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The dataset generation failed
Error code: DatasetGenerationError
Exception: ArrowInvalid
Message: Failed to parse string: 'Molecule processing time exceeds limit. Results may not be accurate.' as a scalar of type double
Traceback: Traceback (most recent call last):
File "/usr/local/lib/python3.12/site-packages/datasets/builder.py", line 1890, in _prepare_split_single
writer.write_table(table)
File "/usr/local/lib/python3.12/site-packages/datasets/arrow_writer.py", line 760, 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: 'Molecule processing time exceeds limit. Results may not be accurate.' as a scalar of type double
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 1347, 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 980, in convert_to_parquet
builder.download_and_prepare(
File "/usr/local/lib/python3.12/site-packages/datasets/builder.py", line 884, in download_and_prepare
self._download_and_prepare(
File "/usr/local/lib/python3.12/site-packages/datasets/builder.py", line 947, in _download_and_prepare
self._prepare_split(split_generator, **prepare_split_kwargs)
File "/usr/local/lib/python3.12/site-packages/datasets/builder.py", line 1739, 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 1922, 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.
entry_id int64 | NSC int64 | duplicate_idx int64 | CID float64 | SID int64 | CAS string | entry_name string | name string | formula string | smiles string | mw float64 | tot_q float64 | tot_abs_q float64 | chiralities_consistent bool | chiral_flag bool | flags int64 | charging_adjusted_penalty float64 | ionization_penalty float64 | ionization_penalty_charging float64 | ionization_penalty_neutral float64 | state_penalty float64 | energy float64 | tautomer_probability float64 | structure_evaluation string | chemistry_notes null | pka_notes null |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1 | 1 | 1 | 11,122 | 66,954 | 553-97-9 | ligprep_2-out.1 | P-BENZOQUINONE, 2-METHYL- (8CI)
P-TOLUQUINONE
METHYL-P-BENZOQUINONE
METHYL-1,4-BENZOQUINONE
METHYLBENZOQUINONE
METHYLQUINONE
TOLUQUINONE (VAN)
TOLYLQUINONE
WLN: L6V DVJ B1
1,4-TOLUQUINONE
2-METHYL-P-BENZOQUINONE
2-METHYL-1,4-BENZOQUINONE
2-METHYL-1,4-QUINONE
2-METHYLBENZOQUINONE
2-METHYLBENZOQUINONE-1,4
2-METHYLQUINONE
2,5-CYCLOHEXADIENE-1,4-DIONE, 2-METHYL- (9CI) | C7H6O2 | CC1=CC(=O)C=CC1=O | 122 | 0 | 0 | true | false | 0 | 0 | 0 | 0 | 0 | 0 | 12.339608 | 1 | Consistent with Molecular Formula | null | null |
2 | 2 | 1 | 8,447 | 66,955 | 120-78-5 | ligprep_2-out.2 | ACCEL TM
ALTAX
BENZOTHIAZOL-2-YL DISULFIDE
BENZOTHIAZOLE DISULFIDE
BENZOTHIAZOLE, 2,2'-DITHIOBIS- (8CI9CI)
BENZOTHIAZOLYL DISULFIDE
BIS(BENZOTHIAZOLYL) DISULFIDE
BIS(2-BENZOTHIAZOLYL) DISULFIDE
BIS(2-BENZOTHIAZYL) DISULFIDE
DI-2-BENZOTHIAZOLYL DISULFIDE
DIBENZOTHIAZOLYL DISULFIDE
DIBENZOTHIAZYL DISULFIDE
DIBENZOYLTHIAZYL DISULFIDE
DIBENZTHIAZYL DISULFIDE
MBTS
MBTS RUBBER ACCELERATOR
PNEUMAX DM
ROYAL MBTS
THIOFIDE
VULKACIT DM
VULKACIT DM/C
WLN: T56 BN DSJ CSS-CT56 BN DSJ
2-BENZOTHIAZOLYL DISULFIDE
2-BENZOTHIAZYL DISULFIDE
2-MERCAPTOBENZOTHIAZOLE DISULFIDE
2-MERCAPTOBENZOTHIAZYL DISULFIDE
2,2'-BENZOTHIAZYL DISULFIDE
2,2'-DIBENZOTHIAZYL DISULFIDE
2,2'-DITHIOBISBENZOTHIAZOLE
2,2'-DITHIOBIS[BENZOTHIAZOLE]
BENZOTHIAZYL DISULFIDE
EKAGOM GS
VULCAFOR MBTS | C14H8N2S4 | S(Sc1nc2ccccc2s1)c3nc4ccccc4s3 | 332 | 0 | 0 | true | false | 0 | 0 | 0 | 0 | 0 | 0 | 9.845937 | 1 | Consistent with Molecular Formula | null | null |
3 | 3 | 1 | 13,681 | 66,956 | 946-31-6 | ligprep_2-out.3 | PHENOL, 2-CHLORO-4,6-DINITRO- (8CI9CI)
USAF DO-60
WLN: WNR BQ CG ENW
2-CHLORO-4,6-DINITROPHENOL
2,4-DINITRO-6-CHLOROPHENOL
6-CHLORO-2,4-DINITROPHENOL | C6H3ClN2O5 | Oc1c(Cl)cc(cc1[N+](=O)[O-])[N+](=O)[O-] | 219 | -1 | 5 | true | false | 0 | 0.000066 | 0.0001 | 0.0001 | 0 | 0 | 23.547359 | 1 | Molecular Weight inconsistent. | null | null |
4 | 4 | 1 | 8,486 | 66,957 | 121-66-4 | ligprep_2-out.4 | AMINONITROTHIAZOLE
AMNIZOL SOLUBLE
ENHEPTIN (VAN)
ENHEPTIN T
ENHEPTIN-T
ENTRAMIN
NITRAMIN IDO
NCI-C03065
THIAZOLE, 2-AMINO-5-NITRO- (8CI)
U 7458
USAF EK-6561
WLN: T5N CSJ BZ DNW
2-AMINO-5-NITROTHIAZOLE
2-THIAZOLAMINE, 5-NITRO- (9CI)
5-NITRO-2-THIAZOLYLAMINE | C3H3N3O2S | Nc1ncc(s1)[N+](=O)[O-] | 145 | 0 | 2 | true | false | 0 | 0 | 0 | 0 | 0 | 0 | 2.712481 | 1 | Consistent with Molecular Formula | null | null |
5 | 5 | 1 | 8,341 | 66,958 | 117-79-3 | ligprep_2-out.5 | .BETA.-AMINOANTHRAQUINONE
