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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 5 new columns ({'file_path', 'node_coords', 'edges', 'raw_SMILES', 'mol_path'}) and 3 missing columns ({'num_atoms', 'InChI', 'pubchem_cid'}).
This happened while the csv dataset builder was generating data using
zip://train_uspto/train_uspto.csv::hf://datasets/CYF200127/MolNexTR@9ac2da6fa553e1d053af3d8d534b8a6c74b79749/train_uspto.zip
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 "/usr/local/lib/python3.12/site-packages/datasets/builder.py", line 1831, in _prepare_split_single
writer.write_table(table)
File "/usr/local/lib/python3.12/site-packages/datasets/arrow_writer.py", line 714, in write_table
pa_table = table_cast(pa_table, self._schema)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/usr/local/lib/python3.12/site-packages/datasets/table.py", line 2272, in table_cast
return cast_table_to_schema(table, schema)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/usr/local/lib/python3.12/site-packages/datasets/table.py", line 2218, in cast_table_to_schema
raise CastError(
datasets.table.CastError: Couldn't cast
file_path: string
mol_path: string
raw_SMILES: string
SMILES: string
node_coords: string
edges: string
-- schema metadata --
pandas: '{"index_columns": [{"kind": "range", "name": null, "start": 0, "' + 961
to
{'pubchem_cid': Value('int64'), 'InChI': Value('string'), 'SMILES': Value('string'), 'num_atoms': Value('int64')}
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 1334, in compute_config_parquet_and_info_response
parquet_operations, partial, estimated_dataset_info = stream_convert_to_parquet(
^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/src/services/worker/src/worker/job_runners/config/parquet_and_info.py", line 911, in stream_convert_to_parquet
builder._prepare_split(
File "/usr/local/lib/python3.12/site-packages/datasets/builder.py", line 1702, in _prepare_split
for job_id, done, content in self._prepare_split_single(
^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/usr/local/lib/python3.12/site-packages/datasets/builder.py", line 1833, 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 5 new columns ({'file_path', 'node_coords', 'edges', 'raw_SMILES', 'mol_path'}) and 3 missing columns ({'num_atoms', 'InChI', 'pubchem_cid'}).
This happened while the csv dataset builder was generating data using
zip://train_uspto/train_uspto.csv::hf://datasets/CYF200127/MolNexTR@9ac2da6fa553e1d053af3d8d534b8a6c74b79749/train_uspto.zip
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.
pubchem_cid
int64 | InChI
string | SMILES
string | num_atoms
int64 |
|---|---|---|---|
9,548,184
|
InChI=1S/C25H22BrNO8S/c1-14-4-8-17(9-5-14)36(30,31)27-25(29)35-24-22(28)18-13-16(32-2)7-11-20(18)34-23(24)15-6-10-21(33-3)19(26)12-15/h4-13,23-24H,1-3H3,(H,27,29)/t23-,24+/m0/s1
|
CC1=CC=C(C=C1)S(=O)(=O)NC(=O)O[C@H]2[C@@H](OC3=C(C2=O)C=C(C=C3)OC)C4=CC(=C(C=C4)OC)Br
| 36
|
2,424,528
|
InChI=1S/C16H12ClN3OS/c1-10(11-5-4-8-18-9-11)19-20-16(21)15-14(17)12-6-2-3-7-13(12)22-15/h2-9,19H,1H2,(H,20,21)
|
C=C(C1=CN=CC=C1)NNC(=O)C2=C(C3=CC=CC=C3S2)Cl
