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The dataset generation failed because of a cast error
Error code: DatasetGenerationCastError
Exception: DatasetGenerationCastError
Message: An error occurred while generating the dataset
All the data files must have the same columns, but at some point there are 594 new columns ({'Modified Randic connectivity (MRC)', 'AlogP', 'sssGeH_Key', 'aaN_Key', 'aaS_Avg', 'sssAs_Cnt', 'ssssC_Key', 'sssAs_Avg', 'ChiralCenterCountAllPossible', 'ALOGP6 (ALOGP6)', 'ssPbH2_Avg', 'Eccentric (DECC)', 'ALOGP3 (ALOGP3)', 'sSeH_Avg', 'sssCH_Avg', 'Centralization (CENT)', 'sNH2_Sum', 'Mean topological charge index of order 3 (MTCI3)', 'Ring Count 17 (RNGCNT17)', 'Topological charge index of order 4 (TCI4)', 'ddssS_Cnt', 'ssO_Sum', 'dsssP_Sum', 'ssssssSe_Avg', 'Valence connectivity index chi-4 (vX4)', 'Ring Count 7 (RNGCNT7)', 'ssS_Avg', 'Average valence connectivity index chi-3 (AvX3)', 'sBH2_Key', 'ssssPb_Sum', 'Second Zagreb index by valence vertex degrees (ZM2V)', 'Ring Count 15 (RNGCNT15)', 'HBD', 'aaCH_Key', 'ssSe_Sum', 'PEOE12 (PEOE12)', 'sssB_Avg', 'dS_Key', 'dssC_Cnt', 'sNH2_Cnt', 'Mean topological charge index of order 5 (MTCI5)', 'aaNH_Sum', 'dsssAs_Avg', 'ssssssS_Cnt', 'ssssssSe_Sum', 'Quasi Wiener (QW)', 'sPbH3_Avg', 'MR6 (MR6)', 'Topological charge index of order 2 (TCI2)', 'sssSiH_Key', 'PEOE10 (PEOE10)', 'ddC_Avg', 'dSe_Cnt', 'Sum of topological distances between F..Cl (STD(F Cl))', 'Sum of topological distances between I..I (STD(I I))', 'ssPH_Sum', 'Sum of topological distances between O..O (STD(O O))', 'dSe_Sum', 'Ring Count 3 (RNGCNT3)', 'aaS_Key', 'dsCH_Key', 'Ring Count 13 (RNGCNT13)', 'Connectivity index chi-2 (CIX2)', 'ssssBm_Cnt', 'Connectivity index chi-0 (CIX0)', 'sOH_Key', 'Narumi Simple Topological (NST)', 'sSH_Key', 'ssssSi_Cnt', 'Mean Wiener (
...
ey', 'Spanning tree number (STN)', 'ALOGP2 (ALOGP2)', 'RB', 'ssS_Cnt', 'Average eccentricity (AECC)', 'aaO_Avg', 'ssSnH2_Key', 'PSA', 'ddsAs_Avg', 'Sum of topological distances between P..Cl (STD(P Cl))', 'aaaC_Cnt', 'Unipolarity (UP)', 'sOm_Sum', 'ssssC_Cnt', 'aaCH_Cnt', 'Ring Count 19 (RNGCNT19)', 'Ramification (Ram)', 'Sum of topological distances between S..S (STD(S S))', 'tCH_Key', 'sOH_Sum', 'Connectivity index chi-3 (CIX3)', 'dO_Key', 'ssssC_Sum', 'Connectivity chi-1 [Randic connectivity] (CIX1)', 'MR7 (MR7)', 'ddsAs_Sum', 'Average connectivity index chi-1 (ACIX1)', 'dsCH_Sum', 'Ring Count 18 (RNGCNT18)', 'sPH2_Sum', 'Schultz Molecular Topological (SMT)', 'sOH_Avg', 'Sum of topological distances between S..I (STD(S I))', 'tsC_Sum', 'pIC50', 'ssNH2_Key', 'Wiener-type index from polarizability weighted distance matrix (Whetp)', 'sGeH3_Cnt', 'MR1 (MR1)', 'sssPbH_Sum', 'Harary (Har)', 'Molecular electrotopological variation (MEV)', 'Ring Count 16 (RNGCNT16)', 'RingCount', 'PEOE8 (PEOE8)', 'sssNH_Cnt', 'ssssPb_Avg', 'dNH_Key', 'Atom Count (ATMCNT)', 'ALOGP1 (ALOGP1)', 'aaS_Cnt', 'sSeH_Cnt', 'aaNH_Avg', 'Wiener (W)', 'Van der Waals surface area (VSA)', 'ssAsH_Key', 'aOm_Cnt', 'sCl_Key', 'sNH3_Cnt', 'Balaban distance connectivity index (J)', 'sBH2_Sum', 'canvasUID', 'ddC_Key', 'ssssBem_Cnt', 'dsssAs_Cnt', 'sGeH3_Sum', 'PEOE2 (PEOE2)', 'Sum of topological distances between O..F (STD(O F))', 'sAsH2_Avg', 'Reciprocal hyper-distance-path index (RHDPI)', 'aaN_Avg', 'ssssssSe_Key'})
