-C-C)=O)-C(-N-C(-C-c1:c2:c:c:c:c:c:2:n:c:1)=O)-C-C-C-N-C(-N)=N
#   query=CHEMBL523963 num hits=2 minimum score=0.94 
#  Using CHEMBL523963 CHEMBL522957
218 . 1 37 40 1.47 N1(-C-C-c2:c:c(-O-C):c(-O-C):c:c:2-C-1-C-c1:c:c:c(-O-C):c(-O-C):c:1)-C-C(-N-C-C-c1:c:c:c:c:c:1)=O
#   query=CHEMBL407779 num hits=2 minimum score=1.00 
#  Using CHEMBL407779 CHEMBL263358
219 F -1 -1 -1 30.00 -
#   query=CHEMBL371930 num hits=2 minimum score=0.76 
#  Using CHEMBL371930 CHEMBL1644316
220 . 1 36 35 0.07 P(-O)(-O-C-C)(-O-C-C(-O-C-C-C-C-C-C)-C-O-C-C-C-C-C-C-C-C-C-C-C-C-C-C-C-C-C-C)=O
#   query=CHEMBL260907 num hits=2 minimum score=0.99 
#  Using CHEMBL260907 CHEMBL259776
221 . 1 39 43 9.36 F-c1:c:c:c2:n:c(-C-N-C(-C-C-C-N3-C-C-N(-c4:c:c:c:c:c:4-O-C)-C-C-3)=O):n(-c3:c:c:c:c:c:3):c(:c:2:c:1)=O
#   query=CHEMBL1364025 num hits=2 minimum score=0.84 
#  Using CHEMBL1364025 CHEMBL1878461
222 . 1 19 19 0.03 S(-c(:n:c):n:c:c)-C(-C-C)-C(-N-c1:n:o:c(-C):c:1)=O
#   query=CHEMBL1090993 num hits=2 minimum score=1.00 
#  Using CHEMBL1090993 CHEMBL1090991
223 F -1 -1 -1 30.00 -
#   query=CHEMBL14683 num hits=2 minimum score=0.89 
#  Using CHEMBL14683 CHEMBL14801
224 . 1 13 15 0.08 o1:c:c:n:c:1-C1-C2-C-C-N(-C-C-2)-C-1
#   query=CHEMBL340222 num hits=2 minimum score=0.86 
#  Using CHEMBL340222 CHEMBL121751
225 . 1 22 22 0.07 N(-C(-c1:c:c:c(-O-C-C-C-C-C-C):c:c:1)=O)-C(-C-C)-C-C-C
## Total: 225/500.8s (0.4/s) Complete: 214/170.8s (1.3/s) Incomplete: 0/0.0s Fail: 11 Kill: 0
#   query=CHEMBL569319 num hits=2 minimum score=1.00 
#  Using CHEMBL569319 CHEMBL569679
226 . 1 41 43 0.43 N1(-C-C-N(-C(-C(-N-C(-c2:n:c(-c3:c:c:c:c:c:3):n:c(-O-C-C-O-C):c:2)=O)-C-C-C(-O)=O)=O)-C-C-1)-C(-O-C-C-C-C)=O
#   query=CHEMBL33240 num hits=2 minimum score=0.88 
#  Using CHEMBL33240 CHEMBL542633
227 . 1 14 15 0.02 s1:c:c:c:c:1-C(-N-c1:c:c:c:c:c:1)=N
#   query=CHEMBL269660 num hits=2 minimum score=0.94 
#  Using CHEMBL269660 CHEMBL63202
228 . 1 17 19 0.22 O-C1-C(-n2:c3:c:c:n:c(-N):c:3:n:c:2)-C-C-C-1-O
#   query=CHEMBL319090 num hits=2 minimum score=1.00 
#  Using CHEMBL319090 CHEMBL1183812
229 . 1 32 34 0.23 S(-N)(-c1:c:c:c(-N-C(-C-n2:c(-C(-C)-C):c:c(-c3:c:c:c:c:c:3):c:c:2-C(-C)-C)=O):c:c:1)(=O)=O
#   query=CHEMBL1380450 num hits=2 minimum score=0.99 
#  Using CHEMBL1380450 CHEMBL1313908
230 . 1 25 27 0.39 n1:c2-C-C(-c3:c:c:c(-O-C):c(-O-C):c:3)-C-C(-c:2:c(-C):c:1-C(-O-C)=O)=O
#   query=CHEMBL1877581 num hits=2 minimum score=0.98 
#  Using CHEMBL1877581 CHEMBL1382356
231 . 1 22 23 0.10 O-N(-c1:c(-C(-C)(-C)-C):n:n(-C):c:1-C(-N-c1:c:c:c:c:c:1)=O)=O
#   query=CHEMBL1287992 num hits=2 minimum score=0.96 
#  Using CHEMBL1287992 CHEMBL1288625
232 . 1 19 20 0.12 Cl-c1:c:c:c(-C2-C(-O-C-C(-C-O-C(-C)=O)-C=2)=O):c:c:1
#   query=CHEMBL535836 num hits=2 minimum score=0.98 
#  Using CHEMBL535836 CHEMBL536972
233 . 1 41 44 1.16 F-c1:c:c:c:c(-C(-N-C(-C-C-C-C-N)-C(-c2:n:c(-C-c3:c:c:c(-O-C-C-c4:c:c:c(-Cl):c(-Cl):c:4):c:c:3):o:n:2)=O)=O):c:1
#   query=CHEMBL59529 num hits=2 minimum score=0.99 
#  Using CHEMBL59529 CHEMBL53453
234 . 1 23 24 0.21 O=c1:n(-C-C-C):c(:c2:n:c(-N-C(-C-C)-C-C):n:c:2:n:1-C-C-C)=O
#   query=CHEMBL66634 num hits=2 minimum score=0.98 
#  Using CHEMBL66634 CHEMBL68730
235 . 1 34 38 5.29 O=C(-N1-C-C-C2(-c3:c:c:c:c:c:3-C-C-2)-C-C-1)-C(-N-C(-C(-N)(-C)-C)=O)-C-c1:c2:c:c:c:c:c:2:n:c:1
#   query=CHEMBL1376107 num hits=2 minimum score=0.95 
#  Using CHEMBL1376107 CHEMBL1724687
236 . 1 32 33 0.32 N(-c1:c:c:c:c:c:1-O-C)(-C-C(-N-C(-C-C)-C-C)=O)-C(-C-C-C-C(-N-c1:n:c:c:c:c:1)=O)=O
#   query=CHEMBL1708150 num hits=2 minimum score=0.94 
#  Using CHEMBL1708150 CHEMBL1359275
237 . 1 22 23 0.20 F-c1:c:c:c:c2:c(-C):c(-C(-N(-C)-C(-C)-c(:n:c):c:c)=O):o:c:2:1
#   query=CHEMBL1464068 num hits=2 minimum score=0.98 
#  Using CHEMBL1464068 CHEMBL1416943
238 . 1 28 30 0.24 S(-N1-C-C-O-C-C-1)(-c1:c:c(-C=C-C(-N-c2:c:c:c:c:c:2)=O):c:c:c:1-O-C)(=O)=O
#   query=CHEMBL1465573 num hits=2 minimum score=0.85 
#  Using CHEMBL1465573 CHEMBL1324081
239 . 1 16 18 0.18 S1-c2:c:c:c:c:c:2-C-C(-c2:c:c:c:c:c-1:2)=O
#   query=CHEMBL1332450 num hits=2 minimum score=0.95 
#  Using CHEMBL1332450 CHEMBL592596
240 . 1 25 28 0.55 Br-c1:c:c(-C-N2-C-C-N(-c3:c:c:c:c:c:3)-C-C-2):c(-O):c2:n:c:c:c:c:2:1
#   query=CHEMBL1835863 num hits=2 minimum score=0.95 
#  Using CHEMBL1835863 CHEMBL1835864
241 . 1 19 21 0.16 N(-c1:c:c:c:c:c:1)-c1:n:c(-N):n(-c2:n:c:c:c:c:2):n:1
#   query=CHEMBL309720 num hits=2 minimum score=1.00 
#  Using CHEMBL309720 CHEMBL74141
242 F -1 -1 -1 30.00 -
#   query=CHEMBL1210902 num hits=2 minimum score=0.99 
#  Using CHEMBL1210902 CHEMBL1210899
243 F -1 -1 -1 30.00 -
#   query=CHEMBL1087823 num hits=2 minimum score=0.95 
#  Using CHEMBL1087823 CHEMBL1099367
244 . 1 23 25 0.23 O-C1(-N(-N=C(-C)-C-1)-C(-S-C-c1:c:c:c:c:c:1)=S)-c1:c:c:c:c:c:1
#   query=CHEMBL1229251 num hits=2 minimum score=1.00 
#  Using CHEMBL1229251 CHEMBL1214872
245 F -1 -1 -1 30.00 -
#   query=CHEMBL1438657 num hits=2 minimum score=0.96 
#  Using CHEMBL1438657 CHEMBL1325938
246 . 1 31 34 1.07 N1(-C-C-C-c2:c3:c:c(-O-C-C):c:c:c:3:n:c:2-C(-O-C-C)=O)-C(-c2:c:c:c:c:c:2-C-1=O)=O
#   query=CHEMBL203870 num hits=2 minimum score=0.99 
#  Using CHEMBL203870 CHEMBL38999
247 . 1 23 25 0.38 N(-c1:n:c:n:c2:n(-C=C-c3:c:c:c:c:c:3):n:c:c:2:1)(-C-C)-C-C-C
#   query=CHEMBL157994 num hits=2 minimum score=0.93 
#  Using CHEMBL157994 CHEMBL170854
248 . 1 16 18 0.20 n12-C-C-C-c3:c:c:c:c(:c(-C-C-N):c:2-C):c:1:3
#   query=CHEMBL1773765 num hits=2 minimum score=0.96 
#  Using CHEMBL1773765 CHEMBL1773764
249 F -1 -1 -1 30.00 -
#   query=CHEMBL1890200 num hits=2 minimum score=0.97 
#  Using CHEMBL1890200 CHEMBL1868471
250 . 1 22 24 0.16 N(-C(-c1:o:c(-C-O-c2:c:c:c:c:c:2):c:c:1)=O)-C1-C-C-C-C-C-1
## Total: 250/632.6s (0.4/s) Complete: 235/182.6s (1.3/s) Incomplete: 0/0.0s Fail: 15 Kill: 0
#   query=CHEMBL261563 num hits=2 minimum score=0.92 
#  Using CHEMBL261563 CHEMBL438909
251 . 1 15 16 0.05 n1(-c2:c:c:c(-C(-O)=O):c(-O):c:2):c:c:c:c:1
#   query=CHEMBL443922 num hits=2 minimum score=0.96 
#  Using CHEMBL443922 CHEMBL488912
252 . 1 18 19 0.09 O(-c1:c:c:c(-Cl):c(-Cl):c:1)-c1:c:c:c:c:c:1-C-N-C
#   query=CHEMBL326614 num hits=2 minimum score=0.97 
#  Using CHEMBL326614 CHEMBL345010
253 . 1 36 40 5.99 N(-C(-c1:c:c:c:c(-O-C):c:1)=O)-C1-C(-O)-C(-O-C-1-n1:c:n:c2:c(-N-C-c3:c:c:c:c:c:3):n:c:n:c:1:2)-C-O
#   query=CHEMBL1388546 num hits=2 minimum score=0.81 
#  Using CHEMBL1388546 CHEMBL1404348
254 . 1 21 23 0.14 S(-c1:n:n:c(-C):n:1-C)-C-C(-c1:c:c:c2-O-C-C-O-c:2:c:1)=O
#   query=CHEMBL1447049 num hits=2 minimum score=0.99 
#  Using CHEMBL1447049 CHEMBL1436558
255 . 1 30 32 0.49 N1(-C(-C)=C-c2:c:c:c:c:c:2-C-1-C(-c1:c:c:c(-O-C):c(-O-C):c:1)-C(-O-C)=O)-C(-O-C)=O
#   query=CHEMBL1516307 num hits=2 minimum score=0.94 
#  Using CHEMBL1516307 CHEMBL1371147
256 . 1 22 25 0.45 S(-c1:n:c:n:c2:s:c:c(-c3:c:c:c:c:c:3):c:2:1)-c1:n:n:n:n:1-C
#   query=CHEMBL601398 num hits=2 minimum score=0.81 
#  Using CHEMBL601398 CHEMBL529569
257 . 1 31 34 1.60 P(-c1:c:c:c:c:c:1)(-c1:c:c:c:c:c:1)(-c1:c:c:c:c:c:1)-c1:n:c(-c:c:c:c):o:c:1-S-C-C
#   query=CHEMBL160400 num hits=2 minimum score=0.99 
#  Using CHEMBL160400 CHEMBL156748
258 . 1 28 29 0.41 N1(-C=C-C(-C2-C(-C(-C)=N-C(-C)=C-2-C(-O-C-C)=O)=C(-O)-O-C-C)=C-C-1)-C(-O-C)=O
#   query=CHEMBL566138 num hits=2 minimum score=0.91 
#  Using CHEMBL566138 CHEMBL566137
259 . 1 21 23 0.26 F-c1:c:c:c(-C-n2:c:c:c3:c:c(-C(-N-O)=O):n:c:c:2:3):c:c:1
#   query=CHEMBL1596238 num hits=2 minimum score=0.78 
#  Using CHEMBL1596238 CHEMBL1548909
260 . 1 32 33 0.30 S(-N-C-C-N(-C)-C-C)(-c1:c:c:c(-c2:c:c:c(-S(-N-C-C-N(-C)-C-C)(=O)=O):c:c:2):c:c:1)(=O)=O
#   query=CHEMBL1431076 num hits=2 minimum score=1.00 
#  Using CHEMBL1431076 CHEMBL1332051
261 . 1 34 36 0.52 s1:n:c(-C(-N)=O):c(-N):c:1-C(-N(-c1:c:c:c:c:c:1-O-C-C)-C(-c1:o:c:c:c:1)-C(-N-C-C-C-C)=O)=O
#   query=CHEMBL1641782 num hits=2 minimum score=0.95 
#  Using CHEMBL1641782 CHEMBL1683654
262 . 1 17 18 0.08 O(-C)-c1:c:c2:n:c:n:c(-N-C-C):c:2:c:c:1-O-C
#   query=CHEMBL1075990 num hits=2 minimum score=0.88 
#  Using CHEMBL1075990 CHEMBL1080842
263 . 1 36 37 0.20 N(-N)-C(-C(-N-C(-C(-N-C(-C(-N-C(-c1:c:c:c(-c2:c:c:c:c:c:2):c:c:1)=O)-C(-O)-C)=O)-C)=O)-C-C-C=O)=O
#   query=CHEMBL75345 num hits=2 minimum score=1.00 
#  Using CHEMBL75345 CHEMBL176445
264 . 1 27 30 0.70 N12-C-C3-N-C-3-C-2(-O-C)-C(-C-O-C(-N)=O)-C2-C(-C(-N-C-C#C)=C(-C)-C(-C-1=2)=O)=O
#   query=CHEMBL132810 num hits=2 minimum score=0.87 
#  Using CHEMBL132810 CHEMBL341202
265 . 1 30 33 0.43 O(-C-C-C1-C-C-N(-C-c2:c:c:c(-F):c:c:2)-C-C-1)-C(-c1:c:c:c:c:c:1)-c1:c:c:c:c:c:1
#   query=CHEMBL1379378 num hits=2 minimum score=1.00 
#  Using CHEMBL1379378 CHEMBL547656
266 . 1 24 27 0.54 O=c1:n(-c2:c:c:c:c:c:2):c(-S-C-C):n:c2:s:c3-C-N(-C)-C-C-c:3:c:2:1
#   query=CHEMBL346196 num hits=2 minimum score=0.99 
#  Using CHEMBL346196 CHEMBL148452
267 . 1 27 29 0.28 n1(-C-c2:c:c:c:c:c:2):c2:c:c:c:c(-O-C-C(-O)=O):c:2:c(-C(-C(-N)=O)=O):c:1-C
#   query=CHEMBL1083433 num hits=2 minimum score=0.92 
#  Using CHEMBL1083433 CHEMBL1371311
268 . 1 18 20 0.19 N1-C-C-C-C-C-1-C-C-c1:n:c2:c:c:c:c:c:2:c:c:1
#   query=CHEMBL105614 num hits=2 minimum score=0.87 
#  Using CHEMBL105614 CHEMBL324440
269 . 1 19 21 0.22 F-c1:c:c:c2:n:c(-C3-O-C-C(-N=3)-C(-N-O)=O):c:c:2:c:1
#   query=CHEMBL212511 num hits=2 minimum score=0.97 
#  Using CHEMBL212511 CHEMBL210290
270 . 1 24 26 0.22 S(-C)-c1:c:c:c(-C2-N-C(-N-C(-C)=C-2-C(-O-C2-C-C-C-C-2)=O)=O):c:c:1
#   query=CHEMBL409274 num hits=2 minimum score=0.98 
#  Using CHEMBL409274 CHEMBL439413
271 . 1 27 30 0.75 s1:c2:n:c:c(-C#N):c(-N-c3:c:c:c:c(:n:c:c):c:3):c:2:c:c:1-c1:c:c:c:c:c:1
#   query=CHEMBL1520247 num hits=2 minimum score=0.99 
#  Using CHEMBL1520247 CHEMBL1365425
272 . 1 18 20 0.25 S(-c1:c:c:c:c:c:1-Cl)-c1:n:c:n:c2:o:n:c(-C):c:2:1
#   query=CHEMBL237105 num hits=2 minimum score=0.93 
#  Using CHEMBL237105 CHEMBL395903
273 . 1 19 20 0.09 N(-C(-C)-c1:c:c:c:c:c:1)-C1-O-C(-C-C)(-C-C)-C(-N=1)=O
#   query=CHEMBL175713 num hits=2 minimum score=0.98 
#  Using CHEMBL175713 CHEMBL177654
274 . 1 26 29 0.45 o1:n:c(-C-N-C-C-N-c2:n:c3:n:c(-c4:o:c:c:c:4):n:n:3:c(-N):n:2):c:c:1-C
#   query=CHEMBL1632572 num hits=2 minimum score=0.97 
#  Using CHEMBL1632572 CHEMBL1632571
275 . 1 24 26 0.15 n1(-C-C(-O)-c2:c:c:c(-O-C):c:c:2):n:c(-c2:c:c:c:c:c:2):c:c:1-C-O
## Total: 275/647.5s (0.4/s) Complete: 260/197.5s (1.3/s) Incomplete: 0/0.0s Fail: 15 Kill: 0
#   query=CHEMBL1716572 num hits=2 minimum score=1.00 
#  Using CHEMBL1716572 CHEMBL1482051
276 . 1 31 33 0.40 S(-c1:c:c:c:c:c:1)(-C-C1-N-C(-N-C(-c2:c:c:c(-O):c(-O-C):c:2)-C=1-C(-O-C-C)=O)=O)(=O)=O
#   query=CHEMBL49144 num hits=2 minimum score=0.99 
#  Using CHEMBL49144 CHEMBL49463
277 . 1 29 31 0.31 O=C(-N(-C-C)-C-C)-c1:c:c:c(-C(-N2-C-C-N(-C-C)-C-C-2)=N-c2:c:c:c:c:c:2):c:c:1
#   query=CHEMBL1830988 num hits=2 minimum score=0.98 
#  Using CHEMBL1830988 CHEMBL1830985
278 . 1 29 32 0.92 Cl-c1:c:c:c2:c(-N-C-c3:c:c:c:c:c:3-C-N(-C)-C-c3:c:c:c:c:c:3):c:c:n:c:2:c:1
#   query=CHEMBL346260 num hits=2 minimum score=0.92 
#  Using CHEMBL346260 CHEMBL158244
279 . 1 28 31 0.68 O=C(-N-C)-C=C(-c1:c:c:c:c:c:1)-c1:c:c:c2:n:c(-N):c(-c3:c:c:c:c:c:3):n:2:c:1
#   query=CHEMBL1532319 num hits=2 minimum score=0.82 
#  Using CHEMBL1532319 CHEMBL1489359
280 . 1 17 18 0.10 Cl-c1:n:c2:n(-C-C):c(-C(-F)(-F)-F):n:c:2:n:c:1-Cl
#   query=CHEMBL1718032 num hits=2 minimum score=0.93 
#  Using CHEMBL1718032 CHEMBL1321928
281 . 1 22 24 0.17 S(-c1:c:c:c:c:c:1)(-C-C-N1-c2:c:c:c:c:c:2-C(-C-1=O)=O)(=O)=O
#   query=CHEMBL1478626 num hits=2 minimum score=1.00 
#  Using CHEMBL1478626 CHEMBL1883628
282 . 1 31 34 1.39 N1(-c2:n:c:c:c:c:2)-C(-C(-O)=C(-C(-c2:c:c:c:c:c:2)=O)-C-1-c1:c:c:c(-O-C):c(-O-C):c:1)=O
#   query=CHEMBL347336 num hits=2 minimum score=0.95 
#  Using CHEMBL347336 CHEMBL154541
283 . 1 18 20 0.13 N(-n1:c:c:c2:c:c:c:c:c:1:2)(-c1:c:c:n:c:c:1)-C-C
#   query=CHEMBL590485 num hits=2 minimum score=0.45 
#  Using CHEMBL590485 CHEMBL1210684
284 . 1 13 14 0.03 F-c1:c:c:c(-O-c2:s:c:c:c:2):c:c:1
#   query=CHEMBL265228 num hits=2 minimum score=0.94 
#  Using CHEMBL265228 CHEMBL293609
285 . 1 21 22 0.12 N1(-C)-C(-c2:c:c:c:c:c:2-C(-C-C(-N-C(-O-C)=O)=O)-C-1=O)=O
#   query=CHEMBL1873437 num hits=2 minimum score=0.92 
#  Using CHEMBL1873437 CHEMBL1900799
286 . 1 16 17 0.04 Cl-c1:n(-C-C(-c2:c:c:c:c:c:2)=O):c:c:c:c:1
#   query=CHEMBL398219 num hits=2 minimum score=0.99 
#  Using CHEMBL398219 CHEMBL243126
287 . 1 41 44 3.73 S(-N-c1:c:c(-C(-C)(-C)-C):c:c(-N-C(-c2:s:c3:c(-N-C(-c4:c:c:c(-N-C-C):n:c:4)=O):c:c:c:c:3:c:2)=O):c:1-O-C)(-C)(=O)=O
#   query=CHEMBL1334554 num hits=2 minimum score=0.97 
#  Using CHEMBL1334554 CHEMBL1583940
288 . 1 27 29 0.44 O=C(-N)-C1-C-C-N(-c2:n:c3:n(-C):c(:n:c(:c:3:n:2-C-C-C-C-C-C)=O)=O)-C-C-1
#   query=CHEMBL131112 num hits=2 minimum score=0.97 
#  Using CHEMBL131112 CHEMBL130736
289 . 1 23 26 0.55 n12-c3:c:c:c:c:c:3-C(-c3:c:c:c:c:c:3)=N-C-c:2:n:n:c:1-C-C-N
#   query=CHEMBL416310 num hits=2 minimum score=0.99 
#  Using CHEMBL416310 CHEMBL55037
290 . 1 24 26 0.73 O=C(-N-C(-C-C)-C-C-C)-c1:c:c:c:c2:c(-N):c3:c:c:c:c:c:3:n:c:2:1
#   query=CHEMBL136482 num hits=2 minimum score=0.94 
#  Using CHEMBL136482 CHEMBL342671
291 . 1 28 31 0.72 O(-C)-c1:c:c2:n:c(-N3-C-C-N(-C-c4:c:c:c:c:c:4)-C-C-3):n:c(-N):c:2:c:c:1-O-C
#   query=CHEMBL1819461 num hits=2 minimum score=0.99 
#  Using CHEMBL1819461 CHEMBL1819457
292 . 1 32 36 3.23 Cl-c1:c:c:c:c:c:1-N1-C-C-N(-C-C-n2:c(:c3:n:c:c(-c4:c:c:c:c:c:4):c:3:n:c:2=O)=O)-C-C-1
#   query=CHEMBL141652 num hits=2 minimum score=1.00 
#  Using CHEMBL141652 CHEMBL123493
293 . 1 29 32 1.35 N1(-c2:c(-C(-F)(-F)-F):c3:n(-C4-C-C-4):c:c(-C(-O)=O):c(:c:3:c:c:2-F)=O)-C-C-N-C(-C)-C-1
#   query=CHEMBL193034 num hits=2 minimum score=0.99 
#  Using CHEMBL193034 CHEMBL234130
294 . 1 32 35 0.84 S(-N(-C-C(-Br)=C)-C1-C-c2:c:c(-C#N):c:c:c:2-N(-C-c2:n:c:n:c:2)-C-1)(-c1:n:c:n(-C):c:1)(=O)=O
#   query=CHEMBL517866 num hits=2 minimum score=0.98 
#  Using CHEMBL517866 CHEMBL1808302
295 . 1 18 21 0.46 N1(-C)-C-C-C23-c4:c:c(-O):c:c:c:4-O-C-3-C-C-C-1-C-2
#   query=CHEMBL171762 num hits=2 minimum score=0.94 
#  Using CHEMBL171762 CHEMBL354590
296 . 1 20 21 0.17 n1(-C2-O-C(-C-O)-C(-n(:c):c:c)-C-2):c:c(-C):c(:n:c:1=O)=O
#   query=CHEMBL1333301 num hits=2 minimum score=0.86 
#  Using CHEMBL1333301 CHEMBL1459340
297 . 1 26 28 0.18 S(-N-C-C-C(-N-C-C1-O-c2:c:c:c:c:c:2-O-C-1)=O)(-c1:c:c:c:c:c:1)(=O)=O
#   query=CHEMBL1729198 num hits=2 minimum score=0.97 
#  Using CHEMBL1729198 CHEMBL1549596
298 . 1 31 33 0.41 O(-c1:c:c:c:c:c:1)-C-C(-N(-c1:c(:n:c(:n(-C-C-C-C):c:1-N)=O)=O)-C-c1:c:c:c:c:c:1)=O
#   query=CHEMBL556306 num hits=2 minimum score=0.94 
#  Using CHEMBL556306 CHEMBL563171
299 . 1 30 32 0.62 Cl-c1:c:c:c2:c(-N-C-C-C-N(-C-C(-C(-C)-C)=O)-C(-c3:c:c:n:c:c:3)=O):c:c:n:c:2:c:1
#   query=CHEMBL76030 num hits=2 minimum score=0.94 
#  Using CHEMBL76030 CHEMBL78382
300 . 1 27 30 5.61 N(-C(-C1-C-C-C2-C3-C-N=C4-C=C(-O)-C=C-C-4(-C)-C-3-C-C-C-2-1-C)=O)-C(-C)(-C)-C
## Total: 300/670.8s (0.4/s) Complete: 285/220.8s (1.3/s) Incomplete: 0/0.0s Fail: 15 Kill: 0
#   query=CHEMBL159564 num hits=2 minimum score=1.00 
#  Using CHEMBL159564 CHEMBL161247
301 . 1 26 28 0.42 O1-c2:c:c(-C-C#C-C-C-C-C-C):c:c(-O):c:2-C2-C-C(-C)=C-C-C-2-C-1(-C)-C
#   query=CHEMBL417543 num hits=2 minimum score=0.95 
#  Using CHEMBL417543 CHEMBL133592
302 . 1 38 39 0.14 N(-C(-C(-N-C(-C-N-C(-C-N-C(-C(-N)-C-c1:c:c:c:c:c:1)=O)=O)=O)-C-c1:c:c:c:c:c:1)=O)-C(-C(-O)-C)-C(-N)=O
#   query=CHEMBL1669577 num hits=2 minimum score=1.00 
#  Using CHEMBL1669577 CHEMBL1669575
303 . 1 18 19 0.05 O1-c2:c:c(-C=C-C-C-C-C-C-C-C):c:c:c:2-O-C-1
#   query=CHEMBL1546363 num hits=2 minimum score=0.95 
#  Using CHEMBL1546363 CHEMBL1608916
304 . 1 19 20 0.12 N(-C)-C1-C-C(-c2:c:c:c:c:c:2)-C-C(-C=1-C(-C-C)=O)=O
#   query=CHEMBL1080250 num hits=2 minimum score=0.96 
#  Using CHEMBL1080250 CHEMBL1080248
305 . 1 19 21 0.23 N(-C-C)-C(-c1:c:c2:c:c:c3:o:c:c:c:3:c:2:o:c:1=O)=O
#   query=CHEMBL1608662 num hits=2 minimum score=0.99 
#  Using CHEMBL1608662 CHEMBL1399410
306 . 1 30 33 1.05 s1:c2-C-C-C-C-c:2:c(-C(-N-C-c2:o:c:c:c:2)=O):c:1-N-C(-c1:c:c:c(-O):c(-O-C):c:1)=O
#   query=CHEMBL297212 num hits=2 minimum score=0.86 
#  Using CHEMBL297212 CHEMBL47596
307 . 1 34 37 0.98 O=C(-N(-C-C-c1:c2:c:c:c:c:c:2:n:c:1)-C-C(-N-C=C-c1:c2:c:c:c:c:c:2:n:c:1)=O)-C-N-C(-C)=O
#   query=CHEMBL1532167 num hits=2 minimum score=0.87 
#  Using CHEMBL1532167 CHEMBL1536816
308 . 1 19 20 0.03 O(-c1:c:c:c:c:c:1)-C-C(-N-N=C-c1:c:c:n:c:c:1)=O
#   query=CHEMBL1720632 num hits=2 minimum score=0.99 
#  Using CHEMBL1720632 CHEMBL1378779
309 . 1 28 31 0.53 s1:c:c:c2-C3(-N-C(-N(-C-C(-N-C-c4:c:c:c(-O-C):c:c:4)=O)-C-3=O)=O)-C-C-C-c:1:2
#   query=CHEMBL390344 num hits=2 minimum score=0.88 
#  Using CHEMBL390344 CHEMBL222822
310 . 1 34 35 0.31 F-C(-F)-C-C(-N-C(-C(-N-C(-C1(-N-c2:c:c:c:c:c:2-C-1)-C-c:c:c)=O)-C-C(-C)-C)=O)-C(-C(-O)=O)=O
#   query=CHEMBL77666 num hits=2 minimum score=0.96 
#  Using CHEMBL77666 CHEMBL78031
311 . 1 40 42 0.30 P(-O)(-C-c1:c:c:c(-C-c2:c:c:c:c:c:2-C):c:c:1)(-C-C(-C-C-c1:c:c:c:c:c:1)-C(-N-C(-C(-C)(-C)-C)-C(-N-C)=O)=O)=O
#   query=CHEMBL56806 num hits=2 minimum score=0.91 
#  Using CHEMBL56806 CHEMBL56817
312 . 1 13 15 0.09 N1-C2-C-C-C-1-C(-c1:c:c:c:n:c:1)-C-2
#   query=CHEMBL598424 num hits=2 minimum score=0.66 
#  Using CHEMBL598424 CHEMBL598423
313 . 1 20 23 0.54 o1:c:c(-C):c2:c:o:c3:c4:c:c:c:c(-C-C):c:4:c:c:c:3:c:1:2
#   query=CHEMBL547326 num hits=2 minimum score=0.84 
#  Using CHEMBL547326 CHEMBL526053
314 . 1 24 25 0.14 O=C(-N-C-c1:c:c:c:c(-F):c:1)-C-C-N-c1:n:c(-N-C-C):n:c(-C):c:1
#   query=CHEMBL592290 num hits=2 minimum score=0.82 
#  Using CHEMBL592290 CHEMBL604457
315 . 1 22 24 0.21 N1(-S(-C-C(-C-1)=O)(=O)=O)-c1:c:c:c(-C-C2-C-C-C-C-C-2):c:c:1-O
#   query=CHEMBL186725 num hits=2 minimum score=0.94 
#  Using CHEMBL186725 CHEMBL188305
316 . 1 24 27 0.55 o1:c:c:c:c:1-c1:n:c2:n:c(-N3-C-C-N(-C-C-C)-C-C-3):n:c(-N):n:2:n:1
#   query=CHEMBL1469913 num hits=2 minimum score=0.97 
#  Using CHEMBL1469913 CHEMBL1454602
317 . 1 21 23 0.21 S-c1:n:n:c(-C-O-c2:c:c:c(-C):c:c:2):n:1-c1:c:c:c:c:c:1