| 22
|
11,614,594
|
InChI=1S/C34H43F2N5O5S.ClH/c1-38(2)47(45,46)28-10-8-24(9-11-28)20-41-31(43)33(37-32(41)44)16-18-39(19-17-33)21-27-22-40(23-29(27)25-6-4-3-5-7-25)30(42)26-12-14-34(35,36)15-13-26;/h3-11,26-27,29H,12-23H2,1-2H3,(H,37,44);1H/t27-,29+;/m0./s1
|
CN(C)S(=O)(=O)C1=CC=C(C=C1)CN2C(=O)C3(CCN(CC3)C[C@H]4CN(C[C@@H]4C5=CC=CC=C5)C(=O)C6CCC(CC6)(F)F)NC2=O.Cl
| 48
|
5,083,280
|
InChI=1S/C35H33FN6O4S2/c1-21-7-8-22(2)29(14-21)41-32(19-37-34(44)24-15-26(45-3)17-27(16-24)46-4)38-39-35(41)48-20-33(43)42-30(23-9-11-25(36)12-10-23)18-28(40-42)31-6-5-13-47-31/h5-17,30H,18-20H2,1-4H3,(H,37,44)
|
CC1=CC(=C(C=C1)C)N2C(=NN=C2SCC(=O)N3C(CC(=N3)C4=CC=CS4)C5=CC=C(C=C5)F)CNC(=O)C6=CC(=CC(=C6)OC)OC
| 48
|
6,879,058
|
InChI=1S/C24H18ClN3O5S/c1-33-23(31)17-8-4-5-14(9-17)13-28-21(25)20(34-24(28)32)12-26-27-22(30)18-10-15-6-2-3-7-16(15)11-19(18)29/h2-12,29H,13H2,1H3,(H,27,30)/b26-12+
|
COC(=O)C1=CC=CC(=C1)CN2C(=C(SC2=O)/C=N/NC(=O)C3=CC4=CC=CC=C4C=C3O)Cl
| 34
|
4,501,509
|
InChI=1S/C20H19ClN2O4S/c1-11-6-12(2)8-14(7-11)27-10-17(24)22-23-20(25)19-18(21)15-5-4-13(26-3)9-16(15)28-19/h4-9H,10H2,1-3H3,(H,22,24)(H,23,25)
|
CC1=CC(=CC(=C1)OCC(=O)NNC(=O)C2=C(C3=C(S2)C=C(C=C3)OC)Cl)C
| 28
|
11,660,671
|
InChI=1S/C13H25O6PSSi/c1-17-20(14,18-2)13(11-12-9-7-6-8-10-12)21(15,16)19-22(3,4)5/h6-10H2,1-5H3
|
COP(=O)(C(=C=C1CCCCC1)S(=O)(=O)O[Si](C)(C)C)OC
| 22
|
170,156
|
InChI=1S/C37H46N6O10S2/c1-7-24-23(6)36(46)43-31(24)18-29-22(5)27(10-12-35(45)39-14-16-55(51,52)53)33(41-29)19-32-26(9-11-34(44)38-13-15-54(48,49)50)21(4)28(40-32)17-30-20(3)25(8-2)37(47)42-30/h7-8,17-18,33,40H,1-2,9-16,19H2,3-6H3,(H,38,44)(H,39,45)(H,42,47)(H,43,46)(H,48,49,50)(H,51,52,53)
|
CC1=C(C(N=C1C=C2C(=C(C(=O)N2)C)C=C)CC3=C(C(=C(N3)C=C4C(=C(C(=O)N4)C=C)C)C)CCC(=O)NCCS(=O)(=O)O)CCC(=O)NCCS(=O)(=O)O
| 55
|
13,748,458
|
InChI=1S/C9H9N3S/c1-13-9(11)12-8-4-2-7(6-10)3-5-8/h2-5H,1H3,(H2,11,12)
|
CSC(=NC1=CC=C(C=C1)C#N)N
| 13
|
63,653
|
InChI=1S/C28H27N5O/c1-20-29-23-13-5-3-11-21(23)28(34)33(20)25-15-7-4-12-22(25)27-30-24-14-6-8-16-26(24)32(27)19-31-17-9-2-10-18-31/h3-8,11-16H,2,9-10,17-19H2,1H3
|
CC1=NC2=CC=CC=C2C(=O)N1C3=CC=CC=C3C4=NC5=CC=CC=C5N4CN6CCCCC6
| 34
|
9,720,392
|
InChI=1S/C16H16Cl2N2O3S/c1-3-23-13-5-7-14(8-6-13)24(21,22)20-19-11(2)15-10-12(17)4-9-16(15)18/h4-10,20H,3H2,1-2H3/b19-11+
|
CCOC1=CC=C(C=C1)S(=O)(=O)N/N=C(\C)/C2=C(C=CC(=C2)Cl)Cl
| 24
|
7,929,629
|
InChI=1S/C24H20N4O2/c1-30-21-14-8-9-18(15-21)16-25-26-24(29)22-17-28(20-12-6-3-7-13-20)27-23(22)19-10-4-2-5-11-19/h2-17H,1H3,(H,26,29)/b25-16-
|
COC1=CC=CC(=C1)/C=N\NC(=O)C2=CN(N=C2C3=CC=CC=C3)C4=CC=CC=C4
| 30
|
1,017,605
|
InChI=1S/C21H26ClNO3/c1-2-24-21-12-17(13-23-14-19-4-3-11-25-19)7-10-20(21)26-15-16-5-8-18(22)9-6-16/h5-10,12,19,23H,2-4,11,13-15H2,1H3/t19-/m0/s1
|
CCOC1=C(C=CC(=C1)CNC[C@@H]2CCCO2)OCC3=CC=C(C=C3)Cl
| 26
|
12,649,269
|
InChI=1S/C14H15NO/c1-12(16)14-8-5-9-15(11-14)10-13-6-3-2-4-7-13/h2-8,11H,9-10H2,1H3
|
CC(=O)C1=CN(CC=C1)CC2=CC=CC=C2
| 16
|
4,404,933
|
InChI=1S/C18H35NO/c1-4-5-6-7-8-9-10-11-12-18(20)19-14-16(2)13-17(3)15-19/h16-17H,4-15H2,1-3H3
|
CCCCCCCCCCC(=O)N1CC(CC(C1)C)C
| 20
|
7,287,714
|