This happened while the csv dataset builder was generating data using
hf://datasets/introvoyz041/selfies/data/tests/test_sets/molnet/bace.csv (at revision 2e97356fa52d7a2a066d1bd0d7ee7f3c043e8d58)
Please either edit the data files to have matching columns, or separate them into different configurations (see docs at https://hf.co/docs/hub/datasets-manual-configuration#multiple-configurations)
Traceback: Traceback (most recent call last):
File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/builder.py", line 1831, in _prepare_split_single
writer.write_table(table)
File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/arrow_writer.py", line 644, in write_table
pa_table = table_cast(pa_table, self._schema)
File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/table.py", line 2272, in table_cast
return cast_table_to_schema(table, schema)
File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/table.py", line 2218, in cast_table_to_schema
raise CastError(
datasets.table.CastError: Couldn't cast
smiles: string
CID: string
Class: int64
Model: string
pIC50: double
MW: double
AlogP: double
HBA: int64
HBD: int64
RB: int64
HeavyAtomCount: int64
ChiralCenterCount: int64
ChiralCenterCountAllPossible: int64
RingCount: int64
PSA: double
Estate: double
MR: double
Polar: double
sLi_Key: int64
ssBe_Key: int64
ssssBem_Key: int64
sBH2_Key: int64
ssBH_Key: int64
sssB_Key: int64
ssssBm_Key: int64
sCH3_Key: int64
dCH2_Key: int64
ssCH2_Key: int64
tCH_Key: int64
dsCH_Key: int64
aaCH_Key: int64
sssCH_Key: int64
ddC_Key: int64
tsC_Key: int64
dssC_Key: int64
aasC_Key: int64
aaaC_Key: int64
ssssC_Key: int64
sNH3_Key: int64
sNH2_Key: int64
ssNH2_Key: int64
dNH_Key: int64
ssNH_Key: int64
aaNH_Key: int64
tN_Key: int64
sssNH_Key: int64
dsN_Key: int64
aaN_Key: int64
sssN_Key: int64
ddsN_Key: int64
aasN_Key: int64
ssssN_Key: int64
daaN_Key: int64
sOH_Key: int64
dO_Key: int64
ssO_Key: int64
aaO_Key: int64
aOm_Key: int64
sOm_Key: int64
sF_Key: int64
sSiH3_Key: int64
ssSiH2_Key: int64
sssSiH_Key: int64
ssssSi_Key: int64
sPH2_Key: int64
ssPH_Key: int64
sssP_Key: int64
dsssP_Key: int64
ddsP_Key: int64
sssssP_Key: int64
sSH_Key: int64
dS_Key: int64
ssS_Key: int64
aaS_Key: int64
dssS_Key: int64
ddssS_Key: int64
ssssssS_Key: int64
Sm_Key: int64
sCl_Key: int64
sGeH3_Key: int64
ssGeH2_Key: int64
sssGeH_Key: int64
ssssGe_Key: int64
sAsH2_Key: int64
ssAsH_Key: int64
sssAs_Key: int64
dsssAs_Key: int64
ddsAs_Key: int64
sssssAs_Key: int64
sSeH_Key: int64
dSe_Key: int64
ssSe_Key: int64
aaSe_Key: int64
dssSe_Key
...