#   query=CHEMBL1448063 num hits=2 minimum score=0.94 
#  Using CHEMBL1448063 CHEMBL1613432
318 . 1 13 14 0.05 S-c1:n:c(-c2:c:c:c:c:c:2-Cl):n:n:1
#   query=CHEMBL1597593 num hits=2 minimum score=0.86 
#  Using CHEMBL1597593 CHEMBL45221
319 . 1 21 22 0.11 s1:n(-C-C-C-C-N-C-C-C-C-C-C):c(:c2:c:c:c:c:c:1:2)=O
#   query=CHEMBL604039 num hits=2 minimum score=0.99 
#  Using CHEMBL604039 CHEMBL602947
320 . 1 22 24 0.36 Cl-c1:n:c2:n(-C3-O-C(-C-O)-C(-N=N=N)-C-3):c:n:c:2:c(-N-C):n:1
#   query=CHEMBL15721 num hits=2 minimum score=0.86 
#  Using CHEMBL15721 CHEMBL1302283
321 . 1 11 11 0.01 N(-O)(-c1:o:c(-C=N-O):c:c:1)=O
#   query=CHEMBL355780 num hits=2 minimum score=0.98 
#  Using CHEMBL355780 CHEMBL276556
322 . 1 26 28 0.40 N(-C)(-C)-C1-C(-c2:c(-C-O-C(-N)=O):c3-C(-O-C(-C)=O)-C-C-n:3:c:2-C(-C=1)=O)=O
#   query=CHEMBL1410896 num hits=2 minimum score=0.88 
#  Using CHEMBL1410896 CHEMBL1518201
323 . 1 21 23 0.27 N(-c1:c:c:c:c:c:1-O-C)-C(-C1-C2-C=C-C(-C-2)-C-1-C(-O)=O)=O
#   query=CHEMBL520615 num hits=2 minimum score=0.95 
#  Using CHEMBL520615 CHEMBL236150
324 . 1 22 23 0.08 N(-c1:c:c:c(-Cl):c:c:1)-C(-c1:c:c(-I):c:c(-I):c:1-O-C(-C)=O)=O
#   query=CHEMBL347685 num hits=2 minimum score=0.96 
#  Using CHEMBL347685 CHEMBL129
325 . 1 19 20 0.10 O1-C(-C-O)-C(-N=N=N)-C-C-1-n1:c:c(-C):c(:n:c:1=O)=O
## Total: 325/678.1s (0.5/s) Complete: 310/228.1s (1.4/s) Incomplete: 0/0.0s Fail: 15 Kill: 0
#   query=CHEMBL1465966 num hits=2 minimum score=0.60 
#  Using CHEMBL1465966 CHEMBL1332820
326 . 1 15 15 0.03 s1:c:c:n:c:1-N-C(-C(-O-C)=O)-C(-F)(-F)-F
#   query=CHEMBL248058 num hits=2 minimum score=0.98 
#  Using CHEMBL248058 CHEMBL397774
327 . 1 33 36 1.62 N(-c1:c2:c:c:c:c:c:2:n:c(-c2:c:c:c(-c3:c:c:c:c:c:3-O-C-C):c:c:2):c:1-C#N)-C(-C)-C(-O)=O
#   query=CHEMBL1460837 num hits=2 minimum score=0.98 
#  Using CHEMBL1460837 CHEMBL1541193
328 . 1 26 29 0.77 S(-N(-C-C)-C-C)(-c1:c:c:c:c(-c2:n:c3-c4:c:c:c:c:c:4-C-n:3:n:2):c:1)(=O)=O
#   query=CHEMBL57225 num hits=2 minimum score=0.94 
#  Using CHEMBL57225 CHEMBL56514
329 . 1 24 26 0.26 N1(-C-c2:c:c(-C-C-C(-O)=O):c:c(-C-N3-C-C-C-C-3):c:2-O)-C-C-C-C-1
#   query=CHEMBL1240738 num hits=2 minimum score=1.00 
#  Using CHEMBL1240742 CHEMBL1240736
330 . 1 97 98 11.30 N(-C(-C(-N-C(-C(-N-C(-C(-N-C(-C(-N-C(-C(-N-C(-C(-N-C(-C(-N-C(-C(-N-C(-C(-N-C(-C(-N-C(-C-N)=O)-C-C)=O)-C-C)=O)-C-C(-O)=O)=O)-C(-C)-C-C)=O)-C(-C)-C-C)=O)-C-C-C)=O)-C-C-C-C-N)=O)-C(-C)-C-C)=O)-C)=O)-C-C-C)=O)-C(-C-O)-C(-N-C(-C-c1:c2:c:c:c:c:c:2:n:c:1)-C(-O)=O)=O
#   query=CHEMBL18378 num hits=2 minimum score=0.99 
#  Using CHEMBL18378 CHEMBL18472
331 . 1 29 34 10.70 O1-C-C23-C4-C-O-C(-c5:c:c(-O-C):c(-O-C):c:c:5-C-1-3-c1:c:c:c(-O-C):c(-O-C):c:1)-C-4-2
#   query=CHEMBL1888159 num hits=2 minimum score=0.97 
#  Using CHEMBL1888159 CHEMBL1361723
332 . 1 29 32 0.56 N1(-C-C-N(-C(-c2:c:c:c:c:c:2-O-C-c2:c:c:c:c:c:2)=O)-C-C-1)-C(-c1:o:c:c:c:1)=O
#   query=CHEMBL1080788 num hits=2 minimum score=0.92 
#  Using CHEMBL1080788 CHEMBL1078312
333 . 1 18 19 0.13 O=C(-N(-C-C)-C1-C-C-N-C-1)-c1:c:c:c:c(-Cl):c:1-Cl
#   query=CHEMBL269631 num hits=2 minimum score=0.97 
#  Using CHEMBL269631 CHEMBL280022
334 . 1 19 21 0.29 N1-C-C-N=C-1-c1:c:c(:c:c:c:c):c:c2:c:c:c:c:c:2:1
#   query=CHEMBL428240 num hits=2 minimum score=0.93 
#  Using CHEMBL428240 CHEMBL439679
335 . 1 26 28 0.66 Br-c1:c:c(-C2-c3:c:c:c(-N):c(-C):c:3-O-C(-N)=C-2-C#N):c:c(-O-C):c:1-O-C
#   query=CHEMBL1645351 num hits=2 minimum score=1.00 
#  Using CHEMBL1645351 CHEMBL1771388
336 . 1 29 32 0.61 s1:c2:n:c3:c:c:c(-C-N(-C)-C-C-O-C):c:c:3:n:2:c:c:1-C(-N(-C)-C1-C-C-C-C-C-1)=O
#   query=CHEMBL1420825 num hits=2 minimum score=0.99 
#  Using CHEMBL1420825 CHEMBL1460431
337 . 1 22 22 0.04 N(-O)(-c1:c:c:c(-O):c(-N-C(-C-C-C(-C-C-C)-C(-O)=O)=O):c:1)=O
#   query=CHEMBL56708 num hits=2 minimum score=1.00 
#  Using CHEMBL55367 CHEMBL56708
338 . 1 26 27 0.07 N1-C(-C=C-C-C-C=C-C=C(-C)-C-C-C(-O-C)-C-C=C)-C-S-C=1-C1-C-C-1-C
#   query=CHEMBL1082588 num hits=2 minimum score=1.00 
#  Using CHEMBL1082588 CHEMBL1083241
339 . 1 59 59 0.17 N(-C(-C(-N-C(-C=C-C(-N-C-C(-N-C-C(-N-C(-C-c1:c:c:c:c:c:1)-C(-O)=O)=O)=O)=O)=O)-C-C-C(-N)=O)=O)-C(-C(-C)-C-C)-C(-N-C(-C-C(-C)-C)-C(-N-C(-C(-C)-C)-C(-N)=O)=O)=O
#   query=CHEMBL1418786 num hits=2 minimum score=0.83 
#  Using CHEMBL1418786 CHEMBL1322220
340 . 1 15 16 0.04 S(-c1:n:c2-C-C-C-c:2:c:c:1-C#N)-C-C-C
#   query=CHEMBL597415 num hits=2 minimum score=0.98 
#  Using CHEMBL597415 CHEMBL598439
341 . 1 24 27 0.45 Cl-c1:c:c:c:c:c:1-C-C1(-N)-C-C-N(-c2:n:c:n:c3:n:c:c:c:3:2)-C-C-1
#   query=CHEMBL75167 num hits=2 minimum score=0.95 
#  Using CHEMBL75167 CHEMBL73912
342 . 1 24 26 0.28 Cl-c1:c:c:c(-O-C-C):c(-c2:n:c(-N):n:c(-N-c3:c:c:c:c:c:3):c:2):c:1
#   query=CHEMBL241750 num hits=2 minimum score=1.00 
#  Using CHEMBL241750 CHEMBL475740
343 . 1 29 32 0.65 Cl-C(-c1:c:c:c(-F):c:c:1)-C-n1:n:c:c2:c(-N-C-c3:c:c:c:c:c:3):n:c(-S-C):n:c:1:2
#   query=CHEMBL404603 num hits=2 minimum score=1.00 
#  Using CHEMBL404603 CHEMBL407578
344 . 1 24 26 0.24 O1-c2:c:c(-C=C-C(-c3:c(-O):c:c(-O-C):c:c:3-O-C)=O):c:c:c:2-O-C-1
#   query=CHEMBL1702554 num hits=2 minimum score=0.95 
#  Using CHEMBL1702554 CHEMBL1887969
345 . 1 20 23 0.38 N1(-C-c2:c:c:c:c:c:2)-C-C-C2-c3:c:c:c(-Cl):c:c:3-C-1-C-2
#   query=CHEMBL118153 num hits=2 minimum score=0.91 
#  Using CHEMBL118153 CHEMBL409261
346 . 1 23 26 0.36 s1:c2:c:c:c:c:c:2:c2-C-C(-N-C-c:1:2)-C(-N-C-c1:c:c:c:c:c:1)=O
#   query=CHEMBL1822660 num hits=2 minimum score=1.00 
#  Using CHEMBL1822660 CHEMBL1822657
347 . 1 41 46 24.37 S(-c1:c:c:c(-N-C(-C-N2-C-C(-O)-C(-O-c3:c:c:c:c(-F):c:3)-C-2)=O):c:c:1)-c1:n:c(-N-c2:n:n:c(-C):c:2):c2:n(:n:1):c:c:c:2
#   query=CHEMBL300544 num hits=2 minimum score=0.99 
#  Using CHEMBL300544 CHEMBL58440
348 . 1 34 37 3.64 S(-C)-c1:c:c:c2-c3:c(-C-C-C(-N-C(-c4:c:c:c:c(-N(-O)=O):c:4)=O)-c:2:c:c:1=O):c:c(-O):c(-O):c:3-O
#   query=CHEMBL1651417 num hits=2 minimum score=1.00 
#  Using CHEMBL1651417 CHEMBL1651416
349 . 1 35 39 24.16 Br-c1:c:c:c(-C23-O-c4:c:c(-O-C):c:c(-O-C):c:4-C-3(-O)-C(-O)-C(-C(-N-C)=O)-C-2-c2:c:c:c:c:c:2):c:c:1
#   query=CHEMBL1098592 num hits=2 minimum score=0.88 
#  Using CHEMBL1098592 CHEMBL1094574
350 . 1 17 19 0.21 O1-c2:c:c:c:c:c:2-C-N(-c2:c:c:c:c:c:2-Cl)-C-1
## Total: 350/760.1s (0.5/s) Complete: 335/310.1s (1.1/s) Incomplete: 0/0.0s Fail: 15 Kill: 0
#   query=CHEMBL546070 num hits=2 minimum score=0.97 
#  Using CHEMBL546070 CHEMBL534645
351 . 1 34 35 0.49 S(-N-C(-C-C)-C-N(-C)-C-C-C-C-C)(-c1:c:c:c(-C(-N-c2:c:c:c(-C(-F)(-F)-F):c:c:2)=O):c:c:1)(=O)=O
#   query=CHEMBL1790844 num hits=2 minimum score=0.97 
#  Using CHEMBL1790844 CHEMBL326539
352 . 1 41 43 0.95 S1-S-C-C(-N-C(-C2-N(-C-C-C-2)-C(-C(-N-C(-C(-N-C(-C(-N-C(-C)=O)-C-c2:c:c:c(-O):c:c:2)=O)-C-1)=O)-C-O)=O)=O)-C(-O)=O
#   query=CHEMBL1437642 num hits=2 minimum score=0.97 
#  Using CHEMBL1437642 CHEMBL1590846
353 . 1 30 34 2.48 o1:c(:c2:c:n:n(-C-C(-N3-C-C-N(-c4:c:c:c:c:c:4)-C-C-3)=O):c:2:c2:c:c(-C):c:c:c:1:2)=O
#   query=CHEMBL539785 num hits=2 minimum score=0.94 
#  Using CHEMBL539785 CHEMBL555068
354 . 1 19 22 0.40 O=C1-N(-C-C-c2:c:c:c:c:c-1:2)-C1-C2-C-C-N(-C-C-2)-C-1
#   query=CHEMBL561595 num hits=2 minimum score=1.00 
#  Using CHEMBL561595 CHEMBL564632
355 . 1 31 34 0.61 O(-N=C1-c2:c:c:c:c:c:2-N(-C-c2:n:c3:c:c:c:c:c:3:n:2-C-C-C-O-C)-C-1=O)-C-C-C-C
#   query=CHEMBL1346239 num hits=2 minimum score=0.88 
#  Using CHEMBL1346239 CHEMBL1566675
356 . 1 32 36 1.95 O=C(-N-c1:c:c:c(-c2:n:c3:c:c:c(-C(-c4:c:c:c:c:c:4)=O):c:c:3:n:2):c:c:1)-c1:c:c:c:c:c:1
#   query=CHEMBL1863018 num hits=2 minimum score=0.97 
#  Using CHEMBL1863018 CHEMBL1863280
357 . 1 34 37 2.54 O=C(-N1-C-C-C(-N-C(-c2:c:c:c(-C(-F)(-F)-F):c:c:2)-c2:c:c:c:n:c:2)-C-C-1)-c1:n(-C-C):n:c(-C):c:1
#   query=CHEMBL16419 num hits=2 minimum score=0.77 
#  Using CHEMBL16419 CHEMBL1210771
358 . 1 11 12 0.03 N1-C-c2:c:c:c:c:c:2-C-C-1=O
#   query=CHEMBL1092461 num hits=2 minimum score=0.98 
#  Using CHEMBL1092461 CHEMBL271519
359 . 1 24 26 0.32 O=C(-N-c1:c:c:c(-N2-C-C-N(-C-C)-C-C-2):c(-Cl):c:1)-c1:c:c:c:c:c:1
#   query=CHEMBL369112 num hits=2 minimum score=0.90 
#  Using CHEMBL369112 CHEMBL359631
360 . 1 31 34 2.18 O1-C-C-N(-c2:n:c:c(-c3:n:c4:n:c:n:c(-N-C-C-c(:c):c:c:c:c):c:4:n:c:3):c:c:2)-C-C-1
#   query=CHEMBL409689 num hits=2 minimum score=0.94 
#  Using CHEMBL409689 CHEMBL432591
361 . 1 35 39 4.28 B1(-O-C2-C-C3-C-C(-C-3(-C)-C)-C-2(-O-1)-C)-C(-N-C(-C1-N(-C(-c2:c:c:c:c:c:2)=O)-C-C-C-1)=O)-C-C-C-C-N
#   query=CHEMBL1434076 num hits=2 minimum score=0.92 
#  Using CHEMBL1434076 CHEMBL1593705
362 . 1 22 22 0.07 O=C(-N-C(-C-C)-C-C)-C(-S-c1:n:c(-C):c(-C):c(-C):c:1-C#N)-C
#   query=CHEMBL396113 num hits=2 minimum score=0.98 
#  Using CHEMBL396113 CHEMBL239793
363 F -1 -1 -1 30.00 -
#   query=CHEMBL1553880 num hits=2 minimum score=0.99 
#  Using CHEMBL1553880 CHEMBL1434210
364 . 1 29 32 3.49 s1:c2:n(-C-c3:c:c(-C):c:c:c:3-C):c(:n(-c3:c:c:c:c:c:3):c(:c:2:c(-C):c:1-C-C)=O)=O
#   query=CHEMBL1450688 num hits=2 minimum score=0.93 
#  Using CHEMBL1450688 CHEMBL1344495
365 . 1 24 25 0.11 O-c1:c(-C=N-N-C(-C(-N-c2:c:c:c:c:c:2)-C)=O):c:c:c:c:1-C-C=C
#   query=CHEMBL1484719 num hits=2 minimum score=0.95 
#  Using CHEMBL1484719 CHEMBL1575432
366 . 1 22 24 0.28 O=C(-N-c1:c:c:c:c:c:1)-c1:c(-c2:c:c:c:c:c:2):n:n(-C):c:1-Cl
#   query=CHEMBL188233 num hits=2 minimum score=0.85 
#  Using CHEMBL188233 CHEMBL187442
367 . 1 24 26 0.20 N(-c1:n:c(-C):c:c:c:1)-C(-c1:n:c(-C-O-c2:c:c:c:c:c:2):c:c:c:1)=O
#   query=CHEMBL1669371 num hits=2 minimum score=1.00 
#  Using CHEMBL1669371 CHEMBL1669372
368 . 1 32 35 1.89 F-C(-F)-O-c1:c2:n(-C3-C-C-3):c:c(-C(-O)=O):c(:c:2:c:c(-F):c:1-N1-C-C(-C-C(-N)-C-1)=N-O-C)=O
#   query=CHEMBL1783735 num hits=2 minimum score=0.96 
#  Using CHEMBL1783735 CHEMBL608393
369 . 1 23 25 0.35 F-c1:c:c(-N):c(-C(-N-c2:s:c:c:n:2)=O):c:c:1-S-c1:n:c:c:n:1-C
#   query=CHEMBL567177 num hits=2 minimum score=0.81 
#  Using CHEMBL567177 CHEMBL583708
370 . 1 22 25 0.46 N(-C)(-C1-c2:c:c:c:c:c:2-C-C-C-1)-C1-c2:c:c:c:c:c:2-C-C-C-1
#   query=CHEMBL1760050 num hits=2 minimum score=0.97 
#  Using CHEMBL1760050 CHEMBL1760052
371 . 1 26 29 0.57 O(-C)-c1:c:c:c:c(-N-c2:n:c:c:c(-N-c3:c:c4:c:c:c:c:c:4:n:c:3):n:2):c:1
#   query=CHEMBL259100 num hits=2 minimum score=1.00 
#  Using CHEMBL500527 CHEMBL1083581
372 . 1 52 52 0.09 N(-C(-C-C-C-C-C-C-C-C-C-C-C-C-C-C-C-C-C)=O)-C(-C-O-C1-O-C(-C-O)-C(-O)-C(-O)-C-1-O)-C(-O)-C(-O)-C-C-C-C-C-C-C-C-C-C-C-C-C-C
#   query=CHEMBL1473737 num hits=2 minimum score=0.98 
#  Using CHEMBL1473737 CHEMBL1473702
373 . 1 26 28 0.26 F-c1:c:c:c(-C-S(-c2:c3:c:c:c:c:c:3:n(-C-C(-N-C-C)=O):c:2)(=O)=O):c:c:1
#   query=CHEMBL1312531 num hits=2 minimum score=0.93 
#  Using CHEMBL1312531 CHEMBL1414252
374 . 1 28 30 0.16 S(-N-C-c1:o:c:c:c:1)(-c1:c:c:c(-C=C-C(-N-C-c2:c:c:c:c:c:2)=O):c:c:1)(=O)=O
#   query=CHEMBL1338974 num hits=2 minimum score=0.99 
#  Using CHEMBL1338974 CHEMBL1414854
375 . 1 24 25 0.07 S(-c1:n:c(-O):c(-C):n:n:1)-C-C(-N-c1:s:c(-C):c(-C):c:1-C(-O-C)=O)=O
## Total: 375/814.3s (0.5/s) Complete: 359/334.3s (1.1/s) Incomplete: 0/0.0s Fail: 16 Kill: 0
#   query=CHEMBL1523079 num hits=2 minimum score=0.89 
#  Using CHEMBL1523079 CHEMBL1359608
376 . 1 28 30 0.27 S1-C(-C(-N(-C-C-N-C(-c2:c:c:c:c(-N(-O)=O):c:2)=O)-C-1=O)=O)=C-c1:c:c:c:n:c:1
#   query=CHEMBL80020 num hits=2 minimum score=0.98 
#  Using CHEMBL80020 CHEMBL309473
377 . 1 15 15 0.01 N(-C)-C(-C-C-n1:c:c:c(:c(-O):c:1-C)=O)=O
#   query=CHEMBL413277 num hits=2 minimum score=1.00 
#  Using CHEMBL413277 CHEMBL122895
378 . 1 32 36 6.88 n12-C(-O-C-C)-c3:c(-C-C):c4:c(-O):c:c:c:c:4:n:c:3-c:2:c:c2-C(-O)(-C-C)-C(-O-C-c:2:c:1=O)=O
#   query=CHEMBL1582293 num hits=2 minimum score=0.91 
#  Using CHEMBL1582293 CHEMBL1351052
379 . 1 23 24 0.09 N(-C(-c1:c:c:c:c:c:1-N-C(-C=C-c1:c:c:c:c:c:1)=O)=O)-C(-C)-C
#   query=CHEMBL1454694 num hits=2 minimum score=0.82 
#  Using CHEMBL1454694 CHEMBL1701969
380 . 1 20 22 0.28 O-C-C-C-N(-C-C)-C(-N-C12-C-C3-C-C(-C-C(-C-3)-C-2)-C-1)=O
#   query=CHEMBL437574 num hits=2 minimum score=1.00 
#  Using CHEMBL437574 CHEMBL391220
381 . 1 40 44 8.92 N1(-C)-C-C-C-C-1-c1:c:c:c:n(-C-C-C-C#C-c2:c:c:c:c(-C#C-C-C-C-n3:c:c:c:c(-C4-N(-C)-C-C-C-4):c:3):c:2):c:1
#   query=CHEMBL218375 num hits=2 minimum score=0.98 
#  Using CHEMBL218375 CHEMBL218369
382 . 1 35 38 1.62 S(-N-C1-C-C-N(-C(-O-C-C)=O)-C-C-1)(-c1:c:c:c(-N-C(-c2:c:c:c:c:c:2-C)=O):c2:c:c:c:c:c:2:1)(=O)=O
#   query=CHEMBL573767 num hits=2 minimum score=0.94 
#  Using CHEMBL573767 CHEMBL573821
383 . 1 42 47 17.34 N(-c1:c:c:c(-c2:n:c(-N):c(-C#N):c(-c3:c:c:c:c:c:3):c:2):c:c:1)-c1:n:c(-N-c2:c:c:c:c:c:2):n:c(-N-c2:c:c:c:c:c:2):n:1
#   query=CHEMBL1400132 num hits=2 minimum score=0.94 
#  Using CHEMBL1400132 CHEMBL1531258
384 . 1 19 20 0.07 Cl-c1:c:c:c(-C(-C=C-c2:c:c:c:c:c:2-O-C)=O):c:c:1
#   query=CHEMBL220914 num hits=2 minimum score=0.98 
#  Using CHEMBL220914 CHEMBL221910
385 . 1 23 27 1.03 N1(-C-C-C2(-O-C3(-O-O-2)-C2-C-C4-C-C(-C-2)-C-C-3-C-4)-C-C-1)-C(-C-O)=O
#   query=CHEMBL130791 num hits=2 minimum score=1.00 
#  Using CHEMBL42740 CHEMBL130791
386 . 1 36 37 1.09 N(-C(-C(-N-C(-C(-N)-C-c1:c:c:c(-O):c:c:1)=O)-C)=O)-C(-C-c1:c:c:c:c:c:1)-C(-N-C-C(-N-C-C=O)=O)=O
#   query=CHEMBL529457 num hits=2 minimum score=0.96 
#  Using CHEMBL529457 CHEMBL545860
387 . 1 24 27 0.48 s1:c(-c2:c:c:c:c:c:2):c:c:c:1-c1:n:c2:c:c:c(-C(-F)(-F)-F):c:c:2:n:1
#   query=CHEMBL1812692 num hits=2 minimum score=0.92 
#  Using CHEMBL1812692 CHEMBL258476
388 . 1 30 33 0.35 N1(-C-C-N(-c2:c:c:c:c:c:2)-C-C-1)-C-C1-N-C(-O-C-1-C-O-C(-C-c1:c:c:c:c:c:1)=O)=O
#   query=CHEMBL1405811 num hits=2 minimum score=0.87 
#  Using CHEMBL1405811 CHEMBL1413891
389 . 1 22 24 0.17 P(-c1:c:c:c:c:c:1)(-c1:c:c:c:c:c:1)(-C-O-c1:c:c:c:c:c:1)=O
#   query=CHEMBL1350360 num hits=2 minimum score=0.96 
#  Using CHEMBL1350360 CHEMBL1410547
390 . 1 21 22 0.12 N1-C(-C(-O)=C(-C(-O-C-C)=O)-C=1-C)=C-c1:c:c:c:c(-O-C):c:1
#   query=CHEMBL409038 num hits=2 minimum score=0.78 
#  Using CHEMBL409038 CHEMBL561916
391 . 1 20 22 0.30 o1:n:c2:c:c:c(-c(:n):c:c:n):c:c:2:c:1-c1:c:c:c:c:c:1
#   query=CHEMBL250619 num hits=2 minimum score=0.99 
#  Using CHEMBL250619 CHEMBL248622
392 . 1 28 30 1.21 O(-C(-C)=O)-C(-C-C1-C(-C-C-C2-C(-C)(-C-O)-C(-O)-C-C-C-2-1-C)=C)-C1-C(-O-C-C=1)=O
#   query=CHEMBL439227 num hits=2 minimum score=0.93 
#  Using CHEMBL439227 CHEMBL254708
393 . 1 38 41 1.56 N(-C-C-C-C)(-C-C-C-C)-C-C-C-N-c1:n:c(-N-C23-C-C4-C-C(-C-C(-C-4)-C-3)-C-2):n:c(-N(-C-C-C)-C-C-C-C):n:1
#   query=CHEMBL487215 num hits=2 minimum score=1.00 
#  Using CHEMBL487215 CHEMBL519736
394 . 1 32 36 5.26 O1-c2:c:c3:c(-O-C-C):c4-C-O-C(-c:4:c(-c4:c:c(-O-C):c(-O-C):c(-O-C):c:4):c:3:c:c:2-O-C-1)=O
#   query=CHEMBL1490328 num hits=2 minimum score=0.93 
#  Using CHEMBL1490328 CHEMBL1742157
395 . 1 17 18 0.05 N(-c1:n:o:c(-C):c:1)-C(-c1:c:c:c:c:c:1-O-C)=O
#   query=CHEMBL1576880 num hits=2 minimum score=0.85 
#  Using CHEMBL1576880 CHEMBL22005
396 . 1 16 17 0.15 N1(-C)-C-C-c2:c:c:c:c:c:2-C-1-C(-C-C)-C-C
#   query=CHEMBL92392 num hits=2 minimum score=0.91 
#  Using CHEMBL92392 CHEMBL319953
397 . 1 13 14 0.04 O=c1:n(-C):c(-c2:s:c:c:c:2):n:n:1-C
#   query=CHEMBL271948 num hits=2 minimum score=0.91 
#  Using CHEMBL271948 CHEMBL271947
398 . 1 28 30 0.28 S(-N-c1:c:c(-N2-C-C(-N-C(-C)-C-2)-C):c:c:c:1-O-C)(-c1:c:c:c(-O-C):c:c:1)(=O)=O
#   query=CHEMBL341314 num hits=2 minimum score=0.98 
#  Using CHEMBL341314 CHEMBL336978
399 . 1 39 41 0.28 P(-O)(-O)(-O-c1:c:c:c(-C-C(-N-C(-C)=O)-C(-N-C(-c2:n:c(-C-c3:c:c:c(-Cl):c:c:3):n:o:2)-C-C-C(-N)=O)=O):c:c:1)=O
#   query=CHEMBL1669411 num hits=2 minimum score=0.98 
#  Using CHEMBL1669411 CHEMBL1669408
400 . 1 23 25 0.27 N(-C)(-C-C)-C-C-C1-C-c2:c:c:c:c:c:2-C=1-C(-C)-c1:n:c:c:n:c:1
## Total: 400/862.4s (0.5/s) Complete: 384/382.4s (1.0/s) Incomplete: 0/0.0s Fail: 16 Kill: 0
#   query=CHEMBL471039 num hits=2 minimum score=0.95 
#  Using CHEMBL471039 CHEMBL514312
401 . 1 33 36 0.94 Cl-c1:c:c:c(-N-C(-c2:c:c:c:c:c:2-N-C(-c2:c:c:c(-C(-N3-C-C-O-C-C-3)=N):c:c:2)=O)=O):n:c:1
#   query=CHEMBL1184499 num hits=2 minimum score=0.99 
#  Using CHEMBL1184499 CHEMBL352535
402 . 1 21 22 0.05 S(-N)(-c1:c:c:c(-C-C-n2:c(-C):c:c(-C):c:c:2-C):c:c:1)(=O)=O
#   query=CHEMBL488270 num hits=2 minimum score=1.00 
#  Using CHEMBL488270 CHEMBL447317
403 F -1 -1 -1 30.00 -
#   query=CHEMBL1328212 num hits=2 minimum score=0.99 
#  Using CHEMBL1328212 CHEMBL1547357
404 . 1 33 35 0.37 N(-c1:c(:n:c(:n(-C-c2:c:c:c:c:c:2):c:1-N)=O)=O)(-C-C)-C(-C-O-C(-c1:c:c:c(-C=O):c:c:1)=O)=O
#   query=CHEMBL165799 num hits=2 minimum score=0.90 
#  Using CHEMBL165799 CHEMBL165548
405 . 1 15 15 0.02 Br-C(-Br)-c1:n:c(-O-C):n:c(-N):c:1-N(-O)=O
#   query=CHEMBL415027 num hits=2 minimum score=1.00 
#  Using CHEMBL415027 CHEMBL1615568
406 . 1 38 42 3.01 F-C-C-O-N=C(-c1:n:c(-N):s:c:1)-C(-N-C1-C(-N2-C(-C(-O)=O)=C(-S-c3:s:c4:c:c:n(-C):c:c:4:n:3)-C-C-C-2-1)=O)=O
#   query=CHEMBL340548 num hits=2 minimum score=0.93 
#  Using CHEMBL340548 CHEMBL341008
407 . 1 24 27 0.50 F-c1:c:c:c2:n:c:c(-C-C-N3-C-C-C4(-O-C(-N(-C)-C-4)=O)-C-C-3):c:2:c:1
#   query=CHEMBL1410918 num hits=2 minimum score=0.89 
#  Using CHEMBL1410918 CHEMBL1598421
408 . 1 22 24 0.28 N(-c1:c:c:c:c2:c:c:c:c:c:2:1)-C(-C-c1:c:c:c:c(-O-C):c:1)=O
#   query=CHEMBL281826 num hits=2 minimum score=0.96 
#  Using CHEMBL281826 CHEMBL20460
409 . 1 25 27 0.29 s1:c2:c:c:c:c:c:2:n:c:1-N-C(-c1:c:c(-C-C-C-C-C-C):c:c:c:1-O)=O
#   query=CHEMBL1492152 num hits=2 minimum score=0.89 
#  Using CHEMBL1492152 CHEMBL1598117
410 . 1 24 25 0.16 S(-c(:n):n:n)-C-C(-N-c1:s:c:c(-c2:c:c:c(-O-C):c(-O-C):c:2):n:1)=O
#   query=CHEMBL1411084 num hits=2 minimum score=0.96 
#  Using CHEMBL1411084 CHEMBL1487551
411 . 1 18 19 0.04 S(-c1:c:c:c:c:c:1-C(-N-c1:n:o:c(-C):c:1)=O)-C-C
#   query=CHEMBL1554124 num hits=2 minimum score=0.98 
#  Using CHEMBL1554124 CHEMBL1727186
412 . 1 29 31 0.46 N1(-c2:c:c:c:c:c:2-N-C(-C-1(-C)-C)=O)-C(-C-O-C(-C-C-O-c1:c:c:c:c:c:1-C)=O)=O
#   query=CHEMBL11350 num hits=2 minimum score=0.84 
#  Using CHEMBL11350 CHEMBL510429
413 . 1 11 11 0.04 O(-c1:c:c:c(-C=O):c:c:1)-C-C
