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The dataset generation failed because of a cast error
Error code: DatasetGenerationCastError
Exception: DatasetGenerationCastError
Message: An error occurred while generating the dataset
All the data files must have the same columns, but at some point there are 512 new columns ({'143', '41', '59', '199', '415', '81', '36', '12', '196', '61', '291', '363', '327', '386', '339', '337', '292', '360', '204', '350', '404', '387', '473', '142', '320', '500', '132', '432', '131', '498', '451', '469', '479', '265', '375', '103', '241', '96', '122', '318', '270', '133', '90', '269', '287', '49', '4', '29', '319', '378', '370', '321', '329', '112', '245', '301', '426', '226', '353', '134', '91', '425', '471', '430', '119', '277', '299', '276', '236', '442', '381', '458', '44', '505', '167', '233', '449', '365', '93', '161', '459', '40', '220', '94', '38', '209', '203', '393', '463', '450', '503', '239', '228', '401', '76', '222', '395', '83', '497', '254', '208', '113', '31', '106', '317', '79', '286', '322', '74', '192', '63', '483', '128', '382', '394', '494', '308', '147', '354', '9', '193', '418', '297', '159', '392', '307', '406', '8', '77', '104', '293', '373', '168', '435', '416', '402', '289', '312', '367', '214', '249', '371', '253', '247', '466', '66', '366', '315', '259', '60', '28', '117', '152', '423', '163', '156', '335', '185', '14', '285', '37', '398', '388', '71', '379', '275', '491', '141', '84', '62', '310', '58', '343', '129', '72', '235', '100', '223', '169', '146', '305', '263', '252', '242', '34', '338', '294', '408', '68', '158', '487', '51', '25', '23', '237', '496', '184', '331', '478', '405', '80', '511', '400', '1', '311', '123', '345', '149', '172', '414', '328', '495', '140', '70', '101', '107', '229', '256', '499', '377', '121',
...
68', '467', '114', '52', '362', '43', '506', '391', '390', '389', '176', '35', '190', '324', '284', '440', '187', '380', '162', '3', '465', '427', '272', '346', '99', '475', '420', '437', '10', '191', '67', '139', '181', '349', '504', '110', '251', '26', '271', '246', '290', '212', '186', '434', '135', '97', '20', '248', '240', '493', '111', '17', '98', '33', '78', '174', '227', '488', '88', '453', '452', '160', '278', '281', '22', '342', '125', '7', '455', '144', '428', '87', '474', '18', '439', '178', '182', '306', '383', '216', '24', '21', '30', '47', '150', '54', '215', '202', '492', '424', '336', '268', '300', '2', '243', '330', '177', '489', '232', '443', '207', '302', '250', '376', '120', '92', '385', '11', '211', '309', '355', '262', '413', '50', '82', '198', '447', '486', '509', '461', '102', '225', '348', '231', '314', '127', '421', '477', '42', '410', '75', '313', '213', '482', '188', '89', '296', '85', '431', '359', '374', '333', '403', '325', '48', '115', '357', '95', '179', '283', '205', '446', '502', '476', '234', '180', '15', '384', '267', '334', '397', '166', '194', '462', '27', '361', '238', '39', '407', '65', '257', '157', '201', '155', '364', '224', '32', '55', '255', '145', '369', '444', '508', '230', '412', '472', '183', '210', '46', '126', '171', '436', '218', '64', '260', '13', '457', '273', '244', '173', '195', '197', '464', '19', '445', '358', '164', '69', '303', '344', '352', '399', '86', '138', '411', '45', '356', '206', '441', '351', '151', '130'}) and 4 missing columns ({'logp', 'canonical_smiles', 'mw', 'length'}).
