From 32fdb9d37d2b2476f58854bffa62064f706d80cd Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Tobias=20Plo=CC=88tz?= Date: Mon, 19 May 2025 15:08:54 +0200 Subject: [PATCH 01/12] build: add litellm dependency for LLM support --- pyproject.toml | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/pyproject.toml b/pyproject.toml index 1732f699d7..19f53f307a 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -77,6 +77,10 @@ chem = [ "scikit-fingerprints>=1.13.1", ] +llm = [ + "litellm>=1.70.0", +] + onnx = [ "onnx>=1.16.0", # see AUDIT NOTE, required by skl2onnx "onnxruntime>=1.15.1", From d1472c1210f2865319dfa6472ef789f8efaa9e6c Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Tobias=20Plo=CC=88tz?= Date: Tue, 20 May 2025 16:14:43 +0200 Subject: [PATCH 02/12] feat: add first version of LLMRecommender --- baybe/exceptions.py | 4 + baybe/recommenders/__init__.py | 3 + baybe/recommenders/pure/llm/__init__.py | 3 + baybe/recommenders/pure/llm/llm.py | 453 ++++++++++++++++++++++++ 4 files changed, 463 insertions(+) create mode 100644 baybe/recommenders/pure/llm/__init__.py create mode 100644 baybe/recommenders/pure/llm/llm.py diff --git a/baybe/exceptions.py b/baybe/exceptions.py index 2d7aa9a61e..80399d5241 100644 --- a/baybe/exceptions.py +++ b/baybe/exceptions.py @@ -160,3 +160,7 @@ class InvalidSurrogateModelError(Exception): class InvalidTargetValueError(Exception): """A target value was entered that is not in the target space.""" + + +class LLMResponseError(Exception): + """Raised when there is an error processing the LLM response.""" diff --git a/baybe/recommenders/__init__.py b/baybe/recommenders/__init__.py index 37d23dd8d9..dae9000d20 100644 --- a/baybe/recommenders/__init__.py +++ b/baybe/recommenders/__init__.py @@ -20,6 +20,8 @@ RandomRecommender, ) +from baybe.recommenders.pure.llm import LLMRecommender + __all__ = [ "BotorchRecommender", "FPSRecommender", @@ -32,4 +34,5 @@ "SequentialGreedyRecommender", "SequentialMetaRecommender", "StreamingSequentialMetaRecommender", + "LLMRecommender", ] diff --git a/baybe/recommenders/pure/llm/__init__.py b/baybe/recommenders/pure/llm/__init__.py new file mode 100644 index 0000000000..065bb288df --- /dev/null +++ b/baybe/recommenders/pure/llm/__init__.py @@ -0,0 +1,3 @@ +from baybe.recommenders.pure.llm.llm import LLMRecommender + +__all__ = ["LLMRecommender"] diff --git a/baybe/recommenders/pure/llm/llm.py b/baybe/recommenders/pure/llm/llm.py new file mode 100644 index 0000000000..ad47df8886 --- /dev/null +++ b/baybe/recommenders/pure/llm/llm.py @@ -0,0 +1,453 @@ +"""LLM-based recommender for experimental design.""" + +from enum import Enum +import json +from typing import ClassVar, List, Optional, Union + +import pandas as pd +from attrs import define, field +from jinja2 import Template +from litellm import completion +from typing_extensions import override + +from baybe.exceptions import LLMResponseError +from baybe.objectives.base import Objective +from baybe.recommenders.base import RecommenderProtocol +from baybe.searchspace import SearchSpace, SearchSpaceType +from baybe.utils.conversion import to_string + + +PROMPT = Template( + """You are an expert experimental design assistant. Your task is to suggest new experimental conditions based on the following information: + +EXPERIMENT DESCRIPTION: +{{ experiment_description }} + +OPTIMIZATION OBJECTIVE: +{{ objective_description }} + +PARAMETERS: +{% for param in parameter_descriptions %} +Parameter: {{ param.name }} +Description: {{ param.description }} +Type: {{ param.type.value }} +{% if param.bounds is not none %} +{% if param.type.value == 'continuous' %} +Bounds: [{{ param.bounds[0] }}, {{ param.bounds[1] }}] +{% else %} +Allowed values: {{ param.bounds }} +{% endif %} +{% endif %} +{% if param.unit is not none %} +Unit: {{ param.unit }} +{% endif %} +{% if param.default_value is not none %} +Default value: {{ param.default_value }} +{% endif %} +{% if param.constraints is not none %} +Constraints: {{ param.constraints }} +{% endif %} + +{% endfor %} + +{% if measurements is not none and not measurements.empty %} +PREVIOUS MEASUREMENTS: +{{ measurements.to_string() }} +{% endif %} + +Please suggest {{ batch_size }} new experimental conditions that are likely to improve the optimization objective. +For each suggestion, provide: +1. A brief explanation of why you chose these values +2. The values for each parameter + +{% if format_instructions is not