ANTHRAQUINONE, 2-AMINO- (8CI)
AAQ
WLN: L C666 BV IVJ EZ
2-AMINO-9,10-ANTHRACENEDIONE
2-AMINO-9,10-ANTHRAQUINONE
2-AMINOANTHRAQUINONE
2-AAQ
NCI-C01876
9,10-ANTHRACENEDIONE, 2-AMINO- (9CI) | C14H9NO2 | Nc1ccc2C(=O)c3ccccc3C(=O)c2c1 | 223 | 0 | 0 | true | false | 0 | 0 | 0 | 0 | 0 | 0 | 20.520796 | 1 | Consistent with Molecular Formula | null | null |
6 | 6 | 1 | 72,753 | 66,959 | 5350-25-4 | ligprep_2-out.6 | 4',5'-DIBROMOFLUORESCEIN | C20H10Br2O5 | OC(=O)c1ccccc1C2=C3C=CC(=O)C(=C3Oc4c(Br)c(O)ccc24)Br | 490 | -2 | 2 | true | false | 0 | 0.632723 | 0.3164 | 0.3164 | 0 | 0.3164 | 66.948289 | null | Consistent with Molecular Formula | null | null |
7 | 6 | 2 | 72,753 | 66,959 | 5350-25-4 | ligprep_2-out.7 | 4',5'-DIBROMOFLUORESCEIN | C20H10Br2O5 | OC(=O)c1ccccc1C2=C3C=CC(=O)C(=C3Oc4c(Br)c(O)ccc24)Br | 490 | -1 | 1 | true | false | 0 | 0.531285 | 0.5288 | 0.0024 | 0.5264 | 0.5288 | 60.25942 | null | Consistent with Molecular Formula | null | null |
8 | 7 | 1 | 21,448 | 66,960 | 5350-26-5 | ligprep_2-out.8 | WLN: L66 BV EVJ CN1&1 DG
1,4-NAPHTHALENEDIONE, 2-CHLORO-3-(DIMETHYLAMINO)- (9CI)
1,4-NAPHTHOQUINONE, 2-CHLORO-3-(DIMETHYLAMINO)-
2-CHLORO-3-(DIMETHYLAMINO)-1,4-NAPHTHOQUINONE
2-DIMETHYLAMINO-3-CHLORO-1,4-NAPHTHOQUINONE | C12H10ClNO2 | CN(C)C1=C(Cl)C(=O)c2ccccc2C1=O | 236 | 0 | 0 | true | false | 0 | 0.026476 | 0.0132 | 0.0132 | 0 | 0.0132 | 49.487946 | null | Molecular Weight inconsistent. | null | null |
9 | 7 | 2 | 21,448 | 66,960 | 5350-26-5 | ligprep_2-out.9 | WLN: L66 BV EVJ CN1&1 DG
1,4-NAPHTHALENEDIONE, 2-CHLORO-3-(DIMETHYLAMINO)- (9CI)
1,4-NAPHTHOQUINONE, 2-CHLORO-3-(DIMETHYLAMINO)-
2-CHLORO-3-(DIMETHYLAMINO)-1,4-NAPHTHOQUINONE
2-DIMETHYLAMINO-3-CHLORO-1,4-NAPHTHOQUINONE | C12H10ClNO2 | CN(C)C1=C(Cl)C(=O)c2ccccc2C1=O | 236 | 1 | 1 | true | false | 0 | 2.258792 | 2.2588 | 0 | 2.2588 | 2.2588 | 42.071761 | null | Molecular Weight inconsistent. | null | null |
10 | 8 | 1 | 31,426 | 66,961 | 129-15-7 | ligprep_2-out.10 | ANTHRAQUINONE, 2-METHYL-1-NITRO- (8CI)
NCI-C01923
WLN: L C666 BV IVJ DNW E1
1-N-2-MA (RUSSIAN)
1-NITRO-2-METHYLANTHRAQUINONE
2-METHYL-1-NITRO-9,10-ANTHRACENEDIONE
2-METHYL-1-NITROANTHRAQUINONE
9,10-ANTHRACENEDIONE, 2-METHYL-1-NITRO- (9CI) | C15H9NO4 | Cc1ccc2C(=O)c3ccccc3C(=O)c2c1[N+](=O)[O-] | 267 | 0 | 2 | true | false | 0 | 0 | 0 | 0 | 0 | 0 | 29.949087 | 1 | Consistent with Molecular Formula | null | null |
11 | 9 | 1 | 135,417,349 | 66,962 | 95-45-4 | ligprep_2-out.11 | BIACETYL, DIOXIME
DIACETYLDIOXIME
DIMETHYLGLYOXIME
GLYOXIME, DIMETHYL-
WLN: QNUY1&Y1&UNQ
2,3-BUTANEDIONE DIOXIME
2,3-BUTANEDIONE, DIOXIME (8CI9CI)
2,3-DIISONITROSOBUTANE | C4H8N2O2 | C\C(=N\O)\C(=N/O)\C | 116 | 0 | 0 | true | false | 0 | 0 | 0 | 0 | 0 | 0 | 41.25626 | 1 | Consistent with Molecular Formula | null | null |
12 | 10 | 1 | 11,776 | 66,963 | 603-35-0 | ligprep_2-out.12 | PHOSPHINE, TRIPHENYL- (8CI9CI)
TRIPHENYLPHOSPHINE
TRIPHENYLPHOSPHORUS
WLN: RPR&R | C18H15P | c1ccc(cc1)P(c2ccccc2)c3ccccc3 | 262 | 0 | 0 | true | false | 0 | 0 | 0 | 0 | 0 | 0 | 34.009895 | 1 | Consistent with Molecular Formula | null | null |
13 | 11 | 1 | 2,374 | 66,964 | 88-58-4 | ligprep_2-out.13 | DIBUG
DYBUG
DTBHQ
HYDROQUINONE, 2,5-DI-TERT-BUTYL- (8CI)
SANTOVAR O
WLN: L6V DVJ BX1&1&1 EX1&1&1
1,4-BENZENEDIOL, 2,5-BIS(1,1-DIMETHYLETHYL)- (9CI)
2,5-DI-TERT-BUTYLHYDROQUINONE | C14H22O2 | CC(C)(C)c1cc(O)c(cc1O)C(C)(C)C | 222 | 0 | 0 | true | false | 0 | 0 | 0 | 0 | 0 | 0 | 23.0493 | 1 | Consistent with Molecular Formula | null | null |
14 | 12 | 1 | 4,021 | 66,965 | 89-25-8 | ligprep_2-out.14 | C.I. DEVELOPER 1
DEVELOPER Z
METHYLPHENYLPYRAZOLONE
NORPHENAZONE
NCI-C03952
WLN: T5NMV DHJ BR& E1
1-PHENYL-3-METHYL-5-PYRAZOLONE
1-PHENYL-3-METHYLPYRAZOLONE
2-PYRAZOLIN-5-ONE, 3-METHYL-1-PHENYL- (8CI)
3-METHYL-1-PHENYL-2-PYRAZOLIN-5-ONE
3H-PYRAZOL-3-ONE, 2,4-DIHYDRO-5-METHYL-2-PHENYL- (9CI)
5-PYRAZOLONE, 3-METHYL-1-PHENYL-
3-METHYL-1-PHENYL-5-PYRAZOLONE | C10H10N2O | CC1=NN(C(=O)C1)c2ccccc2 | null | 0 | 0 | true | false | 0 | 0 | 0 | 0 | 0 | 0 | 11.898056 | 1 | Consistent with Molecular Formula | null | null |
15 | 13 | 1 | 94,711 | 66,966 | 1198-40-9 | ligprep_2-out.15 | 4-AMINO-7-CHLOROQUINOLINE | C9H7ClN2 | Nc1ccnc2cc(Cl)ccc12 | 179 | 1 | 1 | true | false | 0 | 0.061483 | 0.0307 | 0.0307 | 0 | 0.0307 | 21.601871 | null | Molecular Weight inconsistent. | null | null |