T15): int64
Ring Count 16 (RNGCNT16): int64
Ring Count 17 (RNGCNT17): int64
Ring Count 18 (RNGCNT18): int64
Ring Count 19 (RNGCNT19): int64
Ring Count 20 (RNGCNT20): int64
Atom Count (ATMCNT): int64
Bond Count (BNDCNT): int64
Atoms in Ring System (ATMRNGCNT): int64
Bonds in Ring System (BNDRNGCNT): int64
Cyclomatic number (CYCLONUM): int64
Number of ring systems (NRS): int64
Normalized number of ring systems (NNRS): double
Ring Fusion degree (RFD): double
Ring perimeter (RNGPERM): int64
Ring bridge count (RNGBDGE): int64
Molecule cyclized degree (MCD): double
Ring Fusion density (RFDELTA): double
Ring complexity index (RCI): double
Van der Waals surface area (VSA): double
MR1 (MR1): double
MR2 (MR2): int64
MR3 (MR3): int64
MR4 (MR4): int64
MR5 (MR5): int64
MR6 (MR6): int64
MR7 (MR7): int64
MR8 (MR8): double
ALOGP1 (ALOGP1): double
ALOGP2 (ALOGP2): double
ALOGP3 (ALOGP3): double
ALOGP4 (ALOGP4): double
ALOGP5 (ALOGP5): double
ALOGP6 (ALOGP6): double
ALOGP7 (ALOGP7): double
ALOGP8 (ALOGP8): double
ALOGP9 (ALOGP9): double
ALOGP10 (ALOGP10): double
PEOE1 (PEOE1): double
PEOE2 (PEOE2): double
PEOE3 (PEOE3): double
PEOE4 (PEOE4): double
PEOE5 (PEOE5): double
PEOE6 (PEOE6): double
PEOE7 (PEOE7): double
PEOE8 (PEOE8): double
PEOE9 (PEOE9): double
PEOE10 (PEOE10): double
PEOE11 (PEOE11): double
PEOE12 (PEOE12): double
PEOE13 (PEOE13): double
PEOE14 (PEOE14): double
canvasUID: int64
-- schema metadata --
pandas: '{"index_columns": [{"kind": "range", "name": null, "start": 0, "' + 80756
to
{'smiles': Value('string')}
because column names don't match
During handling of the above exception, another exception occurred:
Traceback (most recent call last):
File "/src/services/worker/src/worker/job_runners/config/parquet_and_info.py", line 1456, 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 1055, in convert_to_parquet
builder.download_and_prepare(
File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/builder.py", line 894, in download_and_prepare
self._download_and_prepare(
File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/builder.py", line 970, in _download_and_prepare
self._prepare_split(split_generator, **prepare_split_kwargs)
File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/builder.py", line 1702, in _prepare_split
for job_id, done, content in self._prepare_split_single(
File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/builder.py", line 1833, in _prepare_split_single