#   query=CHEMBL1323743 num hits=2 minimum score=0.90 
#  Using CHEMBL1323743 CHEMBL1607197
414 . 1 22 24 0.18 N(-c1:c:c:c:c:c:1-O-C)-C(-C-C1-O-c2:c:c:c:c:c:2-O-C-1)=O
#   query=CHEMBL1080315 num hits=2 minimum score=0.96 
#  Using CHEMBL1080315 CHEMBL1080885
415 . 1 22 24 0.25 N1(-S(-c2:c:c:c(-C(-C)(-C)-C):c:c:2)(=O)=O)-C2-C-C(-O)-C-C-1-C-C-2
#   query=CHEMBL1335935 num hits=2 minimum score=0.98 
#  Using CHEMBL1335935 CHEMBL1511708
416 . 1 33 36 1.05 S(-N-C-C)(-c1:c:c(-O-C):c(-O-C):c:c:1-C-C-N1-C(-c2:c:c:c:c3:c:c:c:c(-C-1=O):c:3:2)=O)(=O)=O
#   query=CHEMBL1712307 num hits=2 minimum score=0.93 
#  Using CHEMBL1712307 CHEMBL1552700
417 . 1 28 29 0.20 N(-O-C(-c1:c:c:c:c:c:1)(-C-C)-C(-N-C-C-C-C)=O)-c1:c:c:c:c:c:1-C(-F)(-F)-F
#   query=CHEMBL1865161 num hits=2 minimum score=0.97 
#  Using CHEMBL1865161 CHEMBL1406902
418 . 1 28 29 0.09 S(-N-c1:n:c(-O-C):n:c(-O-C):c:1)(-c1:c:c:c(-N-C(-C=C-C(-O)=O)=O):c:c:1)(=O)=O
#   query=CHEMBL185430 num hits=2 minimum score=0.96 
#  Using CHEMBL185430 CHEMBL187539
419 . 1 40 44 24.57 Cl-c1:c:c:c:c(-N-C(-N(-c2:c:c:c(-O-C):c:c:2-O-C)-C-c2:n:c3:c:c:c:c:c:3:c(:n:2-N2-C-C-N(-C)-C-C-2)=O)=O):c:1
#   query=CHEMBL1609828 num hits=2 minimum score=0.97 
#  Using CHEMBL1609828 CHEMBL1720307
420 . 1 24 26 0.18 s1:c:c(-c2:c:c:c:c:c:2):c(-C(-O)=O):c:1-N-C(-c1:c:c:c:c(-C):c:1)=O
#   query=CHEMBL552660 num hits=2 minimum score=0.89 
#  Using CHEMBL552660 CHEMBL539775
421 . 1 17 18 0.06 O(-C=C(-c1:c:c:c:c:c:1)-c1:c:c:c:c:c:1)-C-C
#   query=CHEMBL482960 num hits=2 minimum score=0.71 
#  Using CHEMBL482960 CHEMBL483345
422 . 1 21 22 0.18 Cl-c1:c:c(-Cl):c:c:c:1-C(-N-C-C(-C-C)(-C-C)-C-C1-C-C-1)=O
#   query=CHEMBL1601598 num hits=2 minimum score=0.96 
#  Using CHEMBL1601598 CHEMBL1608875
423 . 1 19 20 0.12 Cl-c1:c:c:c:c(-N-C(-c2:n:o:c(-C-C-C):c:2)=O):c:1-C
#   query=CHEMBL1426972 num hits=2 minimum score=0.91 
#  Using CHEMBL1426972 CHEMBL1365834
424 . 1 24 27 0.41 Cl-c1:c2:c:c:c:c:c:2:s:c:1-C(-N1-C-C-N(-c2:n:c:c:c:n:2)-C-C-1)=O
#   query=CHEMBL402652 num hits=2 minimum score=0.99 
#  Using CHEMBL402652 CHEMBL406047
425 . 1 43 47 19.11 O(-C1-C-C-C-C-1)-C(-N-C(-C(-C)(-C)-C)-C(-N1-C-C(-n2:n:n:c(-c3:c:c:c:c:c:3):c:2)-C-C-1-C(-N-C1(-C-C-1-C=C)-C(-O)=O)=O)=O)=O
## Total: 425/944.9s (0.4/s) Complete: 408/434.9s (0.9/s) Incomplete: 0/0.0s Fail: 17 Kill: 0
#   query=CHEMBL1370620 num hits=2 minimum score=0.97 
#  Using CHEMBL1370620 CHEMBL1300124
426 . 1 22 24 0.30 N1(-c2:c:c:c(-O-C):c:c:2)-C(-C-C-C-1(-C#N)-c1:c:c:c:c:c:1)=O
#   query=CHEMBL30688 num hits=2 minimum score=0.94 
#  Using CHEMBL30688 CHEMBL281208
427 . 1 21 23 0.34 Br-c1:c:c:c:c2:c(-S(-C3-S-C(-N-C-3=O)=O)(=O)=O):c:c:c:c:2:1
#   query=CHEMBL496586 num hits=2 minimum score=0.99 
#  Using CHEMBL496586 CHEMBL496385
428 . 1 21 23 0.54 O1-c2:c:c:c3:c(-O):c:c(:o:c:3:c:2-C=C-C-1(-C-C)-C-C-C)=O
#   query=CHEMBL586280 num hits=2 minimum score=0.98 
#  Using CHEMBL586280 CHEMBL532884
429 . 1 36 40 8.60 O1-C-C-N(-C(-c2:c:c:c:c:c:2)=O)-C-C-1(-c1:c:c:c(-Cl):c(-Cl):c:1)-C-C-N1-C-C-C(-c2:c:c:c:c:c:2)-C-C-1
#   query=CHEMBL1356407 num hits=2 minimum score=0.96 
#  Using CHEMBL1356407 CHEMBL1469748
430 . 1 21 23 0.16 n1(-C-C(-C)-C):c2:c:c:c:c:c:2:n:c:1-C=C-c1:c:c:c:c:c:1
#   query=CHEMBL1432328 num hits=2 minimum score=0.87 
#  Using CHEMBL1432328 CHEMBL1402114
431 . 1 15 15 0.01 S(-N(-C)-C)(-c1:c:c:c(-N-C=O):c:c:1)(=O)=O
#   query=CHEMBL1444766 num hits=2 minimum score=0.97 
#  Using CHEMBL1444766 CHEMBL1490686
432 . 1 25 27 0.34 N1(-C-C-N(-C-c2:c:c:c(-O):c:c:2)-C-C-C-1=O)-C(-c1:c:c:c:c:c:1)-C-O
#   query=CHEMBL1651944 num hits=2 minimum score=0.99 
#  Using CHEMBL1651944 CHEMBL1652007
433 F -1 -1 -1 30.00 -
#   query=CHEMBL323381 num hits=2 minimum score=0.99 
#  Using CHEMBL323381 CHEMBL325101
434 . 1 36 38 0.33 S(-N(-c1:c:c:c:c(-C(-N)=N):c:1)-C-C(-O-C)=O)(-C-C-c1:c:c:c(-c2:c:c:c:c:c:2-S(-N)(=O)=O):c:c:1)(=O)=O
#   query=CHEMBL50772 num hits=2 minimum score=0.99 
#  Using CHEMBL50772 CHEMBL431355
435 . 1 29 32 0.71 O=S(-N1-C-C(-S)-C-C-1-c1:n:n:c(-S-C):n:1-c1:c:c:c:c:c:1)(-c1:c:c:c(-C):c:c:1)=O
#   query=CHEMBL1489656 num hits=2 minimum score=0.88 
#  Using CHEMBL1489656 CHEMBL1452276
436 . 1 25 26 0.13 S(-N-C(-C(-C)-C)-C(-N-c:c:c:c:c)=O)(-c1:c:c:c:c2:n:s:n:c:2:1)(=O)=O
#   query=CHEMBL1382340 num hits=2 minimum score=0.98 
#  Using CHEMBL1382340 CHEMBL1454494
437 . 1 26 28 0.44 N(-c1:c:c:c:c:c:1-O-C)(-C-c1:c:c2:c:c:c:c(-C):c:2:n:c:1-O)-C(-C-C)=O
#   query=CHEMBL1410714 num hits=2 minimum score=0.95 
#  Using CHEMBL1410714 CHEMBL1702168
438 . 1 24 26 0.28 N(-c1:n:c:c:c:c:1)(-C-c1:o:c(-C):c:c:1)-C(-C-O-c1:c:c:c:c:c:1)=O
#   query=CHEMBL1458890 num hits=2 minimum score=0.99 
#  Using CHEMBL1458890 CHEMBL1401466
439 . 1 28 31 0.94 N1(-C-c2:c:c:c:n:c:2)-C(-C(-O)=C(-C(-c2:c:c:c:c:c:2)=O)-C-1-c1:n:c:c:c:c:1)=O
#   query=CHEMBL1719655 num hits=2 minimum score=0.93 
#  Using CHEMBL1719655 CHEMBL1713954
440 . 1 23 24 0.04 N(-c1:c:c:c(-N-C(-C)=O):c:c:1)-C(-C-O-C(-C1-C-C-C-C-C-1)=O)=O
#   query=CHEMBL441421 num hits=2 minimum score=0.88 
#  Using CHEMBL441421 CHEMBL284114
441 . 1 21 22 0.09 S(-N1-C-C-C-C-C-1-C(-N-C-C)=O)(-C-c1:c:c:c:c:c:1)(=O)=O
#   query=CHEMBL1335223 num hits=2 minimum score=0.71 
#  Using CHEMBL1335223 CHEMBL1299710
442 . 1 16 17 0.04 n1:c:c(-C(-C-c2:c:c:c:c:c:2)=O):c:c:1-C=O
#   query=CHEMBL1434829 num hits=2 minimum score=0.99 
#  Using CHEMBL1434829 CHEMBL1397901
443 . 1 25 28 0.57 s1:c(-C):c(-C-C):c2-C-C-N(-C-c3:c:c:c:c:c:3)-C(-c3:c:c:c:c:c:3)-c:1:2
#   query=CHEMBL218342 num hits=2 minimum score=1.00 
#  Using CHEMBL217714 CHEMBL218342
444 . 1 56 56 0.05 O(-c1:c:c(-C-N-C-C-C-C-N-C-C-C-C-N):c:c:c:1-O-C-C-C-C-C-C-C-C-C=C-C-C-C-C-C-C-C-C)-C-C-C-C-C-C-C-C-C=C-C-C-C-C-C-C-C-C
#   query=CHEMBL469405 num hits=2 minimum score=1.00 
#  Using CHEMBL469405 CHEMBL511779
445 . 1 19 22 0.77 O1-C(-C2-C-C-C3-C(-C-C4(-C)-C-C(-O-C-1-C-3-4-2)=O)(-C)-C)=O
#   query=CHEMBL1271003 num hits=2 minimum score=0.92 
#  Using CHEMBL1271003 CHEMBL1270905
446 . 1 29 30 0.09 F-c1:c:c:c(-C(-O-C)-C-C(-C-C-N(-C)-C-C-C-c2:c:c:c:c:c:2)-C(-N-O)=O):c:c:1
#   query=CHEMBL600410 num hits=2 minimum score=0.97 
#  Using CHEMBL600410 CHEMBL604751
447 . 1 23 25 0.22 Cl-c1:c:c:c:c:c:1-c1:n:o:c(-C):c:1-C(-N(-C)-c1:c:c:c:c:c:1)=O
#   query=CHEMBL1427771 num hits=2 minimum score=0.96 
#  Using CHEMBL1427771 CHEMBL1410180
448 . 1 25 27 0.36 Cl-c1:c:c:c:c:c:1-N-C(-C-n1:c(:c2:c:c:c(-N(-O)=O):c:c:2:n:c:1)=O)=O
#   query=CHEMBL102648 num hits=2 minimum score=0.87 
#  Using CHEMBL102648 CHEMBL144697
449 . 1 28 31 0.61 O=C(-N1-C-C-C(-C-n2:c3:c:c:n:c:c:3:n:c:2-C)-C-C-1)-C-N-C-c1:c:c:c:c:c:1
#   query=CHEMBL120995 num hits=2 minimum score=0.83 
#  Using CHEMBL120995 CHEMBL78680
450 . 1 19 20 0.42 N(-C-C)-C-C1-c:c(-C-c2:c(-O):c(-O):c:c:c-1:2):c:c:c
## Total: 450/991.3s (0.5/s) Complete: 432/451.3s (1.0/s) Incomplete: 0/0.0s Fail: 18 Kill: 0
#   query=CHEMBL1212982 num hits=2 minimum score=0.99 
#  Using CHEMBL1212982 CHEMBL1212987
451 . 1 18 19 0.07 s1:c2:n:c(-C):c:c(-C):c:2:c(-N):c:1-C(-N-C(-C)-C)=O
#   query=CHEMBL1241710 num hits=2 minimum score=0.91 
#  Using CHEMBL1241710 CHEMBL1241616
452 . 1 30 32 0.28 Br-c1:c:c:c(-C-S-C(-C(-c2:c(-F):c(-F):c(-F):c(-F):c:2-F)=O)=C-c2:c:c:c:c:c:2):c:c:1
#   query=CHEMBL418546 num hits=2 minimum score=0.94 
#  Using CHEMBL418546 CHEMBL16994
453 . 1 31 34 0.55 Cl-c1:c:c:c2:s:c(:n(-C-C(-N3-C-C-C(-C(-N-C-C-c4:n:c:c:c:c:4)=O)-C-C-3)=O):c:2:c:1)=O
#   query=CHEMBL483020 num hits=2 minimum score=0.87 
#  Using CHEMBL483020 CHEMBL483021
454 . 1 23 26 1.28 O1-C-C23-C-C-C-C(-C)(-C)-C-3-C-C-C-1(-C)-C-2-C(-O)-C-c1:c:c:o:c:1
#   query=CHEMBL1823870 num hits=2 minimum score=0.99 
#  Using CHEMBL1823870 CHEMBL1823868
455 F -1 -1 -1 30.00 -
#   query=CHEMBL1490456 num hits=2 minimum score=1.00 
#  Using CHEMBL1490456 CHEMBL1422448
456 . 1 25 28 0.77 O(-C)-c1:c:c:c(-C2-C(-C#N)=C(-N=C3-c4:c:c:c:c:c:4-C(-O)=C-3-2)-C):c:c:1
#   query=CHEMBL98996 num hits=2 minimum score=0.89 
#  Using CHEMBL98996 CHEMBL98538
457 . 1 18 20 0.15 s1:c(-c2:c:c:c:c:c:2):c:n:c:1-N-c1:n:c:c:c:c:1
#   query=CHEMBL1454880 num hits=2 minimum score=0.95 
#  Using CHEMBL1454880 CHEMBL1514718
458 . 1 33 37 2.95 s1:c2:n:c(-C-N3-C-C-N(-C(-N-c4:c:c:c:c:c:4-C)=O)-C-C-3):c:c(:n:2:n:c:1-c1:c:c:c:c:c:1)=O
#   query=CHEMBL1335071 num hits=2 minimum score=0.70 
#  Using CHEMBL1335071 CHEMBL1546296
459 . 1 15 15 0.06 N(-C-C)(-C-C)-C-C1-C(-C)-C=C(-C)-C-C-1-C
#   query=CHEMBL365544 num hits=2 minimum score=0.98 
#  Using CHEMBL365544 CHEMBL194642
460 . 1 31 33 23.93 N(-C-C(-C)(-C-C-C)-C-C-C-C-C)-C(-C1(-C)-C-C-C-C2(-C)-c3:c:c(-O):c:c:c:3-C-C-C-2-1)=O
#   query=CHEMBL119330 num hits=2 minimum score=0.98 
#  Using CHEMBL119330 CHEMBL401425
461 . 1 28 31 0.42 n1(-c2:c:c:c(-O-C-C(-O)=O):c:c:2):c:n:c(-c2:c:c:c:c:c:2):c:1-c1:c:c:c:c:c:1
#   query=CHEMBL510128 num hits=2 minimum score=0.95 
#  Using CHEMBL510128 CHEMBL508718
462 . 1 39 41 19.13 O1-C2(-C)-C(-O-C(-C=C(-C)-C)-C-1-2-C(-O-C(-C)=O)-C1-C(-C)-C(-O-C(-C)=O)-C-C(-O-C(-C)=O)-C-1(-C)-C(-O-C(-C)=O)-C)=O
#   query=CHEMBL88612 num hits=2 minimum score=0.87 
#  Using CHEMBL88612 CHEMBL1877619
463 . 1 14 15 0.03 n1:c:c:c:c:c:1-C=C-c1:c:c:c:c:c:1
#   query=CHEMBL161764 num hits=2 minimum score=0.92 
#  Using CHEMBL161764 CHEMBL161814
464 . 1 27 28 0.19 N(-C)(-C)-c1:c:c:c(-C-C-C(-N-C-C(-O)-c2:c:c:c(-O):c(-C(-N)=O):c:2)-C):c:c:1
#   query=CHEMBL1503746 num hits=2 minimum score=0.88 
#  Using CHEMBL1503746 CHEMBL1319935
465 . 1 32 34 1.00 S(-N(-C-C)-C-C)(-c1:c:c:c(-N2-C-C-O-C-C-2):c(-N-S(-c2:c:c:c(-O-C):c:c:2)(=O)=O):c:1)(=O)=O
#   query=CHEMBL153131 num hits=2 minimum score=0.72 
#  Using CHEMBL153131 CHEMBL150429
466 . 1 10 10 0.01 n1:n:c:n:c:1-C(-O)-C-C-C
#   query=CHEMBL1415446 num hits=2 minimum score=0.99 
#  Using CHEMBL1415446 CHEMBL1505101
467 . 1 32 36 3.21 O=C(-N1-c2:c:c:c:c:c:2-C-C-1)-C-n1:c(:c2:n(-C-C):c:n:c:2:n(-C-c2:c:c:c:c:c:2):c:1=O)=O
#   query=CHEMBL128519 num hits=2 minimum score=0.94 
#  Using CHEMBL128519 CHEMBL132381
468 . 1 26 27 0.25 Cl-C1-C(-N(-C(-C(-C(-C)(-C)-C)=O)=C(-C)-C-S-c2:n:n:n:n:2-C)-C-1-S(=O)=O)=O
#   query=CHEMBL72135 num hits=2 minimum score=0.94 
#  Using CHEMBL72135 CHEMBL1602966
469 . 1 16 18 0.19 O=C1-N-c2:c:c:c:c:c:2-N-c2:n:c:c:c:c-1:2
#   query=CHEMBL1321856 num hits=2 minimum score=0.86 
#  Using CHEMBL1321856 CHEMBL1391639
470 . 1 23 25 0.27 O1-N=C(-c(:c):c)-C-C-1-C(-N-c1:n(-c2:c:c:c:c:c:2):n:c(-C):c:1)=O
#   query=CHEMBL295556 num hits=2 minimum score=0.98 
#  Using CHEMBL295556 CHEMBL298278
471 . 1 33 36 2.01 Cl-c1:c:c2:n:c(-O):c(-c3:c:c(-C):c:c(-C-C):c:3):c(-O-C-C-C3-N-C-C-C-C-3):c:2:c:c:1-N(-O)=O
#   query=CHEMBL1379720 num hits=2 minimum score=0.99 
#  Using CHEMBL1379720 CHEMBL1869004
472 . 1 24 26 0.31 o1:c(:c2:c:n:n(-C-C(-N-C-C-N(-C)-C)=O):c:2:c2:c:c(-C):c:c:c:1:2)=O
#   query=CHEMBL1416452 num hits=2 minimum score=0.93 
#  Using CHEMBL1416452 CHEMBL1524577
473 . 1 22 24 0.20 S(-N1-C-C-C2(-C-C-C-N(-C-c3:c:c:c:c:c:3)-C-2)-C-C-1)(-C)(=O)=O
#   query=CHEMBL395716 num hits=2 minimum score=1.00 
#  Using CHEMBL395716 CHEMBL243469
474 . 1 33 37 19.93 N1-c2:c:c:c3-c4:c(-O-C):c(-O):c:c:c:4-O-C(-c:3:c:2-C(-C)=C-C-1(-C)-C)=C-c1:s:c:c:c:1-C-O-C
#   query=CHEMBL1760616 num hits=2 minimum score=0.83 
#  Using CHEMBL1760616 CHEMBL1760618
475 . 1 26 28 0.33 O=C(-N-c1:c:c:c:c:c:1)-N-C-C-c1:c:c:c2:c:c(-C(-N-C)=O):n:c:c:2:c:1
## Total: 475/1098.9s (0.4/s) Complete: 456/528.9s (0.9/s) Incomplete: 0/0.0s Fail: 19 Kill: 0
#   query=CHEMBL66794 num hits=2 minimum score=0.97 
#  Using CHEMBL66794 CHEMBL1431187
476 . 1 18 18 0.02 n1(-C):c(-C):c(-C(-O-C-C)=O):c(-C):c:1-C(-O-C-C)=O
#   query=CHEMBL430191 num hits=2 minimum score=0.94 
#  Using CHEMBL430191 CHEMBL243854
477 . 1 26 28 0.47 N1(-C-C-N(-C)-C)-C(-c2:c:c:c:c3:c:c(-N-C(-C-C-C)=O):c:c(-C-1=O):c:3:2)=O
#   query=CHEMBL1800145 num hits=2 minimum score=0.99 
#  Using CHEMBL1800145 CHEMBL1090000
478 . 1 64 65 9.12 O-c1:c:c:c(-C-C(-N-C(-C(-N-C(-C(-N-C(-C2-N(-C(-C(-N)-C-C-C-N-C(-N)=N)=O)-C-C-C-2)=O)-C-C-C-N-C(-N)=N)=O)-C-C-C)=O)-C(-N-C(-C-N)-C(-N-C(-C-C-C(-C)-C)-C(-N)=O)=O)=O):c:c:1
#   query=CHEMBL1505635 num hits=2 minimum score=0.95 
#  Using CHEMBL1505635 CHEMBL1877771
479 . 1 24 26 0.25 S(-C-c1:n:c2:s:c(-C):c(-C):c:2:c(-O):n:1)-C-C(-N-c1:c:c:c:c:c:1)=O
#   query=CHEMBL45664 num hits=2 minimum score=0.96 
#  Using CHEMBL45664 CHEMBL47911
480 . 1 31 33 0.52 N(-C-C-c1:c:c:c:c:c:1)-C(-c1:c:c(-C=C-c2:c:c(-O-C):c:c:c:2-O-C):c:c:c:1-O-C)=O
#   query=CHEMBL56073 num hits=2 minimum score=0.95 
#  Using CHEMBL56073 CHEMBL55464
481 . 1 23 23 0.02 N(-C-C-C-C-c1:c:c:c:c:c:1)-C-C-C(-P(-O)(-O)=O)(-P(-O)(-O)=O)-O
#   query=CHEMBL516778 num hits=2 minimum score=0.97 
#  Using CHEMBL516778 CHEMBL1475165
482 . 1 28 31 1.96 S(-N(-C)-C-C)(-c1:c:c(-c2:n:n:c3:n:2:n:c(-C):c2:c:c:c:c:c:2:3):c:c:c:1-C)(=O)=O
#   query=CHEMBL210068 num hits=2 minimum score=0.96 
#  Using CHEMBL210068 CHEMBL377879
483 . 1 26 28 0.49 F-c1:c:c:c(-n2:c(-C):c(-C-N(-C-C)-C-C):c:c:2-c2:c:c:c:c:c:2-C):c:c:1
#   query=CHEMBL258134 num hits=2 minimum score=0.98 
#  Using CHEMBL258134 CHEMBL256239
484 . 1 36 39 0.87 Cl-c1:c:c:c:c(-Cl):c:1-C(-N-C(-C-c1:c:c:c(-c2:c(:n(-C):n:c:c:2-c2:c:c:c:c:c:2)=O):c:c:1)-C(-O)=O)=O
#   query=CHEMBL395255 num hits=2 minimum score=0.99 
#  Using CHEMBL395255 CHEMBL243234
485 . 1 20 22 0.22 s1:c:c(-c2:c:c:c:c:c:2):c2:c(-O):c(-C#N):c(:n(-C):c:1:2)=O
#   query=CHEMBL302982 num hits=2 minimum score=0.93 
#  Using CHEMBL302982 CHEMBL67579
486 . 1 17 18 0.15 O-c1:c:c:c(-C):c2:n:c(-C-c(:c):c:c:c):n:c:2:1
#   query=CHEMBL375134 num hits=2 minimum score=0.92 
#  Using CHEMBL375134 CHEMBL144769
487 . 1 42 42 1.37 O=C(-N-C(-C-C)-C(-N-C-C(-N-C(-C)-C(-N-C(-C-C-C-N=C(-N)-N)-C(-N)=O)=O)=O)=O)-C(-N-C(-C-N)=O)-C-c1:c:c:c:c:c:1
#   query=CHEMBL1437760 num hits=2 minimum score=0.99 
#  Using CHEMBL1437760 CHEMBL1728650
488 . 1 31 33 0.42 S(-c1:c:c2-O-C-C(-N-c:2:c:c:1-C)=O)(-C(-C)-C-C(-N-c1:c:c:c(-O-C):c(-O-C):c:1)=O)(=O)=O
#   query=CHEMBL1160431 num hits=2 minimum score=0.97 
#  Using CHEMBL1160431 CHEMBL1160430
489 . 1 50 53 0.61 P(-O-c1:c:c:c:c:c:1)(-O-c1:c:c:c:c:c:1)(-C(-N-C(-C(-N-C(-C(-N-C(-O-C-c1:c:c:c:c:c:1)=O)-C-C(-O)=O)=O)-C)=O)-c1:c:c:c(-C(-N)=N):c:c:1)=O
#   query=CHEMBL87939 num hits=2 minimum score=0.93 
#  Using CHEMBL87939 CHEMBL314803
490 . 1 14 15 0.04 N-S(-c1:s:c2:c:c(-O):c:c:c:2:c:1)(=O)=O
#   query=CHEMBL175818 num hits=2 minimum score=0.97 
#  Using CHEMBL175818 CHEMBL175298
491 . 1 29 33 1.85 o1:c:c:c:c:1-c1:n:c2:n:c(-N-C-C3-N(-C-c4:c:c:c:c:c:4)-C-C-C-3):n:c(-N):n:2:n:1
#   query=CHEMBL118731 num hits=2 minimum score=0.89 
#  Using CHEMBL118731 CHEMBL119994
492 . 1 23 25 0.25 s1:c:c(-c2:c:c:c:c:c:2):n:c:1-c1:c:c:c(-O-C-C):c(-O-C-C):c:1
#   query=CHEMBL1393050 num hits=2 minimum score=0.97 
#  Using CHEMBL1393050 CHEMBL383200
493 . 1 26 29 0.48 O=C(-N-c1:c:n(-c2:c:c:c:c:c:2):n:c:1-c1:c:c:c:c:c:1)-c1:c:c:c:c:c:1
#   query=CHEMBL303467 num hits=2 minimum score=0.99 
#  Using CHEMBL303467 CHEMBL73756
494 . 1 29 32 0.70 F-c1:c:c:c(-c2:n:c(-O):o:c:2-C-C-N2-C-C-N(-c3:c:c:c(-Cl):c(-Cl):c:3)-C-C-2):c:c:1
#   query=CHEMBL589978 num hits=2 minimum score=1.00 
#  Using CHEMBL589978 CHEMBL599651
495 . 1 23 24 0.25 s1:n:c(-C2-C-N(-C)-C-C-C=2):c(-O-C-C-C-C-N-C-C-C-C-C):n:1
#   query=CHEMBL347155 num hits=2 minimum score=0.68 
#  Using CHEMBL347155 CHEMBL154482
496 . 1 16 17 0.08 N(-C-C)(-C-C)-C-C-c1:n:c2-c(:c:c:c:n:2):c:1
#   query=CHEMBL1585255 num hits=2 minimum score=0.98 
#  Using CHEMBL1585255 CHEMBL1527404
497 . 1 28 31 0.63 N(-C-C1-O-C-C-C-1)-C(-C-n1:c2:c:c:c:c:c:2:c(:n(-C-c2:o:c:c:c:2):c:1=O)=O)=O
#   query=CHEMBL1729924 num hits=2 minimum score=0.80 
#  Using CHEMBL1729924 CHEMBL1454152
498 . 1 20 21 0.07 N(-C-C-N-C-c1:c:c:c:c:c:1-O-C)-C(-c1:o:c:c:c:1)=O
#   query=CHEMBL1570831 num hits=2 minimum score=0.98 
#  Using CHEMBL1570831 CHEMBL1609063
499 . 1 25 26 0.09 s1:c(-C(-N(-C)-C)=O):c(-C):c(-C#N):c:1-N-C(-c1:c:c:c:c(-N(-O)=O):c:1)=O
#   query=CHEMBL1532665 num hits=2 minimum score=0.95 
#  Using CHEMBL1532665 CHEMBL1374085
500 . 1 21 23 0.29 N1(-C-c2:c:c:c:c:c:2)-C-c2:c:c(-O-C):c(-O-C):c:c:2-C-C-1
## Total: 500/1120.1s (0.4/s) Complete: 481/550.1s (0.9/s) Incomplete: 0/0.0s Fail: 19 Kill: 0
#   query=CHEMBL1087754 num hits=2 minimum score=0.88 
#  Using CHEMBL1087754 CHEMBL1088431
501 . 1 22 25 1.67 O-C1(-C)-C-C-C2(-C)-C3-C-C-C4(-C)-C(-C-C-C-4-C-3-C-C=C-2-C-1)=O
#   query=CHEMBL1500667 num hits=2 minimum score=0.90 
#  Using CHEMBL1500667 CHEMBL1527681
502 . 1 16 17 0.07 O=C(-N-c1:c:c:n:c:c:1)-c1:c:c:c:c:c:1-C
#   query=CHEMBL452934 num hits=2 minimum score=1.00 
#  Using CHEMBL452934 CHEMBL507664
503 . 1 149 150 17.15 S(-C)-C-C-C(-N-C(-C-N-C(-C(-N-C(-C-N-C(-C(-N-C(-C(-N-C(-C(-N-C(-C(-N-C(-C(-N-C(-C(-N)-C-O)=O)-C-c1:c:c:c:c:c:1)=O)-C-C-C-N-C(-N)=N)=O)-C-C(-N)=O)=O)-C-C)=O)-C(-C)-C)=O)=O)-C(-O)-C)=O)=O)-C(-N-C(-C-C-C-C-N)-C(-N-C(-C-C-C-C-N)-C(-N-C(-C(-N-C(-C(-N-C(-C-c1:c:c:c:c:c:1)-C(-N-C(-C-C-C(-N)=O)-C(-N-C(-C-C-C-N-C(-N)=N)-C(-N-C(-C)-C(-N-C(-C-C-C-C-N)-C(-O)=O)=O)=O)=O)=O)=O)-C-O)=O)-C(-O)-C)=O)=O)=O
#   query=CHEMBL528228 num hits=2 minimum score=0.92 
#  Using CHEMBL528228 CHEMBL525875
504 . 1 39 41 0.95 O=C(-N-c1:c:c:c(-Cl):c(-C(-F)(-F)-F):c:1)-N-C-C-N(-C-C)-C-C-C-C-C-N-C(-C1-C-C-1-c1:c:c:c(-Cl):c(-Cl):c:1)=O
#   query=CHEMBL1569003 num hits=2 minimum score=0.92 
#  Using CHEMBL1569003 CHEMBL1380089
505 . 1 29 31 0.39 S(-N(-C)-C)(-c1:c:c:c(-C(-N-c2:c:c(-Cl):c:c:c:2-N2-C-C-N(-C)-C-C-2)=O):c:c:1)(=O)=O
#   query=CHEMBL1490618 num hits=2 minimum score=0.99 
#  Using CHEMBL1490618 CHEMBL1543679
506 . 1 36 40 3.93 S(-c1:n:n:c(-C-C-C-N2-C(-c3:c:c:c:c4:c:c:c:c(-C-2=O):c:4:3)=O):n:1-c1:c:c:c:c:c:1)-C-C(-N-C-C)=O
#   query=CHEMBL1585035 num hits=2 minimum score=0.85 
#  Using CHEMBL1585035 CHEMBL1440841
507 . 1 23 24 0.09 S(-N-c1:n:c(-C):c:c(-C):n:1)(-c1:c:c:c(-N-C(-C-C)=O):c:c:1)(=O)=O
#   query=CHEMBL588571 num hits=2 minimum score=1.00 
#  Using CHEMBL588571 CHEMBL598684
508 . 1 38 41 1.68 Cl-c1:c:c:c:c(-n2:c(:c3:c:c:c:c:c:3:n:c:2-C(-N(-C-C-C-C-C)-C(-C-O-C-c2:c:c:c:c:c:2)=O)-C-C)=O):c:1