16 | 13 | 2 | 94,711 | 66,966 | 1198-40-9 | ligprep_2-out.16 | 4-AMINO-7-CHLOROQUINOLINE | C9H7ClN2 | Nc1ccnc2cc(Cl)ccc12 | 179 | 0 | 0 | true | false | 0 | 1.768297 | 1.7683 | 0 | 1.7683 | 1.7683 | 19.333597 | null | Molecular Weight inconsistent. | null | null |
17 | 14 | 1 | 219,122 | 66,967 | 940-53-4 | ligprep_2-out.17 | 2-HEXYLPIPERIDINE | C11H23N | CCCCCCC1CCCCN1 | 169 | 1 | 1 | true | false | 0 | 0.000014 | 0 | 0 | 0 | 0 | 13.859575 | 1 | Consistent with Molecular Formula | null | null |
18 | 15 | 1 | 69,504 | 66,968 | 642-31-9 | ligprep_2-out.18 | 9-ANTHRACENECARBOXALDEHYDE (9CI)
9-ANTHRALDEHYDE (8CI)
9-ANTHRYLALDEHYDE
9-ANTHRYLCARBOXALDEHYDE
9-FORMYLANTHRACENE | C15H10O | O=Cc1c2ccccc2cc3ccccc13 | null | 0 | 0 | true | false | 0 | 0 | 0 | 0 | 0 | 0 | 37.856065 | 1 | Consistent with Molecular Formula | null | null |
19 | 16 | 1 | 67,184 | 66,969 | 128-08-5 | ligprep_2-out.19 | N-BROMOSUCCIMIDE
N-BROMOSUCCINIMIDE
NBS
SUCCINBROMIDE
SUCCINBROMIMIDE
SUCCINIBROMIMIDE
SUCCINIMIDE, N-BROMO- (8CI)
WLN: T5VNVTJ BE
2,5-PYRROLIDINEDIONE, 1-BROMO- (9CI) | C4H4BrNO2 | BrN1C(=O)CCC1=O | 178 | 0 | 0 | true | false | 0 | 0 | 0 | 0 | 0 | 0 | -5.03149 | 1 | Molecular Weight inconsistent. | null | null |
20 | 17 | 1 | 219,123 | 66,970 | 3158-55-2 | ligprep_2-out.20 | 4-AMINO-3-PENTADECYLPHENOL | C21H37NO | CCCCCCCCCCCCCCCc1cc(O)ccc1N | 320 | 0 | 0 | true | false | 0 | 0.110763 | 0.1108 | 0 | 0.1108 | 0.1108 | 15.661627 | null | Molecular Weight inconsistent. | null | null |
21 | 17 | 2 | 219,123 | 66,970 | 3158-55-2 | ligprep_2-out.21 | 4-AMINO-3-PENTADECYLPHENOL | C21H37NO | CCCCCCCCCCCCCCCc1cc(O)ccc1N | 320 | 1 | 1 | true | false | 0 | 2.096162 | 1.0563 | 1.0481 | 0.0082 | 1.0481 | 20.82405 | null | Molecular Weight inconsistent. | null | null |
22 | 18 | 1 | 219,124 | 66,971 | 607-07-8 | ligprep_2-out.22 | 1,2-BIS(2-BIPHENYLYLOXY)ETHANE | C26H22O2 | C(COc1ccccc1c2ccccc2)Oc3ccccc3c4ccccc4 | 366 | 0 | 0 | true | false | 0 | 0 | 0 | 0 | 0 | 0 | 56.255988 | 1 | Consistent with Molecular Formula | null | null |
23 | 19 | 1 | 12,528 | 66,972 | 638-46-0 | ligprep_2-out.23 | BUTANE, 1-(ETHYLTHIO)- (9CI)
BUTYL ETHYL SULFIDE
ETHYL BUTYL SULFIDE
SULFIDE, BUTYL ETHYL (8CI)
3-THIAHEPTANE | C6H14S | CCCCSCC | 118 | 0 | 0 | true | false | 0 | 0 | 0 | 0 | 0 | 0 | 0.053448 | 1 | Consistent with Molecular Formula | null | null |
24 | 20 | 1 | 5,354,049 | 66,973 | 5350-37-8 | ligprep_2-out.24 | 7-ACETAMIDO-1,8-NAPHTHYRIDIN-4-OL | C10H9N3O2 | CC(=O)Nc1ccc2c(O)ccnc2n1 | null | 0 | 0 | true | false | 0 | 0.038595 | 0.017 | 0.017 | 0 | 0.0216 | 9.138668 | null | Consistent with Molecular Formula | null | null |
25 | 20 | 2 | 5,354,049 | 66,973 | 5350-37-8 | ligprep_2-out.25 | 7-ACETAMIDO-1,8-NAPHTHYRIDIN-4-OL | C10H9N3O2 | CC(=O)Nc1ccc2c(O)ccnc2n1 | null | -1 | 1 | true | false | 0 | 2.265249 | 2.2607 | 0.1465 | 2.1142 | 2.1187 | 16.189334 | null | Consistent with Molecular Formula | null | null |
26 | 21 | 1 | 5,354,050 | 66,974 | 1569-15-9 | ligprep_2-out.26 | 7-AMINO-4-METHYL-1,8-NAPHTHYRIDIN-2-OL | C9H9N3O | CC1=CC(=O)N=C2NC(=CC=C12)N | 175 | 0 | 0 | true | false | 0 | 0.000009 | 0.0021 | 0 | 0.0021 | 0 | 19.789791 | 1 | Consistent with Molecular Formula | null | null |
27 | 22 | 1 | 5,354,051 | 66,975 | 5350-39-0 | ligprep_2-out.27 | 7-AMINO-4-HYDROXY-1,8-NAPHTHYRIDINE-3-CARBOXYLIC ACID, ETHYL ESTER | C11H11N3O3 | CCOC(=O)c1cnc2nc(N)ccc2c1O | 233 | 0 | 0 | true | false | 0 | 0.041224 | 0.0193 | 0.0193 | 0 | 0.022 | 11.051892 | null | Consistent with Molecular Formula | null | null |
28 | 22 | 2 | 5,354,051 | 66,975 | 5350-39-0 | ligprep_2-out.28 | 7-AMINO-4-HYDROXY-1,8-NAPHTHYRIDINE-3-CARBOXYLIC ACID, ETHYL ESTER | C11H11N3O3 | CCOC(=O)c1cnc2nc(N)ccc2c1O | 233 | -1 | 1 | true | false | 0 | 2.12184 | 2.1194 | 0.0793 | 2.0401 | 2.0425 | 12.784008 | null | Consistent with Molecular Formula | null | null |
29 | 23 | 1 | 219,127 | 66,976 | 5350-40-3 | ligprep_2-out.29 | 2-(BENZYLIDENEAMINO)-4-PICOLINE
4-METHYL-N-[PHENYLMETHYLIDENE]PYRIDIN-2-AMINE | C13H12N2 | Cc1ccnc(c1)\N=C\c2ccccc2 | null | 1 | 1 | true | false | 0 | 0.040978 | 0.0205 | 0.0205 | 0 | 0.0205 | 25.897834 | null | Consistent with Molecular Formula | null | null |
30 | 23 | 2 | 219,127 | 66,976 | 5350-40-3 | ligprep_2-out.30 | 2-(BENZYLIDENEAMINO)-4-PICOLINE
4-METHYL-N-[PHENYLMETHYLIDENE]PYRIDIN-2-AMINE | C13H12N2 | Cc1ccnc(c1)\N=C\c2ccccc2 | null | 0 | 0 | true | false | 0 | 2.003596 | 2.0036 | 0 | 2.0036 | 2.0036 | 24.839667 | null | Consistent with Molecular Formula | null | null |