InChI=1S/C20H27N5O2S/c26-28(27,18-8-4-3-5-9-18)25-16-14-24(15-17-25)20-11-10-19(21-22-20)23-12-6-1-2-7-13-23/h3-5,8-11H,1-2,6-7,12-17H2
|
C1CCCN(CC1)C2=NN=C(C=C2)N3CCN(CC3)S(=O)(=O)C4=CC=CC=C4
| 28
|
11,686,111
|
InChI=1S/C36H37F6N3O2/c37-35(38,39)28-18-27(19-29(20-28)36(40,41)42)33(47)45-14-11-30(21-31(45)17-25-7-3-1-4-8-25)43-15-12-34(13-16-43)22-32(46)44(24-34)23-26-9-5-2-6-10-26/h1-10,18-20,30-31H,11-17,21-24H2
|
C1CN(C(CC1N2CCC3(CC2)CC(=O)N(C3)CC4=CC=CC=C4)CC5=CC=CC=C5)C(=O)C6=CC(=CC(=C6)C(F)(F)F)C(F)(F)F
| 47
|
1,294,834
|
InChI=1S/C15H15ClN4O4S/c1-7(12(22)18-10-5-3-4-9(16)6-10)25-15-19-13(23)11(14(24)20-15)17-8(2)21/h3-7,11H,1-2H3,(H,17,21)(H,18,22)(H,19,20,23,24)/t7-/m1/s1
|
C[C@H](C(=O)NC1=CC(=CC=C1)Cl)SC2=NC(=O)[C@@H](C(=O)N2)NC(=O)C
| 25
|
11,036,529
|
InChI=1S/C25H32N4/c1-20-19-29(25(27-20)17-22-12-6-3-7-13-22)15-9-8-14-23-18-26-24(28-23)16-21-10-4-2-5-11-21/h2-7,10-13,20,23H,8-9,14-19H2,1H3,(H,26,28)/t20-,23-/m0/s1
|
C[C@H]1CN(C(=N1)CC2=CC=CC=C2)CCCC[C@H]3CN=C(N3)CC4=CC=CC=C4
| 29
|
5,362,932
|
InChI=1S/C12H22ClNO/c13-11-9-7-5-3-1-2-4-6-8-10-12(11)14-15/h11,15H,1-10H2/b14-12-
|
C1CCCCC/C(=N/O)/C(CCCC1)Cl
| 15
|
31,267
|
InChI=1S/C16H28O2/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-16/h2,4H,1,3,5-15H2
|
C1CCCCOC(=O)CCCCCC=CCCC1
| 18
|
11,413,100
|
InChI=1S/C10H10FN3O/c11-8-3-1-2-7(6-8)4-5-9(15)14-10(12)13/h1-6H,(H4,12,13,14,15)/b5-4+
|
C1=CC(=CC(=C1)F)/C=C/C(=O)N=C(N)N
| 15
|
7,355,920
|
InChI=1S/C15H17ClN2O2S/c1-9(2)7-18-14(20)12-6-11(16)4-5-13(12)17-15(18)21-8-10(3)19/h4-6,9H,7-8H2,1-3H3
|
CC(C)CN1C(=O)C2=C(C=CC(=C2)Cl)N=C1SCC(=O)C
| 21
|
6,194,282
|
InChI=1S/C30H30N4O6S/c1-6-7-14-40-20-12-8-11-19(15-20)23-21(24(35)22-18(4)33-13-9-10-16(2)27(33)32-22)25(36)28(37)34(23)30-31-17(3)26(41-30)29(38)39-5/h8-13,15,23,35H,6-7,14H2,1-5H3/b24-21+
|
CCCCOC1=CC=CC(=C1)C2/C(=C(/C3=C(N4C=CC=C(C4=N3)C)C)\O)/C(=O)C(=O)N2C5=NC(=C(S5)C(=O)OC)C
| 41
|
8,985,327
|
InChI=1S/C24H24N2O4/c1-29-21-13-7-5-11-18(21)23-19(24(28)30-22-14-8-6-12-20(22)27)16-26(25-23)15-17-9-3-2-4-10-17/h2-5,7,9-11,13,16,22H,6,8,12,14-15H2,1H3/t22-/m1/s1
|
COC1=CC=CC=C1C2=NN(C=C2C(=O)O[C@@H]3CCCCC3=O)CC4=CC=CC=C4
| 30
|
9,270,843
|
InChI=1S/C18H13Cl2N3O4/c19-12-3-6-14(15(20)7-12)18(26)22-9-17(25)27-10-16(24)23-13-4-1-11(8-21)2-5-13/h1-7H,9-10H2,(H,22,26)(H,23,24)
|
C1=CC(=CC=C1C#N)NC(=O)COC(=O)CNC(=O)C2=C(C=C(C=C2)Cl)Cl
| 27
|
379,396
|
InChI=1S/C16H18N4O3/c1-15(2)13(18-16(3,4)20(15)23)12(10-17)19(22)14(21)11-8-6-5-7-9-11/h5-9,23H,1-4H3
|
CC1(C(=NC(N1O)(C)C)C(=[N+](C(=O)C2=CC=CC=C2)[O-])C#N)C
| 23
|
9,711,624
|
InChI=1S/C21H15N3O5/c25-20(16-5-2-1-3-6-16)23-22-14-15-9-11-19(12-10-15)29-21(26)17-7-4-8-18(13-17)24(27)28/h1-14H,(H,23,25)/b22-14+
|
C1=CC=C(C=C1)C(=O)N/N=C/C2=CC=C(C=C2)OC(=O)C3=CC(=CC=C3)[N+](=O)[O-]
| 29
|
3,263,381
|
InChI=1S/C21H20N2O4/c1-10(24)11-2-4-12(5-3-11)22-17(25)9-23-20(26)18-13-6-7-14(16-8-15(13)16)19(18)21(23)27/h2-7,13-16,18-19H,8-9H2,1H3,(H,22,25)
|
CC(=O)C1=CC=C(C=C1)NC(=O)CN2C(=O)C3C4C=CC(C3C2=O)C5C4C5
| 27
|
8,779,569
|
InChI=1S/C24H27N3O4/c1-5-27(14-22(29)26-20-9-7-19(8-10-20)25-17(4)28)13-18-12-23(30)31-24-16(3)15(2)6-11-21(18)24/h6-12H,5,13-14H2,1-4H3,(H,25,28)(H,26,29)/p+1
|