This happened while the csv dataset builder was generating data using
hf://datasets/introvoyz041/cheminformatics/data/cuchem/cuchem/data/fingerprints_zinc15_test.csv (at revision d9386929173208809029429aaf902f757ab30a88)
Please either edit the data files to have matching columns, or separate them into different configurations (see docs at https://hf.co/docs/hub/datasets-manual-configuration#multiple-configurations)
Traceback: Traceback (most recent call last):
File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/builder.py", line 1871, in _prepare_split_single
writer.write_table(table)
File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/arrow_writer.py", line 643, in write_table
pa_table = table_cast(pa_table, self._schema)
File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/table.py", line 2293, in table_cast
return cast_table_to_schema(table, schema)
File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/table.py", line 2241, in cast_table_to_schema
raise CastError(
datasets.table.CastError: Couldn't cast
index: int64
0: double
1: double
2: double
3: double
4: double
5: double
6: double
7: double
8: double
9: double
10: double
11: double
12: double
13: double
14: double
15: double
16: double
17: double
18: double
19: double
20: double
21: double
22: double
23: double
24: double
25: double
26: double
27: double
28: double
29: double
30: double
31: double
32: double
33: double
34: double
35: double
36: double
37: double
38: double
39: double
40: double
41: double
42: double
43: double
44: double
45: double
46: double
47: double
48: double
49: double
50: double
51: double
52: double
53: double
54: double
55: double
56: double
57: double
58: double
59: double
60: double
61: double
62: double
63: double
64: double
65: double
66: double
67: double
68: double
69: double
70: double
71: double
72: double
73: double
74: double
75: double
76: double
77: double
78: double
79: double
80: double
81: double
82: double
83: double
84: double
85: double
86: double
87: double
88: double
89: double
90: double
91: double
92: double
93: double
94: double
95: double
96: double
97: double
98: double
99: double
100: double
101: double
102: double
103: double
104: double
105: double
106: double
107: double
108: double
109: double
110: double
111: double
112: double
113: double
114: double
115: double
116: double
117: double
118: double
119: double
120: double
121: double
122: double
123: double
124: double
125: double
126: double
127: double
128: double
129: double
130: double
131: double
132: double
1
...
ble
396: double
397: double
398: double
399: double
400: double
401: double
402: double
403: double
404: double
405: double
406: double
407: double
408: double
409: double
410: double
411: double
412: double
413: double
414: double
415: double
416: double
417: double
418: double
419: double
420: double
421: double
422: double
423: double
424: double
425: double
426: double
427: double
428: double
429: double
430: double
431: double
432: double
433: double
434: double
435: double
436: double
437: double
438: double
439: double
440: double
441: double
442: double
443: double
444: double
445: double
446: double
447: double
448: double
449: double
450: double
451: double
452: double
453: double
454: double
455: double
456: double
457: double
458: double
459: double
460: double
461: double
462: double
463: double
464: double
465: double
466: double
467: double
468: double
469: double
470: double
471: double
472: double
473: double
474: double
475: double
476: double
477: double
478: double
479: double
480: double
481: double
482: double
483: double
484: double
485: double
486: double
487: double
488: double
489: double
490: double
491: double
492: double
493: double
494: double
495: double
496: double
497: double
498: double
499: double
500: double
501: double
502: double
503: double
504: double
505: double
506: double
507: double
508: double
509: double
510: double
511: double
-- schema metadata --
pandas: '{"index_columns": [{"kind": "range", "name": null, "start": 0, "' + 54934
to
{'index': Value(dtype='int64', id=None), 'canonical_smiles': Value(dtype='string', id=None), 'length': Value(dtype='int64', id=None), 'logp': Value(dtype='float64', id=None), 'mw': Value(dtype='float64', id=None)}
because column names don't match
During handling of the above exception, another exception occurred:
Traceback (most recent call last):
File "/src/services/worker/src/worker/job_runners/config/parquet_and_info.py", line 1436, in compute_config_parquet_and_info_response
parquet_operations = convert_to_parquet(builder)