31 | 24 | 1 | 21,449 | 538,173 | 5350-41-4 | ligprep_2-out.31 | (BENZYLTRIMETHYL)AMMONIUM BROMIDE(BTM)
(TRIMETHYLBENZYL)AMMONIUM BROMIDE
AMMONIUM, (BENZYLTRIMETHYL)-, BROMIDE
BENZENEMETHANAMINIUM, N,N,N-TRIMETHYL-, BROMIDE (9CI)
N-BENZYL-N,N,N-TRIMETHYLAMMONIUM BROMIDE
WLN: 1K1&1&1R &E
WV 562 (GERMAN) | C10H16N.Br | C[N+](C)(C)Cc1ccccc1 | 230 | 1 | 1 | true | false | 0 | 0 | 0 | 0 | 0 | 0 | 17.26232 | 1 | Molecular Weight inconsistent. | null | null |
32 | 25 | 1 | 20,439,189 | 538,174 | 5350-42-5 | ligprep_2-out.32 | AMMONIUM, BENZOYLTRIMETHYL-, BROMIDE (8CI)
BENZENEMETHANAMINIUM, N,N,N-TRIMETHYL-.ALPHA.-OXO-, BROMIDE (9CI) | C10H14NO.Br | C[N+](C)(C)C(=O)c1ccccc1 | 244 | 1 | 1 | true | false | 0 | 0 | 0 | 0 | 0 | 0 | 37.616932 | 1 | Molecular Weight inconsistent. | null | null |
33 | 26 | 1 | 219,128 | 66,977 | 5350-43-6 | ligprep_2-out.33 | 3-IODO-1,1,1-TRIPHENYLPROPANE | C21H19I | ICCC(c1ccccc1)(c2ccccc2)c3ccccc3 | 398 | 0 | 0 | true | false | 0 | 0 | 0 | 0 | 0 | 0 | 45.27062 | 1 | Consistent with Molecular Formula | null | null |
34 | 27 | 1 | 24,180,725 | 538,175 | 5350-44-7 | ligprep_2-out.34 | TRIMETHYL(2,4,6-TRIMETHYLBENZYL)AMMONIUM IODIDE | C13H22N.I | Cc1cc(C)c(C[N+](C)(C)C)c(C)c1 | 319 | 1 | 1 | true | false | 0 | 0 | 0 | 0 | 0 | 0 | 18.295389 | 1 | Molecular Weight inconsistent. | null | null |
35 | 28 | 1 | 219,129 | 66,978 | 5350-45-8 | ligprep_2-out.35 | 3-HYDROXY-3-METHYL-3-(4-NITROPHENYL)PROPANOIC ACID | C10H11NO5 | CC(O)(CC(=O)O)c1ccc(cc1)[N+](=O)[O-] | 225 | -1 | 3 | true | false | 0 | 0.003746 | 0.0019 | 0.0019 | 0 | 0.0019 | 12.924275 | null | Consistent with Molecular Formula | null | null |
36 | 29 | 1 | 21,494 | 66,979 | 5395-79-9 | ligprep_2-out.36 | 4-CHLORO=4'-METHYLBENZOPHENONE
(4-CHLOROPHENYL)(4-METHYLPHENYL)METHANONE | C14H11ClO | Cc1ccc(cc1)C(=O)c2ccc(Cl)cc2 | null | 0 | 0 | true | false | 0 | 0 | 0 | 0 | 0 | 0 | 18.6059 | 1 | Consistent with Molecular Formula | null | null |
37 | 30 | 1 | 135,408,704 | 66,980 | 699-06-9 | ligprep_2-out.37 | P-HYDROXYBENZALDEHYDE OXIME
P-HYDROXYBENZALDOXIME
BENZALDEHYDE, P-HYDROXY-, OXIME (8CI)
BENZALDEHYDE, 4-HYDROXY-, OXIME (9CI)
4-HYDROXYBENZALDEHYDE OXIME
4-HYDROXYBENZALDOXIME | C7H7NO2 | O\N=C\c1ccc(O)cc1 | 137 | 0 | 0 | true | false | 0 | 0.000451 | 0.0005 | 0 | 0.0005 | 0.0005 | 10.753058 | null | Consistent with Molecular Formula | null | null |
38 | 31 | 1 | 5,284,471 | 538,176 | 6334-11-8 | ligprep_2-out.38 | BENZENAMINE, 2,4,6-TRIMETHYL-, HYDROCHLORIDE (9CI)
MESIDINE HYDROCHLORIDE
MESIDINE MONOHYDROCHLORIDE
WLN: ZR B1 D1 F1 &GH
2,4,6-TRIMETHYLANILINE HYDROCHLORIDE
ANILINE, 2,4,6-TRIMETHYL-, HYDROCHLORIDE (8CI) | C9H13N.ClH | Cc1cc(C)c(N)c(C)c1 | 172 | 0 | 0 | true | false | 0 | 0.004669 | 0.0047 | 0 | 0.0047 | 0.0047 | 6.715608 | null | Molecular Weight inconsistent. | null | null |
39 | 32 | 1 | 219,131 | 66,981 | 5350-47-0 | ligprep_2-out.39 | 4-METHYL-4'-NITROBENZOPHENONE
(4-METHYLPHENYL)(4-NITROPHENYL)METHANONE | C14H11NO3 | Cc1ccc(cc1)C(=O)c2ccc(cc2)[N+](=O)[O-] | null | 0 | 2 | true | false | 0 | 0 | 0 | 0 | 0 | 0 | 23.681958 | 1 | Consistent with Molecular Formula | null | null |
40 | 33 | 1 | 69,031 | 66,982 | 599-67-7 | ligprep_2-out.40 | .ALPHA.-METHYLBENZHYDROL
BENZENEMETHANOL, .ALPHA.-METHYL-.ALPHA.-PHENYL- (9CI)
BENZHYDROL, .ALPHA.-METHYL- (8CI)
DIPHENYLMETHYLCARBINOL
METHYLDIPHENYLCARBINOL
1,1-DIPHENYL-1-ETHANOL
1,1-DIPHENYLETHANOL | C14H14O | CC(O)(c1ccccc1)c2ccccc2 | 198 | 0 | 0 | true | false | 0 | 0 | 0 | 0 | 0 | 0 | 24.357169 | 1 | Consistent with Molecular Formula | null | null |
41 | 34 | 1 | 5,369,356 | 66,983 | 3431-62-7 | ligprep_2-out.41 | M-NITROBENZALDEHYDE OXIME
M-NITROBENZALDOXIME
BENZALDEHYDE, M-NITRO-, OXIME (8CI)
BENZALDEHYDE, 3-NITRO-, OXIME (9CI)
3-NITROBENZALDEHYDE OXIME
3-NITROBENZALDOXIME | C7H6N2O3 | O\N=C/c1cccc(c1)[N+](=O)[O-] | 166 | 0 | 2 | true | false | 0 | 0 | 0 | 0 | 0 | 0 | 25.852234 | 1 | Consistent with Molecular Formula | null | null |
42 | 35 | 1 | 219,133 | 66,984 | 5350-50-5 | ligprep_2-out.42 | 7-CHLORO-3-NITRO-4-QUINOLINOL | C9H5ClN2O3 | Oc1c(cnc2cc(Cl)ccc12)[N+](=O)[O-] | null | 0 | 2 | true | false | 0 | 0.801311 | 0.4007 | 0.4007 | 0 | 0.4007 | 14.278951 | null | Consistent with Molecular Formula | null | null |
43 | 35 | 2 | 219,133 | 66,984 | 5350-50-5 | ligprep_2-out.43 | 7-CHLORO-3-NITRO-4-QUINOLINOL | C9H5ClN2O3 | Oc1c(cnc2cc(Cl)ccc12)[N+](=O)[O-] | null | -1 | 3 | true | false | 0 | 0.421148 | 0.4211 | 0.0003 | 0.4209 | 0.4209 | 23.326954 | null | Consistent with Molecular Formula | null | null |