CC[NH+](CC1=CC(=O)OC2=C1C=CC(=C2C)C)CC(=O)NC3=CC=C(C=C3)NC(=O)C
| 31
|
5,918,414
|
InChI=1S/C23H17BrFN3O5/c24-16-7-9-20(33-22(30)10-8-17-4-3-11-32-17)15(12-16)13-27-28-21(29)14-26-23(31)18-5-1-2-6-19(18)25/h1-13H,14H2,(H,26,31)(H,28,29)/b10-8+,27-13-
|
C1=CC=C(C(=C1)C(=O)NCC(=O)N/N=C\C2=C(C=CC(=C2)Br)OC(=O)/C=C/C3=CC=CO3)F
| 33
|
831,421
|
InChI=1S/C18H17N3O4/c1-20(2)18(23)16(19-17(22)14-6-4-3-5-7-14)12-13-8-10-15(11-9-13)21(24)25/h3-12H,1-2H3,(H,19,22)
|
CN(C)C(=O)C(=CC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)C2=CC=CC=C2
| 25
|
10,871,307
|
InChI=1S/C19H24O3S/c1-18(2)15-8-10-19(18,17(21)12-15)13-23(22)11-9-16(20)14-6-4-3-5-7-14/h3-7,9,11,15,17,21H,8,10,12-13H2,1-2H3/b11-9+/t15-,17-,19-,23+/m1/s1
|
CC1([C@@H]2CC[C@]1([C@@H](C2)O)C[S@@](=O)/C=C/C(=O)C3=CC=CC=C3)C
| 23
|
11,210,938
|
InChI=1S/C19H26N2O/c1-21(13-12-17-8-4-2-5-9-17)15-19(16-22)20-14-18-10-6-3-7-11-18/h2-11,19-20,22H,12-16H2,1H3
|
CN(CCC1=CC=CC=C1)CC(CO)NCC2=CC=CC=C2
| 22
|
4,456,690
|
InChI=1S/C19H20N2O4S/c1-4-14(19(23)24)21-10-20-17-16(18(21)22)15(11(3)26-17)12-6-8-13(9-7-12)25-5-2/h6-10,14H,4-5H2,1-3H3,(H,23,24)/p-1
|
CCC(C(=O)[O-])N1C=NC2=C(C1=O)C(=C(S2)C)C3=CC=C(C=C3)OCC
| 26
|
6,539,492
|
InChI=1S/C17H11ClN2O4/c18-12-7-2-1-6-11(12)13-14(16(22)20-15(13)21)19-10-5-3-4-9(8-10)17(23)24/h1-8H,(H,23,24)(H2,19,20,21,22)
|
C1=CC=C(C(=C1)C2=C(C(=O)NC2=O)NC3=CC=CC(=C3)C(=O)O)Cl
| 24
|
11,378,071
|
InChI=1S/C19H22O6.C12H13NO2.C10H9N5O.C10H9NO2/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22;14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11;1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9;12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22);1-2,5-6,8,13H,3-4,7H2,(H,14,15);1-3,5-6H,4H2,(H2,11,12,13,14,15);1-4,6,11H,5H2,(H,12,13)/t10-,11+,12-,13-,16-,17+,18+,19-;;;/m1.../s1
|
C[C@@]12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O.C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O.C1=CC=C2C(=C1)C(=CN2)CC(=O)O.C1=COC(=C1)CNC2=NC=NC3=C2NC=N3
| 69
|
4,338,786
|
InChI=1S/C18H18Cl2N2O2/c1-3-17(15-10-7-13(19)11-16(15)20)21-22-18(23)12-5-8-14(9-6-12)24-4-2/h5-11H,3-4H2,1-2H3,(H,22,23)
|
CCC(=NNC(=O)C1=CC=C(C=C1)OCC)C2=C(C=C(C=C2)Cl)Cl
| 24
|
6,938,265
|
InChI=1S/C10H8Cl3N3O/c11-7-6(5-14)9(13)15-10(8(7)12)16-1-3-17-4-2-16/h1-4H2/p+1
|
C1COCCN1C2=C(C(=C(C(=[NH+]2)Cl)C#N)Cl)Cl
| 17
|
7,380,016
|
InChI=1S/C15H22ClNO2/c1-11-5-6-12(2)15(14(11)16)19-9-7-17-10-13-4-3-8-18-13/h5-6,13,17H,3-4,7-10H2,1-2H3/p+1/t13-/m0/s1
|
CC1=C(C(=C(C=C1)C)Cl)OCC[NH2+]C[C@@H]2CCCO2
| 19
|
10,653,778
|
InChI=1S/C44H66N16O10S3.ClH/c1-20-31(56-37(59-38(20)60(5)6)25(14-29(46)62)51-15-24(45)36(47)65)42(69)58-33(35(64)26-16-48-19-52-26)43(70)53-22(3)34(63)21(2)39(66)57-32(23(4)61)41(68)50-12-10-30-54-28(18-71-30)44-55-27(17-72-44)40(67)49-11-9-13-73(7)8;/h16-19,21-25,32-35,51,61,63-64H,9-15,45H2,1-8H3,(H9-,46,47,48,49,50,52,53,57,58,62,65,66,67,68,69,70);1H/t21-,22+,23+,24-,25-,32-,33-,34-,35-;/m0./s1
|
CC1=C(N=C(N=C1N(C)C)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)C(=O)N[C@@H]([C@H](C2=CN=CN2)O)C(=O)N[C@H](C)[C@H]([C@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCCC3=NC(=CS3)C4=NC(=CS4)C(=O)NCCC[S+](C)C)O.[Cl-]