raise DatasetGenerationCastError.from_cast_error(
datasets.exceptions.DatasetGenerationCastError: An error occurred while generating the dataset
All the data files must have the same columns, but at some point there are 594 new columns ({'Modified Randic connectivity (MRC)', 'AlogP', 'sssGeH_Key', 'aaN_Key', 'aaS_Avg', 'sssAs_Cnt', 'ssssC_Key', 'sssAs_Avg', 'ChiralCenterCountAllPossible', 'ALOGP6 (ALOGP6)', 'ssPbH2_Avg', 'Eccentric (DECC)', 'ALOGP3 (ALOGP3)', 'sSeH_Avg', 'sssCH_Avg', 'Centralization (CENT)', 'sNH2_Sum', 'Mean topological charge index of order 3 (MTCI3)', 'Ring Count 17 (RNGCNT17)', 'Topological charge index of order 4 (TCI4)', 'ddssS_Cnt', 'ssO_Sum', 'dsssP_Sum', 'ssssssSe_Avg', 'Valence connectivity index chi-4 (vX4)', 'Ring Count 7 (RNGCNT7)', 'ssS_Avg', 'Average valence connectivity index chi-3 (AvX3)', 'sBH2_Key', 'ssssPb_Sum', 'Second Zagreb index by valence vertex degrees (ZM2V)', 'Ring Count 15 (RNGCNT15)', 'HBD', 'aaCH_Key', 'ssSe_Sum', 'PEOE12 (PEOE12)', 'sssB_Avg', 'dS_Key', 'dssC_Cnt', 'sNH2_Cnt', 'Mean topological charge index of order 5 (MTCI5)', 'aaNH_Sum', 'dsssAs_Avg', 'ssssssS_Cnt', 'ssssssSe_Sum', 'Quasi Wiener (QW)', 'sPbH3_Avg', 'MR6 (MR6)', 'Topological charge index of order 2 (TCI2)', 'sssSiH_Key', 'PEOE10 (PEOE10)', 'ddC_Avg', 'dSe_Cnt', 'Sum of topological distances between F..Cl (STD(F Cl))', 'Sum of topological distances between I..I (STD(I I))', 'ssPH_Sum', 'Sum of topological distances between O..O (STD(O O))', 'dSe_Sum', 'Ring Count 3 (RNGCNT3)', 'aaS_Key', 'dsCH_Key', 'Ring Count 13 (RNGCNT13)', 'Connectivity index chi-2 (CIX2)', 'ssssBm_Cnt', 'Connectivity index chi-0 (CIX0)', 'sOH_Key', 'Narumi Simple Topological (NST)', 'sSH_Key', 'ssssSi_Cnt', 'Mean Wiener (
...
ey', 'Spanning tree number (STN)', 'ALOGP2 (ALOGP2)', 'RB', 'ssS_Cnt', 'Average eccentricity (AECC)', 'aaO_Avg', 'ssSnH2_Key', 'PSA', 'ddsAs_Avg', 'Sum of topological distances between P..Cl (STD(P Cl))', 'aaaC_Cnt', 'Unipolarity (UP)', 'sOm_Sum', 'ssssC_Cnt', 'aaCH_Cnt', 'Ring Count 19 (RNGCNT19)', 'Ramification (Ram)', 'Sum of topological distances between S..S (STD(S S))', 'tCH_Key', 'sOH_Sum', 'Connectivity index chi-3 (CIX3)', 'dO_Key', 'ssssC_Sum', 'Connectivity chi-1 [Randic connectivity] (CIX1)', 'MR7 (MR7)', 'ddsAs_Sum', 'Average connectivity index chi-1 (ACIX1)', 'dsCH_Sum', 'Ring Count 18 (RNGCNT18)', 'sPH2_Sum', 'Schultz Molecular Topological (SMT)', 'sOH_Avg', 'Sum of topological distances between S..I (STD(S I))', 'tsC_Sum', 'pIC50', 'ssNH2_Key', 'Wiener-type index from polarizability weighted distance matrix (Whetp)', 'sGeH3_Cnt', 'MR1 (MR1)', 'sssPbH_Sum', 'Harary (Har)', 'Molecular electrotopological variation (MEV)', 'Ring Count 16 (RNGCNT16)', 'RingCount', 'PEOE8 (PEOE8)', 'sssNH_Cnt', 'ssssPb_Avg', 'dNH_Key', 'Atom Count (ATMCNT)', 'ALOGP1 (ALOGP1)', 'aaS_Cnt', 'sSeH_Cnt', 'aaNH_Avg', 'Wiener (W)', 'Van der Waals surface area (VSA)', 'ssAsH_Key', 'aOm_Cnt', 'sCl_Key', 'sNH3_Cnt', 'Balaban distance connectivity index (J)', 'sBH2_Sum', 'canvasUID', 'ddC_Key', 'ssssBem_Cnt', 'dsssAs_Cnt', 'sGeH3_Sum', 'PEOE2 (PEOE2)', 'Sum of topological distances between O..F (STD(O F))', 'sAsH2_Avg', 'Reciprocal hyper-distance-path index (RHDPI)', 'aaN_Avg', 'ssssssSe_Key'})
This happened while the csv dataset builder was generating data using
hf://datasets/introvoyz041/selfies/data/tests/test_sets/molnet/bace.csv (at revision 2e97356fa52d7a2a066d1bd0d7ee7f3c043e8d58)
Please either edit the data files to have matching columns, or separate them into different configurations (see docs at https://hf.co/docs/hub/datasets-manual-configuration#multiple-configurations)Need help to make the dataset viewer work? Make sure to review how to configure the dataset viewer, and open a discussion for direct support.
smiles
string |
|---|
CCCCC1CCCC(Cl)1CCCCCC
|
CCCCC1CCCC(CCCCCCCl)1CCCCCC
|
[Xe](F)(F)(F)(F)(F)F
|
CCC(Cl)(F)
|
CCC(Cl)1(Br)CCCC(Cl)(Br)1
|
S(Cl)12(F)3CCC1CCCC2CCCC(Cl)3(Br)
|
CC(C)(C)C1=CC(=C/C=C/c2cc(C(C)(C)C)[te+]c(C(C)(C)C)c2)C=C(C(C)(C)C)[Se]1
|
CC(C)(C)C1=CC(=C/C=C/c2cc(C(C)(C)C)[te+]c(C(C)(C)C)c2)C=C(C(C)(C)C)O1
|
CC(C)(C)C1=CC(=C/C=C/c2cc(C(C)(C)C)[te+]c(C(C)(C)C)c2)C=C(C(C)(C)C)[Te]1
|
CN(C)c1ccc(-c2cc(-c3ccc(N(C)C)cc3)[te+]c(-c3ccc(N(C)C)cc3)c2)cc1
|
CN(C)c1ccc(-c2cc(-c3ccccc3)[te+]c(-c3ccc(N(C)C)cc3)c2)cc1
|
CN(C)c1ccc(-c2cc(-c3ccccc3)[te+]c(-c3ccc(N)cc3)c2)cc1
|
O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2[te]1
|
COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3[te]2)CC1
|
CN(C)c1ccc(-c2cc(-c3ccc(N)cc3)[te+]c(-c3ccc(N4CCOCC4)cc3)c2)cc1
|
CN(C)c1ccc(-c2cc(-c3ccc(N)cc3)[te+]c(-c3ccc(N)cc3)c2)cc1
|
Nc1ccc(-c2cc(-c3ccccc3)cc(-c3ccc(N4CCOCC4)cc3)[te+]2)cc1
|
Nc1ccc(-c2cc(-c3ccc(N4CCOCC4)cc3)cc(-c3ccc(N4CCOCC4)cc3)[te+]2)cc1
|
Nc1ccc(-c2cc(-c3ccc(N4CCOCC4)cc3)cc(-c3ccc(N)cc3)[te+]2)cc1
|
OC(=O)c1[te]ccc1