File "/src/services/worker/src/worker/job_runners/config/parquet_and_info.py", line 1053, in convert_to_parquet
builder.download_and_prepare(
File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/builder.py", line 925, in download_and_prepare
self._download_and_prepare(
File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/builder.py", line 1001, in _download_and_prepare
self._prepare_split(split_generator, **prepare_split_kwargs)
File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/builder.py", line 1742, in _prepare_split
for job_id, done, content in self._prepare_split_single(
File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/builder.py", line 1873, in _prepare_split_single
raise DatasetGenerationCastError.from_cast_error(
datasets.exceptions.DatasetGenerationCastError: An error occurred while generating the dataset
All the data files must have the same columns, but at some point there are 512 new columns ({'143', '41', '59', '199', '415', '81', '36', '12', '196', '61', '291', '363', '327', '386', '339', '337', '292', '360', '204', '350', '404', '387', '473', '142', '320', '500', '132', '432', '131', '498', '451', '469', '479', '265', '375', '103', '241', '96', '122', '318', '270', '133', '90', '269', '287', '49', '4', '29', '319', '378', '370', '321', '329', '112', '245', '301', '426', '226', '353', '134', '91', '425', '471', '430', '119', '277', '299', '276', '236', '442', '381', '458', '44', '505', '167', '233', '449', '365', '93', '161', '459', '40', '220', '94', '38', '209', '203', '393', '463', '450', '503', '239', '228', '401', '76', '222', '395', '83', '497', '254', '208', '113', '31', '106', '317', '79', '286', '322', '74', '192', '63', '483', '128', '382', '394', '494', '308', '147', '354', '9', '193', '418', '297', '159', '392', '307', '406', '8', '77', '104', '293', '373', '168', '435', '416', '402', '289', '312', '367', '214', '249', '371', '253', '247', '466', '66', '366', '315', '259', '60', '28', '117', '152', '423', '163', '156', '335', '185', '14', '285', '37', '398', '388', '71', '379', '275', '491', '141', '84', '62', '310', '58', '343', '129', '72', '235', '100', '223', '169', '146', '305', '263', '252', '242', '34', '338', '294', '408', '68', '158', '487', '51', '25', '23', '237', '496', '184', '331', '478', '405', '80', '511', '400', '1', '311', '123', '345', '149', '172', '414', '328', '495', '140', '70', '101', '107', '229', '256', '499', '377', '121',
...
68', '467', '114', '52', '362', '43', '506', '391', '390', '389', '176', '35', '190', '324', '284', '440', '187', '380', '162', '3', '465', '427', '272', '346', '99', '475', '420', '437', '10', '191', '67', '139', '181', '349', '504', '110', '251', '26', '271', '246', '290', '212', '186', '434', '135', '97', '20', '248', '240', '493', '111', '17', '98', '33', '78', '174', '227', '488', '88', '453', '452', '160', '278', '281', '22', '342', '125', '7', '455', '144', '428', '87', '474', '18', '439', '178', '182', '306', '383', '216', '24', '21', '30', '47', '150', '54', '215', '202', '492', '424', '336', '268', '300', '2', '243', '330', '177', '489', '232', '443', '207', '302', '250', '376', '120', '92', '385', '11', '211', '309', '355', '262', '413', '50', '82', '198', '447', '486', '509', '461', '102', '225', '348', '231', '314', '127', '421', '477', '42', '410', '75', '313', '213', '482', '188', '89', '296', '85', '431', '359', '374', '333', '403', '325', '48', '115', '357', '95', '179', '283', '205', '446', '502', '476', '234', '180', '15', '384', '267', '334', '397', '166', '194', '462', '27', '361', '238', '39', '407', '65', '257', '157', '201', '155', '364', '224', '32', '55', '255', '145', '369', '444', '508', '230', '412', '472', '183', '210', '46', '126', '171', '436', '218', '64', '260', '13', '457', '273', '244', '173', '195', '197', '464', '19', '445', '358', '164', '69', '303', '344', '352', '399', '86', '138', '411', '45', '356', '206', '441', '351', '151', '130'}) and 4 missing columns ({'logp', 'canonical_smiles', 'mw', 'length'}).
This happened while the csv dataset builder was generating data using
hf://datasets/introvoyz041/cheminformatics/data/cuchem/cuchem/data/fingerprints_zinc15_test.csv (at revision d9386929173208809029429aaf902f757ab30a88)
Please either edit the data files to have matching columns, or separate them into different configurations (see docs at https://hf.co/docs/hub/datasets-manual-configuration#multiple-configurations)Need help to make the dataset viewer work? Make sure to review how to configure the dataset viewer, and open a discussion for direct support.