#   query=CHEMBL1213899 num hits=2 minimum score=0.98 
#  Using CHEMBL1213899 CHEMBL1213893
509 . 1 32 36 4.88 Br-c1:c:c2-O-C-O-c:2:c:c:1-S-c1:n:c2:c(-N):n:c:n:c:2:n:1-C-C-C-C-c1:n:n:n(-C-C):c:1
#   query=CHEMBL1540936 num hits=2 minimum score=0.94 
#  Using CHEMBL1540936 CHEMBL1460179
510 . 1 28 31 0.39 S(-c1:n:c:n:c2:s:c(-c3:c:c:c:c:c:3):c:c:2:1)-C-C(-c1:n:c(-C):c(-C=O):c:1-C)=O
#   query=CHEMBL1080781 num hits=2 minimum score=0.83 
#  Using CHEMBL1080781 CHEMBL1079352
511 . 1 16 16 0.02 s1:c:c:c:c:1-C-C(-N)-C(-N-C(-C#N)-C-C)=O
#   query=CHEMBL427795 num hits=2 minimum score=0.93 
#  Using CHEMBL427795 CHEMBL389469
512 . 1 80 81 8.80 O(-C-C-C-C-C-C-n1:n:n:c(-C-C-C-C(-N-C(-C)-C(-N-C(-C-c2:c:c:c:c:c:2)-C(-N-C(-C)-C(-N-C(-C-C)-C(-N)=O)=O)=O)=O)=O):c:1)-C(-C-C-C(-O)-C(-C)-C-C-C(-O)-C(-C)-C-C-C(-O)-C(-C)-C)-C(-C)-C-C-C(-O)-C(-C)-C-C-C(-O)-C(-C)-C
#   query=CHEMBL1893097 num hits=2 minimum score=0.97 
#  Using CHEMBL1893097 CHEMBL1541659
513 . 1 41 45 24.94 O1-N=C(-c2:c:c:c:c(-N-C(-C-C(-c3:c:c:c:c:c:3)-c3:c:c:c:c:c:3)=O):c:2)-C-C2-1-C-C(-N(-C(-C-C-C-C)=O)-C-2)-C(-N)=O
#   query=CHEMBL491062 num hits=2 minimum score=0.96 
#  Using CHEMBL491062 CHEMBL489434
514 . 1 28 29 0.12 Cl-c1:c:c(-C(-O-C-C-N2-C-C-C(-N-C(-C-C-C-C)=O)-C-C-2)=O):c(-O-C):c:c:1-N
#   query=CHEMBL556791 num hits=2 minimum score=0.68 
#  Using CHEMBL556791 CHEMBL1627471
515 . 1 16 15 0.12 N(-O)(-O-C(-C-c:c:c:c:c)-C-C(-C)-C-O)=O
#   query=CHEMBL1214682 num hits=2 minimum score=0.81 
#  Using CHEMBL1214682 CHEMBL1214751
516 . 1 31 33 0.25 N(-O)(-c1:c:c:c(-O-C-C-C-C-C-C-C-C-C-C-N2-C(-c3:c:c:c:c:c:3-C-2=O)=O):c:c:1)=O
#   query=CHEMBL63405 num hits=2 minimum score=0.96 
#  Using CHEMBL63405 CHEMBL1790492
517 . 1 41 42 0.35 O-C(-C-C(-C(-C)-C)-C(-N-C(-C(-C)-C-C)-C(-N-C-c1:n:c:c:c:c:1)=O)=O)-C(-N-C(-C(-N)-C-c1:n:c:n:c:1)=O)-C-C(-C)-C
#   query=CHEMBL384668 num hits=2 minimum score=0.59 
#  Using CHEMBL384668 CHEMBL223251
518 . 1 11 11 0.01 N(-c1:s:c(-C):c:c(:c:1)=O)-C-C
#   query=CHEMBL1861993 num hits=2 minimum score=0.96 
#  Using CHEMBL1861993 CHEMBL1862206
519 . 1 23 24 0.15 F-c1:c:c:c:c(-F):c:1-O-c1:n:c:c:c:c:1-C(-N-C-C(-C)-C)=N-O
#   query=CHEMBL92052 num hits=2 minimum score=0.72 
#  Using CHEMBL92052 CHEMBL1731042
520 . 1 13 13 0.03 N(-c1:c:c:c:c(-O-C-C):c:1)-C(-C)=O
#   query=CHEMBL582244 num hits=2 minimum score=0.89 
#  Using CHEMBL582244 CHEMBL565919
521 . 1 18 20 0.13 s1:c:c(-c2:c:c:n:c:c:2):n:c:1-N-c1:c:c:c:c:c:1
#   query=CHEMBL1448464 num hits=2 minimum score=0.98 
#  Using CHEMBL1448464 CHEMBL1396311
522 . 1 28 30 0.28 N(-C)-c1:n:c2:n(-C):c(:n(-C):c(:c:2:n:1-C-C(-O)-C-O-c1:c:c:c(-O-C):c:c:1)=O)=O
#   query=CHEMBL592032 num hits=2 minimum score=0.87 
#  Using CHEMBL592032 CHEMBL601083
523 . 1 21 22 0.15 Cl-c1:c(-C(-C=O)=C2-N-C-C-N-2):c(-C#N):c(-F):c(-C#N):c:1-F
#   query=CHEMBL404273 num hits=2 minimum score=0.70 
#  Using CHEMBL404273 CHEMBL1304786
524 . 1 17 18 0.06 Cl-c1:c:c:c(-N-C(-N-c2:c:c:c:c:c:2)=O):c:c:1
#   query=CHEMBL131225 num hits=2 minimum score=0.99 
#  Using CHEMBL131225 CHEMBL131123
525 . 1 26 29 0.72 O=c1:n(-C-C-n2:c:c:n:c:2):n:c(-c2:c:c:c(-C-C):c:c:2):c2:c:c:c:c:c:2:1
## Total: 525/1187.4s (0.4/s) Complete: 506/617.4s (0.8/s) Incomplete: 0/0.0s Fail: 19 Kill: 0
#   query=CHEMBL1333150 num hits=2 minimum score=0.92 
#  Using CHEMBL1333150 CHEMBL1386001
526 . 1 19 20 0.07 N1(-C-C-O-C-C-1)-C(-C-O-C(-c1:c:c:c(-C):c:c:1)=O)=O
#   query=CHEMBL572707 num hits=2 minimum score=0.98 
#  Using CHEMBL572707 CHEMBL572941
527 . 1 37 40 1.76 O1-C(-C-O-C-C-O-c2:c:c3:o:c(-c4:c:c:c(-O):c(-O):c:4):c(-O-C):c(:c:3:c(-O):c:2)=O)-C(-O)-C(-O)-C(-O)-C-1-O
#   query=CHEMBL270490 num hits=2 minimum score=1.00 
#  Using CHEMBL270490 CHEMBL272233
528 . 1 39 43 9.93 Cl-c1:c:c:c(-O-C(-C(-C)-C)=O):c:c:1-c1:c:c2:n:n:c(-N-c3:c:c:c(-O-C-C-N4-C-C-C-C-4):c:c:3):n:c:2:c(-C):c:1
#   query=CHEMBL1652182 num hits=2 minimum score=0.96 
#  Using CHEMBL1652182 CHEMBL512402
529 . 1 24 26 0.20 O(-c1:c:c:c(-N-C(-n2:n:c(-N):c3:c:c:c:c:c:2:3)=O):c:c:1)-C-C-C-C
#   query=CHEMBL559308 num hits=2 minimum score=0.89 
#  Using CHEMBL559308 CHEMBL549987
530 . 1 23 24 0.16 O-N-C(-N-C-C-C-C(-N-c1:c:c(-O-C):c:c2:c:c:c:n:c:2:1)-C)=O
#   query=CHEMBL499036 num hits=2 minimum score=1.00 
#  Using CHEMBL62745 CHEMBL499036
531 . 1 35 37 4.18 N(-C(-C(-O)-C1(-O-C)-O-C(-C)-C(-C)-C(-C-1)=C)=O)-C1-O-C-O-C2-C(-O-C)-C(-C)(-C)-C(-O-C-2-1)-C-C(-O)-C-O
#   query=CHEMBL209253 num hits=2 minimum score=1.00 
#  Using CHEMBL209253 CHEMBL379817
532 F -1 -1 -1 30.00 -
#   query=CHEMBL1581160 num hits=2 minimum score=0.89 
#  Using CHEMBL1581160 CHEMBL1413211
533 . 1 23 25 0.26 s1:c:c:c:c:1-C(-N1-C-C-N(-c2:c:c:c(-N(-O)=O):c:c:2-F)-C-C-1)=O
#   query=CHEMBL530285 num hits=2 minimum score=0.98 
#  Using CHEMBL530285 CHEMBL548518
534 . 1 31 34 6.97 N(-C)(-C)-C1-C2-C-C3-C-c4:c(-C):c:c:c(-O):c:4-C(-C-3=C(-O)-C-2(-O)-C(-C(-C(-N)=O)=C-1-O)=O)=O
#   query=CHEMBL442857 num hits=2 minimum score=0.68 
#  Using CHEMBL442857 CHEMBL1651882
535 . 1 9 8 0.01 N-C(-C-C-O-C)-C(-O)=O
#   query=CHEMBL570696 num hits=2 minimum score=0.94 
#  Using CHEMBL570696 CHEMBL572040
536 . 1 33 36 2.22 F-c1:c:c(-F):c(-O-c2:c:c:c:c(-c3:c:c:c:c(-C-N):c:3):c:2):n:c:1-O-c1:c:c:c:c:c:1-C(-O)=O
#   query=CHEMBL1887382 num hits=2 minimum score=0.89 
#  Using CHEMBL1887382 CHEMBL1412608
537 . 1 20 21 0.18 N1(-C-C-N-C(-C-1-C-C(-O-C)=O)=O)-C(-c1:c:c:c:c:c:1)=O
#   query=CHEMBL1834725 num hits=2 minimum score=1.00 
#  Using CHEMBL1834725 CHEMBL1834729
538 . 1 25 28 0.51 [Se]1:n:n:c2-C(-C(-c3:c:c:c:c:c:3)-C-C(-c3:c:c:c:c:c:3)=O)-C-C-C-c:1:2
#   query=CHEMBL282327 num hits=2 minimum score=0.87 
#  Using CHEMBL282327 CHEMBL282998
539 . 1 27 29 0.28 S1-C-C(-N-C-1)-C(-N-C(-C-c1:c:c:c(-c2:c:c:c:c:c:2-O-C):c:c:1)-C(-O)=O)=O
#   query=CHEMBL531245 num hits=2 minimum score=0.91 
#  Using CHEMBL531245 CHEMBL530009
540 . 1 35 38 1.61 O=C(-N-C1-C-C-C(-C-C-N2-C-C-c3:c:c:c(-C#N):c:c:3-C-C-2)-C-C-1)-C=C-c1:c:c:c:c:c:c:n:c:1
#   query=CHEMBL417820 num hits=2 minimum score=0.97 
#  Using CHEMBL417820 CHEMBL18093
541 . 1 25 27 0.31 Cl-c1:c:c:c2:n(-C-c3:c:c:c:c:c:3):c(-C-C(-C)(-C)-C-C(-O)=O):n:c:2:c:1
#   query=CHEMBL1271155 num hits=2 minimum score=1.00 
#  Using CHEMBL1271155 CHEMBL182517
542 . 1 22 24 0.35 O1-c2:c(-C):c(-O):c(-C):c(-O):c:2-C(-C(-O)-C-1-c1:c:c:c:c:c:1)=O
#   query=CHEMBL1836893 num hits=2 minimum score=1.00 
#  Using CHEMBL1836893 CHEMBL1836885
543 . 1 30 32 0.90 O=c1:n:c2:c(-N):n:c(-C(-F)(-F)-F):c:c:2:n:1-C-c1:c:c:c(-N-C-C-N(-C-C)-C-C):n:c:1
#   query=CHEMBL589940 num hits=2 minimum score=0.85 
#  Using CHEMBL589940 CHEMBL1442742
544 . 1 25 26 0.18 S=C(-N-c1:c:c:c:c:c:1-Cl)-N-C(-N-C(-c1:c:c:c:c:c:1)=O)-C(-Cl)(-Cl)-Cl
#   query=CHEMBL222006 num hits=2 minimum score=0.90 
#  Using CHEMBL222006 CHEMBL221287
545 . 1 29 33 4.65 O=c1:n:c2:c:c:c(-n:n):c:c:2:c:c:1-c1:n:c2:c:c:c(-C-N3-C-C-C-C-C-3):c:c:2:c:1
#   query=CHEMBL1332380 num hits=2 minimum score=0.97 
#  Using CHEMBL1332380 CHEMBL1897845
546 . 1 28 31 1.22 N1(-C-C(-N-c2:c:c:c(-O):c(-O-C):c:2)=O)-C2-C-C(-O)(-c3:c:c:c:n:c:3)-C-C-1-C-C-2
#   query=CHEMBL1881076 num hits=2 minimum score=0.98 
#  Using CHEMBL1881076 CHEMBL1349754
547 . 1 36 39 3.21 O(-C)-c1:c:c:c(-C(-N(-c2:c:c:c:c:c:2)-C(-C-n2:n:n:c3:c:c:c:c:c:2:3)=O)-C(-N-C(-C)(-C)-C)=O):c:c:1-O
#   query=CHEMBL269539 num hits=2 minimum score=0.98 
#  Using CHEMBL269539 CHEMBL268226
548 . 1 29 33 1.42 S(-N-C1-C-C-N(-C-c2:n:c3-c(:n:c:c:c:3):c:2)-C-1=O)(-c1:s:c2:n:c:c:c:c:2:c:1)(=O)=O
#   query=CHEMBL537627 num hits=2 minimum score=0.97 
#  Using CHEMBL537627 CHEMBL536720
549 . 1 23 25 0.29 s1:n(-c2:c:c:c:c(-C):c:2):c(-c2:c:c:c:c:c:2):n:c:1=N-C-C-C-C
#   query=CHEMBL1429147 num hits=2 minimum score=0.99 
#  Using CHEMBL1429147 CHEMBL1894121
550 . 1 22 24 0.20 Cl-c1:c:c:c(-c2:n:c(-C-N(-C-C)-C-C3-O-C-C-C-3):o:n:2):c:c:1
## Total: 550/1258.4s (0.4/s) Complete: 530/658.4s (0.8/s) Incomplete: 0/0.0s Fail: 20 Kill: 0
#   query=CHEMBL249944 num hits=2 minimum score=0.90 
#  Using CHEMBL249944 CHEMBL401111
551 . 1 23 26 0.42 N(-c1:n2:n:c:c:c:2:n:c(-c2:c:c:c:c:c:2):c:1)-C-c1:c:c:c:n:c:1
#   query=CHEMBL606731 num hits=2 minimum score=0.99 
#  Using CHEMBL606731 CHEMBL606786
552 . 1 28 31 1.98 N1(-C-C)-C(-C)-C2-c3:c:c(-O-C(-C)=O):c:c:c:3-C-C-1-C1-C-C=C(-O-C(-C)=O)-C=C-2-1
#   query=CHEMBL1307747 num hits=2 minimum score=0.93 
#  Using CHEMBL1307747 CHEMBL1338628
553 . 1 26 26 0.06 N(-C(-C-O-C(-c1:n:c(-C(-O-C-C(-N-C(-C)-C)=O)=O):c:c:c:1)=O)=O)-C(-C)-C
#   query=CHEMBL78865 num hits=2 minimum score=0.63 
#  Using CHEMBL78865 CHEMBL1269625
554 . 1 10 10 0.01 O1-C(-C(-C(-C)-C-1-C-C)=C)=O
#   query=CHEMBL1458545 num hits=2 minimum score=0.99 
#  Using CHEMBL1458545 CHEMBL1580074
555 . 1 20 22 0.20 s1:c2:n:c:n:c(-N-C-C-C-O):c:2:c:c:1-c1:c:c:c:c:c:1
#   query=CHEMBL1094781 num hits=2 minimum score=0.84 
#  Using CHEMBL1094781 CHEMBL1096069
556 . 1 18 17 0.01 O(-C=C-C(-O-C)=O)-C(-C#C-C(-O-C)=O)-C(-C)-C-C
#   query=CHEMBL326858 num hits=2 minimum score=0.87 
#  Using CHEMBL326858 CHEMBL322729
557 . 1 27 29 0.35 S-C(-N1-C-C-C-C-1-C(-N-C-c1:c:c:c:c:c:1)=O)=N-C-c1:c:c:c:c:c:1-O-C
#   query=CHEMBL1277506 num hits=2 minimum score=0.92 
#  Using CHEMBL1277506 CHEMBL1277504
558 . 1 22 22 0.10 S=C(-N-C1-O-C(-C-C)-C(-O)-C(-O)-C-1-O)-N-N=C-c(:c:c):c:c
#   query=CHEMBL1335683 num hits=2 minimum score=0.99 
#  Using CHEMBL1335683 CHEMBL1339764
559 . 1 25 28 0.61 O-c1:n:c2:c:c:c:c:c:2:n:c:1-C(-N-c1:c:c:c:c:c:1)-c1:c:c:c:c:c:1
#   query=CHEMBL1257467 num hits=2 minimum score=1.00 
#  Using CHEMBL1257467 CHEMBL1258404
560 . 1 28 31 1.19 S(-C)-c1:n:c2-O-C(-N(-C(-C)=O)-c3:c:c:c:c:c:3-c:2:n:n:1)-c1:c:c:c(-O-C):c:c:1
#   query=CHEMBL450208 num hits=2 minimum score=0.98 
#  Using CHEMBL450208 CHEMBL355505
561 . 1 25 27 0.41 Cl-c1:c:c:c:c:c:1-N-c1:c2:c:c(-O-C):c(-O-C):c:c:2:n:c:c:1-C(-N)=O
#   query=CHEMBL322008 num hits=2 minimum score=1.00 
#  Using CHEMBL322008 CHEMBL1183872
562 . 1 21 23 0.22 s1:c:c:n2:c:c(-c3:c:c:c(-C=N-N-C(-N)=N):c:c:3):n(-C):c:1:2
#   query=CHEMBL479058 num hits=2 minimum score=0.97 
#  Using CHEMBL479058 CHEMBL477817
563 . 1 30 34 1.78 O=C(-N1-C-C-C-C-1)-C=C-c1:s:c2:n:c:c(-C#N):c(-N-c3:c:c:c4:n:c:c:c:4:c:3):c:2:c:1
#   query=CHEMBL264911 num hits=2 minimum score=0.97 
#  Using CHEMBL264911 CHEMBL504125
564 . 1 69 68 0.48 O-C(-C(-N-C(-C(-N-C(-C(-N-C(-C(-N-C(-C(-N-C(-C(-N-C(-C(-N-C(-C(-N-C(-C(-N)-C)=O)-C-C-C)=O)-C-C)=O)-C-C)=O)-C-C-C-C-N)=O)-C-C-C-N-C(-N)=N)=O)-C-C)=O)-C-C-C)=O)-C-C-C-N-C(-N)=N)=O
#   query=CHEMBL1791382 num hits=2 minimum score=0.98 
#  Using CHEMBL1791382 CHEMBL1791381
565 F -1 -1 -1 30.00 -
#   query=CHEMBL1178375 num hits=2 minimum score=0.98 
#  Using CHEMBL1178375 CHEMBL24277
566 . 1 21 21 0.01 S(-N-C-C-N-C-C(-O)-C-O-c1:c:c:c:c:c:1)(-C(-C)-C)(=O)=O
#   query=CHEMBL1538704 num hits=2 minimum score=0.91 
#  Using CHEMBL1538704 CHEMBL1864193
567 . 1 23 24 0.10 S(-N(-C)-C)(-N(-c1:c:c:c:c:c:1)-C-C(-N1-C-C-C(-C)-C-C-1)=O)(=O)=O
#   query=CHEMBL1762143 num hits=2 minimum score=0.98 
#  Using CHEMBL1762143 CHEMBL1762304
568 . 1 33 35 0.37 Br-c1:c:c:c(-C(-C2-C-C-N(-C-C-C-N-C(-c3:c(-C):c:c:n(-O):c:3-C)=O)-C-C-2)=N-O-C-C):c:c:1
#   query=CHEMBL168721 num hits=2 minimum score=0.94 
#  Using CHEMBL168721 CHEMBL1790532
569 . 1 17 19 0.15 O1-C(-C-C(-O)-C-1-n1:c:n:c2:c(-N):n:c:n:c:1:2)=C
#   query=CHEMBL46102 num hits=2 minimum score=0.86 
#  Using CHEMBL46102 CHEMBL145637
570 . 1 21 22 0.08 N1(-C-c2:c:c:c:c(-O-C-C-C-N-C(-C)=O):c:2)-C-C-C-C-C-1
#   query=CHEMBL597304 num hits=2 minimum score=1.00 
#  Using CHEMBL597914 CHEMBL597304
571 . 1 31 33 0.31 N(-C-C-C-C-C-C-C-C)-C(-C-O-c1:c:c2:o:c(-c3:c:c:c:c:c:3):c:c(:c:2:c(-O):c:1)=O)=O
#   query=CHEMBL44186 num hits=2 minimum score=0.99 
#  Using CHEMBL44186 CHEMBL42249
572 . 1 36 40 12.46 Cl-c1:c:c:c:c:c:1-C(-c1:c2-C-C-N(-C(-C)=O)-C-c:2:s:c:1-N(-C-C1-C-C-C-C-C-1)-C-C1-C-C-C-C-C-1)=O
#   query=CHEMBL22189 num hits=2 minimum score=0.93 
#  Using CHEMBL22189 CHEMBL279896
573 . 1 28 30 0.26 N-C(-c1:c:c:c(-c2:c:c:c(-O-C):c(-O-C-C-C-C-c3:c:c:c:c:c:3):c:2):c:c:1)=O
#   query=CHEMBL1484659 num hits=2 minimum score=0.96 
#  Using CHEMBL1484659 CHEMBL1439311
574 . 1 16 16 0.01 O-c1:c:c:c:c:c:1-C=N-N-C(-S-C-C-C)=N
#   query=CHEMBL488057 num hits=2 minimum score=0.99 
#  Using CHEMBL488057 CHEMBL500279
575 . 1 20 22 0.20 N1-c2:c:c:c(-N-C-c3:c:c:c(-O):c:c:3):c:c:2-O-C-C-1=O
## Total: 575/1310.2s (0.4/s) Complete: 554/680.2s (0.8/s) Incomplete: 0/0.0s Fail: 21 Kill: 0
#   query=CHEMBL1173061 num hits=2 minimum score=0.99 
#  Using CHEMBL1173061 CHEMBL1170276
576 . 1 30 34 1.95 S(-c1:c:c:c:c:c:1)(-c1:n:n:n2:c3:c:c:s:c:3:c(-N-C-C-c3:c:c:c:c:c:3):n:c:2:1)(=O)=O
#   query=CHEMBL1092997 num hits=2 minimum score=0.99 
#  Using CHEMBL1092997 CHEMBL1091839
577 . 1 29 31 0.31 S1-C(-C(-N(-N-C(-c2:c:c:c:c:c:2-N(-O)=O)=O)-C-1=S)=O)=C-c1:c:c:c(-O):c(-O-C):c:1
#   query=CHEMBL283777 num hits=2 minimum score=0.99 
#  Using CHEMBL283777 CHEMBL21660
578 . 1 31 33 0.33 Cl-c1:c:c:c:c(-C-N(-S(-c2:c:c:c(-O-C):c:c:2)(=O)=O)-C(-C-c2:s:c:c:c:2)-C(-N-O)=O):c:1
#   query=CHEMBL1355639 num hits=2 minimum score=0.97 
#  Using CHEMBL1355639 CHEMBL1336653
579 . 1 35 37 1.34 N1(-C-C(-N-c2:c:c(-O-C-C):c(-N3-C-C-O-C-C-3):c:c:2-O-C-C)=O)-C(-C(-N-C-1=O)(-C-C)-C-C-C-C)=O
#   query=CHEMBL120895 num hits=2 minimum score=0.90 
#  Using CHEMBL120895 CHEMBL123441
580 . 1 18 20 0.21 O=C-n1:n:c2:n(:c3:c:c:c:c:c:3:n(-C):c:2=O):c:1=O
#   query=CHEMBL1340176 num hits=2 minimum score=0.93 
#  Using CHEMBL1340176 CHEMBL1362757
581 . 1 16 17 0.09 O=c1:n:c(:n(-c2:c:c:c:c(-C):c:2):c(-N):c:1)=S
#   query=CHEMBL1086136 num hits=2 minimum score=1.00 
#  Using CHEMBL1086134 CHEMBL1086136
582 F -1 -1 -1 30.00 -
#   query=CHEMBL1887298 num hits=2 minimum score=0.96 
#  Using CHEMBL1887298 CHEMBL1706790
583 . 1 31 35 7.59 Cl-c1:c:c:c(-O):c(-C2-N-C(-N-C(-c3:c:c:c4-O-C-O-c:4:c:3)=C-2)-c2:c:c:c:c:c:2-O-C):c:1
#   query=CHEMBL1488971 num hits=2 minimum score=0.97 
#  Using CHEMBL1488971 CHEMBL1433667
584 . 1 30 34 4.30 O=C(-N-C1-C-C-C-C-C-1)-C-n1:n:c(-c2:c:c:c:c:c:2):c2:c:n:c3:c:c:c(-C):c:c:3:c:1:2
#   query=CHEMBL249108 num hits=2 minimum score=0.99 
#  Using CHEMBL249108 CHEMBL249728
585 . 1 20 22 0.32 Cl-c1:c:c:c2:c(-N-C(-N3-C-C-N-C-C-3)=S):c:c:n:c:2:c:1
#   query=CHEMBL370291 num hits=2 minimum score=0.97 
#  Using CHEMBL370291 CHEMBL366200
586 . 1 34 38 4.47 O(-c1:c:c:c:c:c:1)-c1:c:c:c:c(-C(-N2-C-c3:c:c:c:c:c:3-C-C-2-C(-N-c2:c:c:c:n:c:2)=O)=O):c:1
#   query=CHEMBL1353999 num hits=2 minimum score=0.88 
#  Using CHEMBL1353999 CHEMBL1450043
587 . 1 31 34 1.11 O=C(-N1-C-C-N(-c:n:c:c:c)-C-C-1)-C-C-C-N1-C(-c2:c:c:c:c3:c:c:c:c(-C-1=O):c:3:2)=O
#   query=CHEMBL40787 num hits=2 minimum score=0.99 
#  Using CHEMBL40787 CHEMBL418415
588 . 1 23 26 1.61 O-c1:c:c:c2-C-C3-N(-C-C(-C)-C)-C-C-C4(-C-C(-C-C-C-3-4)=C)-c:2:c:1
#   query=CHEMBL472280 num hits=2 minimum score=0.97 
#  Using CHEMBL472280 CHEMBL471239
589 . 1 29 32 0.63 n1(-C-C2-O-C(-n3:c:c:c(:n:c:3=O)=O)-C3-O-C(-O-C-3-2)(-C)-C):n:n:c(-C-O-C(-C)=O):c:1
#   query=CHEMBL294201 num hits=2 minimum score=0.87 
#  Using CHEMBL294201 CHEMBL58515
590 . 1 29 30 0.33 S(-N-C-C)(-N-C(-C-c1:c:c:c:c(-C(-N)=N):c:1)-C(-N1-C-C-C-C(-C(-O)=O)-C-1)=O)(=O)=O
#   query=CHEMBL184848 num hits=2 minimum score=0.76 
#  Using CHEMBL184848 CHEMBL321666
591 . 1 21 23 0.23 N-C(-c1:c:c:c2:c:c(-C-C-c3:c:c:c:c:c:3):c:c:c:2:c:1)=N
#   query=CHEMBL499186 num hits=2 minimum score=0.92 
#  Using CHEMBL499186 CHEMBL375728
592 . 1 38 38 0.90 O=C(-N(-C)-C(-C-c1:c:c:c:c:c:1)-C(-N-C-C-C)=O)-C(-N-C(-C(-N-C(-C(-N-C)-C-C(-C)-C)=O)-C)=O)-C-C(-C)-C
#   query=CHEMBL58693 num hits=2 minimum score=0.92 
#  Using CHEMBL58693 CHEMBL294484
593 . 1 32 35 0.67 O=C(-N-C1-C-C-N(-C-C-N-C(-c2:c:c:c:c:c:2)=O)-C-C-1)-c1:n:n(-C(-C)-C):c2:c:c:c:c:c:2:1
#   query=CHEMBL1374333 num hits=2 minimum score=0.95 
#  Using CHEMBL1374333 CHEMBL1364726
594 . 1 19 21 0.16 o1:c(-c2:c:c:c:n:c:2):n:n:c:1-S-C-c1:c:c:c:c:c:1
#   query=CHEMBL1522685 num hits=2 minimum score=0.94 
#  Using CHEMBL1522685 CHEMBL1553698
595 . 1 21 24 0.60 O=C1-C2(-C)-C-N3-C(-N(-C-2)-C-C-1(-C-C-C)-C-3)-c1:c:c:c:c:c:1
#   query=CHEMBL1200613 num hits=2 minimum score=1.00 
#  Using CHEMBL1020 CHEMBL1200613
596 . 1 19 20 0.06 n1(-C):c(-C-C(-O)=O):c:c:c:1-C(-c1:c:c:c(-C):c:c:1)=O
#   query=CHEMBL1727609 num hits=2 minimum score=0.89 
#  Using CHEMBL1727609 CHEMBL1703119
597 . 1 23 25 0.30 O(-c1:n:c:n:c2:n(-C-C(-N-C-C)=O):c:n:c:2:1)-C-c1:c:c:c:c:c:1
#   query=CHEMBL602763 num hits=2 minimum score=0.99 
#  Using CHEMBL602763 CHEMBL598551
598 . 1 21 23 0.29 O=C1-c2:c:c:c:c:c:2-C(-C(-N)=C-1-N-c1:c:c:c:c(-C):c:1)=O
#   query=CHEMBL1257229 num hits=2 minimum score=0.81 
#  Using CHEMBL1257229 CHEMBL1257228
599 . 1 36 39 0.97 N-C-C(-c1:c:c:c(-c2:c:c:c:c:c:2-Cl):c:c:1)-C-c1:c:c:c(-O-C-C-O-c2:c(-Cl):c:c(-C):c:c:2-Cl):c:c:1
#   query=CHEMBL134544 num hits=2 minimum score=0.85 
#  Using CHEMBL134544 CHEMBL517811
600 . 1 23 24 0.26 N(-C-C-C(-c1:c:c:c:c(-O-C):c:1)-C(-C)-c1:c:c:c:c:c:1)-C(-C)=O
## Total: 600/1369.3s (0.4/s) Complete: 578/709.3s (0.8/s) Incomplete: 0/0.0s Fail: 22 Kill: 0
#   query=CHEMBL1357901 num hits=2 minimum score=0.98 
#  Using CHEMBL1357901 CHEMBL1397693
601 . 1 24 26 0.27 O-C-c1:n:n(-c2:c:c:c(-C):c:c:2):n:c:1-C(-N-C-c1:n:c:c:c:c:1)=O
#   query=CHEMBL313859 num hits=2 minimum score=0.91 
#  Using CHEMBL313859 CHEMBL368792
602 . 1 21 23 0.33 O=C1-N(-C-C)-C(-C-C-1(-c1:c:c:c:c:c:1)-c1:c:c:c:c:c:1)=O
#   query=CHEMBL1075856 num hits=2 minimum score=0.97 
#  Using CHEMBL1075856 CHEMBL1081603
603 . 1 26 28 0.29 s1:c(-c2:c:c:c:c:c:2):c(-C):n:c:1-C-O-c1:c:c:c(-O-C-C(-O)=O):c(-C):c:1
#   query=CHEMBL574551 num hits=2 minimum score=1.00 
#  Using CHEMBL574551 CHEMBL575148
604 . 1 38 41 4.36 O(-C1-C(-O)-C(-O)-C(-O-C-1-O-c1:c:c(-C=C-c2:c:c:c(-O):c:c:2):c:c(-O):c:1)-C-O)-C1-O-C(-C)-C(-O)-C(-O)-C-1-O
#   query=CHEMBL1716637 num hits=2 minimum score=0.96 
#  Using CHEMBL1716637 CHEMBL1429992
605 . 1 18 18 0.06 Br-c1:c:c:c:c:c:1-N-C(-N-C(-C(-C-C)-C-C)=O)=S