|
CCc1nc#cn1CC1CC(c2ccccc2)(c2ccccc2)C(=O)O1
|
c1cc2cccc3c4cccc5cccc(c(c1)c23)c45
|
c1cc2c3c(c4cccc(c1)c24)c1c2cccc4cccc(c1c1c5cccc6cccc(c31)c56)c24
|
c1ccc(Sc2cccc3c2-c2nc-3nc3c4c(Sc5ccccc5)cccc4c4nc5nc(nc6c7c(Sc8ccccc8)cccc7c(n2)n6[al+]n43)-c2cccc(Sc3ccccc3)c2-5)cc1
|
C/1=C/C=C\C=C/C=C\1
|
F/C=C/1CNCCC\1=C\F
|
FC=C1CNCCC\1=C\F
|
C1CCCCCCC/C=C/1\F
|
C/1\2=C(\OCCC2)/CCCN1
|
NC(=O)c1cccc2c1-c1ccc(cc1)-n-c-2=O
|
F[C@@]12NCCCC1CCCO2
|
F[C@@]21NCCCC1CCCO2
|
C(CCC1CC)1
|
CCN(CC)C1=CC=C(B(=O)O)C=C1
|
CC(C)OB8(C1=CC=C3C(=C1)C2=CC=CC=C2N3C7=CC=C6C4=CC=CC=C4C5=CC=CC=C5C6=C7OC8)(CCC)
|
C1C(C)OB1(C=CC(F)=C(NC(=O)NC2=CC(C(F)(F)F)=CC=C2F)CF)(C)C
|
O1CC[C@@H](NC(=O)[C@@H](Cc2cc3cc(ccc3nc2N)-c2ccccc2C)C)CC1(C)C
|
Fc1cc(cc(F)c1)C[C@H](NC(=O)[C@@H](N1CC[C@](NC(=O)C)(CC(C)C)C1=O)CCc1ccccc1)[C@H](O)[C@@H]1[NH2+]C[C@H](OCCC)C1
|
S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1ccccc1)C
|
S1(=O)(=O)C[C@@H](Cc2cc(O[C@H](COCC)C(F)(F)F)c(N)c(F)c2)[C@H](O)[C@@H]([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
|
S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)Cc1ccccc1)C
|
S1(=O)C[C@@H](Cc2cc(OC(C(F)(F)F)C(F)(F)F)c(N)c(F)c2)[C@H](O)[C@@H]([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
|
S(=O)(=O)(CCCCC)C[C@@H](NC(=O)c1cccnc1)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(ccc1)CC)Cc1cc(F)cc(F)c1
|
Fc1c2c(ccc1)[C@@]([NH+]=C2N)(C=1C=C(C)C(=O)N(C=1)CC)c1cc(ccc1)-c1cc(cnc1)C#CC
|
O1c2c(cc(cc2)CC)[C@@H]([NH2+]C[C@@H](O)[C@H]2NC(=O)C=3C=CC(=O)N(CCCCc4cc(C2)ccc4)C=3)CC12CCC2
|
O=C1N(CCCC1)C(C)(C)[C@@H]1C[C@@H](CCC1)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(ccc1)C(C)C)Cc1ccccc1
|
Fc1cc(cc(F)c1)C[C@H](NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)[C@H](O)[C@@H]1[NH2+]C[C@H](Oc2ccccc2)C1
|
Fc1cc(cc(F)c1)C[C@H](NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)[C@H](O)[C@@H]1[NH2+]CCN(Cc2ccccc2)C1=O
|
S1(=O)(=O)N(CCCC1)c1cc(cc(NCC)c1)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)Cc1ccccc1
|
S(=O)(=O)(N(c1cc(cc(NCC)c1)C(=O)N[C@H]([C@H](O)C[NH2+][C@H](C(=O)NC1CCCCC1)C)Cc1ccccc1)c1ccccc1)C
|
S1(=O)C[C@@H](Cc2cc(O[C@H](COC)C(F)(F)F)c(N)c(F)c2)[C@H](O)[C@@H]([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
|
Fc1cc(cc(F)c1)C[C@H](NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)[C@H](O)C[NH2+]Cc1cc(OC)ccc1
|
Fc1cc(cc(F)c1)C[C@H](NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)[C@H](O)[C@@H]1[NH2+]C[C@H](OCc2ccccc2)C1
|
