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The dataset generation failed
Error code: DatasetGenerationError
Exception: ArrowInvalid
Message: Failed to parse string: 'NP0011747' as a scalar of type int64
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 2224, in cast_table_to_schema
cast_array_to_feature(
File "/usr/local/lib/python3.12/site-packages/datasets/table.py", line 1795, in wrapper
return pa.chunked_array([func(chunk, *args, **kwargs) for chunk in array.chunks])
^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/usr/local/lib/python3.12/site-packages/datasets/table.py", line 2086, in cast_array_to_feature
return array_cast(
^^^^^^^^^^^
File "/usr/local/lib/python3.12/site-packages/datasets/table.py", line 1797, in wrapper
return func(array, *args, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/usr/local/lib/python3.12/site-packages/datasets/table.py", line 1949, in array_cast
return array.cast(pa_type)
^^^^^^^^^^^^^^^^^^^
File "pyarrow/array.pxi", line 1135, in pyarrow.lib.Array.cast
File "/usr/local/lib/python3.12/site-packages/pyarrow/compute.py", line 412, in cast
return call_function("cast", [arr], options, memory_pool)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "pyarrow/_compute.pyx", line 604, in pyarrow._compute.call_function
File "pyarrow/_compute.pyx", line 399, in pyarrow._compute.Function.call
File "pyarrow/error.pxi", line 155, in pyarrow.lib.pyarrow_internal_check_status
File "pyarrow/error.pxi", line 92, in pyarrow.lib.check_status
pyarrow.lib.ArrowInvalid: Failed to parse string: 'NP0011747' as a scalar of type int64
The above exception was the direct cause of the following exception:
Traceback (most recent call last):
File "/src/services/worker/src/worker/job_runners/config/parquet_and_info.py", line 1339, 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 972, in convert_to_parquet
builder.download_and_prepare(
File "/usr/local/lib/python3.12/site-packages/datasets/builder.py", line 894, in download_and_prepare
self._download_and_prepare(
File "/usr/local/lib/python3.12/site-packages/datasets/builder.py", line 970, in _download_and_prepare
self._prepare_split(split_generator, **prepare_split_kwargs)
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 1858, in _prepare_split_single
raise DatasetGenerationError("An error occurred while generating the dataset") from e
datasets.exceptions.DatasetGenerationError: An error occurred while generating the datasetNeed 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 |
|---|---|---|---|
7,124,385
|
InChI=1S/C17H18ClN3O4S/c1-2-21(15(23)7-8-16(24)25)17-20-13(10-26-17)9-14(22)19-12-5-3-11(18)4-6-12/h3-6,10H,2,7-9H2,1H3,(H,19,22)(H,24,25)/p-1
|
CCN(C1=NC(=CS1)CC(=O)NC2=CC=C(C=C2)Cl)C(=O)CCC(=O)[O-]
| 26
|
10,224,292
|
InChI=1S/C23H17Cl2NO3/c24-18-12-17(15-6-7-20-16(11-15)8-9-26-20)13-19(25)22(18)29-21(23(27)28)10-14-4-2-1-3-5-14/h1-9,11-13,21,26H,10H2,(H,27,28)/t21-/m1/s1
|
C1=CC=C(C=C1)C[C@H](C(=O)O)OC2=C(C=C(C=C2Cl)C3=CC4=C(C=C3)NC=C4)Cl
| 29
|
8,237,725
|
InChI=1S/C21H18N2O2/c24-21-18-10-4-5-11-19(18)22-20(13-12-16-7-2-1-3-8-16)23(21)15-17-9-6-14-25-17/h1-14,20,22H,15H2/b13-12+/t20-/m0/s1