44 | 36 | 1 | 219,134 | 66,985 | 5350-51-6 | ligprep_2-out.44 | 4-CHLORO-3,5-DIMETHYLQUINOLINE | C11H10ClN | Cc1cnc2cccc(C)c2c1Cl | null | 0 | 0 | true | false | 0 | 0.016146 | 0.0161 | 0 | 0.0161 | 0.0161 | 25.932363 | null | Consistent with Molecular Formula | null | null |
45 | 36 | 2 | 219,134 | 66,985 | 5350-51-6 | ligprep_2-out.45 | 4-CHLORO-3,5-DIMETHYLQUINOLINE | C11H10ClN | Cc1cnc2cccc(C)c2c1Cl | null | 1 | 1 | true | false | 0 | 4.285141 | 2.1426 | 2.1426 | 0 | 2.1426 | 29.660445 | null | Consistent with Molecular Formula | null | null |
46 | 37 | 1 | 219,135 | 66,986 | 5397-23-9 | ligprep_2-out.46 | CARBAMIC ACID, 2-ETHYL-1,2-DIPHENYLBUTYL ESTER | C19H23NO2 | CCC(CC)(C(OC(=O)N)c1ccccc1)c2ccccc2 | 297 | 0 | 0 | true | false | 0 | 0 | 0 | 0 | 0 | 0 | 24.462368 | 1 | Consistent with Molecular Formula | null | null |
47 | 38 | 1 | 9,560,990 | 66,987 | 5350-52-7 | ligprep_2-out.47 | 2,4-DIPHENYLACETOACETONITRILE OXIME | C16H14N2O | O\N=C(/Cc1ccccc1)\C(C#N)c2ccccc2 | 250 | 0 | 0 | true | false | 0 | 0 | 0.0001 | 0 | 0.0001 | 0 | 28.195401 | 1 | Consistent with Molecular Formula | null | null |
48 | 39 | 1 | 94,178 | 66,988 | 614-29-9 | ligprep_2-out.48 | .ALPHA.-HYDROXYDIBENZYL
BENZENEETHANOL, .ALPHA.-PHENYL- (9CI)
BENZYLPHENYLCARBINOL
ETHANOL, 1,2-DIPHENYL- (8CI)
1,2-DIPHENYL-1-HYDROXYETHANE
1,2-DIPHENYLETHANOL | C14H14O | OC(Cc1ccccc1)c2ccccc2 | null | 0 | 0 | true | false | 0 | 0 | 0 | 0 | 0 | 0 | 19.781993 | 1 | Consistent with Molecular Formula | null | null |
49 | 40 | 1 | 219,137 | 66,989 | 726-18-1 | ligprep_2-out.49 | BIS(4-METHYOXYPHENYL)METHANE | C15H16O2 | COc1ccc(Cc2ccc(OC)cc2)cc1 | null | 0 | 0 | true | false | 0 | 0 | 0 | 0 | 0 | 0 | 24.725863 | 1 | Consistent with Molecular Formula | null | null |
50 | 41 | 1 | 219,138 | 66,990 | 5350-55-0 | ligprep_2-out.50 | N,N,O-TRIMETHYL-.ALPHA.-PHENYLBENZYLAMINE
N,N-DIMETHYL-1-(2-METHYLPHENYL)-1-PHENYLMETHANAMINE | C16H19N | CN(C)C(c1ccccc1)c2ccccc2C | null | 1 | 1 | true | false | 0 | 0.118422 | 0.0592 | 0.0592 | 0 | 0.0592 | 32.494852 | null | Consistent with Molecular Formula | null | null |
51 | 41 | 2 | 219,138 | 66,990 | 5350-55-0 | ligprep_2-out.51 | N,N,O-TRIMETHYL-.ALPHA.-PHENYLBENZYLAMINE
N,N-DIMETHYL-1-(2-METHYLPHENYL)-1-PHENYLMETHANAMINE | C16H19N | CN(C)C(c1ccccc1)c2ccccc2C | null | 0 | 0 | true | false | 0 | 1.393982 | 1.394 | 0 | 1.394 | 1.394 | 31.478362 | null | Consistent with Molecular Formula | null | null |
52 | 42 | 1 | 138,470 | 66,991 | 5350-56-1 | ligprep_2-out.52 | 2,6-DINITRO-4-METHOXYANILINE | C7H7N3O5 | COc1cc(c(N)c(c1)[N+](=O)[O-])[N+](=O)[O-] | 213 | 0 | 4 | true | false | 0 | 0 | 0.0001 | 0 | 0.0001 | 0 | 26.821329 | 1 | Consistent with Molecular Formula | null | null |
53 | 43 | 1 | 79,304 | 66,992 | 5350-57-2 | ligprep_2-out.53 | BENZOPHENONE HYDRAZONE
BENZOPHENONE, HYDRAZONE (8CI)
METHANONE, DIPHENYL-, HYDRAZONE (9CI) | C13H12N2 | NN=C(c1ccccc1)c2ccccc2 | 196 | 0 | 0 | true | false | 0 | 0 | 0 | 0 | 0 | 0 | 53.646576 | 1 | Consistent with Molecular Formula | null | null |
54 | 44 | 1 | 5,371,961 | 66,993 | 3235-04-9 | ligprep_2-out.54 | P-ANISALDEHYDE OXIME
P-ANISALDEHYDE, OXIME (8CI)
P-METHOXYBENZALDEHYDE OXIME
P-METHOXYBENZALDOXIME
ANISALDOXIME
BENZALDEHYDE, 4-METHOXY-, OXIME (9CI)
4-METHOXYBENZALDEHYDE OXIME
4-METHOXYBENZALDOXIME | C8H9NO2 | COc1ccc(\C=N\O)cc1 | 151 | 0 | 0 | true | false | 0 | 0 | 0 | 0 | 0 | 0 | 16.836066 | 1 | Consistent with Molecular Formula | null | null |
55 | 45 | 1 | 219,139 | 66,994 | 5350-59-4 | ligprep_2-out.55 | BENZENEMETHANAMINE, N-(DIPHENYLMETHYLENE)-.ALPHA.-PHENYL- (9CI) | C26H21N | c1ccc(cc1)C(N=C(c2ccccc2)c3ccccc3)c4ccccc4 | 347 | 0 | 0 | true | false | 0 | 0.303253 | 0.3033 | 0 | 0.3033 | 0.3033 | 73.665326 | null | Consistent with Molecular Formula | null | null |
56 | 45 | 2 | 219,139 | 66,994 | 5350-59-4 | ligprep_2-out.56 | BENZENEMETHANAMINE, N-(DIPHENYLMETHYLENE)-.ALPHA.-PHENYL- (9CI) | C26H21N | c1ccc(cc1)C(N=C(c2ccccc2)c3ccccc3)c4ccccc4 | 347 | 1 | 1 | true | false | 0 | 1.083993 | 0.542 | 0.542 | 0 | 0.542 | 53.782959 | null | Consistent with Molecular Formula | null | null |
57 | 46 | 1 | 219,140 | 66,995 | 574-45-8 | ligprep_2-out.57 | ANILINE, N-(DIPHENYLMETHYLENE)- (8CI)
BENZENAMINE, N-(DIPHENYLMETHYLENE)- (9CI)
BENZHYDRYLIDENIMINE, N-PHENYL-
BENZOPHENONE ANIL
N-(.ALPHA.-PHENYLBENZYLIDENE)ANILINE