none %} +{{ format_instructions }} +{% else %} +Format your response as a JSON array of objects with the following structure (no backticks): +[ + { + "explanation": "Brief explanation of the suggestion", + "parameters": { + "param1": value1, + "param2": value2, + ... + } + }, + ... +] +{% endif %} +""", + trim_blocks=True, + lstrip_blocks=True, +) + +RECOVERY_PROMPT = Template( + """The previous response was malformed and could not be parsed as JSON. Please correct the response to match the required format. + +ERROR: {{ error }} + +ORIGINAL RESPONSE: +{{ original_response }} + +PARAMETERS: +{% for param in parameter_descriptions %} +Parameter: {{ param.name }} +Type: {{ param.type.value }} +{% if param.bounds is not none %} +{% if param.type.value == 'continuous' %} +Bounds: [{{ param.bounds[0] }}, {{ param.bounds[1] }}] +{% else %} +Allowed values: {{ param.bounds }} +{% endif %} +{% endif %} +{% endfor %} + +Please provide a corrected JSON response that follows the required format: +{% if format_instructions is not none %} +{{ format_instructions }} +{% else %} +[ + { + "explanation": "Brief explanation of the suggestion", + "parameters": { + "param1": value1, + "param2": value2, + ... + } + }, + ... +] +{% endif %}""", + trim_blocks=True, + lstrip_blocks=True, +) + + +class ParameterType(Enum): + """Types of parameters that can be optimized.""" + + CONTINUOUS = "continuous" + """Continuous parameter with numeric bounds.""" + + DISCRETE_NUMERIC = "discrete_numeric" + """Discrete parameter with numeric values.""" + + DISCRETE_CATEGORICAL = "discrete_categorical" + """Discrete parameter with categorical values.""" + + BINARY = "binary" + """Binary parameter (True/False).""" + + +@define +class ParameterDescription: + """Description of a parameter for LLM-based optimization.""" + + name: str = field() + """Name of the parameter.""" + + description: str = field() + """Human-readable description of what the parameter represents.""" + + type: ParameterType = field() + """Type of the parameter.""" + + bounds: Optional[Union[tuple[float, float], List[Union[float, str]]]] = field( + default=None + ) + """Bounds or allowed values for the parameter. + + For continuous parameters: tuple of (min, max) + For discrete parameters: list of allowed values + For binary parameters: None + """ + + unit: Optional[str] = field(default=None) + """Unit of measurement for the parameter (e.g., '°C', 'bar', 'mol/L').""" + + default_value: Optional[Union[float, str, bool]] = field(default=None) + """Default value for the parameter if known.""" + + constraints: Optional[str] = field(default=None) + """Additional constraints or considerations for this parameter.""" + + def __str__(self) -> str: + """Return a string representation of the parameter description.""" + parts = [ + f"Name: {self.name}", + f"Description: {self.description}", + f"Type: {self.type.value}", + ] + + if self.bounds is not None: + if isinstance(self.bounds, tuple): + parts.append(f"Bounds: [{self.bounds[0]}, {self.bounds[1]}]") + else: + parts.append(f"Allowed values: {self.bounds}") + + if self.unit is not None: + parts.append(f"Unit: {self.unit}") + + if self.default_value is not None: + parts.append(f"Default: {self.default_value}") + + if self.constraints is not None: + parts.append(f"Constraints: {self.constraints}") + + return "\n".join(parts) + + +@define +class LLMRecommender(RecommenderProtocol): + """Recommender that uses a language model to suggest new experimental points.""" + + # Object variables + model: str = field() + """The LiteLLM model to use for recommendations.""" + + experiment_description: str = field() + """Textual description of the experiment.""" + + objective_description: str = field() + """Textual description of the optimization objective.""" + + parameter_descriptions: List[ParameterDescription] = field(factory=list) + """List of parameter descriptions.""" + + format_instructions: Optional[str] = field(default=None) + """Optional custom instructions for formatting the LLM's response.""" + + recovery_model: Optional[str] = field(default=None) + """Optional model to use for recovery attempts. + + If None, uses the same model as the main recommendations. + """ + + litellm_args: dict = field(factory=dict) + """Additional arguments to pass to LiteLLM.""" + + recovery_litellm_args: Optional[dict] = field(default=None) + """Optional arguments to pass to LiteLLM during recovery attempts. + + If None, uses