#   query=CHEMBL1567978 num hits=2 minimum score=0.99 
#  Using CHEMBL1567978 CHEMBL1708489
606 . 1 25 27 0.35 Cl-c1:c:c:c:c(-C-n2:c(:c3:n(-C):c(-N-C-C-O):n:c:3:n(-C):c:2=O)=O):c:1
#   query=CHEMBL171202 num hits=2 minimum score=0.98 
#  Using CHEMBL171202 CHEMBL169561
607 . 1 25 27 0.33 Br-c1:c:c(-C(-C)-C):c:c:c:1-n1:n:n:c2:c(-N(-C-C)-C-C):c:c(-C):n:c:1:2
#   query=CHEMBL1467870 num hits=2 minimum score=0.82 
#  Using CHEMBL1467870 CHEMBL1560883
608 . 1 14 14 0.01 N(-O)(-C(-C(-Cl)=C(-Cl)-Cl)=C1-N-C-C-O-1)=O
#   query=CHEMBL1709409 num hits=2 minimum score=0.82 
#  Using CHEMBL1709409 CHEMBL1576803
609 . 1 24 26 0.20 S(-N1-C-C-N(-C(-C=C-c2:c:c:c:c:c:2)=O)-C-C-1)(-c1:s:c:c:c:1)(=O)=O
#   query=CHEMBL1760506 num hits=2 minimum score=0.93 
#  Using CHEMBL1760506 CHEMBL1760507
610 . 1 24 26 0.16 N(-N=C-c1:c:c:c(-C(-O)=O):c:c:1)-C(-c1:c:c:c2:c:c:c:c:c:2:c:1)=O
#   query=CHEMBL1570547 num hits=2 minimum score=0.97 
#  Using CHEMBL1570547 CHEMBL1482462
611 . 1 26 28 0.38 s1:n:n:c(-C(-N(-C-c2:o:c:c:c:2)-C(-c2:s:c:c:c:2)-C(-N-C(-C)-C)=O)=O):c:1
#   query=CHEMBL190689 num hits=2 minimum score=0.96 
#  Using CHEMBL190689 CHEMBL372927
612 . 1 45 49 22.40 N(-C(-C)=O)-C(-C1-C-C-C-C-C-1)-C(-N-C(-C(-C1-C-C(-O-c2:c:c:n:c3:c:c:c:c:c:3:2)-C-C-1-C(-C-C1(-C-C-1)-C(-O)=O)=O)=O)-C(-C)-C)=O
#   query=CHEMBL565997 num hits=2 minimum score=0.96 
#  Using CHEMBL565997 CHEMBL566203
613 . 1 25 28 0.52 s1:c(-c2:c:c:c:c:c:2):c:c:c:1-C-O-C1-C-O-c2:n:c(-N(-O)=O):c:n:2-C-1
#   query=CHEMBL485 num hits=2 minimum score=1.00 
#  Using CHEMBL485 CHEMBL26254
614 . 1 22 26 2.06 N1(-C)-C-C-C23-C4-O-c5:c(-O-C):c:c:c(-C-C-1-C-3-C=C-C-4-O):c-2:5
#   query=CHEMBL1080191 num hits=2 minimum score=0.97 
#  Using CHEMBL1080191 CHEMBL1082109
615 . 1 34 38 7.36 O=C(-N-c1:c:c:c:c(-c2:n:c(-N-C-c3:c:c:n:c:c:3):c3:n:c:c:n:3:c:2):c:1)-N-c1:c:c:c:c:c:1-C
#   query=CHEMBL16221 num hits=2 minimum score=0.87 
#  Using CHEMBL16221 CHEMBL15997
616 . 1 22 25 0.43 O=C1-c2:c:c(-N3-C-C-C-C-3):c:c:c:2-N-C(-c2:c:c:c:c:c:2)-C-1
#   query=CHEMBL416872 num hits=2 minimum score=0.98 
#  Using CHEMBL416872 CHEMBL62384
617 . 1 28 29 0.20 O1-N=C(-c2:c:c:c(-C(-N)=N):c:c:2)-C-C-1-C-C(-N-C(-C-C(-O-C)=O)-C-N(-C)-C)=O
#   query=CHEMBL1413659 num hits=2 minimum score=0.97 
#  Using CHEMBL1413659 CHEMBL1501656
618 . 1 27 29 0.30 O(-C)-c1:c:c(-C=N-N-c2:n:c(-O):c(-C-c3:c:c:c:c:c:3):n:n:2):c:c:c:1-O-C
#   query=CHEMBL1722188 num hits=2 minimum score=0.99 
#  Using CHEMBL1722188 CHEMBL1717239
619 . 1 25 26 0.27 S(-N(-C-C)-C-C-C)(-c1:c:c(-C(-N-c2:c:c:c:n:c:2)=O):c:c:c:1-C)(=O)=O
#   query=CHEMBL1497757 num hits=2 minimum score=0.87 
#  Using CHEMBL1497757 CHEMBL1335689
620 . 1 18 19 0.04 s1:c:c:n:c:1-N-C(-C-n1:n:c(-N(-O)=O):c:c:1-C)=O
#   query=CHEMBL357782 num hits=2 minimum score=0.81 
#  Using CHEMBL357782 CHEMBL112427
621 . 1 16 17 0.06 o1:c2:c:c:c:c:c:2:n:c:1-S-C-c:c:c:c:c
#   query=CHEMBL283688 num hits=2 minimum score=1.00 
#  Using CHEMBL26051 CHEMBL283688
622 . 1 37 38 0.25 S(-N-C(-C-C-C-N=C(-N)-N)-C(-N(-C-C-C-C)-C-C(-O)=O)=O)(-c1:c:c:c2:c:c(-O-C):c(-O-C):c:c:2:c:1)(=O)=O
#   query=CHEMBL82306 num hits=2 minimum score=0.96 
#  Using CHEMBL82306 CHEMBL78652
623 . 1 27 29 0.45 N(-C)(-C)-C(-O-c1:c:c:c2:c(-C):c(-c3:c:c:c:c(-N-C=O):c:3):c(:o:c:2:c:1)=O)=O
#   query=CHEMBL1215558 num hits=2 minimum score=0.94 
#  Using CHEMBL1215558 CHEMBL1215560
624 . 1 26 27 0.20 Br-c1:c:n:c(-C#N):n:c:1-N(-N-C(-O-C(-C)(-C)-C)=O)-C1-C-C-N(-C=O)-C-C-1
#   query=CHEMBL1897696 num hits=2 minimum score=0.92 
#  Using CHEMBL1897696 CHEMBL1602061
625 . 1 24 24 0.09 N(-C-C)(-C-C)-C(-C-O-C(-C-N-C(-c1:c:c:c:c:c:1-O-C-C)=O)=O)=O
## Total: 625/1410.6s (0.4/s) Complete: 603/750.6s (0.8/s) Incomplete: 0/0.0s Fail: 22 Kill: 0
#   query=CHEMBL1429075 num hits=2 minimum score=0.94 
#  Using CHEMBL1429075 CHEMBL1309285
626 . 1 23 25 0.26 N(-N-C(-c1:c:c:c:c:c:1-O)=O)-C(-C1-C2-C=C-C(-C-2)-C-1-C(-O)=O)=O
#   query=CHEMBL1819529 num hits=2 minimum score=1.00 
#  Using CHEMBL1819529 CHEMBL1819530
627 . 1 33 34 0.07 O(-c1:c:c(-C=C-c2:c:c:c(-O):c:c:2):c:c(-O-C-C-C-C-C-C-C-C):c:1)-C-C-C-C-C-C-C-C
#   query=CHEMBL601908 num hits=2 minimum score=1.00 
#  Using CHEMBL601908 CHEMBL590007
628 . 1 46 49 3.90 O(-C-C-C-C-C)-C(-N1-C-C-N(-C(-C(-N-C(-c2:n:c(-c3:c:c:c:c:c:3):c:c(-N3-C-C-N(-C-C-N)-C-C-3):c:2)=O)-C-C-C(-O)=O)=O)-C-C-1)=O
#   query=CHEMBL1874017 num hits=2 minimum score=0.99 
#  Using CHEMBL1874017 CHEMBL1903536
629 . 1 25 27 0.12 s1:c2-C-C-C-c:2:c(-C(-O-C)=O):c:1-N-C(-C(-C#N)=C-c1:c:c:c:c:c:1)=O
#   query=CHEMBL406003 num hits=2 minimum score=0.92 
#  Using CHEMBL406003 CHEMBL408396
630 . 1 18 20 0.13 N1(-C-c2:c:c:c:c:c:2)-C-C-N(-c2:c:c:c:c:c:2)-C-1
#   query=CHEMBL1583753 num hits=2 minimum score=0.96 
#  Using CHEMBL1583753 CHEMBL1459274
631 . 1 30 33 0.58 S1(-C-C-C(-N-C(-C-S-c2:n:c3:c:c(-O-C):c:c:c:3:c(-c3:c:c:c:c:c:3):c:2)=O)-C-1)(=O)=O
#   query=CHEMBL540825 num hits=2 minimum score=0.89 
#  Using CHEMBL540825 CHEMBL542642
632 . 1 17 18 0.05 N(-O-C-C)=C(-c1:c:c:c:c:c:1)-c1:c:c:c:c:c:1
#   query=CHEMBL151136 num hits=2 minimum score=0.81 
#  Using CHEMBL151136 CHEMBL346153
633 . 1 17 18 0.04 N1(-C-C-C-C-1)-C-C-N(-C)-C-C-c1:c:c:c:c:c:1
#   query=CHEMBL1352777 num hits=2 minimum score=0.87 
#  Using CHEMBL1352777 CHEMBL1568999
634 . 1 22 23 0.09 N(-C1-C-C-C-C-C-1)-C(-N-C-C-c1:c:c:c(-O-C):c(-O-C):c:1)=O
#   query=CHEMBL8735 num hits=2 minimum score=0.93 
#  Using CHEMBL8735 CHEMBL8912
635 . 1 21 23 0.13 O=C(-N-C-C-C-C-n1:c:c:n:c:1)-c1:n:c2:c:c:c:c:c:2:c:1
#   query=CHEMBL1377586 num hits=2 minimum score=0.88 
#  Using CHEMBL1377586 CHEMBL1491209
636 . 1 27 30 0.45 S(-c1:n:c(-c2:c:c:c:c:c:2):n:c2:c:c:c:c:c:2:1)-C-C(-N-C-C1-O-C-C-C-1)=O
#   query=CHEMBL590852 num hits=2 minimum score=1.00 
#  Using CHEMBL590852 CHEMBL601076
637 F -1 -1 -1 30.00 -
#   query=CHEMBL475018 num hits=2 minimum score=1.00 
#  Using CHEMBL475018 CHEMBL516232
638 . 1 29 32 5.20 N1-C(-c2:c3-O-C4-C(-C)(-C(-C(-C(-C)=O)=C(-O)-C=4)=O)-c:3:c(-O):c:c:2-O-C-1(-C-C)-C-C)=O
#   query=CHEMBL37267 num hits=2 minimum score=0.95 
#  Using CHEMBL37267 CHEMBL291057
639 . 1 22 21 0.02 O(-C)-C(-C)(-C)-C-C-C-C(-C)-C-C=C-C(-C)=C-C(-O-C(-C)-C)=O
#   query=CHEMBL1368051 num hits=2 minimum score=1.00 
#  Using CHEMBL1368051 CHEMBL1323282
640 . 1 38 41 4.07 N1(-C=C2-C(-C(-O-C(-C3-C-C-C-C-3)=O)(-C)-C(-C(-c3:c:c:c:c:c:3)=C-2-C=C-1-C-C-C-C(-O-C)=O)=O)=O)-C-C(-C)-C
#   query=CHEMBL203351 num hits=2 minimum score=0.95 
#  Using CHEMBL203351 CHEMBL206336
641 . 1 20 22 0.24 n1(-c2:c:c:c(-O):c:c:2):c(:c2:c(-C):c:c(-O):c:c:2:n:c:1)=O
#   query=CHEMBL1544007 num hits=2 minimum score=0.95 
#  Using CHEMBL1544007 CHEMBL1351810
642 . 1 20 22 0.27 O=C(-N-C-C-C)-c1:c:c:c2:n:c3-C-C-C(-C)-C-c:3:c:2:c:1
#   query=CHEMBL263625 num hits=2 minimum score=0.97 
#  Using CHEMBL263625 CHEMBL268561
643 F -1 -1 -1 30.00 -
#   query=CHEMBL267899 num hits=2 minimum score=0.99 
#  Using CHEMBL267899 CHEMBL231703
644 . 1 44 46 0.86 O-C(-C(-N1-C-C-C-C-1-C(-N)=O)=O)-C(-N-C(-C(-N-C(-C(-N-C(-C1-N-C-C-C-1)=O)-C-C-C(-N)=O)=O)-C(-C)-C)=O)-C-c1:c:c:c:c:c:1
#   query=CHEMBL158151 num hits=2 minimum score=0.89 
#  Using CHEMBL158151 CHEMBL155902
645 . 1 31 31 2.68 I-c1:c:c:c:c:c:1-C(-O-C(-C)-C-C-C-C(-C-C)-C(-C-C=C)-C(-C-C)-C(-C)-C-C-C-C)=O
#   query=CHEMBL23456 num hits=2 minimum score=0.97 
#  Using CHEMBL23456 CHEMBL180330
646 . 1 21 23 0.25 S(-c1:c:c:c:c:c:1)-c1:c2:c:c(-Cl):c:c:c:2:n:c:1-C(-N-C)=O
#   query=CHEMBL8688 num hits=2 minimum score=0.99 
#  Using CHEMBL8688 CHEMBL8651
647 . 1 37 40 1.68 S1(-N(-C-C)-C(-C(-N-C(-C-c2:c:c:c:c:c:2)-C(-C(-N-C-C-C)=O)=O)=O)-C-c2:c:c3-O-C-C-O-c:3:c:c-1:2)(=O)=O
#   query=CHEMBL1379975 num hits=2 minimum score=0.63 
#  Using CHEMBL1379975 CHEMBL1429529
648 . 1 9 9 0.01 s1:c:c:c:c:1-C-N-C-C
#   query=CHEMBL1214767 num hits=2 minimum score=0.93 
#  Using CHEMBL1214767 CHEMBL1214685
649 . 1 29 32 0.68 F-c1:c:c:c(-C2-N(-N=C(-c3:c:c:c(-C(-O)=O):c:c:3)-C-2)-c2:c:c:c(-C#N):c:c:2):c:c:1
#   query=CHEMBL1444219 num hits=2 minimum score=0.91 
#  Using CHEMBL1444219 CHEMBL1889479
650 . 1 28 30 0.35 N1(-C-C-C(-O-c2:c:c(-C(-N(-C)-C-c3:n:o:c:c:3)=O):c:c:c:2-O-C)-C-C-1)-C(-C)-C
## Total: 650/1492.7s (0.4/s) Complete: 626/772.7s (0.8/s) Incomplete: 0/0.0s Fail: 24 Kill: 0
#   query=CHEMBL366457 num hits=2 minimum score=0.99 
#  Using CHEMBL366457 CHEMBL175507
651 . 1 19 20 0.05 O=c1:n(-C-C-C-C-C-C):n:c(-c2:c:c:c:c:c:2):c:c:1
#   query=CHEMBL171345 num hits=2 minimum score=0.91 
#  Using CHEMBL171345 CHEMBL404570
652 . 1 20 22 0.15 Cl-c1:c:c:c(-N2-C-C-N(-C-c3:c:c:c:c:c:3)-C-C-2):c:c:1
#   query=CHEMBL1532571 num hits=2 minimum score=0.92 
#  Using CHEMBL1532571 CHEMBL1605274
653 . 1 23 26 0.50 Br-c1:c:c:c2-C(-N(-c3:c(-C):n:n:c:3-C)-C(-c3:c:c:c:c:1:c:3:2)=O)=O
#   query=CHEMBL1452748 num hits=2 minimum score=0.97 
#  Using CHEMBL1452748 CHEMBL1450900
654 . 1 24 26 0.29 N1(-c2:c:c(-O-C):c:c:c:2-O-C)-C(-C-C(-C-c2:c:c:c:c:c:2)-C-1=O)=O
#   query=CHEMBL348983 num hits=2 minimum score=0.92 
#  Using CHEMBL348983 CHEMBL163380
655 . 1 24 25 0.12 N(-c1:c:c(-Cl):c(-O-c2:c:c:c(-O):c(-C(-C)-C):c:2):c(-Cl):c:1)-C-C(-O)=O
#   query=CHEMBL523364 num hits=2 minimum score=0.97 
#  Using CHEMBL523364 CHEMBL522539
656 . 1 27 30 0.65 O=C-c1:c:c:c:c(-C2-N-C-C(-N=2)(-c2:c:c:c(-F):c:c:2)-c2:c:c:c(-F):c:c:2):c:1
#   query=CHEMBL1428318 num hits=2 minimum score=0.85 
#  Using CHEMBL1428318 CHEMBL1438899
657 . 1 22 24 0.28 N1(-C-c2:c:c:c:c:c:2-C-C-1)-C(-c1:c:c:c(-S(-C)(=O)=O):c:c:1)=O
#   query=CHEMBL185279 num hits=2 minimum score=0.97 
#  Using CHEMBL185279 CHEMBL184885
658 . 1 32 35 0.83 S(-c1:c:c:c(-O-C-c2:c:c(-C):n:c3:c:c:c:c:c:3:2):c:c:1)(-C-C1-N-C-C-C-1-C(-N-O)=O)(=O)=O
#   query=CHEMBL495686 num hits=2 minimum score=0.94 
#  Using CHEMBL495686 CHEMBL525745
659 . 1 25 27 0.22 s1:c(-c2:c:c:c:c:c:2):c:c:c:1-C(-c1:c:c(-O-C):c(-O-C):c(-O-C):c:1)=O
#   query=CHEMBL238240 num hits=2 minimum score=0.94 
#  Using CHEMBL238240 CHEMBL445386
660 . 1 26 28 0.40 Cl-c1:c:c:c(-C(-n2:c3:c:c:c(-O-C):c:c:3:c(-C-C-N-C=O):c:2-C)=O):c:c:1
#   query=CHEMBL1608412 num hits=2 minimum score=0.94 
#  Using CHEMBL1608412 CHEMBL1494297
661 . 1 24 24 0.05 F-c1:c:c:c(-C-N-C(-C-O-C(-c:c(-C):c-C(-O-C-C)=O)=O)=O):c:c:1
#   query=CHEMBL1728337 num hits=2 minimum score=0.99 
#  Using CHEMBL1728337 CHEMBL1398291
662 . 1 24 26 0.46 O=C(-N(-C)-C-C-C-C)-C-n1:n:c:c2:c3:c:c(-C):c:c:c:3:n:c:2:c:1=O
#   query=CHEMBL1466373 num hits=2 minimum score=0.96 
#  Using CHEMBL1466373 CHEMBL1426716
663 . 1 22 24 0.21 S(-c1:n:n2:c(-c3:c:c:c:c:c:3):n:n:c:2:c:c:1)-C(-C)-C(-O-C)=O
#   query=CHEMBL438593 num hits=2 minimum score=0.92 
#  Using CHEMBL438593 CHEMBL261650
664 F -1 -1 -1 30.00 -
#   query=CHEMBL470814 num hits=2 minimum score=0.97 
#  Using CHEMBL470814 CHEMBL469761
665 . 1 32 36 5.64 O=C(-N-c1:n:c(-c2:c:c:c:c:c:2):n:c2:n(-C-c3:c:c:c:c:c:3):n:n:c:2:1)-c1:c:c:c:c(-N):c:1
#   query=CHEMBL73836 num hits=2 minimum score=1.00 
#  Using CHEMBL72302 CHEMBL73836
666 . 1 17 19 0.15 O=C1-C(-C-C)=C(-N2-C-C-2)-C(-C(-C)=C-1-N1-C-C-1)=O
#   query=CHEMBL1328002 num hits=2 minimum score=0.88 
#  Using CHEMBL1328002 CHEMBL1456733
667 . 1 13 14 0.06 n1:c2:n:c:c:c:c:2:c(-O):c(-C):c:1-O
#   query=CHEMBL1357867 num hits=2 minimum score=0.86 
#  Using CHEMBL1357867 CHEMBL1702391
668 . 1 37 36 0.09 Cl-C=C(-C-C(-O-C)=C-C(-N(-C-C-O)-C(-C)=O)=O)-C-N(-C)-C(-C-C-C=C-C-C(-O-C)-C-C-C-C-C-C-C)=O
#   query=CHEMBL38922 num hits=2 minimum score=0.95 
#  Using CHEMBL38922 CHEMBL1344802
669 . 1 25 26 0.08 N-c1:c:c:c:c(-c2:c(-C(-O-C-C)=O):c(-C):n:c(-C):c:2-C(-O-C-C)=O):c:1
#   query=CHEMBL374767 num hits=2 minimum score=0.96 
#  Using CHEMBL374767 CHEMBL26890
670 . 1 16 17 0.11 Cl-c1:c:c:c:c(-N2-C-C-N(-C-C-C)-C-C-2):c:1
#   query=CHEMBL427104 num hits=2 minimum score=1.00 
#  Using CHEMBL427104 CHEMBL223645
671 . 1 29 31 0.44 F-c1:c:c:c(-c2:n:c(-S-C):n(-C-C-O-C-C):c:2-c2:c:c:n:c(-N-C(-C)=O):c:2):c:c:1
#   query=CHEMBL1472216 num hits=2 minimum score=0.93 
#  Using CHEMBL1472216 CHEMBL1501786
672 . 1 26 28 0.21 S(-N1-C-C-C(-C(-N-c2:c:c:c:c(-C):c:2)=O)-C-C-1)(-c1:c(-C):n:n:c:1-C)(=O)=O
#   query=CHEMBL1379034 num hits=2 minimum score=0.96 
#  Using CHEMBL1379034 CHEMBL1389375
673 . 1 32 33 0.22 N1(-C-C-C-C-1-C(-N-C-C1-C-C-C(-C(-N-C(-C-C-C)-C(-O)=O)=O)-C-C-1)=O)-C(-O-C(-C)(-C)-C)=O
#   query=CHEMBL1330910 num hits=2 minimum score=0.98 
#  Using CHEMBL1330910 CHEMBL1336905
674 . 1 19 21 0.24 O=C1-N(-c2:c:c:c:c3:c:c:c:c-1:c:3:2)-C-C(-N-C-C)=O
#   query=CHEMBL237323 num hits=2 minimum score=0.84 
#  Using CHEMBL237323 CHEMBL236893
675 . 1 24 26 0.18 N(-C(-C-C-c1:c:c:c:c:c:1)=O)-C1-C-C-C(-c2:c:c:c(-O):c:c:2)-C-C-1
## Total: 675/1534.4s (0.4/s) Complete: 650/784.4s (0.8/s) Incomplete: 0/0.0s Fail: 25 Kill: 0
#   query=CHEMBL70186 num hits=2 minimum score=0.99 
#  Using CHEMBL70186 CHEMBL68989
676 . 1 19 21 0.36 N1(-C-C-C)-C-C-C-C2-c3:c:c(-O-C):c:c:c:3-C-C-C-1-2
#   query=CHEMBL421951 num hits=2 minimum score=0.93 
#  Using CHEMBL421951 CHEMBL147650
677 . 1 27 28 0.18 F-c1:c:c:c(-N-C(-N(-C-c2:c:c:c(-N(-O)=O):c:c:2)-C(-C)-C(-N-O)=O)=O):c:c:1
#   query=CHEMBL1472718 num hits=2 minimum score=0.98 
#  Using CHEMBL1472718 CHEMBL1340981
678 . 1 26 29 0.49 o1:c:c:c2:n3:c(-C-C):n:n(-C-C(-N4-C-C-C(-C=O)-C-C-4)=O):c(:c:3:c:c:1:2)=O
#   query=CHEMBL1524248 num hits=2 minimum score=0.95 
#  Using CHEMBL1524248 CHEMBL1877096
679 . 1 27 28 0.20 S-C(-N(-C-C-N(-C)-C)-C1-C-C-N(-C(-O-C-C)=O)-C-C-1)=N-c1:c:c:c:c:c:1-C
#   query=CHEMBL1867526 num hits=2 minimum score=0.96 
#  Using CHEMBL1867526 CHEMBL1399341
680 . 1 29 31 0.47 O=C1-N(-c2:c:c:c(-C(-N(-C)-C-C(-N-c3:c:c:c(-F):c(-F):c:3-F)=O)=O):c:c:2)-C-C-C-1
#   query=CHEMBL229534 num hits=2 minimum score=0.99 
#  Using CHEMBL229534 CHEMBL388638
681 . 1 25 26 0.13 O=C(-N-C(-C)-C)-C(-C(-c1:c:c:c:c:c:1-Cl)=O)=C-N-c1:c:c:c(-Cl):c:c:1
#   query=CHEMBL342122 num hits=2 minimum score=1.00 
#  Using CHEMBL342122 CHEMBL139953
682 . 1 38 40 0.55 N(-C(-C(-n1:c:c:c:c(-N-C(-c2:n:o:c(-C):c:2)=O):c:1=O)-C-C)=O)-C(-C=C-C(-O-C(-C)-C)=O)-C-C1-C-C-N-C-1=O
#   query=CHEMBL232643 num hits=2 minimum score=0.99 
#  Using CHEMBL232643 CHEMBL232645
683 . 1 35 38 6.27 O1-c2:c(-C-C3-C(-C)(-C)-C(-O)-C-C-C-1-3-C):c:c(-C=C-c1:c:c(-O):c(-C-C=C(-C)-C):c(-O):c:1):c:c:2-O-C
#   query=CHEMBL222765 num hits=2 minimum score=0.93 
#  Using CHEMBL222765 CHEMBL105613
684 . 1 19 21 0.17 N1(-c2:o:c(-c3:c:c:c:c:c:3):c:c(:c:2)=O)-C-C-O-C-C-1
#   query=CHEMBL582862 num hits=2 minimum score=0.91 
#  Using CHEMBL582862 CHEMBL322620
685 F -1 -1 -1 30.00 -
#   query=CHEMBL1735775 num hits=2 minimum score=0.86 
#  Using CHEMBL1735775 CHEMBL1453447
686 . 1 30 32 0.25 N(-N-C(-c1:c:c:c:c:c:1)=O)-C(-c1:c:c:c(-O-C-C(-N2-C-C-O-C-C-2)=O):c(-O-C):c:1)=O
#   query=CHEMBL1893655 num hits=2 minimum score=0.91 
#  Using CHEMBL1893655 CHEMBL1520641
687 . 1 20 22 0.14 n1(-C-C):c(-c2:c:c:c:c:c:2):c(-c2:c:c:c:c:c:2):s:c:1-C
#   query=CHEMBL219349 num hits=2 minimum score=0.95 
#  Using CHEMBL219349 CHEMBL403215
688 . 1 25 28 0.64 O=C(-N-C1-C2-C-C3-C-C(-C)(-C-2)-C-C-1-C-3)-C(-C)(-C)-c1:n:c:c(-C#N):c:c:1
#   query=CHEMBL601776 num hits=2 minimum score=0.94 
#  Using CHEMBL601776 CHEMBL579127
689 . 1 25 28 0.46 o1:c:c:c:c:1-C-N-c1:n:c(-N-c2:c:c:c(-C):c:c:2):n:c2:c:c:c:c:c:2:1
#   query=CHEMBL1886413 num hits=2 minimum score=0.93 
#  Using CHEMBL1886413 CHEMBL1434693
690 . 1 30 31 0.18 S(-N-C-C-C(-O-C-C(-c1:c(:n:c(:n(-C-C-C):c:1-N)=O)=O)=O)=O)(-c1:c:c:c:c:c:1)(=O)=O
#   query=CHEMBL1444229 num hits=2 minimum score=0.97 
#  Using CHEMBL1444229 CHEMBL1552061
691 . 1 27 30 0.45 N(-c1:c:c:c:c(-C(-O-C-C)=O):c:1)-C(-c1:o:c2-C-C-c3:c:n:n:c:3-c:2:c:1-C)=O
#   query=CHEMBL1508784 num hits=2 minimum score=0.93 
#  Using CHEMBL1508784 CHEMBL1439648
692 . 1 17 17 0.03 S(-N-C-C-C)(-c1:c:c:c(-C):c(-N(-O)=O):c:1)(=O)=O
#   query=CHEMBL1289773 num hits=2 minimum score=0.89 
#  Using CHEMBL1289773 CHEMBL596240
693 . 1 22 23 0.13 Cl-c1:c:c(-Cl):c:c:c:1-C=C-C(-c1:c:c:c(-O-C):c(-O-C):c:1)=O
#   query=CHEMBL438192 num hits=2 minimum score=1.00 
#  Using CHEMBL264808 CHEMBL438192
694 F -1 -1 -1 30.00 -
#   query=CHEMBL1338035 num hits=2 minimum score=1.00 
#  Using CHEMBL1338035 CHEMBL1473905
695 . 1 28 30 0.66 S(-N(-C-C)-C-C-C)(-c1:c:c:c:c(-N-C(-C2-N3-C(-C-C-C-3(-S-C-2)-C)=O)=O):c:1)(=O)=O
#   query=CHEMBL1204861 num hits=2 minimum score=1.00 
#  Using CHEMBL31593 CHEMBL1204861
696 . 1 16 16 0.01 N(-C-C(-O)=O)-C-C(-O)-C-O-c1:c:c:c:c:c:1
#   query=CHEMBL137477 num hits=2 minimum score=1.00 
#  Using CHEMBL137477 CHEMBL139204
697 . 1 16 18 0.24 o1:c2:c:c:c:c:c:2:c2:c:c(-Cl):c(-Cl):c(-Cl):c:1:2
#   query=CHEMBL1275847 num hits=2 minimum score=0.96 
#  Using CHEMBL1275847 CHEMBL295423
698 . 1 38 41 3.81 N(-c1:c(:o:c2:c(-C):c(-O-C3-O-C(-C)(-C)-C(-O-C)-C(-O-C(-c4:n:c(-C):c:c:4)=O)-C-3-O):c:c:c:2:c:1-O)=O)-C(-C)=O
#   query=CHEMBL1497693 num hits=2 minimum score=0.77 
#  Using CHEMBL1497693 CHEMBL1548401
699 . 1 18 20 0.15 N(-c1:c:c:c:c:c:1)-c1:n:c2:c:c:c:c:c:2:n:c:1-C
#   query=CHEMBL375385 num hits=2 minimum score=0.98 
#  Using CHEMBL375385 CHEMBL83509
700 . 1 41 41 0.21 N(-C-C)(-C-C(-O)-C(-N-C(-O-C(-C)(-C)-C)=O)-C-c1:c:c:c:c:c:1)-C(-N-C(-C-C(-C)-C)-C(-N-C(-C(-C)-C)-C(-O-C)=O)=O)=O
## Total: 700/1610.5s (0.4/s) Complete: 673/800.5s (0.8/s) Incomplete: 0/0.0s Fail: 27 Kill: 0
#   query=CHEMBL1489334 num hits=2 minimum score=0.97 
#  Using CHEMBL1489334 CHEMBL1898576
701 . 1 14 16 0.13 N1-c2:n:c3:c:c:c(-C):c:c:3:n:2-C-C-C-1
#   query=CHEMBL1418465 num hits=2 minimum score=0.88 
#  Using CHEMBL1418465 CHEMBL1458334
702 . 1 27 29 0.26 S(-N1-C-C-C-C-1)(-c1:c:c:c:c(-N-C(-C=C-c2:c:c:c:c(-O-C):c:2)=O):c:1)(=O)=O
#   query=CHEMBL1765345 num hits=2 minimum score=0.88 
#  Using CHEMBL1765345 CHEMBL326115
703 . 1 43 44 0.31 P(-O)(-O)(-C(-F)(-F)-c1:c:c:c(-C-C(-N-C(-C(-N-C(-C-c2:c:c:c(-C(-P(-O)(-O)=O)(-F)-F):c:c:2)=O)-C-C(-O)=O)=O)-C(-N)=O):c:c:1)=O
#   query=CHEMBL430230 num hits=2 minimum score=0.97 
#  Using CHEMBL430230 CHEMBL261447
704 . 1 29 32 0.43 O=C(-N-c1:n:c(-c2:c:c:c:c:c:2):c(-C#N):c(-c2:c:c:c:c:c:2):n:1)-c1:c:c:c:c:c:1