index
int64 | canonical_smiles
string | length
int64 | logp
float64 | mw
float64 |
|---|---|---|---|---|
0 | Cn1c(CN2CC(NC(=O)[C@@H]3CC34CCCC4)C2)cc(=O)n(C)c1=O | 51 | -0.0353 | 346.200491 |
1 | CCCC[C@@](C)(F)C(=O)N(C)C1CCN(C(=O)c2nc[nH]n2)CC1 | 49 | 1.7861 | 339.207053 |
2 | C[C@H](C(=O)O)N(C)C(=O)C[C@H]1COCC[C@H]1NC(=O)OCC1c2ccccc2-c2ccccc21 | 68 | 3.2518 | 466.210387 |
3 | O=C(NCCc1ccc(F)cc1Cl)C1CCN(C(=O)/C=C/c2ccccc2)CC1 | 49 | 4.0898 | 414.151034 |
4 | CC(C)C[C@@H](NC(=O)Cc1cnn(C)c1)C(=O)Nc1cc[nH]n1 | 47 | 0.8553 | 318.180424 |
5 | CCCN(C)c1nnc([C@@H](C)Oc2cccc(C)c2C)n1CCCOC | 43 | 3.91764 | 360.252526 |
6 | CC[C@@H](NCc1ccnn1C)C(C)(C)O | 28 | 1.0592 | 211.168462 |
7 | COC(=O)c1cnc(NC(=O)C[C@@H]2CCC[C@@H](C)C2)c(Cl)c1 | 49 | 3.6765 | 324.12407 |
8 | CCCC(=O)N1CCC(C2(NC(=O)CN3C(=O)CCC3=O)CC2)CC1 | 45 | 0.8229 | 349.200156 |
9 | NC(=O)[C@H]1CC[C@@H](NC(=O)NCCC[C@@H]2CCOC2)C1 | 46 | 0.7563 | 283.189592 |
10 | CO[C@@H](CS(=O)(=O)N1CCSC[C@@H]1CC(=O)O)C1CCCCC1 | 48 | 1.8036 | 365.133065 |
11 | CC1(C)CC(NC(=O)N2C[C@@H](CO)[C@H](C(F)(F)F)C2)C1 | 48 | 1.9872 | 294.155513 |
12 | CN(C(=O)/C=C\c1ccccc1)C1(C#N)CCCCC1 | 35 | 3.38468 | 268.157563 |
13 | CN(c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1Cc1cccc(F)c1)[C@H]1CCOC1 | 61 | 1.0235 | 439.168954 |
14 | CC(C)(C)C1CCC(CNC(=O)N2CCO[C@@H]3C[C@H]32)CC1 | 45 | 3.0216 | 294.230728 |
15 | C[C@H]1CCN(CC(=O)NC[C@]2(O)CCN(CCOCCO)C2)C1 | 43 | -1.1099 | 329.231456 |
16 | O=C(OC[C@@H]1CCN1C1CCOCC1)c1cccn2nccc12 | 39 | 1.7444 | 315.158292 |
17 | C=C(C)[C@@H]1OCC[C@@H]1C(=O)NC/C=C\CNC(=O)[C@H]1CCN(C)C1=O | 58 | 0.2345 | 349.200156 |
18 | CC(=O)Nc1cccc([C@H](C)NC(=O)C[C@@H](N)c2ccccc2)c1 | 49 | 2.9123 | 325.179027 |
19 | CO[C@H](CCN)C(=O)NCC[C@@H]1CCCS1(=O)=O | 38 | -0.5663 | 278.130028 |
20 | CC(C)NC(=O)NCCN(C)C[C@@H](C)NC(=O)C[C@@H]1CCNC1=O | 49 | -0.3433 | 341.24269 |
21 | COCC(=O)N1CC[C@H]2CCN(C(=O)c3scnc3Cl)C[C@H]21 | 45 | 1.5059 | 343.07574 |
22 | CN(C)c1ccc(Cn2c(COc3ccc(C#N)cc3)nnc2N(C)Cc2ncc(Cl)n2C)cn1 | 57 | 3.26138 | 491.194884 |
23 | CSCC[C@@H](NC(=O)c1cccc(C)c1)C(=O)NCC[C@H]1CCCN(C)C1 | 52 | 2.69462 | 391.229348 |