|
C1=CC=C(C=C1)/C=C/[C@H]2NC3=CC=CC=C3C(=O)N2CC4=CC=CO4
| 25
|
10,447,381
|
InChI=1S/C14H18O7/c1-7(16)8-2-4-9(5-3-8)20-14-13(19)12(18)11(17)10(6-15)21-14/h2-5,10-15,17-19H,6H2,1H3/t10-,11-,12+,13-,14-/m0/s1
|
CC(=O)C1=CC=C(C=C1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)CO)O)O)O
| 21
|
12,198,725
|
InChI=1S/C12H14N2O3S/c1-10-12(15)17-13-14(10)8-5-9-18(16)11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3/p+1
|
CC1=[N+](NOC1=O)CCCS(=O)C2=CC=CC=C2
| 18
|
11,702,415
|
InChI=1S/C21H22BNO/c23-21(16-18-10-4-1-5-11-18)17-24-22(19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21H,16-17,23H2/t21-/m0/s1
|
B(C1=CC=CC=C1)(C2=CC=CC=C2)OC[C@H](CC3=CC=CC=C3)N
| 24
|
11,807,510
|
InChI=1S/C9H13NO6S/c1-16-9(15)3-2-17-8-6(13)4(11)5(12)7(14)10(3)8/h3-6,8,11-13H,2H2,1H3/t3-,4+,5-,6-,8-/m0/s1
|
COC(=O)[C@@H]1CS[C@@H]2N1C(=O)[C@H]([C@H]([C@@H]2O)O)O
| 17
|
4,281,044
|
InChI=1S/C28H21ClN4O4/c29-20-13-15-21(16-14-20)31-26(34)24-11-4-5-12-25(24)32-27(35)28(36)33-30-18-19-7-6-10-23(17-19)37-22-8-2-1-3-9-22/h1-18H,(H,31,34)(H,32,35)(H,33,36)
|
C1=CC=C(C=C1)OC2=CC=CC(=C2)C=NNC(=O)C(=O)NC3=CC=CC=C3C(=O)NC4=CC=C(C=C4)Cl
| 37
|
964,755
|
InChI=1S/C15H17NO2/c17-14-8-4-7-13(9-14)15(18)11-16-10-12-5-2-1-3-6-12/h1-9,15-18H,10-11H2/t15-/m1/s1
|
C1=CC=C(C=C1)CNC[C@H](C2=CC(=CC=C2)O)O
| 18
|
431,480
|
InChI=1S/C14H19N5O2S2/c1-9(20)16-6-3-12-18-11(8-22-12)14-19-10(7-23-14)13(21)17-5-2-4-15/h7-8H,2-6,15H2,1H3,(H,16,20)(H,17,21)
|
CC(=O)NCCC1=NC(=CS1)C2=NC(=CS2)C(=O)NCCCN
| 23
|
14,676,833
|
InChI=1S/C21H21ClN2.ClH/c1-21(2,3)16-6-4-14(5-7-16)19-13-15-12-17(22)8-9-18(15)20-23-10-11-24(19)20;/h4-9,12-13H,10-11H2,1-3H3;1H
|
CC(C)(C)C1=CC=C(C=C1)C2=CC3=C(C=CC(=C3)Cl)C4=NCCN24.Cl
| 25
|
7,859,141
|
InChI=1S/C20H24N4O5/c25-16(21-9-4-11-23-10-3-7-17(23)26)13-24-18(27)20(22-19(24)28)8-12-29-15-6-2-1-5-14(15)20/h1-2,5-6H,3-4,7-13H2,(H,21,25)(H,22,28)/t20-/m0/s1
|
C1CC(=O)N(C1)CCCNC(=O)CN2C(=O)[C@@]3(CCOC4=CC=CC=C43)NC2=O
| 29
|
7,703,906
|
InChI=1S/C18H20ClN3O5/c1-9(2)13(10-4-6-11(19)7-5-10)17(25)27-8-12(23)14-15(20)22(3)18(26)21-16(14)24/h4-7,9,13H,8,20H2,1-3H3,(H,21,24,26)/t13-/m0/s1
|
CC(C)[C@@H](C1=CC=C(C=C1)Cl)C(=O)OCC(=O)C2=C(N(C(=O)NC2=O)C)N
| 27
|
8,860,652
|
InChI=1S/C14H18N2O4/c1-9(2)14(19)20-10(3)12(17)15-16-13(18)11-7-5-4-6-8-11/h4-10H,1-3H3,(H,15,17)(H,16,18)/t10-/m1/s1
|
C[C@H](C(=O)NNC(=O)C1=CC=CC=C1)OC(=O)C(C)C
| 20
|
7,063,629
|
InChI=1S/C13H16N2O7S/c14-12(16)4-2-9(13(17)18)15-23(19,20)8-1-3-10-11(7-8)22-6-5-21-10/h1,3,7,9,15H,2,4-6H2,(H2,14,16)(H,17,18)/p-1/t9-/m1/s1
|
C1COC2=C(O1)C=CC(=C2)S(=O)(=O)N[C@H](CCC(=O)N)C(=O)[O-]
| 23
|
11,513,452
|
InChI=1S/C40H64N10O10/c1-22(2)19-26(41)34(54)46-28(15-16-32(51)52)36(56)47-27(13-9-17-44-40(42)43)35(55)45-24(5)33(53)48-29(21-25-11-7-6-8-12-25)38(58)50-18-10-14-31(50)37(57)49-30(39(59)60)20-23(3)4/h6-8,11-12,22-24,26-31H,9-10,13-21,41H2,1-5H3,(H,45,55)(H,46,54)(H,47,56)(H,48,53)(H,49,57)(H,51,52)(H,59,60)(H4,42,43,44)/t24-,26-,27-,28-,29-,30-,31-/m0/s1
|
C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)N
| 60
|
866,412
|