#   query=CHEMBL331711 num hits=2 minimum score=0.93 
#  Using CHEMBL331711 CHEMBL122952
705 . 1 24 26 0.25 O-C(-C-n1:c2:c(-O):n:c(-N):n:c:2:n:c:1)-C-N-C(-c1:c:c:c:c:c:1)=O
#   query=CHEMBL282195 num hits=2 minimum score=0.98 
#  Using CHEMBL282195 CHEMBL282376
706 . 1 26 29 0.93 O=C1-N(-C-C)-C2-C-C-C-C-C-2-N-1-C1-C-C-N(-C2-C-C-C(-C-C)-C-C-2)-C-C-1
#   query=CHEMBL1702304 num hits=2 minimum score=0.95 
#  Using CHEMBL1702304 CHEMBL1315553
707 . 1 28 31 0.49 Cl-c1:c:c:c:c:c:1-c1:n:o:c(-C):c:1-C(-O-C-c1:n:n:c(-c2:c:c:c:c:c:2):o:1)=O
#   query=CHEMBL370958 num hits=2 minimum score=0.98 
#  Using CHEMBL370958 CHEMBL373121
708 . 1 28 30 0.51 Cl-c1:c:c:c(-O-C-C):c(-c2:c3:c:c(-C(-F)(-F)-F):c:c:c:3:n:c(-O):c:2-C-C-O):c:1
#   query=CHEMBL1543538 num hits=2 minimum score=0.92 
#  Using CHEMBL1543538 CHEMBL1303312
709 . 1 15 16 0.06 S1-C-C-C-N=C-1-N-c1:c:c:c:c(-C):c:1-C
#   query=CHEMBL611900 num hits=2 minimum score=0.99 
#  Using CHEMBL611900 CHEMBL1807854
710 . 1 25 28 0.56 O1-C(-C)-C(-O)-C(-O)-C-1-n1:c:n:c2:c(-N):n:c(-O-c3:c:c:c:c:c:3):n:c:1:2
#   query=CHEMBL1717666 num hits=2 minimum score=0.97 
#  Using CHEMBL1717666 CHEMBL1444705
711 . 1 32 35 0.48 S1-C-C(-N(-C-C-N-C(-C-S-c2:n:n:c(-c3:c:c:c:c:c:3):n:2-c2:c:c:c(-C):c:c:2)=O)-C-1=O)=O
#   query=CHEMBL267853 num hits=2 minimum score=0.83 
#  Using CHEMBL267853 CHEMBL1578139
712 . 1 22 24 0.21 N1(-C-c2:n:c(:n:c:c:c):n:c:2)-C-C-N(-c2:c:c:c:c:c:2)-C-C-1
#   query=CHEMBL167462 num hits=2 minimum score=0.99 
#  Using CHEMBL167462 CHEMBL407508
713 F -1 -1 -1 30.00 -
#   query=CHEMBL533358 num hits=2 minimum score=0.97 
#  Using CHEMBL533358 CHEMBL528945
714 . 1 27 30 0.50 O(-C)-c1:c:c:c(-N-C(-N-C2-C-C-N(-c3:c:c:n:c4:c:c:c:c:c:4:3)-C-2)=O):c:c:1
#   query=CHEMBL343334 num hits=2 minimum score=0.96 
#  Using CHEMBL343334 CHEMBL138756
715 . 1 25 27 0.36 F-c1:c:c:c(-C(-N-C2-c3:c:c(-C=O):c:c:c:3-O-C(-C)(-C)-C-2-O)=O):c:c:1
#   query=CHEMBL1378900 num hits=2 minimum score=0.89 
#  Using CHEMBL1378900 CHEMBL1601968
716 . 1 25 27 0.53 O-c1:n:c2:c:c:c:c:c:2:c(-C(-N-c2:c:c:c:c:c:2-N(-C-C)-C-C)=O):c:1
#   query=CHEMBL1486163 num hits=2 minimum score=0.97 
#  Using CHEMBL1486163 CHEMBL1501398
717 . 1 25 28 0.63 S1-c2:c:c:c:c:c:2-C(-N-c2:c:c:c(-O-C-C):c:c:2)-c2:c:c:c:c:c:2-C-1
#   query=CHEMBL1609180 num hits=2 minimum score=0.84 
#  Using CHEMBL1609180 CHEMBL568348
718 . 1 16 17 0.08 O(-C)-c1:c:c:c:c2:c:c(-C(-O)=O):c(:o:c:2:1)=O
#   query=CHEMBL58506 num hits=2 minimum score=0.97 
#  Using CHEMBL58506 CHEMBL59279
719 . 1 21 23 0.39 S-c1:n:c2:c:c:c(-C):c3-C-N(-C-C=C(-C)-C)-C(-C)-C-n:1:c:3:2
#   query=CHEMBL551602 num hits=2 minimum score=0.99 
#  Using CHEMBL551602 CHEMBL550516
720 . 1 21 23 0.28 O-n1:c2-c(:n:c(:n(-C):c:2=O)=O):n(-C-C):n:c:1-c1:n:c:c:c:1
#   query=CHEMBL539222 num hits=2 minimum score=0.97 
#  Using CHEMBL539222 CHEMBL1645594
721 F -1 -1 -1 30.00 -
#   query=CHEMBL1886628 num hits=2 minimum score=0.95 
#  Using CHEMBL1886628 CHEMBL1904416
722 . 1 22 24 0.21 N1(-C-C-C(-C(-N-c2:c:c:c:c:c:2)=O)-C-C-1)-C(-c1:o:c:c:c:1)=O
#   query=CHEMBL254850 num hits=2 minimum score=0.97 
#  Using CHEMBL254850 CHEMBL252765
723 . 1 18 20 0.20 S(-C)-c1:c:c:c2:n:c(-c3:c:c:c(-N):c:c:3):c:n:2:c:1
#   query=CHEMBL433106 num hits=2 minimum score=0.95 
#  Using CHEMBL433106 CHEMBL70686
724 . 1 41 44 2.24 N(-C)(-C(-c1:c:c(-C):c:c(-C):c:1)=O)-C(-C-c1:c:c:c(-c(:o):c:c):c:c:1)-C(-N-C(-C-c1:c2:c:c:c:c:c:2:n:c:1)-C(-O)=O)=O
#   query=CHEMBL1438004 num hits=2 minimum score=0.92 
#  Using CHEMBL1438004 CHEMBL1365816
725 . 1 20 21 0.07 O=C(-N-c1:s:c:c:n:1)-C-S-c1:n:n:c(-C-C-C-C):n:1-C
## Total: 725/1680.6s (0.4/s) Complete: 696/810.6s (0.9/s) Incomplete: 0/0.0s Fail: 29 Kill: 0
#   query=CHEMBL1872500 num hits=2 minimum score=0.97 
#  Using CHEMBL1872500 CHEMBL1905786
726 . 1 24 27 0.63 S-c1:n:c2-C-C(-O-C(-c3:c:c:c:c:c:3)-c:2:c(-O):n:1)-C1-C-C-C-C-C-1
#   query=CHEMBL111976 num hits=2 minimum score=0.93 
#  Using CHEMBL111976 CHEMBL113315
727 . 1 23 24 0.15 N(-C-C(-O)=O)(-C(-c1:c:c:c:c(-C):c:1-S-C(-C)=O)=O)-C1-C-C-C-C-1
#   query=CHEMBL1322576 num hits=2 minimum score=0.97 
#  Using CHEMBL1322576 CHEMBL1304025
728 . 1 26 29 0.60 N1(-C-c2:c:c:c:c:c:2-C-C-1-C(-N-c1:c:c:c:c:c:1)=O)-C(-c1:o:c:c:c:1)=O
#   query=CHEMBL293291 num hits=2 minimum score=0.98 
#  Using CHEMBL293291 CHEMBL293070
729 . 1 25 27 0.30 O=C(-N-C1-C-C-N(-C-C-C-C)-C-C-1)-c1:n:n(-C(-C)-C):c2:c:c:c:c:c:2:1
#   query=CHEMBL81672 num hits=2 minimum score=0.97 
#  Using CHEMBL81672 CHEMBL80102
730 . 1 33 34 0.18 N(-C(-C)-C(-O)=O)-C(-C-C-c1:c:c:c:c(-O):c:1)-C(-N-C(-C-C(-C)-C)-C(-N-c1:c:c:c:c:c:1)=O)=O
#   query=CHEMBL586510 num hits=2 minimum score=0.96 
#  Using CHEMBL586510 CHEMBL548124
731 . 1 27 30 1.02 Cl-c1:c:c:c(-N-c2:c:c:n:c3:c:c(-c4:o:c(-C-N-C):c:c:4):c:c:c:3:2):c(-F):c:1
#   query=CHEMBL1475601 num hits=2 minimum score=0.92 
#  Using CHEMBL1475601 CHEMBL1864492
732 . 1 25 27 0.28 N1(-c2:c:c:c:c:c:2-C-C-C-1)-C(-C-O-C(-C-c1:c:c:c(-O-C):c:c:1)=O)=O
#   query=CHEMBL1381565 num hits=2 minimum score=0.80 
#  Using CHEMBL1381565 CHEMBL1482026
733 . 1 16 16 0.02 N(-O)(-c1:c:c:c:c(-C(-C=C-N(-C)-C)=O):c:1)=O
#   query=CHEMBL355673 num hits=2 minimum score=0.98 
#  Using CHEMBL355673 CHEMBL170597
734 . 1 19 19 0.13 N1(-C-C(-S-C)(-S-C-C)-C-C-1-C(-O)=O)-C(-C(-C)-C-S)=O
#   query=CHEMBL552449 num hits=2 minimum score=0.99 
#  Using CHEMBL552449 CHEMBL560443
735 . 1 26 28 0.31 O(-c1:c:c:c:c2:c(-N-C-C-c3:c:c:c(-C(-C)(-C)-C):c:c:3):n:c:n:c:2:1)-C-C
#   query=CHEMBL314387 num hits=2 minimum score=0.99 
#  Using CHEMBL314387 CHEMBL85576
736 . 1 34 36 0.53 Cl-c1:c:c:c(-c2:c(-C-C):n:c(-N):n:c:2-N):c:c:1-N=N-N(-C-c1:c:c:c:c:c:1)-C-C-O-C(-C-C)=O
#   query=CHEMBL504080 num hits=2 minimum score=0.93 
#  Using CHEMBL504080 CHEMBL500847
737 F -1 -1 -1 30.00 -
#   query=CHEMBL1511903 num hits=2 minimum score=0.87 
#  Using CHEMBL1511903 CHEMBL1353723
738 . 1 23 26 0.21 S(-c1:n:c2:c:c:c:c:c:2:n:1)-C-C(-N-c1:c:c:c2-C-C-C-c:2:c:1)=O
#   query=CHEMBL1887552 num hits=2 minimum score=0.99 
#  Using CHEMBL1887552 CHEMBL1879948
739 . 1 24 25 0.66 N(-C-C)(-C(-C-C-C)=O)-C1-C-C(-C-C)-C(-C(-C-c2:c:c:c:c:c:2)-C-1)=O
#   query=CHEMBL1570953 num hits=2 minimum score=0.89 
#  Using CHEMBL1570953 CHEMBL1518597
740 . 1 17 17 0.03 O1-C-C-N(-C-C-N-C(-C(-C-C)-C-C-C)=O)-C-C-1
#   query=CHEMBL256491 num hits=2 minimum score=0.95 
#  Using CHEMBL256491 CHEMBL408907
741 . 1 23 25 0.33 O1-c2:c:c:c(-F):c:c:2-C(-C#C-c2:c:c:c:c:c:2)-C(-C(-F)(-C)-C)-C-1
#   query=CHEMBL181203 num hits=2 minimum score=0.98 
#  Using CHEMBL181203 CHEMBL426425
742 . 1 18 19 0.22 O=C(-N-C-C-C)-c1:c:c:c(-c2:c:c:c:c:c:2):c:c:1
#   query=CHEMBL1444509 num hits=2 minimum score=0.92 
#  Using CHEMBL1444509 CHEMBL1606987
743 . 1 26 27 0.07 N(-C(-C)=O)-C(-C(-N-c1:c:c:c:c:c:1)=O)-C(-N-C-c1:c:c:c(-O-C):c:c:1)=O
#   query=CHEMBL71014 num hits=2 minimum score=0.98 
#  Using CHEMBL71014 CHEMBL70639
744 . 1 27 28 0.09 N(-O)-C(-C-C(-O-C-C)-C(-N-C(-C-c1:c2:c:c:c:c:c:2:n:c:1)-C(-N-C)=O)=O)=O
#   query=CHEMBL406096 num hits=2 minimum score=1.00 
#  Using CHEMBL406096 CHEMBL285210
745 . 1 34 38 14.22 Cl-C-C1-c2:c3:c(:n:c(-C(-F)(-F)-F):c:3-C(-O-C)=O):c(-O):c:c:2-N(-C(-c2:n:c3:c:c:c:c:c:3:c:2)=O)-C-1
#   query=CHEMBL593872 num hits=2 minimum score=0.98 
#  Using CHEMBL593872 CHEMBL609004
746 . 1 21 22 0.05 s1:c:c:c:c:1-C1-C(-C(-O-C)=O)=C(-N-C(-C)=C-1-C(-O-C)=O)-C
#   query=CHEMBL304837 num hits=2 minimum score=1.00 
#  Using CHEMBL304088 CHEMBL304837
747 . 1 28 31 0.47 S1-C(-C-O-C(-c2:c:c:c3:c:c:c:c:c:3:c:2)=O)=C(-N2-C(-C(-C(-O)-C)-C-1-2)=O)-C(-O)=O
#   query=CHEMBL607523 num hits=2 minimum score=0.97 
#  Using CHEMBL607523 CHEMBL607521
748 . 1 26 28 0.26 Br-c1:c:c:c(-C2(-O)-C-C-N(-C=C-C(-c3:c:c:c(-O):c:c:3-O)=O)-C-C-2):c:c:1
#   query=CHEMBL571233 num hits=2 minimum score=0.93 
#  Using CHEMBL571233 CHEMBL1406261
749 . 1 25 27 0.33 N1(-C-C-C(-C(-c2:c:c:c:c:c:2)=O)-C-C-1)-C(-c1:c:c:c:c:c:1-C(-O)=O)=O
#   query=CHEMBL1602988 num hits=2 minimum score=0.87 
#  Using CHEMBL1602988 CHEMBL1301929
750 . 1 22 24 0.15 N(-c1:c:c:c:c:c:1-O-C)-C(-C-O-c1:c:c:c2-O-C-O-c:2:c:1)=O
## Total: 750/1731.9s (0.4/s) Complete: 720/831.9s (0.9/s) Incomplete: 0/0.0s Fail: 30 Kill: 0
#   query=CHEMBL122282 num hits=2 minimum score=0.50 
#  Using CHEMBL122282 CHEMBL1766834
751 . 1 9 8 0.01 N(-C)(-C(-C)=O)-C(-N-C)=O
#   query=CHEMBL144955 num hits=2 minimum score=0.89 
#  Using CHEMBL144955 CHEMBL145540
752 . 1 13 14 0.04 n1:c2:c(:c:c:c:c:2-C):c(:o:c:1-C)=O
#   query=CHEMBL501751 num hits=2 minimum score=0.95 
#  Using CHEMBL501751 CHEMBL497739
753 . 1 32 36 3.56 O=C1-N-c2:c:c(-N):c:c:c:2-C-1=C(-N-c1:c:c:c(-C-N2-C-C-C-C-C-2):c:c:1)-c1:c:c:c:c:c:1
#   query=CHEMBL1240606 num hits=2 minimum score=0.94 
#  Using CHEMBL1240606 CHEMBL1240605
754 F -1 -1 -1 30.00 -
#   query=CHEMBL351785 num hits=2 minimum score=0.94 
#  Using CHEMBL351785 CHEMBL177661
755 . 1 23 25 0.23 N(-O)(-C)-C(-C(-c1:c:c:c:c:c:1)=C-c1:c:c:c2:c:c:c:c:c:2:c:1)=O
#   query=CHEMBL1864290 num hits=2 minimum score=0.86 
#  Using CHEMBL1864290 CHEMBL1508599
756 . 1 18 20 0.20 S1-C-C2-N(-C(-C-N(-C-c3:c:c:c:c:c:3)-C-2=O)=O)-C-1
#   query=CHEMBL1644999 num hits=2 minimum score=0.97 
#  Using CHEMBL1644999 CHEMBL1644998
757 . 1 26 31 15.91 N12-C-c3:c4:c:c5-O-C-O-c:5:c:c:4:c4:c:c(-O):c:c:c:4:c:3-C(-O)-C-2-C-C-C-1
#   query=CHEMBL122855 num hits=2 minimum score=1.00 
#  Using CHEMBL122855 CHEMBL123208
758 F -1 -1 -1 30.00 -
#   query=CHEMBL1364892 num hits=2 minimum score=0.92 
#  Using CHEMBL1364892 CHEMBL1545974
759 . 1 30 33 1.12 o1:n:c(-C(-N2-C-C-C-C(-N3-C-C-N(-c4:c:c:c:c(-C(-F)(-F)-F):c:4)-C-C-3)-C-2)=O):c:c:1-C
#   query=CHEMBL558092 num hits=2 minimum score=0.63 
#  Using CHEMBL558092 CHEMBL271578
760 . 1 13 13 0.02 N(-C-C)-C(-N-c1:c:c:c(-C):c:c:1)=N
#   query=CHEMBL49017 num hits=2 minimum score=0.95 
#  Using CHEMBL49017 CHEMBL49503
761 . 1 25 28 0.59 n1:c(-c2:c:c:c(-C(-O)=O):c:c:2-F):c:c:c:1-c1:o:c2:c(-Cl):c:c:c:c:2:c:1
#   query=CHEMBL525768 num hits=2 minimum score=0.67 
#  Using CHEMBL525768 CHEMBL397738
762 . 1 17 17 0.05 S(-N-c1:c:c:c(-C(-C)-C):c:c:1)(-C(-F)(-F)-F)(=O)=O
#   query=CHEMBL1270393 num hits=2 minimum score=0.99 
#  Using CHEMBL1270393 CHEMBL1270586
763 . 1 28 30 0.33 n1(-C-c2:c:c:c:c:c:2-C):c:c(-C(-C=C(-O)-C(-O-C-C)=O)=O):c2:c(-O):c:c:c:c:1:2
#   query=CHEMBL1875140 num hits=2 minimum score=1.00 
#  Using CHEMBL1875140 CHEMBL1373782
764 . 1 13 12 0.01 O-C(-C-C-C-C-C)-C-C-C-C(-O)=O
#   query=CHEMBL1508747 num hits=2 minimum score=0.79 
#  Using CHEMBL1508747 CHEMBL1378951
765 . 1 15 15 0.01 N(-c1:c:c:c:c:c:1)-C(-C-C-S-C(-C)=O)=O
#   query=CHEMBL549802 num hits=2 minimum score=0.93 
#  Using CHEMBL549802 CHEMBL562014
766 . 1 26 28 0.25 n1:n:c(-c2:c:c:c(-O-C):c(-O-C):c:2):o:c:1-C-C-C(-c1:c:c:c(-C):c:c:1)=O
#   query=CHEMBL1736605 num hits=2 minimum score=0.97 
#  Using CHEMBL1736605 CHEMBL1457440
767 . 1 24 26 0.25 O=C1-N-C2(-C-C-C-C-C-C-C-2)-C(-N-1-C-C(-N-c1:c:c:c:c:c:1)=O)=O
#   query=CHEMBL120905 num hits=2 minimum score=0.98 
#  Using CHEMBL120905 CHEMBL121255
768 . 1 43 47 3.71 N(-O)(-c1:c:c:c(-c2:o:c(-C=C-C(-N-c3:c:c:c(-N-C(-C-c4:c:c:c:c:c:4)=O):c(-C(-c4:c:c:c:c:c:4)=O):c:3)=O):c:c:2):c:c:1)=O
#   query=CHEMBL1473416 num hits=2 minimum score=0.91 
#  Using CHEMBL1473416 CHEMBL1874417
769 . 1 18 20 0.24 N(-c1:c:c:c:c:c:1-C)-c1:n2:c:n:n:c:2:n:c(-C):c:1
#   query=CHEMBL1420723 num hits=2 minimum score=0.93 
#  Using CHEMBL1420723 CHEMBL1545731
770 . 1 28 31 0.51 S(-c1:n:n:c(-C-c2:c:c:c:c:c:2):n:1-N)-C-C(-N1-c2:c:c:c:c:c:2-N-C(-C-1)=O)=O
#   query=CHEMBL106893 num hits=2 minimum score=0.93 
#  Using CHEMBL106893 CHEMBL322164
771 . 1 16 17 0.04 S(-C)-c1:s:c(-C(-O)=O):c(-c2:c:c:c:c:c:2):c:1
#   query=CHEMBL1571413 num hits=2 minimum score=0.97 
#  Using CHEMBL1571413 CHEMBL1324928
772 . 1 28 30 0.65 N(-C-C)(-C-C)-C(-C-O-c1:c:c:c2-O-C3(-C-C-N(-C(-C)=O)-C-C-3)-C-C(-c:2:c:1)=O)=O
#   query=CHEMBL425111 num hits=2 minimum score=0.99 
#  Using CHEMBL425111 CHEMBL517110
773 . 1 31 34 0.79 N1-C(-c2:c(-O):c3-O-C-O-c:3:c:c:2-C2-C-1-C(-O-C(-C)=O)-C(-O-C(-C)=O)-C(-O-C(-C)=O)-C=2)=O
#   query=CHEMBL1471273 num hits=2 minimum score=0.96 
#  Using CHEMBL1471273 CHEMBL1393508
774 . 1 21 23 0.15 S(-c1:n:n2:c(-c3:c:c:c:c:c:3):n:n:c:2:c:c:1)-C-C(-O-C)=O
#   query=CHEMBL458803 num hits=2 minimum score=0.99 
#  Using CHEMBL458803 CHEMBL458966
775 . 1 23 24 0.16 S(-N-C(-C-C-C(-O)=O)-C(-O)=O)(-c1:c:c:c2:c:c:c:c:c:2:c:1)(=O)=O
## Total: 775/1820.7s (0.4/s) Complete: 743/860.7s (0.9/s) Incomplete: 0/0.0s Fail: 32 Kill: 0
#   query=CHEMBL489192 num hits=2 minimum score=0.92 
#  Using CHEMBL489192 CHEMBL522789
776 . 1 35 38 1.85 O=C(-N(-C)-C-c1:c:c:c(-c(:n):n:c):c:c:1)-C-N-C(-c1:n:c2:c:c:c:c:c:2:n:1-C-c1:c:c:c:c:c:1)=O
#   query=CHEMBL579611 num hits=2 minimum score=0.98 
#  Using CHEMBL579611 CHEMBL527472
777 . 1 20 21 0.18 N1(-c2:c:c:c(-C(-C)-C-C):c:c:2)-C(-N)=N-C(-N)=N-C-1(-C)-C
#   query=CHEMBL525542 num hits=2 minimum score=0.87 
#  Using CHEMBL525542 CHEMBL525182
778 . 1 21 23 0.19 O=C1-N-N=C(-C-C-c2:c:c:c(-c3:c:c:c:c:c:3):c:c:2)-C-C-1
#   query=CHEMBL1533672 num hits=2 minimum score=0.87 
#  Using CHEMBL1533672 CHEMBL1409756
779 . 1 20 21 0.05 N(-O-C(-C)-c1:o:n:c(-c2:c(-C):c:c(-C):c:c:2-C):c:1)=C-C
#   query=CHEMBL154693 num hits=2 minimum score=0.91 
#  Using CHEMBL154693 CHEMBL1368938
780 . 1 14 15 0.04 O-C(-C=C)-c1:c:c:c2:c:c:c:c:c:2:c:1
#   query=CHEMBL287452 num hits=2 minimum score=0.76 
#  Using CHEMBL287452 CHEMBL543957
781 . 1 15 15 0.03 N(-C-C-C)-C-C(-O)-C-O-c1:c:c:c:c:c:1
#   query=CHEMBL1509597 num hits=2 minimum score=0.93 
#  Using CHEMBL1509597 CHEMBL1385271
782 . 1 26 28 0.24 Cl-c1:c:c:c:c:c:1-C(-N-c1:c:c:c(-N-C(-c2:o:c:c:c:2)=O):c:c:1-O-C)=O
#   query=CHEMBL208899 num hits=2 minimum score=0.91 
#  Using CHEMBL208899 CHEMBL208633
783 . 1 24 26 0.34 O=C(-N-c1:n(-c2:c:c:c:c:c:2):n:c(-c2:c:c:c:c:c:2):c:1)-c(:c):c:c
#   query=CHEMBL128825 num hits=2 minimum score=0.91 
#  Using CHEMBL128825 CHEMBL262515
784 . 1 30 32 0.32 O=C(-N-C-C)-c1:c:c(-N-C(-c2:c:c:c:c:c:2)=O):c:c(-N-C(-c2:c:c:c:c(-N):c:2)=O):c:1
#   query=CHEMBL394310 num hits=2 minimum score=1.00 
#  Using CHEMBL394310 CHEMBL429293
785 . 1 34 38 1.72 N1(-c2:c:c:c(-O-C-C-N3-C-C-C-C-3):c(-O-C):c:2)-C-C-N(-c2:c:c:c(-c3:c:c:c:c:c:3):c:c:2)-C-1=O
#   query=CHEMBL1223796 num hits=2 minimum score=0.92 
#  Using CHEMBL1223796 CHEMBL517831
786 . 1 17 18 0.09 n1:n:c:c(-c2:c:c(-O-C):c(-O-C):c(-O-C):c:2):n:1
#   query=CHEMBL1160984 num hits=2 minimum score=0.91 
#  Using CHEMBL1160984 CHEMBL1160988
787 . 1 27 28 0.14 n1(-C2-C-C(-C(-O-P(-O)(-O-P(-O)(-O-P(-O)(-O)=O)=O)=O)-O-2)-O):c:c:c(:n:c:1=O)=O
#   query=CHEMBL1389623 num hits=2 minimum score=0.96 
#  Using CHEMBL1389623 CHEMBL1451694
788 . 1 25 27 0.15 S(-N(-C)-c1:c:c:c:c:c:1)(-c1:c:c:c(-C(-N-c2:s:c:c:n:2)=O):c:c:1)(=O)=O
#   query=CHEMBL1221988 num hits=2 minimum score=0.93 
#  Using CHEMBL1221988 CHEMBL1221987
789 . 1 25 26 0.08 P(-O-c1:c:c:c:c:c:1)(-O-c1:c:c:c:c:c:1)(-C-C(-C(-C)-C(-O)-C-C)=O)=O
#   query=CHEMBL71921 num hits=2 minimum score=1.00 
#  Using CHEMBL71921 CHEMBL71336
790 . 1 24 25 0.20 O=C1-C(-C)=C(-C)-C(-C(-C)=C-1-C(-c1:c:c:c:c:c:1)-C-C-C-C-C-C)=O
#   query=CHEMBL50628 num hits=2 minimum score=0.98 
#  Using CHEMBL50628 CHEMBL50193
791 . 1 16 17 0.04 N1-C-C-C-C-1-C(-c1:c:c:c:c:c:1)-C(-O-C)=O
#   query=CHEMBL1710818 num hits=2 minimum score=0.98 
#  Using CHEMBL1710818 CHEMBL1327863
792 . 1 23 26 0.47 Cl-c1:c:c:c(-n2:c:c(-c3:c:c:c:c:c:3):n3-C-C-C-C-C-c:3:2):c:c:1
#   query=CHEMBL26768 num hits=2 minimum score=1.00 
#  Using CHEMBL26768 CHEMBL279719
793 F -1 -1 -1 30.00 -
#   query=CHEMBL509962 num hits=2 minimum score=0.89 
#  Using CHEMBL509962 CHEMBL466757
794 . 1 16 18 0.14 n1:c2:c:c:c(-C):c:c:2:c:c:1-c1:c:c:c:c:c:1
#   query=CHEMBL50021 num hits=2 minimum score=0.90 
#  Using CHEMBL50021 CHEMBL296586
795 . 1 19 22 0.41 Br-c1:c:c:c2:n:c3-c4:c:c:c:c:c:4-N-C-C-c:3:c:2:c:1
#   query=CHEMBL246851 num hits=2 minimum score=0.98 
#  Using CHEMBL246851 CHEMBL392992
796 . 1 32 36 2.76 N1(-C-c2:c:c:c(-O-C):c3:o:c(-c4:c:c:c:c:c:4):c:c:3:2)-C-c2:c:c(-O-C):c(-O-C):c:c:2-C-C-1
#   query=CHEMBL1736486 num hits=2 minimum score=0.90 
#  Using CHEMBL1736486 CHEMBL1520013
797 . 1 21 21 0.08 N(-C-C-C)(-C-C-C)-C(-C-N-C(-c1:c:c:c(-O-C):c:c:1)=O)=O
#   query=CHEMBL1350475 num hits=2 minimum score=0.96 
#  Using CHEMBL1350475 CHEMBL1509525
798 . 1 24 26 0.16 s1:c2:c:c(-N-C(-C)=O):c:c:c:2:n:c:1-N-C(-C-O-c1:c:c:c:c:c:1)=O
#   query=CHEMBL1606834 num hits=2 minimum score=1.00 
#  Using CHEMBL1606834 CHEMBL1460379
799 . 1 22 24 0.26 O=C(-N-N=C-c1:c:c:c:c:c:1)-c1:n:c2:c:c:c(-Cl):c:c:2:c:1-C
#   query=CHEMBL1707107 num hits=2 minimum score=0.97 
#  Using CHEMBL1707107 CHEMBL1426330
800 . 1 20 22 0.15 o1:n:c(-C(-N-c2:c:c:c:n:c:2)=O):c:c:1-c1:c:c:c:c:c:1
## Total: 800/1860.8s (0.4/s) Complete: 767/870.8s (0.9/s) Incomplete: 0/0.0s Fail: 33 Kill: 0
#   query=CHEMBL309222 num hits=2 minimum score=0.92 
#  Using CHEMBL309222 CHEMBL81003
801 . 1 32 34 0.26 Br-c1:c:c:c:c:c:1-C(-N-C(-C-c1:c:c:c(-N-C(-c2:c(-Cl):c:c:c:c:2-Cl)=O):c:c:1)-C(-O)=O)=O
#   query=CHEMBL1516937 num hits=2 minimum score=0.92 
#  Using CHEMBL1516937 CHEMBL1872577
802 . 1 21 23 0.14 n1(-C-C(-O)-C-O-c2:c:c:c:c:c:2):c2:c:c:c:c:c:2:n:c:1-C
#   query=CHEMBL160308 num hits=2 minimum score=0.98 
#  Using CHEMBL160308 CHEMBL274643
803 . 1 17 19 0.21 O-C1-C(-n2:c:c:c3:c(-N):n:c:n:c:2:3)-C-C-C-1-O
#   query=CHEMBL420651 num hits=2 minimum score=0.96 
#  Using CHEMBL420651 CHEMBL317227
804 . 1 27 29 0.48 N(-c1:c:c:c:c(-C(-O-C)=O):c:1)-C(-c1:n:c2-C(-C)(-C)-C-C-C(-C)(-C)-c:2:n:c:1)=O
#   query=CHEMBL185052 num hits=2 minimum score=0.92 
#  Using CHEMBL185052 CHEMBL363329
805 . 1 27 28 0.14 N(-C-C-c1:c:c:c(-O-C-C-C-C):c:c:1)-C-C(-O)-c1:c:c:c(-O):c(-N-C=O):c:1
#   query=CHEMBL1717831 num hits=2 minimum score=1.00 
#  Using CHEMBL1717831 CHEMBL1722262
806 F -1 -1 -1 30.00 -