24 | C[C@H](C(=O)N[C@H](C)[C@@H]1Oc2ccccc2[C@@H]1C)c1ccccc1F | 55 | 3.9986 | 327.163457 |
25 | CC(=O)c1ccc(OC(=O)c2ccc(Cn3cc(Br)cn3)cc2)cc1 | 44 | 4.1157 | 398.026604 |
26 | CN1CCC(Oc2ccc(NC(=O)Cc3ccc(F)cc3Cl)cc2)CC1 | 42 | 4.1333 | 376.135384 |
27 | CC[C@@H](CNC(=O)[C@H]1CC(=O)N(CCN(C)C)C1)Oc1cccc(C)c1 | 53 | 1.67872 | 361.236542 |
28 | Cc1nnc(N2CC[C@@H](C(C)C)C2)n1C[C@H]1OCCC1(C)C | 45 | 2.88392 | 306.241962 |
29 | CC[C@H](CNC(=O)c1cncnc1C(C)C)NCc1cccnc1 | 39 | 2.2932 | 327.20591 |
30 | COC(=O)c1cccc(NC(=O)[C@@H]2CCc3cc(Br)ccc32)c1OC | 47 | 3.9128 | 403.04192 |
31 | Cc1cc(CN(C)C[C@@H](C)NC(=O)C(C)(C)C(F)F)no1 | 43 | 2.21082 | 303.175833 |
32 | CC(C)C[C@H](NC(=O)N[C@@H]1CCc2ncc(Br)n2C1)c1ccccc1 | 50 | 4.047 | 404.121174 |
33 | CCn1cc([C@H](C)N[C@@H](C)CCc2cccc(C(F)(F)F)c2)cn1 | 49 | 4.5937 | 339.192232 |
34 | COC(=O)[C@H]1Cc2ccccc2CN1C(=O)CN1CCC(N2CCN(C(C)C)CC2)CC1 | 56 | 1.6033 | 442.294391 |
35 | CCSCC[C@H](C)N[C@H](C)c1ccc2c(c1)OCC(=O)N2 | 42 | 3.1998 | 308.155849 |
36 | CCC(CC)(Cn1c(-c2cccc(C)n2)nnc1N1CCCN(C(C)=O)CC1)OC | 50 | 2.91232 | 414.274324 |
37 | C[C@H](NC[C@H]1CCNC(=O)CC1)c1ccc(-c2cccc(-c3nn[nH]n3)c2)cc1 | 59 | 3.1006 | 390.216809 |
38 | CC[C@@H](CNC(=O)CCc1ccccn1)NC(=O)[C@H](C)C(C)(F)F | 49 | 2.3165 | 341.191483 |
39 | C[C@@H](CNC(=O)CCN(C)C)NC(=O)c1cc2ncccc2o1 | 42 | 1.014 | 318.169191 |
40 | CCCNC(=O)CN1CCC(NC(=O)Nc2ccc(NC(=O)CN3CCOCC3)cc2)CC1 | 52 | 1.0694 | 460.279804 |
41 | O=C(NCc1ncccc1F)C(=O)N[C@H]1C[C@H](c2ccc(C(F)(F)F)cc2)C1 | 56 | 2.9181 | 395.12569 |
42 | CCCn1nc(C)cc1-c1cnc(C)c(C(=O)OC)c1 | 34 | 2.75854 | 273.147727 |
43 | Cn1ncc(C(F)(F)F)c1CNC(=O)c1cc(N2CCCC2=O)cc(C(F)(F)F)c1 | 54 | 3.5145 | 434.117745 |
44 | Cn1cccc1-c1nnc(N2CCC[C@H](c3cc4ccccc4[nH]3)C2)n1C[C@@H]1CCCCO1 | 62 | 4.718 | 444.26376 |
45 | C[C@@H]1[C@H](C(=O)O)CCN1S(=O)(=O)CCc1c(F)cccc1F | 48 | 1.6321 | 333.084635 |
46 | O=C(O)c1ncoc1CCC(=O)N(Cc1ccc2c(c1)OCO2)c1ccccc1 | 47 | 3.2675 | 394.116486 |
47 | COC[C@@H]1CCN(C(=O)C(=O)NCC[C@H]2C[C@H](C)O[C@H](C)C2)C1 | 56 | 1.1912 | 326.220557 |
48 | CN(C)C1(CNC(=O)Cn2cc3ccccc3n2)CCCCCC1 | 37 | 2.8071 | 328.226312 |
49 | CC(C)(C)NC(=O)[C@H]1CCCN1C(=O)CCCN1C(=O)CNC1=O | 46 | 0.2241 | 338.195405 |