InChI=1S/C17H21N5/c1-5-13(4)21-16-14-9-20-22(17(14)19-10-18-16)15-7-6-11(2)8-12(15)3/h6-10,13H,5H2,1-4H3,(H,18,19,21)/t13-/m0/s1
|
CC[C@H](C)NC1=C2C=NN(C2=NC=N1)C3=C(C=C(C=C3)C)C
| 22
|
3,595,746
|
InChI=1S/C22H31N3O3/c1-3-4-5-6-7-11-20(26)25-14-12-17(13-15-25)22-23-21(24-28-22)18-9-8-10-19(16-18)27-2/h8-10,16-17H,3-7,11-15H2,1-2H3
|
CCCCCCCC(=O)N1CCC(CC1)C2=NC(=NO2)C3=CC(=CC=C3)OC
| 28
|
10,952,018
|
InChI=1S/C29H30INO4/c30-20-12-4-11-19-25-28(32)35-27(24-17-9-3-10-18-24)26(23-15-7-2-8-16-23)31(25)29(33)34-21-22-13-5-1-6-14-22/h1-3,5-10,13-18,25-27H,4,11-12,19-21H2/t25-,26-,27+/m0/s1
|
C1=CC=C(C=C1)COC(=O)N2[C@H](C(=O)O[C@@H]([C@@H]2C3=CC=CC=C3)C4=CC=CC=C4)CCCCCI
| 35
|
10,743,537
|
InChI=1S/C32H22O5/c33-29-18-16-24(12-6-2-5-11-22(29)19-21-9-3-1-4-10-21)37-32(36)23-15-17-27-28(20-23)31(35)26-14-8-7-13-25(26)30(27)34/h1,3-4,7-10,13-15,17,19-20,24,29,33H,2,6,12H2/b22-19+
|
C1CC#C/C(=C\C2=CC=CC=C2)/C(C#CC(C1)OC(=O)C3=CC4=C(C=C3)C(=O)C5=CC=CC=C5C4=O)O
| 37
|
10,422,428
|
InChI=1S/C12H15FN2O3/c1-7(14)11(16)15-10(12(17)18)6-8-2-4-9(13)5-3-8/h2-5,7,10H,6,14H2,1H3,(H,15,16)(H,17,18)/t7-,10+/m1/s1
|
C[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)F)C(=O)O)N
| 18
|
10,214,120
|
InChI=1S/C58H90N16O17/c1-28(2)21-38(52(84)72-42(26-75)54(86)71-41(58(90)91)22-29(3)4)69-50(82)37(17-19-45(61)78)67-53(85)40(24-35-25-62-27-63-35)70-56(88)46(33(8)76)73-55(87)43-15-12-20-74(43)57(89)32(7)65-49(81)36(16-18-44(60)77)66-48(80)31(6)64-51(83)39(68-47(79)30(5)59)23-34-13-10-9-11-14-34/h9-11,13-14,25,27-33,36-43,46,75-76H,12,15-24,26,59H2,1-8H3,(H2,60,77)(H2,61,78)(H,62,63)(H,64,83)(H,65,81)(H,66,80)(H,67,85)(H,68,79)(H,69,82)(H,70,88)(H,71,86)(H,72,84)(H,73,87)(H,90,91)/t30-,31-,32-,33+,36-,37-,38-,39-,40-,41-,42-,43-,46-/m0/s1
|
C[C@H]([C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](C)N)O
| 91
|
8,442,847
|
InChI=1S/C18H28N4O3/c1-3-8-19-17(24)13-20(2)18(25)14-21-9-11-22(12-10-21)15-6-4-5-7-16(15)23/h4-7,23H,3,8-14H2,1-2H3,(H,19,24)/p+1
|
CCCNC(=O)CN(C)C(=O)C[NH+]1CCN(CC1)C2=CC=CC=C2O
| 25
|
9,075,195
|
InChI=1S/C18H25N3O5/c1-3-25-16-11-14(12-19-20-18(23)24-2)7-8-15(16)26-13-17(22)21-9-5-4-6-10-21/h7-8,11-12H,3-6,9-10,13H2,1-2H3,(H,20,23)/b19-12-
|
CCOC1=C(C=CC(=C1)/C=N\NC(=O)OC)OCC(=O)N2CCCCC2
| 26
|
3,830,560
|
InChI=1S/C19H26N2O2S/c1-3-8-17-11-13-19(14-12-17)24(22,23)20-15-7-16-21(2)18-9-5-4-6-10-18/h4-6,9-14,20H,3,7-8,15-16H2,1-2H3
|
CCCC1=CC=C(C=C1)S(=O)(=O)NCCCN(C)C2=CC=CC=C2
| 24
|
3,086,493
|
InChI=1S/C12H14N2O2/c1-3-10-11(16-8-15-10)7-9(1)2-4-12-13-5-6-14-12/h1,3,7H,2,4-6,8H2,(H,13,14)
|
C1CN=C(N1)CCC2=CC3=C(C=C2)OCO3
| 16
|
8,057,516
|
InChI=1S/C22H35N3O3/c1-22(2,3)12-20(26)23-18-9-10-19(24(4)5)17(11-18)14-25(13-16-7-8-16)21(27)15-28-6/h9-11,16H,7-8,12-15H2,1-6H3,(H,23,26)
|
CC(C)(C)CC(=O)NC1=CC(=C(C=C1)N(C)C)CN(CC2CC2)C(=O)COC
| 28
|
7,702,810
|
InChI=1S/C13H15ClN8/c1-2-3-8-21-12(15-18-20-21)9-22-17-13(16-19-22)10-6-4-5-7-11(10)14/h4-7H,2-3,8-9H2,1H3
|
CCCCN1C(=NN=N1)CN2N=C(N=N2)C3=CC=CC=C3Cl
| 22
|
3,726,603
|
InChI=1S/C20H23FN2O3S/c1-12-9-19(26-4)13(2)14(3)20(12)27(24,25)23-8-7-15-11-22-18-6-5-16(21)10-17(15)18/h5-6,9-11,22-23H,7-8H2,1-4H3
|
CC1=CC(=C(C(=C1S(=O)(=O)NCCC2=CNC3=C2C=C(C=C3)F)C)C)OC
| 27
|
11,581,550
|