N-(DIPHENYLMETHYLENE)ANILINE | C19H15N | c1ccc(cc1)N=C(c2ccccc2)c3ccccc3 | 257 | 0 | 0 | true | false | 0 | 0 | 0 | 0 | 0 | 0 | 61.999849 | 1 | Consistent with Molecular Formula | null | null |
58 | 47 | 1 | 219,141 | 66,996 | 5350-61-8 | ligprep_2-out.58 | 2-METHYL-3-PHENYLQUINOLIN-4-OL | C16H13NO | Cc1nc2ccccc2c(O)c1c3ccccc3 | null | 0 | 0 | true | false | 0 | 0.000103 | 0.0001 | 0.0001 | 0 | 0 | 23.142472 | 1 | Consistent with Molecular Formula | null | null |
59 | 49 | 1 | 18,744 | 66,997 | 3333-15-1 | ligprep_2-out.59 | 2,3-DIPHENYLPROPIONIC ACID | C15H14O2 | OC(=O)C(Cc1ccccc1)c2ccccc2 | null | -1 | 1 | true | false | 0 | 0.00517 | 0.0026 | 0.0026 | 0 | 0.0026 | 25.375516 | null | Consistent with Molecular Formula | null | null |
60 | 50 | 1 | 219,142 | 66,998 | 5350-64-1 | ligprep_2-out.60 | 4-AMINO-5-ETHYL-2-PICOLINE | C8H12N2 | CCc1cnc(C)cc1N | 136 | 1 | 1 | true | false | 0 | 0.000142 | 0.0001 | 0.0001 | 0 | 0 | 14.373375 | 1 | Consistent with Molecular Formula | null | null |
61 | 51 | 1 | 219,143 | 66,999 | 5350-65-2 | ligprep_2-out.61 | 2-METHYL-4-PHENOXY-3-PHENYLQUINOLINE | C22H17NO | Cc1nc2ccccc2c(Oc3ccccc3)c1c4ccccc4 | 311 | 1 | 1 | true | false | 0 | 0.049165 | 0.0246 | 0.0246 | 0 | 0.0246 | 49.931921 | 1 | Consistent with Molecular Formula | null | null |
62 | 51 | 2 | 219,143 | 66,999 | 5350-65-2 | ligprep_2-out.62 | 2-METHYL-4-PHENOXY-3-PHENYLQUINOLINE | C22H17NO | Cc1nc2ccccc2c(Oc3ccccc3)c1c4ccccc4 | 311 | 0 | 0 | true | false | 0 | 1.897713 | 1.8977 | 0 | 1.8977 | 1.8977 | 48.670802 | 1 | Consistent with Molecular Formula | null | null |
63 | 52 | 1 | 219,144 | 67,000 | 5350-66-3 | ligprep_2-out.63 | 2,3,3-TRIPHENYLPROPIONITRILE | C21H17N | N#CC(C(c1ccccc1)c2ccccc2)c3ccccc3 | 283 | 0 | 0 | true | false | 0 | 0 | 0 | 0 | 0 | 0 | 33.59698 | 1 | Consistent with Molecular Formula | null | null |
64 | 53 | 1 | 219,145 | 67,001 | 5350-67-4 | ligprep_2-out.64 | 2-(DIMETHYLAMINO)PROPIONITRILE | C5H10N2 | CC(C#N)N(C)C | 98 | 0 | 0 | true | false | 0 | 0.020332 | 1.483 | 0 | 1.483 | 0.0203 | 6.051843 | null | Consistent with Molecular Formula | null | null |
65 | 53 | 2 | 219,145 | 67,001 | 5350-67-4 | ligprep_2-out.65 | 2-(DIMETHYLAMINO)PROPIONITRILE | C5H10N2 | CC(C#N)N(C)C | 98 | 1 | 1 | true | false | 0 | 2.05866 | 0.0512 | 0.0506 | 0.0006 | 2.0081 | 9.986802 | null | Consistent with Molecular Formula | null | null |
66 | 54 | 1 | 219,146 | 67,002 | 5350-68-5 | ligprep_2-out.66 | 2-ACETYL-1-INDANONE | C11H10O2 | CC(=O)C1Cc2ccccc2C1=O | 174 | 0 | 0 | true | false | 0 | 0.089312 | 0.0893 | 0 | 0.0893 | 0.0893 | 10.785516 | 1 | Consistent with Molecular Formula | null | null |
67 | 54 | 2 | 219,146 | 67,002 | 5350-68-5 | ligprep_2-out.67 | 2-ACETYL-1-INDANONE | C11H10O2 | CC(=O)C1Cc2ccccc2C1=O | 174 | -1 | 1 | true | false | 0 | 1.16597 | 0.0008 | 0.0008 | 0 | 1.1652 | 14.697608 | null | Consistent with Molecular Formula | null | null |
68 | 55 | 1 | 12,116 | 67,003 | 621-08-9 | ligprep_2-out.68 | BENZENE, 1,1'-[SULFINYLBIS(METHYLENE)]BIS- (9CI)
BENZYL SULFOXIDE (8CI)
DIBENZYL SULFOXIDE
SULFOXIDE, DIBENZYL
TARDIOL D
WLN: R1SO&1R | C14H14OS | O=S(Cc1ccccc1)Cc2ccccc2 | null | 0 | 0 | true | false | 0 | 0 | 0 | 0 | 0 | 0 | 13.49226 | 1 | Consistent with Molecular Formula | null | null |
69 | 56 | 1 | 219,147 | 67,004 | 5350-70-9 | ligprep_2-out.69 | 2-METHYL-2,3-DIPHENYLBUTYRONITRILE | C17H17N | CC(c1ccccc1)C(C)(C#N)c2ccccc2 | 235 | 0 | 0 | true | false | 0 | 0 | 0 | 0 | 0 | 0 | 28.183923 | 1 | Consistent with Molecular Formula | null | null |
70 | 57 | 1 | 219,148 | 67,005 | 88267-97-4 | ligprep_2-out.70 | 5,6,7,8-TETRAHYDRO-4-METHYL-2-QUINAZOLINOL | C9H12N2O | CC1=NC(=O)NC2=C1CCCC2 | 164 | 0 | 0 | true | false | 0 | 0.400609 | 0.0068 | 0 | 0.0067 | 0.4006 | 20.660992 | 0.515088 | Consistent with Molecular Formula | null | null |
71 | 57 | 2 | 219,148 | 67,005 | 88267-97-4 | ligprep_2-out.71 | 5,6,7,8-TETRAHYDRO-4-METHYL-2-QUINAZOLINOL | C9H12N2O | CC1=NC(=O)NC2=C1CCCC2 | 164 | 0 | 0 | true | false | 0 | 0.427905 | 0.0068 | 0 | 0.0068 | 0.4279 | 21.747158 | 0.482988 | Consistent with Molecular Formula | null | null |
72 | 58 | 1 | 219,149 | 67,006 | 5350-71-0 | ligprep_2-out.72 | 1,1,1',1'-TETRAPHENYLDIMETHYLAMINE | C26H23N | N(C(c1ccccc1)c2ccccc2)C(c3ccccc3)c4ccccc4 | 349 | 1 | 1 | true | false | 0 | 0.313364 | 0.1567 | 0.1567 | 0 | 0.1567 | 47.114384 | null | Consistent with Molecular Formula | null | null |