| 74
|
1,910,746
|
InChI=1S/C23H25NO3/c1-25-22-12-11-18(16-23(22)26-2)13-14-24-17-19-7-6-10-21(15-19)27-20-8-4-3-5-9-20/h3-12,15-16,24H,13-14,17H2,1-2H3/p+1
|
COC1=C(C=C(C=C1)CC[NH2+]CC2=CC(=CC=C2)OC3=CC=CC=C3)OC
| 27
|
4,994,429
|
InChI=1S/C24H25N3OS/c1-3-9-18(10-4-1)17-28-20-13-7-15-27-23(20)26-22(21-14-8-16-29-21)24(27)25-19-11-5-2-6-12-19/h1,3-4,7-10,13-16,19,25H,2,5-6,11-12,17H2
|
C1CCC(CC1)NC2=C(N=C3N2C=CC=C3OCC4=CC=CC=C4)C5=CC=CS5
| 29
|
14,592,401
|
InChI=1S/C10H7.Tl/c1-2-6-10-8-4-3-7-9(10)5-1;/h1-7H;
|
C1=CC=C2C(=C1)C=CC=C2[Tl]
| 11
|
13,231,899
|
InChI=1S/C19H29NO2/c1-15(19(22)17-11-7-4-8-12-17)20-14-13-18(21)16-9-5-2-3-6-10-16/h4,7-8,11-12,15-16,19-20,22H,2-3,5-6,9-10,13-14H2,1H3
|
CC(C(C1=CC=CC=C1)O)NCCC(=O)C2CCCCCC2
| 22
|
9,587,028
|
InChI=1S/C16H15N3O5/c1-10-9-12(5-8-14(10)19(21)22)16(20)24-18-15(17)11-3-6-13(23-2)7-4-11/h3-9H,1-2H3,(H2,17,18)
|
CC1=C(C=CC(=C1)C(=O)O/N=C(/C2=CC=C(C=C2)OC)\N)[N+](=O)[O-]
| 24
|
1,029,830
|
InChI=1S/C24H27N5O4S/c1-16(2)29(23(32)18-4-6-20(33-3)7-5-18)14-22(31)28-24-27-19(15-34-24)12-21(30)26-13-17-8-10-25-11-9-17/h4-11,15-16H,12-14H2,1-3H3,(H,26,30)(H,27,28,31)
|
CC(C)N(CC(=O)NC1=NC(=CS1)CC(=O)NCC2=CC=NC=C2)C(=O)C3=CC=C(C=C3)OC
| 34
|
531,511
|
InChI=1S/C14H23Cl2NO4S/c1-21-14(20)11(17-12(18)6-2-4-8-15)10-22-13(19)7-3-5-9-16/h11H,2-10H2,1H3,(H,17,18)
|
COC(=O)C(CSC(=O)CCCCCl)NC(=O)CCCCCl
| 22
|
10,286,856
|
InChI=1S/C22H27NO3/c1-22(2,3)18-11-8-17(9-12-18)10-13-21(24)23-19-6-5-7-20(16-19)26-15-14-25-4/h5-13,16H,14-15H2,1-4H3,(H,23,24)/b13-10+
|
CC(C)(C)C1=CC=C(C=C1)/C=C/C(=O)NC2=CC(=CC=C2)OCCOC
| 26
|
8,909,931
|
InChI=1S/C16H13ClN2O6/c17-11-5-1-4-8-14(11)24-10-16(21)25-9-15(20)18-12-6-2-3-7-13(12)19(22)23/h1-8H,9-10H2,(H,18,20)
|
C1=CC=C(C(=C1)NC(=O)COC(=O)COC2=CC=CC=C2Cl)[N+](=O)[O-]
| 25
|
744,043
|
InChI=1S/C13H11BrFNO2S/c14-11-6-7-13(12(15)8-11)16-19(17,18)9-10-4-2-1-3-5-10/h1-8,16H,9H2
|
C1=CC=C(C=C1)CS(=O)(=O)NC2=C(C=C(C=C2)Br)F
| 19
|
13,310,871
|
InChI=1S/C16H26N4O2S2.2ClH/c1-2-17-16(24-14-8-20-5-11-22-12-6-20)18-15(1)23-13-7-19-3-9-21-10-4-19;;/h1-2H,3-14H2;2*1H
|
C1COCCN1CCSC2=NC(=NC=C2)SCCN3CCOCC3.Cl.Cl
| 26
|
3,322,099
|
InChI=1S/C21H17N5O3S/c1-29-19-7-5-17(6-8-19)25-20(16-9-11-22-12-10-16)23-24-21(25)30-14-15-3-2-4-18(13-15)26(27)28/h2-13H,14H2,1H3
|
COC1=CC=C(C=C1)N2C(=NN=C2SCC3=CC(=CC=C3)[N+](=O)[O-])C4=CC=NC=C4
| 30
|
11,066,508
|
InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h12-13,17-18,20-21H,2-11,14-16,19H2,1H3/b13-12+/t17-,18?/m0/s1
|
CCCCCCCCCCC/C=C/CCC([C@H](CO)N)O
| 21
|
8,958,101
|
InChI=1S/C21H23ClN2O4/c1-12-6-5-7-16(10-12)20(26)23-14(3)21(27)28-15(4)19(25)24-18-11-17(22)9-8-13(18)2/h5-11,14-15H,1-4H3,(H,23,26)(H,24,25)/t14-,15-/m0/s1
|
CC1=CC(=CC=C1)C(=O)N[C@@H](C)C(=O)O[C@@H](C)C(=O)NC2=C(C=CC(=C2)Cl)C
| 28
|
13,900,344
|
InChI=1S/C15H15N3/c1-12-11-18-10-9-16-14(15(18)17-12)8-7-13-5-3-2-4-6-13/h2-6,9-11H,7-8H2,1H3
|
CC1=CN2C=CN=C(C2=N1)CCC3=CC=CC=C3
| 18
|
11,869,797
|
InChI=1S/C11H12ClNO5S/c12-7-1-3-9(4-2-7)19(17,18)13-6-8(14)5-10(13)11(15)16/h1-4,8,10,14H,5-6H2,(H,15,16)/t8-,10-/m1/s1
|
C1[C@H](CN([C@H]1C(=O)O)S(=O)(=O)C2=CC=C(C=C2)Cl)O
| 19
|
7,314,084
|