InChI=1S/C17H18Cl2O3S/c1-2-3-7-17(9-13(20)21)16-10(6-8-22-17)14-11(18)4-5-12(19)15(14)23-16/h4-5H,2-3,6-9H2,1H3,(H,20,21)
|
CCCCC1(C2=C(CCO1)C3=C(C=CC(=C3S2)Cl)Cl)CC(=O)O
| 23
|
13,827,538
|
InChI=1S/C39H51NO7/c1-4-6-7-8-9-10-11-12-13-14-15-16-27-45-37-26-23-34(28-36(37)40(43)44)31-17-19-33(20-18-31)39(42)47-35-24-21-32(22-25-35)38(41)46-29-30(3)5-2/h17-26,28,30H,4-16,27,29H2,1-3H3/t30-/m0/s1
|
CCCCCCCCCCCCCCOC1=C(C=C(C=C1)C2=CC=C(C=C2)C(=O)OC3=CC=C(C=C3)C(=O)OC[C@@H](C)CC)[N+](=O)[O-]
| 47
|
8,602,177
|
InChI=1S/C17H11F3N2O3S/c1-8-12-14(23)21-11(22-15(12)26-13(8)16(24)25)6-5-9-3-2-4-10(7-9)17(18,19)20/h2-7H,1H3,(H,24,25)(H,21,22,23)/p-1/b6-5+
|
CC1=C(SC2=C1C(=O)NC(=N2)/C=C/C3=CC(=CC=C3)C(F)(F)F)C(=O)[O-]
| 26
|
10,476,974
|
InChI=1S/C21H41NO5Si/c1-12-13-16(27-28(10,11)20(5,6)7)17(23)15-14-25-21(8,9)22(15)18(24)26-19(2,3)4/h12-13,15-17,23H,14H2,1-11H3/b13-12+/t15-,16+,17+/m1/s1
|
C/C=C/[C@@H]([C@H]([C@H]1COC(N1C(=O)OC(C)(C)C)(C)C)O)O[Si](C)(C)C(C)(C)C
| 28
|
10,492,631
|
InChI=1S/C14H17N3O3/c1-3-19-14(18)11(2)20-13-6-4-12(5-7-13)10-17-9-8-15-16-17/h4-9,11H,3,10H2,1-2H3/t11-/m0/s1
|
CCOC(=O)[C@H](C)OC1=CC=C(C=C1)CN2C=CN=N2
| 20
|
11,604,037
|
InChI=1S/C29H22N2O/c1-19(32)31-28(18-27(30-31)26-16-8-12-20-9-2-5-13-23(20)26)29-24-14-6-3-10-21(24)17-22-11-4-7-15-25(22)29/h2-17,28H,18H2,1H3
|
CC(=O)N1C(CC(=N1)C2=CC=CC3=CC=CC=C32)C4=C5C=CC=CC5=CC6=CC=CC=C64
| 32
|
8,544,041
|
InChI=1S/C15H22N2O3/c1-10-5-3-6-12(11(10)2)17-14(18)9-20-15(19)13-7-4-8-16-13/h4,7-8,10-12,16H,3,5-6,9H2,1-2H3,(H,17,18)/t10-,11+,12-/m1/s1
|
C[C@@H]1CCC[C@H]([C@H]1C)NC(=O)COC(=O)C2=CC=CN2
| 20
|
2,683,130
|
InChI=1S/C15H14ClFN2O3S/c1-19(2)23(21,22)12-5-3-4-10(8-12)15(20)18-11-6-7-14(17)13(16)9-11/h3-9H,1-2H3,(H,18,20)
|
CN(C)S(=O)(=O)C1=CC=CC(=C1)C(=O)NC2=CC(=C(C=C2)F)Cl
| 23
|
847,378
|
InChI=1S/C18H16ClNOS/c1-10-5-7-14(12(3)8-10)20-18(21)17-16(19)13-6-4-11(2)9-15(13)22-17/h4-9H,1-3H3,(H,20,21)
|
CC1=CC(=C(C=C1)NC(=O)C2=C(C3=C(S2)C=C(C=C3)C)Cl)C
| 22
|
1,897,483
|
InChI=1S/C21H29N5S/c1-4-16-14-9-7-8-10-15(14)17-18-19(27-21(17)25-16)20(24-13-23-18)22-11-12-26(5-2)6-3/h13H,4-12H2,1-3H3,(H,22,23,24)
|
CCC1=NC2=C(C3=C1CCCC3)C4=C(S2)C(=NC=N4)NCCN(CC)CC
| 27
|
8,167,087
|
InChI=1S/C23H21N3O5/c1-23(2,14-24)25(3)19(27)13-31-22(30)16-9-10-17-18(11-16)21(29)26(20(17)28)12-15-7-5-4-6-8-15/h4-11H,12-13H2,1-3H3
|
CC(C)(C#N)N(C)C(=O)COC(=O)C1=CC2=C(C=C1)C(=O)N(C2=O)CC3=CC=CC=C3
| 31
|
10,460,428
|
InChI=1S/C22H27NO5/c1-16(2)28-21(22(24)25)15-17-7-9-18(10-8-17)26-13-11-23-12-14-27-20-6-4-3-5-19(20)23/h3-10,16,21H,11-15H2,1-2H3,(H,24,25)/t21-/m0/s1
|
CC(C)O[C@@H](CC1=CC=C(C=C1)OCCN2CCOC3=CC=CC=C32)C(=O)O
| 28
|
9,392,125
|
InChI=1S/C24H25N3O4/c1-16-9-11-19(12-10-16)23(18-7-5-4-6-8-18)25-17(2)24(28)26-21-14-13-20(27(29)30)15-22(21)31-3/h4-15,17,23,25H,1-3H3,(H,26,28)/p+1/t17-,23-/m1/s1
|
CC1=CC=C(C=C1)[C@@H](C2=CC=CC=C2)[NH2+][C@H](C)C(=O)NC3=C(C=C(C=C3)[N+](=O)[O-])OC
| 31
|
11,907,191
|
InChI=1S/C17H23NO4/c1-12-5-3-7-15(13(12)2)18-16(19)11-22-17(20)9-8-14-6-4-10-21-14/h4,6,8-10,12-13,15H,3,5,7,11H2,1-2H3,(H,18,19)/b9-8+/t12-,13-,15+/m1/s1
|
C[C@@H]1CCC[C@@H]([C@@H]1C)NC(=O)COC(=O)/C=C/C2=CC=CO2
| 22
|
13,127,573