73 | 58 | 2 | 219,149 | 67,006 | 5350-71-0 | ligprep_2-out.73 | 1,1,1',1'-TETRAPHENYLDIMETHYLAMINE | C26H23N | N(C(c1ccccc1)c2ccccc2)C(c3ccccc3)c4ccccc4 | 349 | 0 | 0 | true | false | 0 | 0.864686 | 0.8647 | 0 | 0.8647 | 0.8647 | 54.114879 | null | Consistent with Molecular Formula | null | null |
74 | 59 | 1 | 219,150 | 67,007 | 5004-45-5 | ligprep_2-out.74 | 1(2H)-PHTHALAZINONE, 4-PHENYL- (8CI9CI)
4-PHENYLPHTHALAZIN-1-ONE | C14H10N2O | Oc1nnc(c2ccccc2)c3ccccc13 | null | 0 | 0 | true | false | 0 | 0.000096 | 0.0001 | 0.0001 | 0 | 0 | 50.738044 | 1 | Consistent with Molecular Formula | null | null |
75 | 60 | 1 | 94,713 | 67,008 | 826-54-0 | ligprep_2-out.75 | 2-METHYL-2-PHENYLPROPANAMIDE | C10H13NO | CC(C)(C(=O)N)c1ccccc1 | 163 | 0 | 0 | true | false | 0 | 0 | 0 | 0 | 0 | 0 | 17.633524 | 1 | Consistent with Molecular Formula | null | null |
76 | 61 | 1 | 68,992 | 67,009 | 595-91-5 | ligprep_2-out.76 | .ALPHA.-TOLUIC ACID, .ALPHA.,.ALPHA.-DIPHENYL-
ACETIC ACID, TRIPHENYL- (8CI)
BENZENEACETIC ACID, .ALPHA.,.ALPHA.-DIPHENYL- (9CI)
TRIPHENYLACETIC ACID | C20H16O2 | OC(=O)C(c1ccccc1)(c2ccccc2)c3ccccc3 | 288 | -1 | 1 | true | false | 0 | 0.000941 | 0.0005 | 0.0005 | 0 | 0.0005 | 58.65165 | null | Consistent with Molecular Formula | null | null |
77 | 62 | 1 | 13,056,170 | 538,178 | 5350-75-4 | ligprep_2-out.77 | BENZYLTRIPROPYLAMMONIUM BROMIDE | C16H28N.Br | CCC[N+](CCC)(CCC)Cc1ccccc1 | 314 | 1 | 1 | true | false | 0 | 0 | 0 | 0 | 0 | 0 | 27.910223 | 1 | Molecular Weight inconsistent. | null | null |
78 | 63 | 1 | 219,151 | 67,010 | 5350-76-5 | ligprep_2-out.78 | 2-MESITYLACETOPHENONE | C17H18O | Cc1cc(C)c(CC(=O)c2ccccc2)c(C)c1 | 238 | 0 | 0 | true | false | 0 | 0 | 0 | 0 | 0 | 0 | 21.88348 | 1 | Consistent with Molecular Formula | null | null |
79 | 64 | 1 | 136,388 | 67,011 | 596-31-6 | ligprep_2-out.79 | BENZENE, 1,1',1''-(METHOXYMETHYLIDYNE)TRIS- (9CI)
ETHER, METHYL TRITYL (8CI)
METHYL TRITYL ETHER
TRIPHENYLMETHYL METHYL ETHER
TRITYL METHYL ETHER | C20H18O | COC(c1ccccc1)(c2ccccc2)c3ccccc3 | 274 | 0 | 0 | true | false | 0 | 0 | 0 | 0 | 0 | 0 | 42.973231 | 1 | Consistent with Molecular Formula | null | null |
80 | 65 | 1 | 219,152 | 67,012 | 5350-78-7 | ligprep_2-out.80 | PHTHALIC ACID, 2,2-DIETHYL-1-PHENYLBUTYL ESTER | C22H26O4 | CCC(CC)(CC)C(OC(=O)c1ccccc1C(=O)O)c2ccccc2 | 354 | -1 | 1 | true | false | 0 | 0.001976 | 0.001 | 0.001 | 0 | 0.001 | 46.615114 | null | Consistent with Molecular Formula | null | null |
81 | 66 | 1 | 219,153 | 67,013 | 5350-79-8 | ligprep_2-out.81 | 3,3,4-TRIPHENYL-2-BUTANONE | C22H20O | CC(=O)C(Cc1ccccc1)(c2ccccc2)c3ccccc3 | 300 | 0 | 0 | true | false | 0 | 0 | 0 | 0 | 0 | 0 | 55.067406 | 1 | Consistent with Molecular Formula | null | null |
82 | 67 | 1 | 69,282 | 67,014 | 620-32-6 | ligprep_2-out.82 | BENZENE, 1,1'-[SULFONYLBIS(METHYLENE)]BIS- (9CI)
BENZYL SULFONE (8CI)
DIBENZYL SULFONE | C14H14O2S | O=S(=O)(Cc1ccccc1)Cc2ccccc2 | null | 0 | 0 | true | false | 0 | 0 | 0 | 0 | 0 | 0 | 7.250125 | 1 | Consistent with Molecular Formula | null | null |
83 | 68 | 1 | 219,154 | 67,015 | 5350-81-2 | ligprep_2-out.83 | DIPHENYLACETIC ACID, TERT-BUTYL ESTER | C18H20O2 | CC(C)(C)OC(=O)C(c1ccccc1)c2ccccc2 | 268 | 0 | 0 | true | false | 0 | 0 | 0 | 0 | 0 | 0 | 28.080483 | 1 | Consistent with Molecular Formula | null | null |
84 | 69 | 1 | 219,155 | 67,016 | 5350-82-3 | ligprep_2-out.84 | 2,2,3-TRIPHENYLPROPIONITRILE | C21H17N | N#CC(Cc1ccccc1)(c2ccccc2)c3ccccc3 | 283 | 0 | 0 | true | false | 0 | 0 | 0 | 0 | 0 | 0 | 38.94724 | 1 | Consistent with Molecular Formula | null | null |
85 | 70 | 1 | 1,549,166 | 67,017 | 779-51-1 | ligprep_2-out.85 | .ALPHA.-METHYLSTILBENE
BENZENE, 1,1'-(1-METHYL-1,2-ETHENEDIYL)BIS- (9CI)
STILBENE, .ALPHA.-METHYL- (8CI)
1-METHYL-1,2-DIPHENYLETHENE
1-PROPENE, 1,2-DIPHENYL-
1,2-DIPHENYL-1-PROPENE
1,2-DIPHENYLPROPENE | C15H14 | C\C(=C/c1ccccc1)\c2ccccc2 | 194 | 0 | 0 | true | false | 0 | 0 | 0 | 0 | 0 | 0 | 27.188979 | 1 | Consistent with Molecular Formula | null | null |
86 | 71 | 1 | 95,296 | 67,018 | 3333-14-0 | ligprep_2-out.86 | 2,3-DIPHENYLPROPIONITRILE | C15H13N | N#CC(Cc1ccccc1)c2ccccc2 | 207 | 0 | 0 | true | false | 0 | 0 | 0 | 0 | 0 | 0 | 21.13839 | 1 | Consistent with Molecular Formula | null | null |
87 | 72 | 1 | 219,156 | 67,019 | 10409-10-6 | ligprep_2-out.87 | 3-HYDROXY-2,3-DIPHENYLBUTYRIC ACID, (MIXTURE OF ISOMERS) | C16H16O3 | CC(O)(C(C(=O)O)c1ccccc1)c2ccccc2 | null | -1 | 1 | true | false | 0 | 0.003785 | 0.0019 | 0.0019 | 0 | 0.0019 | 24.910709 | null | Consistent with Molecular Formula | null | null |