#   query=CHEMBL461535 num hits=2 minimum score=0.89 
#  Using CHEMBL461535 CHEMBL462417
807 . 1 22 23 0.26 Cl-c1:c:c:c2:n:c(-N-C-C-C(-C)-C-C-N-C):n:c(-N-C):c:2:c:1
#   query=CHEMBL235342 num hits=2 minimum score=0.93 
#  Using CHEMBL235342 CHEMBL235562
808 . 1 21 23 0.28 F-C(-F)(-F)-C1-C-C2(-N(-N=1)-C(-N)=N-C-2=N-c1:c:c:c:c:c:1)-C
#   query=CHEMBL22989 num hits=2 minimum score=0.88 
#  Using CHEMBL22989 CHEMBL283153
809 . 1 16 18 0.14 n1(-C):n:c(-c2:n:c3:c:c:c:c:c:3:o:2):o:c:1=O
#   query=CHEMBL227099 num hits=2 minimum score=0.99 
#  Using CHEMBL227099 CHEMBL227100
810 . 1 29 32 1.11 O(-c1:c:c:c:c2:c:c:c(-N-C):n:c:2:1)-c1:n:c:n:c(-c2:c:c:c(-C(-F)(-F)-F):c:c:2):c:1
#   query=CHEMBL1299202 num hits=2 minimum score=0.91 
#  Using CHEMBL1299202 CHEMBL1369616
811 . 1 27 29 0.16 s1:c(-C(-N(-C)-C)=O):c(-C):n:c:1-N-C(-C-N1-C-C-N(-c2:c:c:c:c:c:2)-C-C-1)=O
#   query=CHEMBL1440417 num hits=2 minimum score=0.99 
#  Using CHEMBL1440417 CHEMBL1423862
812 . 1 26 28 0.28 S1(-C-C2-N(-C-C-c3:c:c:c(-O-C):c(-O-C):c:3)-C(-S-C-2-C-1)=N-C(-C)=O)(=O)=O
#   query=CHEMBL1096738 num hits=2 minimum score=0.92 
#  Using CHEMBL1096738 CHEMBL1096661
813 . 1 19 19 0.04 Br-c1:c:c:c(-N-C(-C-C-C-C-C(-S)-C-C-S)=O):n:c:1
#   query=CHEMBL288108 num hits=2 minimum score=0.91 
#  Using CHEMBL288108 CHEMBL296189
814 . 1 22 24 0.33 O=C(-N-c1:c:c:c:n:c:1)-N1-c2:c:c(-C(-F)(-F)-F):c:c:c:2-C-C-1
#   query=CHEMBL1318412 num hits=2 minimum score=0.75 
#  Using CHEMBL1318412 CHEMBL1510600
815 . 1 16 17 0.11 O-N(-c1:c:c:c(-N-C-C):c2:c:c:n:c:c:2:1)=O
#   query=CHEMBL445392 num hits=2 minimum score=0.95 
#  Using CHEMBL445392 CHEMBL68641
816 . 1 29 33 7.36 O=C(-c1:c:c:c:c2:c:c:c:c:c:2:1)-c1:c2:c:c:c:c:c:2:n(-C-C2-N(-C)-C-C-C-C-2):c:1
#   query=CHEMBL1438248 num hits=2 minimum score=0.98 
#  Using CHEMBL1438248 CHEMBL1773276
817 . 1 30 33 0.67 S(-c1:c2:c:c:c:c:c:2:n(-C-c2:c:c:c:c(-Cl):c:2):c:1)(-C-C(-N-c1:n:o:c(-C):c:1)=O)(=O)=O
#   query=CHEMBL1277061 num hits=2 minimum score=0.96 
#  Using CHEMBL1277061 CHEMBL1277149
818 . 1 24 26 0.29 O(-c1:c:c2:n(-C(-C)-C):c:n:c:2:c(-N-C-c2:c:c:c:c:c:2):c:1)-C-C-C
#   query=CHEMBL593041 num hits=2 minimum score=0.82 
#  Using CHEMBL593041 CHEMBL603625
819 . 1 24 26 0.22 O(-c1:c:c:c:c:c:1-C=C-C(-O)=O)-C-C-c1:c:c:c2:c:c:c:c:c:2:c:1
#   query=CHEMBL352994 num hits=2 minimum score=0.90 
#  Using CHEMBL352994 CHEMBL167029
820 . 1 21 23 0.22 N1(-C-C)-C-C-C-C-1-N-c1:n:n:c(-c2:c:c:c:c:c:2):c(-C):c:1
#   query=CHEMBL454871 num hits=2 minimum score=0.98 
#  Using CHEMBL454871 CHEMBL506830
821 . 1 46 47 0.26 N(-O)(-c1:c:c(-C-C(-N-C(-C(-N-C(-C(-N-C(-C-N-C(-C-N-C(-c2:c:c:c:c:c:2-N)=O)=O)=O)-C(-O)-C)=O)-C-C)=O)-C(-N)=O):c:c:c:1-O)=O
#   query=CHEMBL1412015 num hits=2 minimum score=0.92 
#  Using CHEMBL1412015 CHEMBL1525161
822 . 1 20 22 0.30 O=C1-c2:c:c:c:c:c:2-C(-c2:c:c:c(-C(-C)(-C)-C):c:c-1:2)=O
#   query=CHEMBL1505190 num hits=2 minimum score=0.91 
#  Using CHEMBL1505190 CHEMBL1579946
823 . 1 18 18 0.03 S-C(-N-N=C(-C)-c1:c:c:c(-C(-C)(-C)-C):c:c:1)=N-C
#   query=CHEMBL1423438 num hits=2 minimum score=0.99 
#  Using CHEMBL1423438 CHEMBL1374043
824 . 1 22 24 0.51 N(-C-C)(-C-C)-C(-c1:n:o:c2-c3:c:c:c(-O-C):c:c:3-C-C-c:2:1)=O
#   query=CHEMBL1872426 num hits=2 minimum score=0.87 
#  Using CHEMBL1872426 CHEMBL170902
825 . 1 16 17 0.04 n1:c:c:c(-C=C-c2:c:c:c(-Cl):c(-Cl):c:2):c:c:1
## Total: 825/1904.6s (0.4/s) Complete: 791/884.6s (0.9/s) Incomplete: 0/0.0s Fail: 34 Kill: 0
#   query=CHEMBL395055 num hits=2 minimum score=0.87 
#  Using CHEMBL395055 CHEMBL242356
826 . 1 24 26 0.21 Cl-c1:c:c:c:c:c:1-C(-N-c1:n:n:c(-C(-N-c2:c:c:c:c:c:2)=O):c:1)=O
#   query=CHEMBL124562 num hits=2 minimum score=0.78 
#  Using CHEMBL124562 CHEMBL1180378
827 . 1 35 35 0.11 N(-c(:c):c:c)(-C(-C)=O)-C(-O-C-C1-O-C-C(-C-O-C-C-C-C-C-C-C-C-C-C-C-C-C-C-C-C)-C-1)=O
#   query=CHEMBL465127 num hits=2 minimum score=0.94 
#  Using CHEMBL465127 CHEMBL464298
828 . 1 35 37 0.31 N(-C)(-C-C-c1:c:c:c:c:c:1)-C(-C-c1:c:c:c(-O-C-C-O-c2:c:c:c(-C-C-C-C(-O)=O):c:c:2):c:c:1)=O
#   query=CHEMBL286895 num hits=2 minimum score=0.94 
#  Using CHEMBL286895 CHEMBL283894
829 F -1 -1 -1 30.00 -
#   query=CHEMBL1376766 num hits=2 minimum score=0.91 
#  Using CHEMBL1376766 CHEMBL1586943
830 . 1 27 29 0.20 N(-C-c1:c:c:c:c:c:1)-C(-C-O-C(-C-C-c1:n:c2:c:c:c:c:c:2:c(-O):n:1)=O)=O
#   query=CHEMBL29647 num hits=2 minimum score=1.00 
#  Using CHEMBL29647 CHEMBL29933
831 . 1 27 30 0.70 O1-C(-C-C-c2:c:c:c:c:c:2)-C-O-C-1(-c1:c:c:c(-Cl):c:c:1-Cl)-C-n1:c:c:n:c:1
#   query=CHEMBL1392113 num hits=2 minimum score=0.99 
#  Using CHEMBL1392113 CHEMBL1599015
832 . 1 33 36 7.49 S(-N(-C-c(:c:c1:c:c:c:c(-C):c:1):c(-O):n)-C-c1:o:c:c:c:1)(-c1:c2:n:s:n:c:2:c:c:c:1-C)(=O)=O
#   query=CHEMBL390865 num hits=2 minimum score=0.97 
#  Using CHEMBL390865 CHEMBL389782
833 . 1 22 25 0.49 O=C1-N2-C=C(-c3:c:c:c:c:c:3)-C-C-2-C(-N-c2:c:c:c:c:c-1:2)=O
#   query=CHEMBL1205177 num hits=2 minimum score=1.00 
#  Using CHEMBL61425 CHEMBL1205177
834 F -1 -1 -1 30.00 -
#   query=CHEMBL1436199 num hits=2 minimum score=0.97 
#  Using CHEMBL1436199 CHEMBL1870059
835 . 1 24 26 0.22 S(-N1-C-C-C-C-C-1)(-c1:c:c(-C(-N-c2:c:c:c:c(-C):c:2)=O):n:c:1)(=O)=O
#   query=CHEMBL131398 num hits=2 minimum score=0.99 
#  Using CHEMBL131398 CHEMBL337418
836 . 1 24 27 0.73 Cl-c1:c:c:c2-n3:c(-C-O-N):n:n:c:3-C-N=C(-c3:c:c:c:c:c:3)-c:2:c:1
#   query=CHEMBL131866 num hits=2 minimum score=1.00 
#  Using CHEMBL131866 CHEMBL116863
837 . 1 28 28 0.04 N(-C(-C-C(-C)-C)-C(-N-C(-C-C)-C(-C(-N-C)=O)=O)=O)-C(-O-C-c1:c:c:c:c:c:1)=O
#   query=CHEMBL385087 num hits=2 minimum score=0.97 
#  Using CHEMBL385087 CHEMBL216400
838 . 1 42 44 3.82 O1-c2:c:c:c:c:c:2-C-C-C-N-C(-C(-N-C(-C(-N-C(-C(-N-C-C-1)-C-c1:c:c:c:c(:c:c:c:c):c:1)=O)-C(-C)-C)=O)-C-C-C)=O
#   query=CHEMBL323182 num hits=2 minimum score=0.87 
#  Using CHEMBL323182 CHEMBL107517
839 . 1 16 17 0.04 O-C(-c1:c:c:c(-c2:c:c:c(-C):c:c:2):c:c:1)=O
#   query=CHEMBL1464570 num hits=2 minimum score=0.98 
#  Using CHEMBL1464570 CHEMBL1349043
840 . 1 25 27 0.78 N1(-C-C)-C(-C2-C(-N-C(-C-C-C)(-C(-O)=O)-C-2-C-1=O)-c1:c:c:c:c:c:1-O)=O
#   query=CHEMBL110091 num hits=2 minimum score=0.94 
#  Using CHEMBL110091 CHEMBL108221
841 . 1 27 30 0.82 Br-c1:c:c:c(-N-C(-N-C-C-n2:c(:c3:n(:c:c:c:3):c3:c:c:c:c:c:2:3)=O)=S):n:c:1
#   query=CHEMBL37245 num hits=2 minimum score=0.95 
#  Using CHEMBL37245 CHEMBL285288
842 . 1 27 28 0.22 O1-C(-C-O-C(-C-N(-C-C)-C-C)=O)-C(-N=N=N)-C-C-1-n1:c:c(-C):c(:n:c:1=O)=O
#   query=CHEMBL608469 num hits=2 minimum score=0.90 
#  Using CHEMBL608469 CHEMBL608472
843 . 1 34 37 4.62 P1(-O)(-O-C-C2-O-C(-n3:c:c(:n:c:3):c(:n(-C3-O-C(-C(-O)-C-3-O)-C-O-P(-O)(-C-1)=O):c)=N)-C(-O)-C-2-O)=O
#   query=CHEMBL25868 num hits=2 minimum score=0.96 
#  Using CHEMBL25868 CHEMBL27045
844 . 1 21 21 0.03 P(-O)(-O)(-O-C-c1:c:n:c(-C):c(-O):c:1-C=N-O-C-C-C-N)=O
#   query=CHEMBL88774 num hits=2 minimum score=0.81 
#  Using CHEMBL88774 CHEMBL86789
845 . 1 20 19 0.01 O-C(-C=C-C#C-C-C-C-C-C-C-C-C-C)-C-C-C-C-C
#   query=CHEMBL1834241 num hits=2 minimum score=0.93 
#  Using CHEMBL1834241 CHEMBL1834225
846 . 1 21 22 0.09 S(-N=C(-N-C-C)-N1-N=C-C(-C-C)-C-1)(-c1:c:c:c:c:c:1)(=O)=O
#   query=CHEMBL1411219 num hits=2 minimum score=0.94 
#  Using CHEMBL1411219 CHEMBL1522117
847 . 1 28 30 0.27 N(-C-C-C(-N-c1:c:c:c:c(-O-C):c:1)=O)-C(-C-n1:c:c:c2:c:c:c:c:c:2:c:1=O)=O
#   query=CHEMBL1556944 num hits=2 minimum score=0.93 
#  Using CHEMBL1556944 CHEMBL1494781
848 . 1 21 23 0.29 O-c1:n:c2:c:c:c:c:c:2:c2:n(-C):c(-C(-N-C-C-C)=O):c:c:2:1
#   query=CHEMBL1402141 num hits=2 minimum score=0.78 
#  Using CHEMBL1402141 CHEMBL1570046
849 . 1 17 18 0.07 O=C(-N-c1:c:c:c:c(-C):c:1)-N-c1:c:c:c:n:c:1
#   query=CHEMBL437577 num hits=2 minimum score=0.91 
#  Using CHEMBL437577 CHEMBL242126
850 . 1 23 24 0.14 N1(-C(-C(-S-C-1=S)=C(-c1:c:c:c:c:c:1)-C-C-C)=O)-C(-C-C)-C(-O)=O
## Total: 850/1986.3s (0.4/s) Complete: 814/906.3s (0.9/s) Incomplete: 0/0.0s Fail: 36 Kill: 0
#   query=CHEMBL1269101 num hits=2 minimum score=1.00 
#  Using CHEMBL1269101 CHEMBL1271586
851 . 1 41 45 17.90 n1(-C-c2:c:c3-O-C-O-c:3:c:c:2-C-C):c2:c:c:c(-O-C-C-C-C):c:c:2:c(:c(-C-c2:c:c:c:c(-C(-O)=O):c:2):c:1-C(-O)=O)=O
#   query=CHEMBL1881379 num hits=2 minimum score=0.95 
#  Using CHEMBL1881379 CHEMBL1558861
852 . 1 15 15 0.04 N1(-C-C(-C-C)-C-C)-C(-C)-C-N=C-1-N(-C)-C
#   query=CHEMBL1771094 num hits=2 minimum score=0.85 
#  Using CHEMBL1771094 CHEMBL1771095
853 . 1 26 28 0.28 N1(-c2:n:c(-C):n:c(-C#N):c:2)-C-C-C(-C2-C-C-N(-c:n:c:c-C)-C-C-2)-C-C-1
#   query=CHEMBL1368274 num hits=2 minimum score=0.75 
#  Using CHEMBL1368274 CHEMBL1478183
854 . 1 17 18 0.04 N(-C-c:c:c)-C(-N-c1:c:c:c2-O-C-O-c:2:c:1)=O
#   query=CHEMBL59300 num hits=2 minimum score=0.71 
#  Using CHEMBL59300 CHEMBL196935
855 . 1 15 16 0.07 O(-c1:c:c:c:c2-C=C(-C)-C-C-c:2:1)-C-C-O
#   query=CHEMBL1504322 num hits=2 minimum score=0.96 
#  Using CHEMBL1504322 CHEMBL1352825
856 . 1 28 30 0.27 S-C(-N-N=C-C=C-c1:c:c:c:c:c:1)=N-c1:c(:n(-c2:c:c:c:c:c:2):n(-C):c:1-C)=O
#   query=CHEMBL341957 num hits=2 minimum score=0.97 
#  Using CHEMBL341957 CHEMBL310499
857 . 1 23 25 0.19 O=C(-N-C1-C-C-N(-C-c2:c:c:c:c:c:2)-C-C-1)-C-c1:c:c:c:c:c:1
#   query=CHEMBL364631 num hits=2 minimum score=0.96 
#  Using CHEMBL364631 CHEMBL188392
858 . 1 32 35 0.93 F-c1:c:c(-C=O):c:c(-F):c:1-C(-c1:n2:c:c(-C(-c3:c(-Cl):c:c:c:c:3-Cl)=O):c:c:c:2:n:c:1-N)=O
#   query=CHEMBL1399066 num hits=2 minimum score=0.80 
#  Using CHEMBL1399066 CHEMBL1472545
859 . 1 18 20 0.17 C1(-c2:c:c:c:c:c:2)(-c2:c:c:c:c:c:2)-C-C-C-C-C-1
#   query=CHEMBL1351610 num hits=2 minimum score=1.00 
#  Using CHEMBL1351610 CHEMBL1334962
860 . 1 25 28 0.54 S1-C(-C(-N=C-1-N1-C-C-C-C-C-1)=O)=C1-c2:c:c:c:c:c:2-N(-C-C-C)-C-1=O
#   query=CHEMBL1582851 num hits=2 minimum score=0.96 
#  Using CHEMBL1582851 CHEMBL1354006
861 . 1 25 27 0.20 Cl-c1:c:c:c:c:c:1-C=N-N-c1:n:c(-N-C-c2:c:c:c:c:c:2):n:c(-C):c:1
#   query=CHEMBL104871 num hits=2 minimum score=0.99 
#  Using CHEMBL104871 CHEMBL323294
862 . 1 35 37 0.58 N(-c1:c:c:c(-C(-N-C(-C-C-C(-O)=O)-C(-O)=O)=O):c(-C):c:1)(-C-C)-C-c1:c:c:c2:n:c(-C):n:c(:c:2:c:1)=O
#   query=CHEMBL142409 num hits=2 minimum score=0.81 
#  Using CHEMBL142409 CHEMBL142300
863 . 1 27 30 0.72 S(-c1:c:c:c(-c2:c:c:c:c:c:2-c2:n:n:n:n:2):c:c:1)-c1:n:c(-C):n:c:c:1:c:c
#   query=CHEMBL272464 num hits=2 minimum score=0.95 
#  Using CHEMBL272464 CHEMBL405881
864 . 1 27 29 0.21 S(-N-c1:c:c:c(-N(-O)=O):c:c:1-O-C-c1:c:c:c:c:c:1)(-c1:c:c:c:c:c:1)(=O)=O
#   query=CHEMBL1582429 num hits=2 minimum score=0.95 
#  Using CHEMBL1582429 CHEMBL1467143
865 . 1 23 24 0.06 S(-c1:n:n:c(-C-C-N-C(-O-C(-C)(-C)-C)=O):o:1)-C-c1:c:c:c:c:c:1
#   query=CHEMBL1869797 num hits=2 minimum score=0.99 
#  Using CHEMBL1869797 CHEMBL1472999
866 . 1 30 33 0.47 F-c1:c:c:c(-N2-C-C-N(-C(-c3:c:c:c4-O-C-O-c:4:c:3)-C-N-C(-C-C-C)=O)-C-C-2):c:c:1
#   query=CHEMBL1559367 num hits=2 minimum score=0.93 
#  Using CHEMBL1559367 CHEMBL1402200
867 . 1 23 25 0.16 S(-N-c1:n(-C):n:c(-c2:c:c:c:c:c:2):c:1)(-c1:c:c:c(-C):c:c:1)(=O)=O
#   query=CHEMBL431051 num hits=2 minimum score=0.96 
#  Using CHEMBL431051 CHEMBL440889
868 . 1 20 22 0.26 n1(-C):c2:c:c:c:c:c:2:c2:n(:n:c(-C(-O-C-C)=O):c:2):c:1=O
#   query=CHEMBL262792 num hits=2 minimum score=0.99 
#  Using CHEMBL262792 CHEMBL216903
869 . 1 69 70 0.32 N(-C(-C(-N)-C-C-C(-O)=O)=O)-C(-C(-C)-C)-C(-N-C(-C-C)-C(-N-C(-C-c1:c:c:c:c:c:1)-C(-O)-C(-N-C(-C-C(-O)=O)-C(-N-C(-C)-C(-N-C(-C-C-C(-O)=O)-C(-N-C(-C-c1:c:c:c:c:c:1)-C(-O)=O)=O)=O)=O)=O)=O)=O
#   query=CHEMBL466859 num hits=2 minimum score=0.99 
#  Using CHEMBL466859 CHEMBL467683
870 . 1 20 22 0.28 N1(-c2:c(-F):c:c:c:c:2-C(-C-1=O)=O)-C-c1:c:c:c:c:c:1-F
#   query=CHEMBL452642 num hits=2 minimum score=0.93 
#  Using CHEMBL452642 CHEMBL483952
871 . 1 36 39 0.48 S(-N-C(-C-c1:c2:c:c:c:c:c:2:n(-C-c2:c:c:c:c:c:2):c:1)-C(-O)=O)(-c1:c:c:c(-O-C-C#C-C):c:c:1)(=O)=O
#   query=CHEMBL1506236 num hits=2 minimum score=0.79 
#  Using CHEMBL1506236 CHEMBL1325785
872 . 1 12 12 0.01 O-c1:n:c:c:c(-N(-C)-C):c:1-C#N
#   query=CHEMBL33630 num hits=2 minimum score=0.74 
#  Using CHEMBL33630 CHEMBL48388
873 . 1 29 29 0.14 O=C(-N-C(-C-c1:c:c:c:c:c:1)-C(-N)=O)-C(-N-C(-C-C-C-C-C-C-C-C)=O)-C-C-C
#   query=CHEMBL1321345 num hits=2 minimum score=0.85 
#  Using CHEMBL1321345 CHEMBL1358973
874 . 1 25 27 0.24 O=C(-N-c1:c:c:c:c:c:1)-N-c1:c:c:c(-C-N2-C-C-N(-C-C)-C-C-2):c:c:1
#   query=CHEMBL385632 num hits=2 minimum score=0.96 
#  Using CHEMBL385632 CHEMBL218024
875 . 1 26 28 0.29 O=C(-N-C-C-c1:c:c:c:c:c:1)-c1:c:n:c(-C#N):n:c:1-N-C1-C-C-C-C-C-1
## Total: 875/2011.2s (0.4/s) Complete: 839/931.2s (0.9/s) Incomplete: 0/0.0s Fail: 36 Kill: 0
#   query=CHEMBL216480 num hits=2 minimum score=0.90 
#  Using CHEMBL216480 CHEMBL219296
876 . 1 14 15 0.04 Br-c1:c:c:c2:n:c:c(-C-C(-C)=O):c:2:c:1
#   query=CHEMBL1171244 num hits=2 minimum score=1.00 
#  Using CHEMBL1171244 CHEMBL1169601
877 . 1 32 34 0.41 N(-C-C-O-C-C)-C(-c1:c:c:c:c(-c2:c:c:c(-O-C3-O-C(-C-O)-C(-O)-C(-O)-C-3-O):c:c:2):c:1)=O
#   query=CHEMBL1835327 num hits=2 minimum score=0.93 
#  Using CHEMBL1835327 CHEMBL570703
878 . 1 19 21 0.25 O-c1:c:c:c:c:c:1-c1:c:c2:c:c(-C):c:c:c:2:o:c:1=O
#   query=CHEMBL441229 num hits=2 minimum score=0.53 
#  Using CHEMBL441229 CHEMBL19682
879 . 1 10 9 0.01 O-C(-C(-O)-C)-C(-O)-C(-O)-C
#   query=CHEMBL77014 num hits=2 minimum score=0.59 
#  Using CHEMBL77014 CHEMBL431780
880 . 1 29 30 0.06 N12(-C-C-C(-C-C-2)-C-C-1)-C-C(-O-C(-O-C-C-C-C-C-C-C-C-C-C-C-C-C-C)=O)-C
#   query=CHEMBL226633 num hits=2 minimum score=0.98 
#  Using CHEMBL226633 CHEMBL226757
881 . 1 57 60 2.51 O=C(-N-C(-C-C-C-N-C(-N)=N)-C(-N-C(-C-c1:c2:c:c:c:c:c:2:n:c:1)-C(-N)=O)=O)-C(-N-C(-C-N-C(-C(-N-C(-c1:c:c:c:c:c:1)=O)-C-c1:c:c:c:c:c:1)=O)=O)-C-C(-C)-C
#   query=CHEMBL1731817 num hits=2 minimum score=0.86 
#  Using CHEMBL1731817 CHEMBL1426315
882 . 1 27 28 0.26 Br-c1:c:c:c(-C):c:c:1-N-S(-c1:c:c(-N-C(-C-N-C=O)=O):c:c:c:1-O-C)(=O)=O
#   query=CHEMBL1607492 num hits=2 minimum score=0.94 
#  Using CHEMBL1607492 CHEMBL1325448
883 . 1 30 33 0.64 O(-C)-c1:c:c:c(-N-C(-C-n2:c(-C):c3:c:n:n(-c4:c:c:c:c:c:4):c(:c:3:c:2-C)=O)=O):c:c:1
#   query=CHEMBL1898244 num hits=2 minimum score=0.98 
#  Using CHEMBL1898244 CHEMBL1567782
884 . 1 23 24 0.07 S1-C-C(-N(-C-C-N-C(-C-O-C(-c2:c:c:c:c(-Cl):c:2)=O)=O)-C-1=O)=O
#   query=CHEMBL135964 num hits=2 minimum score=0.86 
#  Using CHEMBL135964 CHEMBL1400834
885 . 1 16 17 0.04 n1(-C-C-C(-O)=O):c(:c2:c:c:c:c:c:2:n:c:1)=O
#   query=CHEMBL62237 num hits=2 minimum score=0.99 
#  Using CHEMBL62237 CHEMBL59348
886 . 1 23 26 0.71 O(-c1:c:c:c2:n:c3:c(-C):c4:c:c:n(-C):c:c:4:c(-C):c:3:c:2:c:1)-C-C
#   query=CHEMBL135555 num hits=2 minimum score=1.00 
#  Using CHEMBL135555 CHEMBL139414
887 . 1 15 17 0.13 Br-c1:c:c:c2-O-c3:c:c:c:c:c:3-O-c:2:c:1
#   query=CHEMBL1596420 num hits=2 minimum score=0.90 
#  Using CHEMBL1596420 CHEMBL1866934
888 . 1 26 28 0.27 N1(-N-c2:c:c(-O-c3:c:c:c:c:c:3):c(-N(-O)=O):c:c:2-N(-O)=O)-C-C-C-C-C-1
#   query=CHEMBL1319872 num hits=2 minimum score=0.97 
#  Using CHEMBL1319872 CHEMBL1598703
889 . 1 24 26 0.22 Cl-c1:c:c:c(-n2:n:c:n:c:2):c(-N-C(-C(-O-c2:c:c:c:c:c:2)-C)=O):c:1
#   query=CHEMBL1451598 num hits=2 minimum score=0.97 
#  Using CHEMBL1451598 CHEMBL1890013
890 . 1 19 21 0.24 O=C(-N-c1:c:c:c:c:c:1)-C1-n2:n:c:n:c:2-N-C(-C-1)=O
#   query=CHEMBL1582545 num hits=2 minimum score=0.88 
#  Using CHEMBL1582545 CHEMBL1375511
891 . 1 15 16 0.03 O(-c1:c:c:c:c(-Cl):c:1)-C-C-n1:c:c:n:c:1
#   query=CHEMBL62246 num hits=2 minimum score=0.95 
#  Using CHEMBL62246 CHEMBL58674
892 . 1 41 43 0.39 O-C(-C(-N-C(-C(-N-C(-C-C-C-N-C(-c1:c:c:c(-N-C(-N)=N):c:c:1)=O)=O)-C-C(-O)=O)=O)-C-c1:c2:c:c:c:c:c:2:n:c:1)=O
#   query=CHEMBL1336365 num hits=2 minimum score=1.00 
#  Using CHEMBL1336365 CHEMBL1354564
893 . 1 26 28 0.41 Br-c1:c:c:c2-N(-C-C-C)-C(-C(-O)(-C-C(-c3:c:c:c(-C-C):c:c:3)=O)-c:2:c:1)=O
#   query=CHEMBL244548 num hits=2 minimum score=1.00 
#  Using CHEMBL244548 CHEMBL230317
894 . 1 29 32 0.84 n1(-C-C-C-N):c(:c2:c:c(-O-C):c(-O-C):c:c:2:c2-C(-c3:c:c(-C-C):c:c:c:3-c:1:2)=O)=O
#   query=CHEMBL1611465 num hits=2 minimum score=0.99 
#  Using CHEMBL1611465 CHEMBL1892950
895 . 1 26 27 0.08 S(-N(-C)-C1-C-C-C-C-C-1)(-c1:c:c:c(-S-C-C(-N-C(-N-C)=O)=O):n:c:1)(=O)=O
#   query=CHEMBL390404 num hits=2 minimum score=1.00 
#  Using CHEMBL231268 CHEMBL390404
896 . 1 28 31 2.38 O1-c2:c:c(-C3(-C-C-C-C-C-C)-C-C-C-3):c:c(-O):c:2-C2-C-C(-C)=C-C-C-2-C-1(-C)-C
#   query=CHEMBL309249 num hits=2 minimum score=0.99 
#  Using CHEMBL309249 CHEMBL310812
897 . 1 40 43 1.68 S(-N1-C-C-C-C-1(-C)-C(-N-C(-c1:c:c:c(-c2:c(-O-C):c:c:c:c:2-F):c:c:1)-C-C(-O)=O)=O)(-c1:c:c(-Cl):c:c(-Cl):c:1)(=O)=O
#   query=CHEMBL610741 num hits=2 minimum score=0.92 
#  Using CHEMBL610741 CHEMBL1308122
898 . 1 19 20 0.04 s1:c(-C):c(-C):n:c:1-N-C(-C(-c1:c:c:c:c:c:1)-C-C)=O
#   query=CHEMBL555272 num hits=2 minimum score=0.98 
#  Using CHEMBL555272 CHEMBL552993
899 F -1 -1 -1 30.00 -
#   query=CHEMBL1353829 num hits=2 minimum score=0.92 
#  Using CHEMBL1353829 CHEMBL1386280
900 . 1 34 37 0.76 S(-N(-C)-c1:c:c:c:c:c:1-O-C)(-c1:c:c:c:c(-C(-O-C-C(-c2:c3:c:c:c:c:c:3:n:c:2)=O)=O):c:1)(=O)=O
## Total: 900/2053.7s (0.4/s) Complete: 863/943.7s (0.9/s) Incomplete: 0/0.0s Fail: 37 Kill: 0
#   query=CHEMBL282268 num hits=2 minimum score=0.98 
#  Using CHEMBL282268 CHEMBL277233
901 . 1 20 22 0.34 Br-c1:n:c2:c:c(-Cl):c(-Cl):c:c:2:n:1-C-c1:c:c:c:c(-Cl):c:1
#   query=CHEMBL1901637 num hits=2 minimum score=0.87 
#  Using CHEMBL1901637 CHEMBL1486664
902 . 1 33 35 0.39 N(-C-c1:c:c:c:c:c:1)-C(-c1:c:c:c(-O-C-C(-N-c2:c:c:c:c(-C(-F)(-F)-F):c:2)=O):c(-O-C):c:1)=O
#   query=CHEMBL1374892 num hits=2 minimum score=0.97 
#  Using CHEMBL1374892 CHEMBL1708561
903 . 1 20 21 0.16 N(-S(-c1:c:c(-C):c:c:c:1-O-C)(=O)=O)-c1:c:c:c:c:c:1-Cl
#   query=CHEMBL491108 num hits=2 minimum score=0.64 
#  Using CHEMBL491108 CHEMBL1359706
904 . 1 17 18 0.09 n1:c2:c:c:c:c:c:2:c:c:c:1-C-O-C-C-C-O-C
#   query=CHEMBL1445954 num hits=2 minimum score=0.92 
#  Using CHEMBL1445954 CHEMBL1390717
905 . 1 23 24 0.23 N(-O)(-c1:n:c:c:c:c:1-O-c1:c:c:c(-C(-F)(-F)-F):c:c:1-N(-O)=O)=O