|
InChI=1S/C13H5Cl4F3N4O/c14-7-1-6(13(18,19)20)2-8(15)9(7)24-11(5(3-21)4-22-24)23-12(25)10(16)17/h1-2,4,10H,(H,23,25)
|
C1=C(C=C(C(=C1Cl)N2C(=C(C=N2)C#N)NC(=O)C(Cl)Cl)Cl)C(F)(F)F
| 25
|
9,191,270
|
InChI=1S/C16H18FNO3S/c1-12-3-8-16(13(2)11-12)21-10-9-18-22(19,20)15-6-4-14(17)5-7-15/h3-8,11,18H,9-10H2,1-2H3
|
CC1=CC(=C(C=C1)OCCNS(=O)(=O)C2=CC=C(C=C2)F)C
| 22
|
2,294,631
|
InChI=1S/C23H13ClFNO3S2/c24-16-5-9-18(10-6-16)26-21(27)20(31-23(26)30)13-14-1-11-19(12-2-14)29-22(28)15-3-7-17(25)8-4-15/h1-13H/b20-13+
|
C1=CC(=CC=C1/C=C/2\C(=O)N(C(=S)S2)C3=CC=C(C=C3)Cl)OC(=O)C4=CC=C(C=C4)F
| 31
|
7,090,129
|
InChI=1S/C29H33NO4/c1-5-18(3)34-29(32)26-19(4)30-24-16-22(20-10-8-7-9-11-20)17-25(31)28(24)27(26)21-12-14-23(15-13-21)33-6-2/h7-15,18,22,26-27H,5-6,16-17H2,1-4H3/t18-,22+,26?,27+/m0/s1
|
CC[C@H](C)OC(=O)C1[C@H](C2=C(C[C@H](CC2=O)C3=CC=CC=C3)N=C1C)C4=CC=C(C=C4)OCC
| 34
|
3,468,830
|
InChI=1S/C28H30Cl2FN3O2S/c1-20-4-10-24(37-20)18-34(17-21-5-8-23(31)9-6-21)27(35)19-33(15-14-32-12-2-3-13-32)28(36)22-7-11-25(29)26(30)16-22/h4-11,16H,2-3,12-15,17-19H2,1H3
|
CC1=CC=C(S1)CN(CC2=CC=C(C=C2)F)C(=O)CN(CCN3CCCC3)C(=O)C4=CC(=C(C=C4)Cl)Cl
| 37
|
1,520,981
|
InChI=1S/C20H20BrN3O3S2/c21-16-8-7-13(11-18(16)29(26,27)24-9-2-1-3-10-24)19(25)23-20-15(12-22)14-5-4-6-17(14)28-20/h7-8,11H,1-6,9-10H2,(H,23,25)
|
C1CCN(CC1)S(=O)(=O)C2=C(C=CC(=C2)C(=O)NC3=C(C4=C(S3)CCC4)C#N)Br
| 29
|
3,302,248
|
InChI=1S/C21H31N3O3/c1-27-14-11-22-21(26)18-15-17(23-20(25)16-7-3-4-8-16)9-10-19(18)24-12-5-2-6-13-24/h9-10,15-16H,2-8,11-14H2,1H3,(H,22,26)(H,23,25)
|
COCCNC(=O)C1=C(C=CC(=C1)NC(=O)C2CCCC2)N3CCCCC3
| 27
|
9,660,638
|
InChI=1S/C16H14N4O/c1-11-2-4-12(5-3-11)9-19-20-16(21)13-6-7-14-15(8-13)18-10-17-14/h2-10H,1H3,(H,17,18)(H,20,21)/b19-9+
|
CC1=CC=C(C=C1)/C=N/NC(=O)C2=CC3=C(C=C2)N=CN3
| 21
|
2,997,294
|
InChI=1S/C21H23N3O2/c1-14(2)24(21(25)18-7-5-6-16(4)12-18)13-19-22-20(23-26-19)17-10-8-15(3)9-11-17/h5-12,14H,13H2,1-4H3
|
CC1=CC=C(C=C1)C2=NOC(=N2)CN(C(C)C)C(=O)C3=CC=CC(=C3)C
| 26
|
3,452,014
|
InChI=1S/C27H33N5OS2/c1-19(23-17-20-9-10-21(23)16-20)32-26(24-8-5-15-34-24)28-29-27(32)35-18-25(33)31-13-11-30(12-14-31)22-6-3-2-4-7-22/h2-8,15,19-21,23H,9-14,16-18H2,1H3
|
CC(C1CC2CCC1C2)N3C(=NN=C3SCC(=O)N4CCN(CC4)C5=CC=CC=C5)C6=CC=CS6
| 35
|
8,713,118
|
InChI=1S/C21H25ClN2O2/c1-14(2)12-19(24-20(25)18-7-5-4-6-15(18)3)21(26)23-13-16-8-10-17(22)11-9-16/h4-11,14,19H,12-13H2,1-3H3,(H,23,26)(H,24,25)/t19-/m0/s1
|
CC1=CC=CC=C1C(=O)N[C@@H](CC(C)C)C(=O)NCC2=CC=C(C=C2)Cl
| 26
|
9,240,080
|
InChI=1S/C23H22N6O2/c1-2-3-8-13-29-23(31)18-10-5-4-9-17(18)21(28-29)22(30)27-25-15-16-14-24-19-11-6-7-12-20(19)26-16/h4-7,9-12,14-15H,2-3,8,13H2,1H3,(H,27,30)/b25-15-
|
CCCCCN1C(=O)C2=CC=CC=C2C(=N1)C(=O)N/N=C\C3=NC4=CC=CC=C4N=C3
| 31
|
1,782,219
|
InChI=1S/C27H22O5/c1-17-20(13-18-7-3-6-10-24(18)31-17)14-26-27(28)22-12-11-21(15-25(22)32-26)30-16-19-8-4-5-9-23(19)29-2/h3-15,17H,16H2,1-2H3/b26-14-/t17-/m0/s1
|
C[C@H]1C(=CC2=CC=CC=C2O1)/C=C\3/C(=O)C4=C(O3)C=C(C=C4)OCC5=CC=CC=C5OC
| 32
|
5,059,072
|
InChI=1S/C23H22N2O5/c1-23(2)9-16-20(17(26)10-23)21(12-4-6-18-19(8-12)30-11-29-18)25-14-5-3-13(22(27)28)7-15(14)24-16/h3-8,21,24-25H,9-11H2,1-2H3,(H,27,28)
