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Datasets:
leebecca
/
NCI_Open_Compounds

Languages:
English
Size:
100K<n<1M
Tags:
chemistry
biology
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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 1887, in _prepare_split_single
                  writer.write_table(table)
                File "/usr/local/lib/python3.12/site-packages/datasets/arrow_writer.py", line 675, 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 1736, 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 1919, in _prepare_split_single
                  raise DatasetGenerationError("An error occurred while generating the dataset") from e
              datasets.exceptions.DatasetGenerationError: An error occurred while generating the dataset

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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
End of preview.

Curated NCI Open Compounds dataset

A curated set of the NCI Open Compounds with compatible mol2 and pdbqt files safe for cofolding and docking applications

Quickstart Usage

Install HuggingFace Datasets package

Each subset can be loaded into python using the Huggingface datasets library. First, from the command line install the datasets library

$ pip install datasets

Optionally set the cache directory, e.g.

$ HF_HOME=${HOME}/.cache/huggingface/
$ export HF_HOME

then, from within python load the datasets library

>>> import datasets

Load model datasets

To load one of the NCI_Open_Compounds model datasets, use datasets.load_dataset(...):

>>> dataset_tag = "train"
>>> dataset_models = datasets.load_dataset(
  path = "leebecca/NCI_Open_Compounds",
  name = f"{dataset_tag}_models",
  data_dir = f"{dataset_tag}")['train']

and the dataset is loaded as a datasets.arrow_dataset.Dataset

>>> dataset_models
Dataset({
    features: [    
      'NSC',
      'duplicate_idx',
      'CID',
      'SID',
      'CAS',
      'entry_id',
      'entry_name',
      'name',
      'formula',
      'smiles',
      'mw',
      'tot_q',
      'tot_abs_q',
      'chiralities_consistent',
      'chiral_flag',
      'flags',
      'charging_adjusted_penalty',
      'ionization_penalty',
      'ionization_penalty_charging',
      'ionization_penalty_neutral',
      'state_penalty',
      'energy',
      'tautomer_probability',
      'input_file',
      'structure_evaluation',
      'chemistry_notes',
      'pka_notes'
    ],
    num_rows: 445794
})

Dataset Details

Dataset Description

The set contains ligprep output of the minimized 3D structures, expanded to include possible protonation states and tautomers capped at 3 per ligand.

  • Acknowledgements: We kindly acknowledge RosettaCommons

Dataset Sources

https://wiki.nci.nih.gov/spaces/NCIDTPdata/pages/155844992/Chemical+Data

Uses

Out-of-Scope Use

Source Data

Citation

Dataset Card Authors

Becca Lee (beccalee5@g.ucla.edu)
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