50 | CN(C(=O)Cc1cnn(C)c1)[C@@H]1CCN(C(=O)[C@@H]2CCC(=O)NC2)C1 | 56 | -0.4519 | 347.19574 |
51 | CC(C)NS(=O)(=O)CCNC(=O)Nc1nc2c(s1)CCC2 | 38 | 1.0811 | 332.097683 |
52 | CO[C@@](C)(C(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)c1cncn1C)C2)c1cccc2ccccc12 | 72 | 3.3869 | 446.231791 |
53 | O=C(NC[C@@]12CCCO[C@@H]1CCN(C(=O)c1cocn1)C2)[C@H](F)Br | 54 | 1.4926 | 403.054296 |
54 | CCO[C@H](C(=O)N1CCC[C@H](C2CCCC2)C1)C1CC1 | 41 | 3.2303 | 279.219829 |
55 | COc1cccc(-n2nc(C)c([C@H]3COCCN3C(=O)c3cc(F)ccc3OC)c2C)c1 | 56 | 3.85914 | 439.190735 |
56 | CCOCCC(=O)N[C@@]1(C)CCN(C(=O)c2cc3n(n2)CCCC3)C1 | 47 | 1.3668 | 348.216141 |
57 | Cc1nc(C(=O)NCCNC(=O)Cc2cc(F)ccc2F)co1 | 37 | 1.34992 | 323.108148 |
58 | CC[C@H](N)c1ccccc1N1CCSC[C@H]1CO | 32 | 2.0105 | 266.145284 |
59 | CCc1cc(CCCn2nnc3cc(C)ccc3c2=O)on1 | 33 | 2.28312 | 298.142976 |
60 | COC(=O)NCC(=O)N1CCCC[C@H]1c1cc(NC(=O)c2cc3cn[nH]c3cn2)n[nH]1 | 60 | 1.3429 | 426.176401 |
61 | CC[C@@H](CNC(=O)[C@]1(C)CCNC1=O)NC(=O)COc1cccnc1 | 48 | -0.0024 | 348.179755 |
62 | OC[C@@H](NC[C@@H](O)COCc1ccccc1)c1cccc(Cl)c1 | 44 | 2.5407 | 335.128821 |
63 | Cc1cccc(C)c1NC(=O)C(=O)N1CCCC12CN(C(=O)c1cn(C)cc1C(F)(F)F)C2 | 60 | 3.11644 | 462.187875 |
64 | C[C@@H](OC(=O)C1(c2ccccc2)CC(=O)C1)C(=O)Nc1c(F)c(F)c(F)c(F)c1F | 62 | 3.5532 | 427.084299 |
65 | COC1CCC(CNC(=O)N[C@@H](C)c2cnccc2C)CC1 | 38 | 2.95542 | 305.210327 |
66 | N[C@H]1C[C@H](CNC(=O)N2CC[C@@H](NC(=O)NC3CC3)C2)C1 | 50 | -0.0308 | 295.200825 |
67 | C=CCCOC(=O)c1nn(-c2ccccc2F)c(C)cc1=O | 36 | 2.41292 | 302.106671 |
68 | O=C(NC[C@H]1CC[C@H](NC(=O)C2(C(F)F)CC2)CC1)[C@@H]1CC12CC2 | 57 | 2.623 | 340.196235 |
69 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)c1cscc1Br)C(=O)O | 47 | 3.2989 | 396.998341 |
70 | C=CCc1ccc(OC[C@@H](O)CN2CCC[C@H](S(N)(=O)=O)C2)c(OC)c1 | 54 | 0.9163 | 384.171893 |
71 | CC(C)C(=O)N[C@H]1CCCN(C(=O)[C@H](C)c2cncnc2)C1 | 46 | 1.3433 | 304.189926 |
72 | c1cc(-c2cncc(-c3ccc(N4CCCCC4)nc3)c2)ccn1 | 40 | 4.1959 | 316.168797 |
73 | Cc1ccc([C@H](NC(=O)N[C@H](c2ccccc2)C2CC2)c2ccccn2)cc1 | 53 | 4.92992 | 371.199762 |
74 | Cn1nc([C@H]2CCCO2)cc1NC(=O)C1(C2CCCCC2)CCCCC1 | 45 | 4.7409 | 359.257277 |