|
CC1(CC2=C(C(NC3=C(N2)C=C(C=C3)C(=O)O)C4=CC5=C(C=C4)OCO5)C(=O)C1)C
| 30
|
4,617,717
|
InChI=1S/C17H13ClN2O2/c1-10-2-5-13(6-3-10)20-17-14(16(19)21)9-11-8-12(18)4-7-15(11)22-17/h2-9H,1H3,(H2,19,21)
|
CC1=CC=C(C=C1)N=C2C(=CC3=C(O2)C=CC(=C3)Cl)C(=O)N
| 22
|
10,186,270
|
InChI=1S/C20H15F6N5OS2/c21-19(22,23)12-7-11(8-13(9-12)20(24,25)26)5-6-27-18(33)29-15-3-1-14(2-4-15)28-17(32)16-10-34-31-30-16/h1-4,7-10H,5-6H2,(H,28,32)(H2,27,29,33)
|
C1=CC(=CC=C1NC(=O)C2=CSN=N2)NC(=S)NCCC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F
| 34
|
3,561,252
|
InChI=1S/C17H20Cl2N4/c1-22-8-5-11(6-9-22)16-13-4-7-20-17(13)23(21-16)15-10-12(18)2-3-14(15)19/h2-3,10-11,20H,4-9H2,1H3
|
CN1CCC(CC1)C2=NN(C3=C2CCN3)C4=C(C=CC(=C4)Cl)Cl
| 23
|
6,133,415
|
InChI=1S/C30H36N2O8/c1-3-4-13-38-22-7-5-20(18-24(22)36-2)27-26(28(33)21-6-8-23-25(19-21)40-17-16-39-23)29(34)30(35)32(27)10-9-31-11-14-37-15-12-31/h5-8,18-19,27,33H,3-4,9-17H2,1-2H3/b28-26+
|
CCCCOC1=C(C=C(C=C1)C2/C(=C(/C3=CC4=C(C=C3)OCCO4)\O)/C(=O)C(=O)N2CCN5CCOCC5)OC
| 40
|
526,785
|
InChI=1S/C26H54O3Si/c1-8-9-10-11-12-13-14-15-16-18-21-24(29-30(6,7)26(2,3)4)22-19-17-20-23-25(27)28-5/h24H,8-23H2,1-7H3
|
CCCCCCCCCCCCC(CCCCCC(=O)OC)O[Si](C)(C)C(C)(C)C
| 30
|
2,160,071
|
InChI=1S/C24H19FN2O2/c25-19-12-13-21-20(15-19)24(18-9-5-2-6-10-18)27(16-22(28)26-21)23(29)14-11-17-7-3-1-4-8-17/h1-15,24H,16H2,(H,26,28)/b14-11+/t24-/m1/s1
|
C1C(=O)NC2=C(C=C(C=C2)F)[C@H](N1C(=O)/C=C/C3=CC=CC=C3)C4=CC=CC=C4
| 29
|
5,912,794
|
InChI=1S/C19H18ClN3O5/c20-14-7-5-13(6-8-14)12-28-21-18-4-2-1-3-16(18)17-10-9-15(22(24)25)11-19(17)23(26)27/h5-11,16H,1-4,12H2/b21-18+
|
C1CC/C(=N\OCC2=CC=C(C=C2)Cl)/C(C1)C3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]
| 28
|
4,603,666
|
InChI=1S/C20H24N2O3/c1-3-4-10-20(23)22-21-14-17-11-12-18(19(13-17)24-2)25-15-16-8-6-5-7-9-16/h5-9,11-14H,3-4,10,15H2,1-2H3,(H,22,23)
|
CCCCC(=O)NN=CC1=CC(=C(C=C1)OCC2=CC=CC=C2)OC
| 25
|
11,261,470
|
InChI=1S/C33H43NO3Si2/c1-26(38(5,6)28-16-10-7-11-17-28)24-32(36)34-27(22-23-31(34)35)25-37-39(33(2,3)4,29-18-12-8-13-19-29)30-20-14-9-15-21-30/h7-21,26-27H,22-25H2,1-6H3/t26-,27-/m0/s1
|
C[C@@H](CC(=O)N1[C@@H](CCC1=O)CO[Si](C2=CC=CC=C2)(C3=CC=CC=C3)C(C)(C)C)[Si](C)(C)C4=CC=CC=C4
| 39
|
2,636,085
|
InChI=1S/C18H18FNO4S/c1-11-4-5-12(19)8-15(11)20-17(21)10-24-18(22)14-7-6-13(25-3)9-16(14)23-2/h4-9H,10H2,1-3H3,(H,20,21)
|
CC1=C(C=C(C=C1)F)NC(=O)COC(=O)C2=C(C=C(C=C2)SC)OC
| 25
|
11,747,726
|
InChI=1S/C15H19N3O2/c1-2-20-15(19)18-12-4-3-5-13(14(18)7-6-12)11-8-16-10-17-9-11/h5,8-10,12,14H,2-4,6-7H2,1H3/t12-,14-/m1/s1
|
CCOC(=O)N1[C@@H]2CCC=C([C@H]1CC2)C3=CN=CN=C3
| 20
|
9,799,039
|
InChI=1S/C24H27NO2/c26-24(27)20-9-5-15-25(17-20)16-6-12-23-21-10-3-1-7-18(21)13-14-19-8-2-4-11-22(19)23/h1-4,7-8,10-12,20H,5-6,9,13-17H2,(H,26,27)/t20-/m1/s1
|
C1C[C@H](CN(C1)CCC=C2C3=CC=CC=C3CCC4=CC=CC=C42)C(=O)O
| 27
|
10,163,610
|
InChI=1S/C17H19F3N5O5PS/c1-28-31(27,30-8-17(18,19)20)10-29-6-5-25-9-22-13-14(25)23-16(21)24-15(13)32-12-4-2-3-11(26)7-12/h2-4,7,9,26H,5-6,8,10H2,1H3,(H2,21,23,24)
|
COP(=O)(COCCN1C=NC2=C1N=C(N=C2SC3=CC=CC(=C3)O)N)OCC(F)(F)F
| 32
|
4,932,995
|