InChI=1S/C18H13Cl2NO2/c19-14-8-4-9-15(20)18(14)21-17(22)11-23-16-10-3-6-12-5-1-2-7-13(12)16/h1-10H,11H2,(H,21,22)
|
C1=CC=C2C(=C1)C=CC=C2OCC(=O)NC3=C(C=CC=C3Cl)Cl
| 23
|
10,907,390
|
InChI=1S/C29H26N2O7/c1-17-7-11-19(12-8-17)27(33)36-16-24-23(38-28(34)20-13-9-18(2)10-14-20)15-25(37-24)31-22-6-4-3-5-21(22)26(32)30-29(31)35/h3-14,23-25H,15-16H2,1-2H3,(H,30,32,35)/t23-,24+,25+/m0/s1
|
CC1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H](C[C@@H](O2)N3C4=CC=CC=C4C(=O)NC3=O)OC(=O)C5=CC=C(C=C5)C
| 38
|
9,542,463
|
InChI=1S/C30H27Br2N3O4S/c1-19-3-11-26(12-4-19)40(38,39)35(24-9-7-23(8-10-24)33-20(2)36)18-25(37)17-34-29-13-5-21(31)15-27(29)28-16-22(32)6-14-30(28)34/h3-16,25,37H,17-18H2,1-2H3,(H,33,36)/t25-/m1/s1
|
CC1=CC=C(C=C1)S(=O)(=O)N(C[C@@H](CN2C3=C(C=C(C=C3)Br)C4=C2C=CC(=C4)Br)O)C5=CC=C(C=C5)NC(=O)C
| 40
|
7,324,925
|
InChI=1S/C6H8O/c1-5-3-2-4-6(5)7/h2,4-5H,3H2,1H3/t5-/m0/s1
|
C[C@H]1CC=CC1=O
| 7
|
14,202,143
|
InChI=1S/C8H5N7/c9-1-4-3-13-8-5(2-10)6(11)14-15(8)7(4)12/h3H,12H2,(H2,11,14)
|
C1=NC2=C(C(=NN2C(=C1C#N)N)N)C#N
| 15
|
10,457,954
|
InChI=1S/C26H26N8O2/c1-18(35)28-21-11-9-19(10-12-21)17-27-33-25-30-24(31-26(32-25)34-13-15-36-16-14-34)29-23-8-4-6-20-5-2-3-7-22(20)23/h2-12,17H,13-16H2,1H3,(H,28,35)(H2,29,30,31,32,33)/b27-17+
|
CC(=O)NC1=CC=C(C=C1)/C=N/NC2=NC(=NC(=N2)NC3=CC=CC4=CC=CC=C43)N5CCOCC5
| 36
|
7,297,196
|
InChI=1S/C25H32N2O4/c1-25(2,3)15-24(28)27(16-18-9-8-10-19(13-18)29-4)17-20-14-22(26-31-20)21-11-6-7-12-23(21)30-5/h6-13,20H,14-17H2,1-5H3/t20-/m0/s1
|
CC(C)(C)CC(=O)N(C[C@@H]1CC(=NO1)C2=CC=CC=C2OC)CC3=CC(=CC=C3)OC
| 31
|
8,185,342
|
InChI=1S/C20H21FN4OS/c1-4-25-18(17-8-6-5-7-13(17)2)23-24-20(25)27-14(3)19(26)22-16-11-9-15(21)10-12-16/h5-12,14H,4H2,1-3H3,(H,22,26)/t14-/m0/s1
|
CCN1C(=NN=C1S[C@@H](C)C(=O)NC2=CC=C(C=C2)F)C3=CC=CC=C3C
| 27
|
606,771
|
InChI=1S/C14H13F5O2/c1-6(7-4-2-3-5-7)21-14(20)8-9(15)11(17)13(19)12(18)10(8)16/h6-7H,2-5H2,1H3
|
CC(C1CCCC1)OC(=O)C2=C(C(=C(C(=C2F)F)F)F)F
| 21
|
1,656,892
|
InChI=1S/C22H18N2O3S/c1-2-18(22(26)27)24-13-23-20-19(21(24)25)17(12-28-20)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-13,18H,2H2,1H3,(H,26,27)/p-1/t18-/m1/s1
|
CC[C@H](C(=O)[O-])N1C=NC2=C(C1=O)C(=CS2)C3=CC=C(C=C3)C4=CC=CC=C4
| 28
|
2,805,165
|
InChI=1S/C9H7F2NO2/c1-5(13)12-9(14)8-6(10)3-2-4-7(8)11/h2-4H,1H3,(H,12,13,14)
|
CC(=O)NC(=O)C1=C(C=CC=C1F)F
| 14
|
8,998,666
|
InChI=1S/C20H23NO4/c1-13-7-5-8-14(2)18(13)21-19(22)15(3)25-20(23)17-10-6-9-16(11-17)12-24-4/h5-11,15H,12H2,1-4H3,(H,21,22)/t15-/m1/s1
|
CC1=C(C(=CC=C1)C)NC(=O)[C@@H](C)OC(=O)C2=CC=CC(=C2)COC
| 25
|
9,148,976
|
InChI=1S/C21H26N2O3/c1-17-6-5-9-19(14-17)26-16-21(24)22-20(18-7-3-2-4-8-18)15-23-10-12-25-13-11-23/h2-9,14,20H,10-13,15-16H2,1H3,(H,22,24)/t20-/m0/s1
|
CC1=CC(=CC=C1)OCC(=O)N[C@@H](CN2CCOCC2)C3=CC=CC=C3
| 26
|
2,524,341
|
InChI=1S/C19H22FN3O5S2/c20-16-4-1-2-6-18(16)30(27,28)23-13-3-5-17(23)19(24)22-12-11-14-7-9-15(10-8-14)29(21,25)26/h1-2,4,6-10,17H,3,5,11-13H2,(H,22,24)(H2,21,25,26)/t17-/m0/s1
|
C1C[C@H](N(C1)S(=O)(=O)C2=CC=CC=C2F)C(=O)NCCC3=CC=C(C=C3)S(=O)(=O)N
| 30
|
5,534,116
|
InChI=1S/C26H23N5O4/c1-17-3-5-19(6-4-17)16-35-23-13-9-21(10-14-23)24-15-25(29-28-24)26(32)30-27-18(2)20-7-11-22(12-8-20)31(33)34/h3-15H,16H2,1-2H3,(H,28,29)(H,30,32)/b27-18+