75 | C=CCCN1CC[C@H](NC(=O)Cn2ncn(C)c2=O)[C@@H](O)C1 | 46 | -1.2907 | 309.18009 |
76 | O=C(C(=O)N1CCCC2(C1)OCCO2)N1CC[C@@H](CF)C1 | 42 | 0.1699 | 300.148535 |
77 | COc1ccc(C)cc1NC(=O)[C@@H]1CCCN1C(=O)c1ccco1 | 43 | 2.83992 | 328.142307 |
78 | CCC(C)(CC)C(=O)N[C@@H]1CCN(c2nc(C)nc(C)c2C)C[C@H]1O | 51 | 2.28396 | 348.252526 |
79 | COc1ccc(C(=O)N[C@@]2(C)CN3CCC2CC3)cc1S(=O)(=O)NC1CC1 | 52 | 1.35 | 393.172227 |
80 | COC(=O)c1ncc(Nc2cc(I)c(C)cn2)cn1 | 32 | 2.31482 | 369.992674 |
81 | C[C@H]1OCC[C@@]1(C)NC(=O)c1csc(O)n1 | 35 | 1.146 | 242.072513 |
82 | CC[C@@H](C)[C@H](C(=O)NCc1ccn(C)n1)c1ccccc1 | 43 | 2.8662 | 285.184112 |
83 | Cc1cc(C)c2cc(C(=O)N3C[C@@H](C)[C@@H](CNC(C)C)C3)[nH]c2c1 | 56 | 3.49084 | 327.231063 |
84 | CC(C)CC(=O)OCn1cc(-c2nn[nH]n2)c(=O)c2ccccc21 | 44 | 1.7284 | 327.133139 |
85 | C=CCOCC1(CNCC)CCC(C)CC1 | 23 | 2.995 | 225.209264 |
86 | Cc1ncc(CC(=O)N2CC(N(C)C(=O)c3ncoc3C)C2)o1 | 41 | 0.80494 | 318.132805 |
87 | Cc1ccc(-c2cnc(COc3ccc(C#N)cc3)o2)cc1 | 36 | 4.1007 | 290.105528 |
88 | COC(=O)[C@H](NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12)C(C)(C)C | 63 | 1.4161 | 371.187877 |
89 | C[C@@H]1CCCC[C@H]1OCCn1c(N2CCC[C@H](c3ccnn3C)C2)nnc1C(C)(C)C | 60 | 4.2884 | 428.32636 |
90 | O=C(NC[C@H]1CCC[C@@H](O)C1)Nc1ccc2oc(C(=O)O)cc2c1 | 49 | 2.8036 | 332.137222 |
91 | CO[C@@H]1CN([C@@H](C)C(=O)NCC(C)C)C[C@H]1NC(=O)c1cn[nH]c1 | 57 | -0.0006 | 337.21139 |
92 | CC(C)c1nc([C@@H](C)NC(=O)C(=O)Nc2ccnn2Cc2ccsc2)n[nH]1 | 53 | 2.0503 | 387.147744 |
93 | C[C@H](C(=O)NCC[C@@H](C)NC(=O)C=C1CCCCC1)c1ccco1 | 48 | 3.2846 | 332.209993 |
94 | CCc1nc([C@H](C)N(C)[C@@H]2CCN(C(=O)CCN(C)C)C2)n[nH]1 | 52 | 0.9125 | 322.24811 |
95 | CC(C)(C)OC(=O)Nc1cccc(CN2C[C@H](C(N)=O)[C@@H](C(N)=O)C2)c1 | 58 | 1.0522 | 362.195405 |
96 | O=C1C[C@H](C(F)(F)F)N(C(=O)COC(=O)c2cccc(NC(=O)NC3CC3)c2)c2ccccc2N1 | 67 | 3.4336 | 490.146404 |
97 | C/C(=C\C(=O)N[C@H](C)CN(C)C(=O)c1ocnc1C)C1CC1 | 45 | 1.91602 | 305.173942 |
98 | CC(C)(C)[C@@H](NS(C)(=O)=O)C(=O)NC[C@H](O)c1ccccc1Br | 52 | 1.5626 | 406.05619 |
99 | CC1(C)CN(C(=O)C(=O)N[C@H]2CCN(c3ccc(F)cc3F)C2)CC(C)(C)O1 | 56 | 2.0757 | 395.202048 |
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