InChI=1S/C28H26N4O4/c1-3-17-29-27(35)21-9-5-7-11-23(21)31-25(33)19-13-15-20(16-14-19)26(34)32-24-12-8-6-10-22(24)28(36)30-18-4-2/h3-16H,1-2,17-18H2,(H,29,35)(H,30,36)(H,31,33)(H,32,34)
|
C=CCNC(=O)C1=CC=CC=C1NC(=O)C2=CC=C(C=C2)C(=O)NC3=CC=CC=C3C(=O)NCC=C
| 36
|
11,690,182
|
InChI=1S/C24H25N5O2/c1-29(11-12-31-2)16-17-13-20(14-25)23(27-15-17)18-7-9-19(10-8-18)24(30)28-22-6-4-3-5-21(22)26/h3-10,13,15H,11-12,16,26H2,1-2H3,(H,28,30)
|
CN(CCOC)CC1=CC(=C(N=C1)C2=CC=C(C=C2)C(=O)NC3=CC=CC=C3N)C#N
| 31
|
7,047,834
|
InChI=1S/C10H20N2/c1-12-8-3-2-6-10(12)9-5-4-7-11-9/h9-11H,2-8H2,1H3/p+2/t9-,10+/m0/s1
|
C[NH+]1CCCC[C@@H]1[C@@H]2CCC[NH2+]2
| 12
|
11,122,141
|
InChI=1S/C17H21NO8/c1-7(4-8-2-3-9(19)10(20)5-8)17(24)18-11-12(21)14(23)16-15(13(11)22)25-6-26-16/h2-5,11-16,19-23H,6H2,1H3,(H,18,24)/b7-4+/t11-,12+,13-,14-,15+,16-/m1/s1
|
C/C(=C\C1=CC(=C(C=C1)O)O)/C(=O)N[C@@H]2[C@@H]([C@H]([C@@H]3[C@H]([C@@H]2O)OCO3)O)O
| 26
|
9,615,382
|
InChI=1S/C15H10Cl4N4S/c16-11-3-1-9(13(18)5-11)7-20-22-15(24)23-21-8-10-2-4-12(17)6-14(10)19/h1-8H,(H2,22,23,24)/b20-7+,21-8+
|
C1=CC(=C(C=C1Cl)Cl)/C=N/NC(=S)N/N=C/C2=C(C=C(C=C2)Cl)Cl
| 24
|
11,180,003
|
InChI=1S/C23H29ClN4O4S2/c1-28(2)21(27-34(3,31)32)16-9-11-17(12-10-16)25-23(30)20(15-7-5-4-6-8-15)26-22(29)18-13-14-19(24)33-18/h4-8,13-14,16-17,20H,9-12H2,1-3H3,(H,25,30)(H,26,29)/b27-21-
|
CN(C)/C(=N\S(=O)(=O)C)/C1CCC(CC1)NC(=O)C(C2=CC=CC=C2)NC(=O)C3=CC=C(S3)Cl
| 34
|
3,269,887
|
InChI=1S/C11H9BrN2O2S/c12-9-4-3-5-10(8-9)17(15,16)14-11-6-1-2-7-13-11/h1-8H,(H,13,14)
|
C1=CC=NC(=C1)NS(=O)(=O)C2=CC(=CC=C2)Br
| 17
|
387,405
|
InChI=1S/C16H12ClN3O4S2/c17-12-9-13(25)14(26(23,24)20-7-6-18-16(20)22)8-11(12)15(21)19-10-4-2-1-3-5-10/h1-9,25H,(H,18,22)(H,19,21)
|
C1=CC=C(C=C1)NC(=O)C2=CC(=C(C=C2Cl)S)S(=O)(=O)N3C=CNC3=O
| 26
|
5,455,218
|
InChI=1S/C18H15N3O4S/c1-10(13-8-9-14(26-13)18(23)24)19-20-17(22)15-11(2)25-21-16(15)12-6-4-3-5-7-12/h3-9H,1-2H3,(H,20,22)(H,23,24)/b19-10+
|
CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)N/N=C(\C)/C3=CC=C(S3)C(=O)O
| 26
|
7,781,428
|
InChI=1S/C19H18N2O5/c1-11(18(22)14-6-5-12-3-2-4-13(12)9-14)26-19(23)15-7-8-16(20)17(10-15)21(24)25/h5-11H,2-4,20H2,1H3/t11-/m1/s1
|
C[C@H](C(=O)C1=CC2=C(CCC2)C=C1)OC(=O)C3=CC(=C(C=C3)N)[N+](=O)[O-]
| 26
|
10,460,598
|
InChI=1S/C23H24Cl2N6O7/c24-12-4-15(20(36)16(25)5-12)17(6-19(34)35)31-18(33)9-27-22(38)11-1-10(21(26)37)2-13(3-11)30-23-28-7-14(32)8-29-23/h1-5,14,17,32,36H,6-9H2,(H2,26,37)(H,27,38)(H,31,33)(H,34,35)(H2,28,29,30)/t17-/m0/s1
|
C1C(CN=C(N1)NC2=CC(=CC(=C2)C(=O)NCC(=O)N[C@@H](CC(=O)O)C3=C(C(=CC(=C3)Cl)Cl)O)C(=O)N)O
| 38
|
8,353,940
|
InChI=1S/C13H12BrN5OS/c14-10-5-2-1-4-9(10)12-17-13(19-18-12)21-8-11(20)16-7-3-6-15/h1-2,4-5H,3,7-8H2,(H,16,20)(H,17,18,19)
|
C1=CC=C(C(=C1)C2=NC(=NN2)SCC(=O)NCCC#N)Br
| 21
|
6,623,816
|
InChI=1S/C19H9F3N4O2/c20-19(21,22)12-4-3-5-13(9-12)26-16-14(8-11(10-23)17(26)27)18(28)25-7-2-1-6-15(25)24-16/h1-9H
|
C1=CC2=NC3=C(C=C(C(=O)N3C4=CC=CC(=C4)C(F)(F)F)C#N)C(=O)N2C=C1
| 28
|
399,019
|
InChI=1S/C14H10ClN3OS2/c15-8-3-5-9(6-4-8)17-14-18-13(16)12(21-14)11(19)10-2-1-7-20-10/h1-7H,16H2,(H,17,18)
|
C1=CSC(=C1)C(=O)C2=C(N=C(S2)NC3=CC=C(C=C3)Cl)N
| 21
|
2,606,887
|