Ic1cc(ccc1)C[NH2+]C[C@@H](O)[C@@H](NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)Cc1cc(F)cc(F)c1
|
Fc1cc(cc(F)c1)C[C@H](NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)[C@H](O)[C@@H]1[NH2+]CN(Cc2ccccc2)C1=O
|
S(=O)(=O)(N1C[C@@H]([NH2+]CC1)[C@@H](O)[C@@H](NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)Cc1cc(F)cc(F)c1)c1ccccc1
|
Fc1ccc(cc1)C[C@H](NC(=O)C)[C@H](O)C[NH2+][C@H]1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
|
O(C)c1cc(ccc1)C[NH2+]C[C@@H](O)[C@@H](NC(=O)[C@@H](N1CC[C@](NC(=O)C)([C@H](CC)C)C1=O)CCc1ccccc1)Cc1ccccc1
|
s1ccnc1-c1cc(ccc1)C[C@H](NC(=O)[C@H](OC)C)[C@H](O)C[NH2+][C@H]1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
|
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)N[C@H]([C@@H](O)C[C@H](C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1)C)COCc1cc(F)cc(F)c1)C(=O)N[C@H](C)c1ccccc1)C
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Fc1cc(cc(F)c1)C[C@H](NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)[C@H](O)[C@@H]1[NH2+]CC[C@H](OCC)C1
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S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)C[NH2+][C@H](C(=O)NCC(C)C)C)C(=O)N[C@H](C)c1ccc(F)cc1)C
|
Clc1cc2CC([NH+]=C(N[C@@H](C[C@H]3[C@H](SC=C3c3cn[nH]c3)CCC)C(=O)[O-])c2cc1)(C)C
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O1C[C@]2(N=C1N)c1cc(ccc1Oc1c2cc(OCC(C)C)cc1)-c1cncnc1
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Fc1cc(cc(F)c1)C[C@H](NC(=O)[C@@H](N1CC[C@](NC(=O)C)(CC(C)C)C1=O)CCc1ccccc1)[C@H](O)[C@@H]1[NH2+]Cc2c(C1)cccc2
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s1c2OC(C[C@H]([NH2+]C[C@@H](O)[C@@H](NC(=O)C)Cc3ccccc3)c2cc1CC(C)(C)C)(C)C
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S(CC[C@H](NC(=O)[C@@H](NC(=O)C)CC(C)C)C(=O)N[C@H]([C@@H](O)[C@@H]1CC(=O)C[C@H]1C(=O)N[C@@H](C(C)C)C(=O)[NH2+]CCCC)CC(C)C)C
|
s1cc(cc1)C[C@H](NC(=O)c1cc(nc(NC[C@H]2C[C@@H]2C)c1)N(S(=O)(=O)C)C)[C@@H]([NH3+])CCCC
|
Fc1cc(cc(F)c1)C[C@H](NC(=O)c1cc(cc(c1)C(=O)N)C(=O)N(CCC)CCC)[C@H](O)C[NH2+]Cc1cc(OC)ccc1
|
O=C(NCC1CCCCC1)[C@@H](Cc1cc2cc(ccc2nc1N)-c1ccccc1C)CCC
|
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)N[C@H](C)c1ccc(F)cc1)-c1oc(nn1)[C@]([NH3+])(Cc1ccccc1)C)C
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O(C)c1c(cc(cc1C)[C@@]1([NH+]=C(N)C(=N1)C)c1cc(ccc1)-c1cncnc1)C
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Fc1cc(cc(F)c1)C[C@H](NC(=O)C)[C@H](O)C[NH2+][C@]1(CCc2n[nH]cc2C1)c1cc(ccc1)C(C)(C)C