#   query=CHEMBL1582603 num hits=2 minimum score=0.84 
#  Using CHEMBL1582603 CHEMBL1336225
906 . 1 23 24 0.07 O(-C)-c1:c:c:c:c:c:1-C=N-N-C(-C-N-C(-c1:c:c:c:c:c:1)=O)=O
#   query=CHEMBL42805 num hits=2 minimum score=0.90 
#  Using CHEMBL42805 CHEMBL295084
907 . 1 19 21 0.28 Cl-c1:c:c2:n:c(-O):c(-c3:c:c:c:c:c:3):c(-O):c:2:n:c:1
#   query=CHEMBL1213456 num hits=2 minimum score=0.99 
#  Using CHEMBL1213456 CHEMBL1213283
908 . 1 27 30 0.95 N1(-c2:c:c:c3:c(:c(-C(-O)=O):c:n(-C4-C-C-4):c:3:c:2-O-C)=O)-C-C(-C)-C-C(-N)-C-1
#   query=CHEMBL384402 num hits=2 minimum score=0.99 
#  Using CHEMBL384402 CHEMBL217074
909 . 1 25 27 0.25 n1(-C):c(-C-C):c(-C#N):c(-c2:c:c:c(-c3:c:c:c:c:c:3):c:c:2):c:1-C(-O)=O
#   query=CHEMBL1327731 num hits=2 minimum score=1.00 
#  Using CHEMBL1327731 CHEMBL1450685
910 . 1 33 36 1.29 N1(-C-C-O)-C-C-N(-c2:s:c(-S(-c3:c:c:c:c:c:3)(=O)=O):n:c:2-S(-c2:c:c:c(-C):c:c:2)(=O)=O)-C-C-1
#   query=CHEMBL1334131 num hits=2 minimum score=0.92 
#  Using CHEMBL1334131 CHEMBL1520421
911 . 1 23 25 0.17 O-N(-c1:c:n:n(-C-c2:o:c(-C(-N-c3:c:c:c:c:c:3)=O):c:c:2):c:1)=O
#   query=CHEMBL544968 num hits=2 minimum score=0.99 
#  Using CHEMBL544968 CHEMBL538746
912 . 1 31 33 0.43 S(-C1-C(-C)-C2-N(-C(-C-2-C(-O)-C)=O)-C=1-C(-O-C(-O-C(-O-C-C)=O)-C)=O)-C1-C-C-O-C-1-C-N
#   query=CHEMBL226819 num hits=2 minimum score=0.94 
#  Using CHEMBL226819 CHEMBL1830029
913 . 1 20 24 0.61 O1-O-C2(-C-C-C-C-C-2)-C-O-C2-1-C1-C-C3-C-C(-C-1)-C-C-2-C-3
#   query=CHEMBL333529 num hits=2 minimum score=1.00 
#  Using CHEMBL333529 CHEMBL339199
914 . 1 31 33 1.67 N-C1-C-C(-N)-C(-O-C2-C-C(-C-N)-C(-O)-C-C-2-N)-C(-O)-C-1-O-C1-O-C(-C)-C(-O)-C(-O)-C-1-O
#   query=CHEMBL40435 num hits=2 minimum score=0.90 
#  Using CHEMBL40435 CHEMBL41188
915 . 1 31 31 0.26 N(-C-C-C-C)(-C(-C-C-C(-N-C(-O-C-c1:c:c:c:c:c:1)=O)-C(-O)=O)=O)-C(-C-C-C)-C(-O)=O
#   query=CHEMBL447726 num hits=2 minimum score=0.99 
#  Using CHEMBL447726 CHEMBL448920
916 . 1 42 45 2.21 N1(-C-C-C-C-1-C(-N-C-c1:c:c:c:c:c:1-C-C(-O)=O)=O)-C(-c1:c:c(-C-c2:c:c:c(-O):c:c:2):c:c(-N-C(-C(-N)-C-C)=O):c:1)=O
#   query=CHEMBL125875 num hits=2 minimum score=0.99 
#  Using CHEMBL125875 CHEMBL341524
917 . 1 25 28 0.75 N1(-C-C2-C-C-C(-C)-C-C-2)-C(-C-C-C)-C-N2-C(-C3-C-C-C-C-C-3)-C-N=C-2-1
#   query=CHEMBL1688008 num hits=2 minimum score=0.95 
#  Using CHEMBL1688008 CHEMBL547264
918 . 1 23 25 0.26 O(-C)-c1:c:c:c:c(-N-C(-N-c2:c:c(-C):n:c3:c:c:c:c:c:3:2)=O):c:1
#   query=CHEMBL430920 num hits=2 minimum score=0.91 
#  Using CHEMBL430920 CHEMBL422760
919 . 1 18 20 0.23 S1(-N(-C)-c2:c:c:c:n:c:2-N-c2:n:c:c:c:c-1:2)(=O)=O
#   query=CHEMBL1860853 num hits=2 minimum score=0.89 
#  Using CHEMBL1860853 CHEMBL1858298
920 . 1 20 22 0.14 o1:c:c(-C-N(-C)-C-c2:o:c:c:c:2):n:c:1-c1:c:c:c:c:c:1
#   query=CHEMBL1093472 num hits=2 minimum score=1.00 
#  Using CHEMBL1092960 CHEMBL1093472
921 . 1 30 32 0.49 n1(-C(-O-C)=O):n:c(:c(-c2:c:c:c(-O-C):c(-O-C):c:2):c:1-c1:c:c:c(-O-C):c(-O-C):c:1)=O
#   query=CHEMBL554930 num hits=2 minimum score=0.99 
#  Using CHEMBL554930 CHEMBL559087
922 . 1 20 23 0.38 S1-c2:c3:c:c(-F):c:c:c:3:n:c:2-C-C-1-c1:c:c:c(-C):c:c:1
#   query=CHEMBL1388872 num hits=2 minimum score=0.80 
#  Using CHEMBL1388872 CHEMBL1444273
923 . 1 26 27 0.15 N(-C-C)(-C-C-C-N-C(-c1:c:c:c:c:c:1)=O)-C(-N-c1:c:c:c:c:c:1-O-C)=O
#   query=CHEMBL1729975 num hits=2 minimum score=0.89 
#  Using CHEMBL1729975 CHEMBL1577527
924 . 1 25 26 0.39 O(-C-C)-C(-C)-C-N-C-c1:n2:c:c:c:c:c:2:n:c:1-C(-N(-C-C)-C-C-C)=O
#   query=CHEMBL217801 num hits=2 minimum score=0.90 
#  Using CHEMBL217801 CHEMBL217388
925 . 1 23 24 0.09 O=C(-N)-c1:c:c:c(-C-C-C(-N-C-C(-c2:c:c:c:c:c:2)=O)-C):c:c:1
## Total: 925/2065.9s (0.4/s) Complete: 888/955.9s (0.9/s) Incomplete: 0/0.0s Fail: 37 Kill: 0
#   query=CHEMBL456467 num hits=2 minimum score=0.90 
#  Using CHEMBL456467 CHEMBL124665
926 . 1 19 20 0.13 F-c1:c:c(-F):c:c:c:1-c1:c:c:c(-O-C):c(-C(-O)=O):c:1
#   query=CHEMBL1877932 num hits=2 minimum score=0.95 
#  Using CHEMBL1877932 CHEMBL1597521
927 . 1 23 24 0.15 S(-N(-C-C)-C-C)(-c1:c:c:c:c(-C(-N-c2:n:o:c(-C):c:2)=O):c:1)(=O)=O
#   query=CHEMBL1387795 num hits=2 minimum score=0.91 
#  Using CHEMBL1387795 CHEMBL1533406
928 . 1 16 16 0.02 N(-O)(-c1:c:c:c(-N-C-C-O):c(-C(-O)=O):c:1)=O
#   query=CHEMBL568441 num hits=2 minimum score=0.98 
#  Using CHEMBL568441 CHEMBL1568656
929 . 1 20 22 0.24 N(-c1:c:c:c:c(-Cl):c:1)-C(-C1-C2-C=C-C(-C-2)-C-1-C(-O)=O)=O
#   query=CHEMBL1548915 num hits=2 minimum score=1.00 
#  Using CHEMBL1380243 CHEMBL1548915
930 . 1 32 35 2.13 O-C1-C(-N(-C-C-N(-C)-C)-C(-c2:c:c:c:n:c:2)-C=1-C(-c1:c:n:n(-c2:c:c:c:c:c:2):c:1-C)=O)=O
#   query=CHEMBL1870861 num hits=2 minimum score=0.85 
#  Using CHEMBL1870861 CHEMBL1504852
931 . 1 22 23 0.15 S(-N-C-c1:c:c:c:c:c:1)(-c1:c:c:c(-O):c(-N-C(-C)=O):c:1)(=O)=O
#   query=CHEMBL1360752 num hits=2 minimum score=0.94 
#  Using CHEMBL1360752 CHEMBL1562938
932 . 1 23 24 0.11 Cl-c1:c:c:c(-N-C(-C-N(-C)-C-c2:c:c:c:c:c:2-O-C)=O):c(-F):c:1
#   query=CHEMBL249073 num hits=2 minimum score=0.93 
#  Using CHEMBL249073 CHEMBL250539
933 . 1 15 17 0.15 s1:c:c:c2:n:c(-N-C):c3:n:c:c(-C):n:3:c:1:2
#   query=CHEMBL1350993 num hits=2 minimum score=0.97 
#  Using CHEMBL1350993 CHEMBL1705223
934 . 1 25 26 0.10 s1:c(-C(-N(-C-C)-C-C)=O):c(-C):c(-C#N):c:1-N-C(-C-c1:c:c:c:c:c:1)=O
#   query=CHEMBL332020 num hits=2 minimum score=0.98 
#  Using CHEMBL332020 CHEMBL440331
935 . 1 19 19 0.06 S-C(-N(-C-C)-C-C-C)=N-N=C(-C)-c1:n:n:c(-C):c:c:1
#   query=CHEMBL1563529 num hits=2 minimum score=0.70 
#  Using CHEMBL1563529 CHEMBL1502716
936 . 1 19 20 0.07 S(-c:n:n:c)-C-C(-c1:o:c(-c2:c:c:c:c:c:2):n:n:1)=O
#   query=CHEMBL1567988 num hits=2 minimum score=1.00 
#  Using CHEMBL1272155 CHEMBL1375917
937 . 1 28 31 0.73 O=C1-N(-c2:c:c:c(-Cl):c(-Cl):c:2)-C(-C(-Cl)=C-1-N1-C-C-N(-c2:c:c:c:c:c:2)-C-C-1)=O
#   query=CHEMBL1741667 num hits=2 minimum score=0.91 
#  Using CHEMBL1741667 CHEMBL1457610
938 . 1 12 12 0.01 O-C(-C-C-C)-C1-C(-C-C-C-C=1)=O
#   query=CHEMBL1304350 num hits=2 minimum score=0.95 
#  Using CHEMBL1304350 CHEMBL1509759
939 . 1 19 21 0.17 Cl-c1:c:c:c:c:c:1-N-C(-c1:c:c:c2:n:s:n:c:2:c:1)=O
#   query=CHEMBL29892 num hits=2 minimum score=0.99 
#  Using CHEMBL29892 CHEMBL29817
940 . 1 28 31 0.26 n1:o:c(-C-C-C-O-c2:c(-C):c:c(-c3:n:c(-C4-C-C-4):o:n:3):c:c:2-C):c:c:1-O-C-C
#   query=CHEMBL374696 num hits=2 minimum score=0.99 
#  Using CHEMBL374696 CHEMBL387204
941 . 1 18 20 0.22 O=C(-c1:c:c:c:c:c:1)-c1:c2:c:c:n:c:c:2:s:c:1-N
#   query=CHEMBL608183 num hits=2 minimum score=0.96 
#  Using CHEMBL608183 CHEMBL1791086
942 . 1 25 27 0.28 S(-C-C-C(-N)-C(-O)=O)-C-C1-O-C(-c2:n:n:c3:c(-N):n:c:n:c:3:2)-C(-O)-C-1
#   query=CHEMBL1337610 num hits=2 minimum score=0.98 
#  Using CHEMBL1337610 CHEMBL1595660
943 . 1 24 24 0.03 N(-C)(-C)-C-C-N-C(-C(-N-c1:c:c:c(-C(-O-C-C-C-C)=O):c:c:1)=O)=O
#   query=CHEMBL1592165 num hits=2 minimum score=0.96 
#  Using CHEMBL1592165 CHEMBL1554102
944 . 1 27 29 0.30 S1(-N=C(-c2:c:c:c(-O-C):c:c:2)-C=C(-N-1-C)-C(-N-C-c1:c:c:c:c:c:1)=O)(=O)=O
#   query=CHEMBL1472471 num hits=2 minimum score=0.98 
#  Using CHEMBL1472471 CHEMBL1437836
945 . 1 23 25 0.19 s1:c2:n:c(-C):n:c(-N-c3:c:c:c:c:c:3):c:2:c(-C):c:1-C(-O-C-C)=O
#   query=CHEMBL69170 num hits=2 minimum score=0.99 
#  Using CHEMBL69170 CHEMBL297971
946 . 1 35 37 0.60 N(-c1:c:c:c:c(-O-c2:c:c:c:c:c:2):c:1)(-C-c1:c:c:c:c(-O-C(-F)(-F)-C(-F)-F):c:1)-C-C(-O)-C(-F)(-F)-F
#   query=CHEMBL1514893 num hits=2 minimum score=0.94 
#  Using CHEMBL1514893 CHEMBL1524269
947 . 1 20 22 0.21 O=C(-N-c1:c:c:c:c:c:1)-c1:n(-C):c2:c:c:c(-C):c:c:2:c:1
#   query=CHEMBL429764 num hits=2 minimum score=0.84 
#  Using CHEMBL429764 CHEMBL277810
948 . 1 18 18 0.03 S(-N-c1:c:c:c(-C-C-N(-C)-C-C-C):c:c:1)(-C)(=O)=O
#   query=CHEMBL278977 num hits=2 minimum score=0.98 
#  Using CHEMBL278977 CHEMBL278305
949 . 1 42 45 2.30 S(-N-C(-C(-C)=O)=O)(-c1:c:c:c:c:c:1-c1:c:c:c(-C-n2:c(:n(-c3:c:c:c:c:c:3-C(-F)(-F)-F):n:c:2-C-C-C-C)=O):c:c:1)(=O)=O
#   query=CHEMBL1503730 num hits=2 minimum score=0.98 
#  Using CHEMBL1503730 CHEMBL1895437
950 . 1 27 29 0.19 s1:n:n:c(-C(-N(-c2:c(-C):c:c:c:c:2-C)-C-C(-N-C-c2:c:c:c:c:c:2)=O)=O):c:1
## Total: 950/2074.8s (0.5/s) Complete: 913/964.8s (0.9/s) Incomplete: 0/0.0s Fail: 37 Kill: 0
#   query=CHEMBL254895 num hits=2 minimum score=0.99 
#  Using CHEMBL254895 CHEMBL254050
951 . 1 32 35 1.78 Br-c1:n:c(-N-c2:s:c(-S-c3:c:c:c(-C):c(-C(-N4-C-C-N(-C(-C)=O)-C-C-4)=O):c:3):c:n:2):c:c:c:1
#   query=CHEMBL520061 num hits=2 minimum score=0.84 
#  Using CHEMBL520061 CHEMBL519426
952 . 1 18 19 0.16 O(-c1:c:c:c2:c:c:c(:o:c:2:c:1-O-C)=O)-C-C(-C)=O
#   query=CHEMBL1373291 num hits=2 minimum score=0.99 
#  Using CHEMBL1373291 CHEMBL1513337
953 . 1 29 31 0.40 N1(-C-C-C-C)-C(-C-N(-C2-C-C-C-C-C-2)-C(-C-1-c1:c:c:c(-O-C-C-C-C):c:c:1)=O)=O
#   query=CHEMBL1353570 num hits=2 minimum score=0.90 
#  Using CHEMBL1353570 CHEMBL1430159
954 . 1 31 33 0.99 O(-C)-c1:c:c:c(-C(-C2-C(-C-C(-C)(-C)-C-C-2=O)=O)-C2-C(-C-C(-C)(-C)-C-C-2=O)=O):c:c:1-C-O
#   query=CHEMBL1650702 num hits=2 minimum score=0.97 
#  Using CHEMBL1650702 CHEMBL1650701
955 . 1 21 23 0.27 O-c1:c:c:c(-c2:c:c:c3:c:c(-C(-C)=O):c(:o:c:3:c:2)=O):c:c:1
#   query=CHEMBL433240 num hits=2 minimum score=0.95 
#  Using CHEMBL433240 CHEMBL287363
956 . 1 28 30 0.21 s1:c:c(-c2:n:c(-C-N-C(-C)=O):c:c:c:2):n:c:1-N-C(-N)=N-C-C-c1:c:c:c:c:c:1
#   query=CHEMBL1215236 num hits=2 minimum score=0.99 
#  Using CHEMBL1215236 CHEMBL1215376
957 . 1 31 34 1.28 O=C(-N-C-C-c1:n:c:c:c:c:1)-c1:n:c2:n:c(-C):c(-C-N):c(-c3:c:c:c(-Cl):c:c:3-Cl):n:2:c:1
#   query=CHEMBL218661 num hits=2 minimum score=0.96 
#  Using CHEMBL218661 CHEMBL221648
958 . 1 31 33 0.59 Cl-c1:c:c:c:c:c:1-N(-c1:n:n(-c2:c:c:c:c:c:2-Cl):c(:c:c:1)=O)-C-C-C-N-C(-C-C-C)=O
#   query=CHEMBL169582 num hits=2 minimum score=0.89 
#  Using CHEMBL169582 CHEMBL169654
959 . 1 14 15 0.04 S1(-C=C(-C)-C(-c2:c:c:c:c:c-1:2)=O)(=O)=O
#   query=CHEMBL1373282 num hits=2 minimum score=0.96 
#  Using CHEMBL1373282 CHEMBL1370026
960 . 1 17 19 0.18 O=C1-N-c2:c:c:c:c:c:2-C-1-C-c1:c:c:c:c:c:1
#   query=CHEMBL327326 num hits=2 minimum score=1.00 
#  Using CHEMBL327326 CHEMBL327193
961 . 1 27 30 0.77 F-c1:c2:n(-C3-C-C-3):c:c(-C(-O)=O):c(:c:2:c:c(-F):c:1-N1-C-C-N(-O)-C(-C)-C-1)=O
#   query=CHEMBL324373 num hits=2 minimum score=0.92 
#  Using CHEMBL324373 CHEMBL1160964
962 . 1 21 23 0.21 P(-O)(-O)(-O-C-C1-O-C-C(-n2:n:n:c3:c(-N):n:c:n:c:2:3)-C-1)=O
#   query=CHEMBL1397841 num hits=2 minimum score=0.98 
#  Using CHEMBL1397841 CHEMBL1309918
963 . 1 34 36 0.75 S=c1:n:c2:c:c(-O-C-C):c(-O-C-C):c:c:2:c(:n:1-C-c1:c:c:c(-C(-N-C-C-N(-C)-C-C)=O):c:c:1)=O
#   query=CHEMBL1326247 num hits=2 minimum score=1.00 
#  Using CHEMBL1201074 CHEMBL1326247
964 . 1 27 30 0.68 S(-c1:c:c:c2-S-c3:c:c:c:c:c:3-N(-C-C-C-N3-C-C-N(-C)-C-C-3)-c:2:c:1)-C-C
#   query=CHEMBL137410 num hits=2 minimum score=1.00 
#  Using CHEMBL137410 CHEMBL137765
965 . 1 29 30 0.33 Br-C1(-C)-C(-N-C(-N(-C2-O-C(-C-O)-C(-N=N=N)-C-2)-C-1-O-C-C-C-C-C-C-C-C)=O)=O
#   query=CHEMBL394458 num hits=2 minimum score=0.92 
#  Using CHEMBL394458 CHEMBL1368844
966 . 1 23 25 0.17 P(-N-c1:c:c:c:c:c:1)(-O-c1:c:c:c:c:c:1)(-O-c1:c:c:c:c:c:1)=O
#   query=CHEMBL258908 num hits=2 minimum score=0.93 
#  Using CHEMBL258908 CHEMBL410640
967 . 1 29 34 5.99 N1(-S(-c2:c:c:c:c:c:2)(=O)=O)-C-C-C2(-O-O-C3(-O-O-2)-C2-C-C4-C-C(-C-2)-C-C-3-C-4)-C-C-1
#   query=CHEMBL1304587 num hits=2 minimum score=0.94 
#  Using CHEMBL1304587 CHEMBL1576177
968 . 1 23 25 0.17 S(-c1:c:c:c:c:c:1)(-C1(-S(-c2:c:c:c:c:c:2)(=O)=O)-C-C-C-C-1)(=O)=O
#   query=CHEMBL305821 num hits=2 minimum score=0.95 
#  Using CHEMBL305821 CHEMBL77162
969 . 1 32 35 1.16 S(-N-C-C1-C-C-C(-c2:n:c:c(-c3:c:c:c:c(-C(-F)(-F)-F):c:3):n:2)-C-C-1)(-c1:c:c:c:c:c:1)(=O)=O
#   query=CHEMBL29991 num hits=2 minimum score=0.94 
#  Using CHEMBL29991 CHEMBL28476
970 . 1 13 13 0.03 O-c1:c(-C-C-C):c:c:c:c:1-C(-C)-C
#   query=CHEMBL1725890 num hits=2 minimum score=0.97 
#  Using CHEMBL1725890 CHEMBL1894264
971 . 1 25 28 0.46 s1:c2:c3:c:c(-C):c:c:c:3:o:c(:c:2:c:c:1-C(-N-C-c1:c:c:c:c:c:1)=O)=O
#   query=CHEMBL377042 num hits=2 minimum score=0.98 
#  Using CHEMBL377042 CHEMBL212053
972 . 1 35 39 22.26 Cl-c1:c:c:c(-c2:c:c:c3:c(:n(-c4:c:c:c(-N5-C-C-C(-N-N(-C-C)-C-C)-C-5):n:c:4):n:c:c:3:c:2)=O):c:c:1
#   query=CHEMBL1573155 num hits=2 minimum score=0.98 
#  Using CHEMBL1573155 CHEMBL1521908
973 . 1 18 19 0.13 O1-c2:c:c:c:c:c:2-N(-C-C-C(-N-C-C)=O)-C(-C-1)=O
#   query=CHEMBL417463 num hits=2 minimum score=1.00 
#  Using CHEMBL1207583 CHEMBL417463
974 . 1 26 28 0.32 Br-c1:c:c:c:c(-C=C-N-C(-N-C2-C(-N3-C(-C(-O)=O)-C(-S-C-3-2)(-C)-C)=O)=O):c:1
#   query=CHEMBL56890 num hits=2 minimum score=0.92 
#  Using CHEMBL56890 CHEMBL56650
975 . 1 20 22 0.25 O-c1:c:c:c2:c(:c:c(-C-c3:c:c:c(-O):c:c:3):o:c:2:c:1)=O
## Total: 975/2114.4s (0.5/s) Complete: 938/1004.4s (0.9/s) Incomplete: 0/0.0s Fail: 37 Kill: 0
#   query=CHEMBL1906991 num hits=2 minimum score=0.99 
#  Using CHEMBL1906991 CHEMBL1883266
976 . 1 28 30 0.38 Cl-c1:c:c(-N2-C(-N)=N-C(-N)=N-C-2(-C)-C):c:c:c:1-O-C-C(-N-c1:c:c:c:c:c:1)=O
#   query=CHEMBL374782 num hits=2 minimum score=0.98 
#  Using CHEMBL374782 CHEMBL376067
977 . 1 29 32 1.40 Cl-c1:c:c:c2:n(-S(-c3:c:c:c(-C):c:c:3)(=O)=O):c3:c:c(-C(-C)-C(-O)=O):c:c:c:3:c:2:c:1
#   query=CHEMBL1880320 num hits=2 minimum score=0.96 
#  Using CHEMBL1880320 CHEMBL1409709
978 . 1 30 33 0.81 N1(-C-C-N(-C-c2:o:c:c(-O-C-c3:c:c:c:c(-C):c:3):c(:c:2)=O)-C-C-1)-C(-c1:o:c:c:c:1)=O
#   query=CHEMBL1731139 num hits=2 minimum score=0.76 
#  Using CHEMBL1731139 CHEMBL1557168
979 . 1 19 19 0.01 S(-N-N-C(-C-C-C(-N-C)=O)=O)(-c1:c:c:c:c:c:1)(=O)=O
#   query=CHEMBL1546434 num hits=2 minimum score=0.97 
#  Using CHEMBL1546434 CHEMBL1360215
980 . 1 20 21 0.04 o1:n:c(-C):c(-C-N(-c2:c:c:c:c:c:2)-C(-S)=N-C-C):c:1-C
#   query=CHEMBL370298 num hits=2 minimum score=1.00 
#  Using CHEMBL370298 CHEMBL234370
981 . 1 41 45 19.10 S(-N(-C-C1-C-C-N(-C(-O-C-C)=O)-C-C-1)-C1-C-c2:c:c(-C#N):c:c:c:2-N(-C-c2:n(-C):c:n:c:2)-C-1)(-c1:n:c:n(-C):c:1)(=O)=O
#   query=CHEMBL1404845 num hits=2 minimum score=0.99 
#  Using CHEMBL1404845 CHEMBL1497910
982 . 1 26 28 0.31 Cl-c1:c:c:c(-c2:n:n(-C-C-C(-N-C-C-C)=O):c(:c3:c:c:c:c:c:3:2)=O):c:c:1
#   query=CHEMBL1893312 num hits=2 minimum score=0.99 
#  Using CHEMBL1893312 CHEMBL1879968
983 . 1 33 35 0.33 F-c1:c:c:c(-S-C-C-C(-N(-c2:c(:n:c(:n(-C-c3:c:c:c:c:c:3):c:2-N)=O)=O)-C-C-C-C)=O):c:c:1
#   query=CHEMBL1681835 num hits=2 minimum score=0.98 
#  Using CHEMBL1681835 CHEMBL1681882
984 . 1 33 36 1.72 F-c1:c:c(-Cl):c:c:c:1-C-N1-C-C-C(-N2-C-C-N(-c3:n:c:c(-C(-N-C)=O):c:c:3-Cl)-C-C-2-C)-C-C-1
#   query=CHEMBL1464185 num hits=2 minimum score=0.83 
#  Using CHEMBL1464185 CHEMBL80049
985 . 1 16 17 0.05 O=C(-N1-C-C-C(-C-c2:c:c:c:c:c:2)-C-C-1)-C
#   query=CHEMBL1596163 num hits=2 minimum score=0.81 
#  Using CHEMBL1596163 CHEMBL1470621
986 . 1 17 18 0.09 S(-N1-C-C-N(-C)-C-C-1)(-c1:c:n(-C):n:c:1-C)(=O)=O
#   query=CHEMBL285857 num hits=2 minimum score=0.98 
#  Using CHEMBL285857 CHEMBL34101
987 . 1 45 48 1.80 Cl-c1:c:c(-C(-N-C(-C-C-C(-N-C(-C-C-C(-O)=O)-C(-N-C2-C-C-C(-C)-C-C-2)=O)=O)-C(-N2-C-C-C3(-C-C-C-C-3)-C-C-2)=O)=O):c:c(-Cl):c:1
#   query=CHEMBL116897 num hits=2 minimum score=0.84 
#  Using CHEMBL116897 CHEMBL325269
988 . 1 38 40 0.24 P(-O-C-c1:c:c:c:c:c:1)(-O-C-c1:c:c:c:c:c:1)(-O-C-C(-O-C-C)-C-S(-O)-C-C(-O-C-c1:c:c:c:c:c:1)=O)=O
#   query=CHEMBL1730520 num hits=2 minimum score=0.89 
#  Using CHEMBL1730520 CHEMBL564289
989 . 1 26 28 0.13 N(-C(-C-c1:c2:c:c:c:c:c:2:n:c:1)-C(-N-C-C)=O)-C(-O-c1:c:c:c:c:c:1)=O
#   query=CHEMBL35588 num hits=2 minimum score=0.96 
#  Using CHEMBL35588 CHEMBL89683
990 . 1 28 31 0.35 N(-C-c1:c:c:c(-N-c2:c3:c:c:c:c:c:3:n:c3:c:c:c:c:c:3:2):c:c:1)-C-C-C-C-C
#   query=CHEMBL362415 num hits=2 minimum score=0.96 
#  Using CHEMBL362415 CHEMBL185060
991 . 1 20 23 0.34 N1-C2-C-C-C-1-C(-c1:c:c(-c3:c:c:c:c:c:3):c(-F):n:c:1)-C-2
#   query=CHEMBL536228 num hits=2 minimum score=1.00 
#  Using CHEMBL536228 CHEMBL530669
992 . 1 25 27 0.47 N1(-C-C=C(-c2:c3:c:c:c:c:c:3:n:c:2-C)-C-C-1)-C-C-C-C-C-C-C-C-C
#   query=CHEMBL566916 num hits=2 minimum score=0.99 
#  Using CHEMBL566916 CHEMBL568000
993 . 1 29 31 0.49 O(-c1:c:c:c(-N-c2:n3:n:c:c:c:3:c(-C#N):c(-N-C(-C-C)-C-C-N):c:2-C):c:c:1)-C-C
#   query=CHEMBL1642223 num hits=2 minimum score=0.94 
#  Using CHEMBL1642223 CHEMBL371487
994 . 1 23 24 0.28 O(-C)-c1:c(-O-C):c:c(-C=C-c2:c:c:c(-O-C):c(-O):c:2):c:c:1-O-C
#   query=CHEMBL1529280 num hits=2 minimum score=0.93 
#  Using CHEMBL1529280 CHEMBL1895708
995 . 1 16 17 0.13 O-c1:c:c:c:c(-C2-C-C(-C)(-C)-C-C(-C=2)=O):c:1
#   query=CHEMBL1257585 num hits=2 minimum score=0.97 
#  Using CHEMBL1257585 CHEMBL1256235
996 . 1 20 22 0.27 n1(-C-c2:c:c:c:c(-O):c:2):c2:c:c(-C-C):c:c:c:2:o:c:1=O
#   query=CHEMBL1852198 num hits=2 minimum score=0.98 
#  Using CHEMBL1852198 CHEMBL1852200
997 . 1 23 25 0.30 s1:c:c(-N-C(-C(-N)-C-C-C)=O):c2-C(-c3:c:c:c:c:c:3-C(-c:1:2)=O)=O
#   query=CHEMBL370190 num hits=2 minimum score=0.99 
#  Using CHEMBL370190 CHEMBL203367
998 . 1 27 30 1.49 Cl-c1:c:c:c2:c(-N3-N=C(-c4:c:c:c:c:c:4)-C-C-3(-O)-C(-F)(-F)-F):c:c:n:c:2:c:1
#   query=CHEMBL1730997 num hits=2 minimum score=0.96 
#  Using CHEMBL1730997 CHEMBL1566765
999 . 1 27 30 0.49 S(-N1-c2:c:c:c:c:c:2-C-C-1)(-c1:c:c:c:c(-C(-N-C-c2:o:c:c:c:2)=O):c:1)(=O)=O
#   query=CHEMBL491741 num hits=2 minimum score=0.90 
#  Using CHEMBL491741 CHEMBL493437
1000 . 1 31 32 0.15 O(-C)-c1:c:c(-C-C(-N-C(-N-C(-N-c2:c:c:c:c:c:2)=N-C#N)-C(-C)(-C)-C)=O):c:c:c:1-O-C
## Total: 1000/2145.6s (0.5/s) Complete: 963/1035.6s (0.9/s) Incomplete: 0/0.0s Fail: 37 Kill: 0
#  
#           Summary
#  
#  Total 1000 in 2145.57 seconds (0.5/second)
#      24583 atoms 26426 bonds; average 24.6 atoms 26.4 bonds
#  Complete 963 in 1035.57 seconds (0.9/second)
#      24583 atoms 26426 bonds; average 25.5 atoms 27.4 bonds
#  Incomplete 0 in 0.00 seconds (N/A/second)
#      0 atoms 0 bonds; average N/A atoms N/A bonds
#  Fail 37 in 1110.00 seconds (average 30.0 sec)
#  Kill 0 in 0.00 seconds (average N/A sec)