InChI=1S/C18H16ClF2NO5/c1-10-7-12(19)4-5-13(10)22-16(23)9-26-17(24)11-3-6-14(27-18(20)21)15(8-11)25-2/h3-8,18H,9H2,1-2H3,(H,22,23)
|
CC1=C(C=CC(=C1)Cl)NC(=O)COC(=O)C2=CC(=C(C=C2)OC(F)F)OC
| 27
|
4,268,011
|
InChI=1S/C21H22N2O7S/c1-5-29-21(28)16-12(2)17(19(26)23(3)4)31-18(16)22-15(25)11-30-20(27)14-8-6-13(10-24)7-9-14/h6-10H,5,11H2,1-4H3,(H,22,25)
|
CCOC(=O)C1=C(SC(=C1C)C(=O)N(C)C)NC(=O)COC(=O)C2=CC=C(C=C2)C=O
| 31
|
11,701,078
|
InChI=1S/C9H17NO/c1-6(2)8-5-10-7(3)4-9(8)11/h7-11H,1,4-5H2,2-3H3/t7-,8+,9-/m0/s1
|
C[C@H]1C[C@@H]([C@H](CN1)C(=C)C)O
| 11
|
4,625,424
|
InChI=1S/C42H39N3O8S/c46-25-28-12-14-32(15-13-28)37-22-35(27-54-39-11-4-5-20-45(39)50)52-41(53-37)33-18-16-31(17-19-33)34-10-6-9-30(21-34)24-44-38(47)23-36(40(44)48)43-42(49)51-26-29-7-2-1-3-8-29/h1-21,35-37,41,46H,22-27H2,(H,43,49)
|
C1C(OC(OC1C2=CC=C(C=C2)CO)C3=CC=C(C=C3)C4=CC=CC(=C4)CN5C(=O)CC(C5=O)NC(=O)OCC6=CC=CC=C6)CSC7=CC=CC=[N+]7[O-]
| 54
|
14,782,102
|
InChI=1S/C20H25N3O/c1-2-15-14-23(18(12-21)11-16(15)8-10-24)9-7-17-13-22-20-6-4-3-5-19(17)20/h3-6,13,18,22,24H,2,7-11,14H2,1H3
|
CCC1=C(CC(N(C1)CCC2=CNC3=CC=CC=C32)C#N)CCO
| 24
|
12,677,777
|
InChI=1S/C14H10O4S/c1-17-14(16)11-6-10(15)9-7-19-12-5-3-2-4-8(12)13(9)18-11/h2-6H,7H2,1H3
|
COC(=O)C1=CC(=O)C2=C(O1)C3=CC=CC=C3SC2
| 19
|
11,378,936
|
InChI=1S/C12H21FO2/c1-11(13)9-7-5-3-4-6-8-10-12(14)15-2/h1,3-10H2,2H3
|
COC(=O)CCCCCCCCC(=C)F
| 15
|
11,956,545
|
InChI=1S/C20H22O5/c1-12-17(22)16(18(23)20(2,3)19(12)25-5)14(21)11-10-13-8-6-7-9-15(13)24-4/h6-11,22H,1-5H3/b11-10+
|
CC1=C(C(C(=O)C(=C1O)C(=O)/C=C/C2=CC=CC=C2OC)(C)C)OC
| 25
|
160,721
|
InChI=1S/3C2H4O2.Sc/c3*1-2(3)4;/h3*1H3,(H,3,4);/q;;;+3/p-3
|
CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Sc+3]
| 13
|
5,566,140
|
InChI=1S/C9H10ClN3S/c1-14-9(11)13-12-6-7-2-4-8(10)5-3-7/h2-6H,1H3,(H2,11,13)/b12-6-
|
CS/C(=N\N=C/C1=CC=C(C=C1)Cl)/N
| 14
|
3,168,920
|
InChI=1S/C22H23ClN4O2S/c1-29-19-11-4-3-10-18(19)21-24-25-22(27(21)17-9-7-8-16(23)14-17)30-15-20(28)26-12-5-2-6-13-26/h3-4,7-11,14H,2,5-6,12-13,15H2,1H3
|
COC1=CC=CC=C1C2=NN=C(N2C3=CC(=CC=C3)Cl)SCC(=O)N4CCCCC4
| 30
|
8,481,118
|
InChI=1S/C17H22Cl2N2O3/c1-3-24-17(23)12-6-8-21(9-7-12)11(2)16(22)20-15-5-4-13(18)10-14(15)19/h4-5,10-12H,3,6-9H2,1-2H3,(H,20,22)/t11-/m0/s1
|
CCOC(=O)C1CCN(CC1)[C@@H](C)C(=O)NC2=C(C=C(C=C2)Cl)Cl
| 24
|
13,774,714
|
InChI=1S/C17H16N2O3/c1-2-22-17(21)15(18-13-9-5-3-6-10-13)16(20)19-14-11-7-4-8-12-14/h3-12H,2H2,1H3,(H,19,20)
|
CCOC(=O)C(=NC1=CC=CC=C1)C(=O)NC2=CC=CC=C2
| 22
|
11,409,410
|
InChI=1S/C23H34NO3.HI/c1-5-8-12-19-17-20(24(4,6-2)7-3)13-14-21(19)23(27-22(26)18-25)15-10-9-11-16-23;/h13-14,17,25H,5-7,9-11,15-16,18H2,1-4H3;1H/q+1;/p-1
|
CCC#CC1=C(C=CC(=C1)[N+](C)(CC)CC)C2(CCCCC2)OC(=O)CO.[I-]
| 28
|
1,649,434
|
InChI=1S/C17H15N3O4/c21-16(20-19-9-12-4-2-1-3-5-12)10-18-17(22)13-6-7-14-15(8-13)24-11-23-14/h1-9H,10-11H2,(H,18,22)(H,20,21)
|
C1OC2=C(O1)C=C(C=C2)C(=O)NCC(=O)NN=CC3=CC=CC=C3
| 24
|
9,631,828
|
InChI=1S/C20H17ClN4O3/c1-27-19-10-15(11-24-25-20(26)17-12-22-8-9-23-17)4-7-18(19)28-13-14-2-5-16(21)6-3-14/h2-12H,13H2,1H3,(H,25,26)/b24-11+
|
COC1=C(C=CC(=C1)/C=N/NC(=O)C2=NC=CN=C2)OCC3=CC=C(C=C3)Cl
| 28
|
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