|
Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(O[C@@H](C1)C(F)(F)F)N)C
|
O=C1N(CCC1)c1cc(cc(NCC)c1)C(=O)N[C@H]([C@H](O)C[NH2+][C@H](C(=O)NC1CCCCC1)C)Cc1ccccc1
|
Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(O[C@H](C(F)(F)F)[C@@H]1F)N)C
|
Fc1cc(cc(F)c1)C[C@H](NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)[C@H](O)[C@@H]1[NH2+]CC[C@@H](C1)C\C=C\C=C/C
|
Fc1ccc(cc1C#CCCCF)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
|
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)N[C@H]([C@H](O)C[NH2+]C1CC1)Cc1ccccc1)C(=O)N[C@H](C)c1ccccc1)C
|
S(=O)(=O)(N(c1cc(ccc1)C(=O)N[C@H]([C@H](O)C[NH2+][C@H](C(=O)NC1CCCCC1)C)Cc1ccccc1)c1ccccc1)C
|
O1c2ncc(cc2[C@@H]([NH2+]C[C@@H](O)[C@@H](NC(=O)[C@H](OC)C)Cc2cc3OCOc3cc2)CC12CCC2)CC(C)(C)C
|
O1CCCCNc2cc(cc(c2)C(=O)N[C@@H](Cc2cc1ccc2)[C@H](O)C[NH2+]C1(CC1)c1cc(ccc1)C(C)C)COC
|
O1c2c(cc(cc2)CC)[C@@H]([NH2+]C[C@@H](O)[C@H]2NC(=O)CCCCCCc3cc(C2)ccc3)CC12CCC2
|
Fc1cc(cc(F)c1)C[C@H](NC(=O)c1c2cc(ccc2n(c1)C(=O)N(CCCC)C)C#N)[C@H](O)C[NH2+]Cc1cc(OC)ccc1
|
Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(O[C@@H](C1)C(F)(F)F)N)CF
|
S1(=O)(=O)N(c2c(CCC1)c(NCC)cc(c2)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1ccccc1)C
|
Fc1ccc(cc1-c1cncnc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)(F)F)cc1
|
Fc1ccc(F)cc1-c1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccncc1
|
O(C)c1cc(ccc1)C[NH2+]C[C@@H](O)[C@@H](NC(=O)c1cc(N2CCCC2=O)c2c(n(cc2)CC)c1)CC=1CCC=CC=1
|
Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(OCC1(F)F)N)C
|
Clc1cc(ccc1)-c1cc2c(OC(C[C@@]23N=C(N)N(C)C3=O)(C)C)cc1
|
S1(=O)(=O)N(c2cc(cc3N(CCN(CC1)c23)CC)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1ccccc1)C
|
O=C1N(Cc2ccc(cc2)CN2C[C@@H](NC2=O)CCC)C(N[C@@]1(CC1CCCCC1)CCC1CCCCC1)=N
|
O1Cc2cc(cc(c2)C(=O)N[C@H](CCc2cc(C[C@]([NH3+])(C)C1=O)ccc2)c1ccccc1)-c1ccccc1C#N
|
S(=O)(=O)(N(C)c1cc(cc(c1)COC(=O)[C@]([NH3+])(Cc1ccccc1)C)C(=O)N[C@H](C)c1ccc(F)cc1)C
|
O=C1N[C@@H](C[C@@H](CCCCCCCCC(=O)N(C)[C@H]1C)C)[C@H](O)C[NH2+]Cc1cc(ccc1)C(C)C
|
Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(OC[C@@H]1F)N)C
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O=C1N(C)C(=N[C@]1(c1cc(nc(c1)CC)CC)c1cc(ccc1)-c1cncnc1)N
|
O=C1N(CCC1)c1cc(cc(NCC)c1)C(=O)N[C@H]([C@H](O)C[NH2+]C(CCCC(C)C)(C)C)Cc1ccccc1
|
O1c2c(cc(cc2)CC)[C@@H]([NH2+]C[C@@H](O)[C@H]2NC(=O)CCCCCCCc3cc(C2)ccc3)CC12CCC2
|
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