|
CC1=CC=C(C=C1)COC2=CC=C(C=C2)C3=NNC(=C3)C(=O)N/N=C(\C)/C4=CC=C(C=C4)[N+](=O)[O-]
| 35
|
10,712,067
|
InChI=1S/C17H26N2O3S/c1-5-19(6-2)11(4)15(20)18-16-14(17(21)22-7-3)12-9-8-10-13(12)23-16/h11H,5-10H2,1-4H3,(H,18,20)
|
CCN(CC)C(C)C(=O)NC1=C(C2=C(S1)CCC2)C(=O)OCC
| 23
|
3,377,554
|
InChI=1S/C21H21FN2O2/c1-3-19(25)24-21(14-5-4-6-15(22)11-14)18-9-7-13-12-16(26-2)8-10-17(13)20(18)23-24/h4-6,8,10-12,21,23H,3,7,9H2,1-2H3
|
CCC(=O)N1C(C2=C(N1)C3=C(CC2)C=C(C=C3)OC)C4=CC(=CC=C4)F
| 26
|
5,769,256
|
InChI=1S/C20H19NO6/c1-25-12-6-4-5-11(9-12)18(22)16-17(21-20(24)19(16)23)14-10-13(26-2)7-8-15(14)27-3/h4-10,17,22H,1-3H3,(H,21,24)/b18-16-
|
COC1=CC(=C(C=C1)OC)C2/C(=C(\C3=CC(=CC=C3)OC)/O)/C(=O)C(=O)N2
| 27
|
10,061,975
|
InChI=1S/C13H11NOSe/c1-3-8-16-13-10-6-4-5-7-11(10)14-9-12(13)15-2/h1,4-7,9H,8H2,2H3
|
COC1=C(C2=CC=CC=C2N=C1)[Se]CC#C
| 16
|
7,474,406
|
InChI=1S/C19H18ClNO5S/c20-13-5-2-1-4-12(13)16-15(17(23)14-6-3-11-27-14)18(24)19(25)21(16)7-9-26-10-8-22/h1-6,11,16,22,24H,7-10H2/t16-/m1/s1
|
C1=CC=C(C(=C1)[C@@H]2C(=C(C(=O)N2CCOCCO)O)C(=O)C3=CC=CS3)Cl
| 27
|
4,064,544
|
InChI=1S/C23H22N2O3S2/c1-14(2)13-28-22(27)19-15(3)24-23-25(20(19)17-10-7-11-29-17)21(26)18(30-23)12-16-8-5-4-6-9-16/h4-12,14,20H,13H2,1-3H3
|
CC1=C(C(N2C(=O)C(=CC3=CC=CC=C3)SC2=N1)C4=CC=CS4)C(=O)OCC(C)C
| 30
|
14,056,206
|
InChI=1S/C20H31NO/c1-19-9-7-15(22)11-13(19)3-5-16-17-6-4-14(12-21)20(17,2)10-8-18(16)19/h13-18,22H,3-11H2,1-2H3
|
CC12CCC(CC1CCC3C2CCC4(C3CCC4C#N)C)O
| 22
|
3,730,332
|
InChI=1S/C20H21N5O2/c26-25(27)17-7-5-6-16(14-17)15-21-20-22-18-8-1-2-9-19(18)24(20)13-12-23-10-3-4-11-23/h1-2,5-9,14-15H,3-4,10-13H2
|
C1CCN(C1)CCN2C3=CC=CC=C3N=C2N=CC4=CC(=CC=C4)[N+](=O)[O-]
| 27
|
14,188,640
|
InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(38)42-7-17-22(44-25(39)9-3-13(30)19(35)14(31)4-9)23(21(37)27(41)43-17)45-26(40)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-37,41H,7H2/t17-,21-,22-,23-,27?/m1/s1
|
C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
| 45
|
7,106,941
|
InChI=1S/C21H16N2O4/c1-11-15-16(20(27)23(19(15)26)12-7-3-2-4-8-12)21(22-11)17(24)13-9-5-6-10-14(13)18(21)25/h2-11,15-16,22H,1H3/p+1/t11-,15+,16+/m1/s1
|
C[C@@H]1[C@H]2[C@@H](C(=O)N(C2=O)C3=CC=CC=C3)C4([NH2+]1)C(=O)C5=CC=CC=C5C4=O
| 27
|
4,159,786
|
InChI=1S/C24H30N2OS/c1-15(2)7-16-3-5-20(6-4-16)21-14-28-23(25-21)26-22(27)24-11-17-8-18(12-24)10-19(9-17)13-24/h3-6,14-15,17-19H,7-13H2,1-2H3,(H,25,26,27)
|
CC(C)CC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)C34CC5CC(C3)CC(C5)C4
| 28
|
2,942,539
|
InChI=1S/C18H14N4O2/c19-10-13(18-21-14-6-2-3-7-15(14)22-18)9-12-5-1-4-8-16(12)24-11-17(20)23/h1-9H,11H2,(H2,20,23)(H,21,22)
|
C1=CC=C(C(=C1)C=C(C#N)C2=NC3=CC=CC=C3N2)OCC(=O)N
| 24
|
12,361,382
|
InChI=1S/C11H13NS2/c1-9-3-5-10(6-4-9)12-11-13-7-2-8-14-11/h3-6H,2,7-8H2,1H3
|
CC1=CC=C(C=C1)N=C2SCCCS2
| 14
|
3,371,926
|
InChI=1S/C26H29FN2O2S/c1-19(2)15-29(26(31)22-10-7-11-23(27)14-22)18-25(30)28(16-21-8-5-4-6-9-21)17-24-20(3)12-13-32-24/h4-14,19H,15-18H2,1-3H3
|
CC1=C(SC=C1)CN(CC2=CC=CC=C2)C(=O)CN(CC(C)C)C(=O)C3=CC(=CC=C3)F
| 32
|
4,114,708
|