88 | 73 | 1 | 5,354,055 | 67,020 | 5350-86-7 | ligprep_2-out.88 | THREO-2,3-DIPHENYLBUTYRIC ACID | C16H16O2 | C[C@H]([C@@H](C(=O)O)c1ccccc1)c2ccccc2 | null | -1 | 1 | true | true | 0 | 0.005532 | 0.0028 | 0.0028 | 0 | 0.0028 | 26.314479 | null | Consistent with Molecular Formula | null | null |
89 | 74 | 1 | 5,356,407 | 67,021 | 3717-24-6 | ligprep_2-out.89 | (E)-4-CHLOROBENZALDOXIME
P-CHLORO-SYN-BENZALDOXIME
SYN-P-CHLOROBENZALDOXIME
BENZALDEHYDE, P-CHLORO-, OXIME, (E)- (8CI)
BENZALDEHYDE, 4-CHLORO-, OXIME, (E)- (9CI) | C7H6ClNO | O\N=C\c1ccc(Cl)cc1 | 156 | 0 | 0 | true | false | 0 | 0 | 0 | 0 | 0 | 0 | 12.418532 | 1 | Molecular Weight inconsistent. | null | null |
90 | 75 | 1 | 219,159 | 67,022 | 1016-09-7 | ligprep_2-out.90 | DIPHENYLMETHYL METHYL ETHER | C14H14O | COC(c1ccccc1)c2ccccc2 | null | 0 | 0 | true | false | 0 | 0 | 0 | 0 | 0 | 0 | 21.91122 | 1 | Consistent with Molecular Formula | null | null |
91 | 76 | 1 | 219,160 | 67,023 | 1485-72-9 | ligprep_2-out.91 | N-(DIPHENYLMETHYL)BENZAMIDE | C20H17NO | O=C(NC(c1ccccc1)c2ccccc2)c3ccccc3 | null | 0 | 0 | true | false | 0 | 0 | 0 | 0 | 0 | 0 | 35.475604 | 1 | Consistent with Molecular Formula | null | null |
92 | 77 | 1 | 101,569 | 538,179 | 100-94-7 | ligprep_2-out.92 | BENZENEMETHANAMINIUM, N,N-DIMETHYL-N-(PHENYLMETHYL)-, CHLORIDE (9CI)
DIBENZYLDIMETHYLAMMONIUM CHLORIDE
DIMETHYLDIBENZYLAMMONIUM CHLORIDE
AMMONIUM, DIBENZYLDIMETHYL-, CHLORIDE (8CI) | C16H20N.Cl | C[N+](C)(Cc1ccccc1)Cc2ccccc2 | 262 | 1 | 1 | true | false | 0 | 0 | 0 | 0 | 0 | 0 | 26.309822 | 1 | Molecular Weight inconsistent. | null | null |
93 | 79 | 1 | 6,861,467 | 67,024 | 20747-41-5 | ligprep_2-out.93 | PIPERONAL, SYN -OXIME
(E)-1-(1,3-BENZODIOXOL-5-YL)-N-HYDROXYMETHANIMINE | C8H7NO3 | O\N=C\c1ccc2OCOc2c1 | null | 0 | 0 | true | false | 0 | 0 | 0 | 0 | 0 | 0 | 23.461958 | 1 | Consistent with Molecular Formula | null | null |
94 | 80 | 1 | 66,790 | 67,025 | 96-86-6 | ligprep_2-out.94 | BENZAMIDOMALONIC ACID, DIETHYL ESTER
DIETHYL BENZAMIDOMALONATE
DIETHYL BENZOYLAMINOMALONATE
MALONIC ACID, BENZAMIDO-, DIETHYL ESTER (8CI)
PROPANEDIOIC ACID, (BENZOYLAMINO)-, DIETHYL ESTER (9CI) | C14H17NO5 | CCOC(=O)C(NC(=O)c1ccccc1)C(=O)OCC | 279 | 0 | 0 | true | false | 0 | 0.008005 | 0.008 | 0 | 0.008 | 0.008 | 20.839352 | null | Consistent with Molecular Formula | null | null |
95 | 80 | 2 | 66,790 | 67,025 | 96-86-6 | ligprep_2-out.95 | BENZAMIDOMALONIC ACID, DIETHYL ESTER
DIETHYL BENZAMIDOMALONATE
DIETHYL BENZOYLAMINOMALONATE
MALONIC ACID, BENZAMIDO-, DIETHYL ESTER (8CI)
PROPANEDIOIC ACID, (BENZOYLAMINO)-, DIETHYL ESTER (9CI) | C14H17NO5 | CCOC(=O)C(NC(=O)c1ccccc1)C(=O)OCC | 279 | -1 | 1 | true | false | 0 | 5.108478 | 2.5542 | 2.5542 | 0 | 2.5542 | 37.233366 | null | Consistent with Molecular Formula | null | null |
96 | 81 | 1 | 79,305 | 67,026 | 5350-93-6 | ligprep_2-out.96 | 5-AMINO-2-CHLOROPYRIDINE | C5H5ClN2 | Nc1ccc(Cl)nc1 | 129 | 0 | 0 | true | false | 0 | 0 | 0 | 0 | 0 | 0 | 10.190624 | 1 | Molecular Weight inconsistent. | null | null |
97 | 82 | 1 | 24,180,728 | 538,181 | 5411-90-5 | ligprep_2-out.97 | 1-(DIPHENYLMETHYL)PIPERIDINE HYDROCHLORIDE | C18H21N.ClH | C1CCN(CC1)C(c2ccccc2)c3ccccc3 | 288 | 1 | 1 | true | false | 0 | 0.026381 | 0.0132 | 0.0132 | 0 | 0.0132 | 37.905419 | null | Molecular Weight inconsistent. | null | null |
98 | 82 | 2 | 24,180,728 | 538,181 | 5411-90-5 | ligprep_2-out.98 | 1-(DIPHENYLMETHYL)PIPERIDINE HYDROCHLORIDE | C18H21N.ClH | C1CCN(CC1)C(c2ccccc2)c3ccccc3 | 288 | 0 | 0 | true | false | 0 | 2.260884 | 2.2609 | 0 | 2.2609 | 2.2609 | 30.937416 | null | Molecular Weight inconsistent. | null | null |
99 | 83 | 1 | 219,161 | 67,027 | 5350-94-7 | ligprep_2-out.99 | 7-CHLORO-4-HYDROXY-8-METHYL-3-QUINOLINECARBOXYLIC ACID, ETHYL ESTER | C13H12ClNO3 | CCOC(=O)c1cnc2c(C)c(Cl)ccc2c1O | null | 0 | 0 | true | false | 0 | 0.023544 | 0.0091 | 0.0091 | 0 | 0.0144 | 17.456414 | null | Consistent with Molecular Formula | null | null |
100 | 83 | 2 | 219,161 | 67,027 | 5350-94-7 | ligprep_2-out.100 | 7-CHLORO-4-HYDROXY-8-METHYL-3-QUINOLINECARBOXYLIC ACID, ETHYL ESTER | C13H12ClNO3 | CCOC(=O)c1cnc2c(C)c(Cl)ccc2c1O | null | -1 | 1 | true | false | 0 | 2.759272 | 2.7539 | 0.2755 | 2.4784 | 2.4838 | 28.224797 | null | Consistent with Molecular Formula | null | null |
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