InChI=1S/C25H21FN2O2/c1-2-15-29-20-13-9-17(10-14-20)22-16-23-21-5-3-4-6-24(21)30-25(28(23)27-22)18-7-11-19(26)12-8-18/h2-14,16,23,25,27H,1,15H2
|
C=CCOC1=CC=C(C=C1)C2=CC3C4=CC=CC=C4OC(N3N2)C5=CC=C(C=C5)F
| 30
|
13,288,220
|
InChI=1S/C10H21NO2/c12-7-3-2-6-11-9-10-5-1-4-8-13-10/h10-12H,1-9H2
|
C1CCOC(C1)CNCCCCO
| 13
|
9,203,413
|
InChI=1S/C17H22N2O6/c1-23-13-8-5-6-11(15(13)24-2)17(22)25-10-14(20)19-9-4-3-7-12(19)16(18)21/h5-6,8,12H,3-4,7,9-10H2,1-2H3,(H2,18,21)/t12-/m1/s1
|
COC1=CC=CC(=C1OC)C(=O)OCC(=O)N2CCCC[C@@H]2C(=O)N
| 25
|
3,638,841
|
InChI=1S/C14H13N3O3/c1-10-9-13(14-3-2-8-20-14)16(15-10)11-4-6-12(7-5-11)17(18)19/h2-8,13H,9H2,1H3
|
CC1=NN(C(C1)C2=CC=CO2)C3=CC=C(C=C3)[N+](=O)[O-]
| 20
|
11,340,842
|
InChI=1S/C28H24N6O3/c1-14(2)12-34-20-8-5-15(37-28-29-9-4-10-30-28)11-17(20)22-24-23(26(35)31-27(24)36)21-16(25(22)34)6-7-19-18(21)13-33(3)32-19/h4-5,8-11,13-14H,6-7,12H2,1-3H3,(H,31,35,36)
|
CC(C)CN1C2=C(C=C(C=C2)OC3=NC=CC=N3)C4=C1C5=C(C6=CN(N=C6CC5)C)C7=C4C(=O)NC7=O
| 37
|
2,148,461
|
InChI=1S/C13H12FN3O3/c1-16-10(7-11(18)17(2)13(16)20)15-12(19)8-3-5-9(14)6-4-8/h3-7H,1-2H3,(H,15,19)
|
CN1C(=CC(=O)N(C1=O)C)NC(=O)C2=CC=C(C=C2)F
| 20
|
442,168
|
InChI=1S/C21H25NO4/c1-22-16-6-12-8-18(23-2)20(25-4)10-14(12)17(22)7-13-9-19(24-3)21(26-5)11-15(13)16/h8-11,16-17H,6-7H2,1-5H3/t16-,17-/m0/s1
|
CN1[C@H]2CC3=CC(=C(C=C3[C@@H]1CC4=CC(=C(C=C24)OC)OC)OC)OC
| 26
|
11,821,088
|
InChI=1S/C28H26N8O4/c1-40-21-7-6-19(26(30)34-33-22(37)8-10-29)24-23(21)20(16-32-24)25(38)28(39)36-14-12-35(13-15-36)27-18-5-3-2-4-17(18)9-11-31-27/h2-7,9,11,16,32H,8,12-15H2,1H3,(H2,30,34)(H,33,37)
|
COC1=C2C(=CNC2=C(C=C1)/C(=N/NC(=O)CC#N)/N)C(=O)C(=O)N3CCN(CC3)C4=NC=CC5=CC=CC=C54
| 40
|
10,170,019
|
InChI=1S/C39H72N16O9/c1-21(2)15-24(41)31(57)53-28(16-22(3)4)34(60)51-25(10-7-13-47-38(42)43)32(58)50-26(11-8-14-48-39(44)45)33(59)54-29(17-23-18-46-20-49-23)35(61)55-30(19-56)36(62)52-27(37(63)64)9-5-6-12-40/h18,20-22,24-30,56H,5-17,19,40-41H2,1-4H3,(H,46,49)(H,50,58)(H,51,60)(H,52,62)(H,53,57)(H,54,59)(H,55,61)(H,63,64)(H4,42,43,47)(H4,44,45,48)/t24-,25-,26-,27-,28-,29-,30-/m0/s1
|
CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O)N
| 64
|
997,992
|
InChI=1S/C26H24N4O2S/c1-18-13-19(2)28-25(22(18)15-27)33-17-29(16-20-9-5-3-6-10-20)23-14-24(31)30(26(23)32)21-11-7-4-8-12-21/h3-13,23H,14,16-17H2,1-2H3/t23-/m0/s1
|
CC1=CC(=NC(=C1C#N)SCN(CC2=CC=CC=C2)[C@H]3CC(=O)N(C3=O)C4=CC=CC=C4)C
| 33
|
19,035
|
InChI=1S/C18H13N/c1-12-6-7-13-8-9-15-11-14-4-2-3-5-17(14)19-18(15)16(13)10-12/h2-11H,1H3
|
CC1=CC2=C(C=C1)C=CC3=CC4=CC=CC=C4N=C32
| 19
|
10,616,912
|
InChI=1S/C20H19NO4/c1-4-11-24-16-10-9-15(13-21)18(12-16)25-19(20(22)23-3)17-8-6-5-7-14(17)2/h4-10,12,19H,1,11H2,2-3H3
|
CC1=CC=CC=C1C(C(=O)OC)OC2=C(C=CC(=C2)OCC=C)C#N
| 25
|
2,158,436
|
InChI=1S/C18H19N3O3S/c1-10-5-4-6-21-15(10)19-16-13(17(21)22)7-14(25-16)18(23)20-8-11(2)24-12(3)9-20/h4-7,11-12H,8-9H2,1-3H3/t11-,12-/m1/s1
|
C[C@@H]1CN(C[C@H](O1)C)C(=O)C2=CC3=C(S2)N=C4C(=CC=CN4C3=O)C
| 25
|
11,428,107
|
InChI=1S/C13H9F5N2O2S/c14-10-6-12(20-23(19,21)22)11(15)5-9(10)7-1-3-8(4-2-7)13(16,17)18/h1-6,20H,(H2,19,21,22)
|
C1=CC(=CC=C1C2=CC(=C(C=C2F)NS(=O)(=O)N)F)C(F)(F)F
| 23
|
End of preview.