the same arguments as the main recommendations. + If provided, these arguments will override the main litellm_args for recovery attempts. + """ + + def _construct_prompt( + self, + searchspace: SearchSpace, + batch_size: int, + measurements: pd.DataFrame | None = None, + ) -> str: + """Construct the prompt for the language model. + + Args: + searchspace: The search space to generate recommendations for. + batch_size: The number of recommendations to generate. + measurements: Optional measurements to include in the prompt. + + Returns: + The constructed prompt. + """ + return PROMPT.render( + experiment_description=self.experiment_description, + objective_description=self.objective_description, + parameter_descriptions=self.parameter_descriptions, + measurements=measurements, + batch_size=batch_size, + format_instructions=self.format_instructions, + ) + + def _attempt_recovery( + self, + error: Exception, + original_response: str, + searchspace: SearchSpace, + ) -> pd.DataFrame: + """Attempt to recover from a malformed LLM response by asking for correction. + + Args: + error: The error that occurred during parsing. + original_response: The original malformed response. + searchspace: The search space to validate recommendations against. + + Returns: + A DataFrame containing the corrected recommendations. + + Raises: + LLMResponseError: If recovery fails. + """ + recovery_prompt = RECOVERY_PROMPT.render( + error=str(error), + original_response=original_response, + parameter_descriptions=self.parameter_descriptions, + format_instructions=self.format_instructions, + ) + + try: + # Use recovery-specific args if provided, otherwise fall back to main args + litellm_args = self.recovery_litellm_args or self.litellm_args + response = completion( + model=self.recovery_model or self.model, + messages=[{"role": "user", "content": recovery_prompt}], + **litellm_args, + ) + return self._parse_llm_response( + response.choices[0].message.content, searchspace + ) + except Exception as e: + raise LLMResponseError( + f"Failed to recover from malformed response: {str(e)}" + ) from e + + def _parse_llm_response( + self, response: str, searchspace: SearchSpace + ) -> pd.DataFrame: + """Parse the LLM response into a DataFrame of recommendations. + + Args: + response: The response from the language model. + searchspace: The search space to validate recommendations against. + + Returns: + A DataFrame containing the parsed recommendations. + + Raises: + LLMResponseError: If the response cannot be parsed or contains invalid values. + """ + # Parse the JSON response + suggestions = json.loads(response) + if not isinstance(suggestions, list): + raise LLMResponseError("Response must be a JSON array") + + # Extract parameter values from each suggestion + recommendations = [] + for suggestion in suggestions: + if not isinstance(suggestion, dict): + raise LLMResponseError("Each suggestion must be a JSON object") + + if "parameters" not in suggestion: + raise LLMResponseError( + "Each suggestion must contain a 'parameters' field" + ) + + if "explanation" not in suggestion: + raise LLMResponseError( + "Each suggestion must contain an 'explanation' field" + ) + + # Extract parameter values + params = suggestion["parameters"] + if not isinstance(params, dict): + raise LLMResponseError("Parameters must be a JSON object") + + # Validate parameter names + param_names = {p.name for p in self.parameter_descriptions} + if not all(name in param_names for name in params.keys()): + raise LLMResponseError("Response contains unknown parameter names") + + # Add to recommendations + recommendations.append(params) + + # Convert to DataFrame + df = pd.DataFrame(recommendations) + + # Validate against search space + for param in self.parameter_descriptions: + if param.name not in df.columns: + raise LLMResponseError(f"Missing parameter: {param.name}") + + values = df[param.name] + + # Validate based on parameter type + if param.type == ParameterType.CONTINUOUS: + if not all(isinstance(v, (int, float)) for v in values): + raise LLMResponseError( + f"Non-numeric values for continuous parameter: {param.name}" + ) + if param.bounds is not None: + min_val, max_val = param.bounds + if not all(min_val <= v <= max_val for v in values): + raise LLMResponseError( + f"Values for {param.name} outside bounds [{min_val}, {max_val}]" + ) + + elif param.type == ParameterType.DISCRETE_NUMERIC: + if not all(isinstance(v, (int, float)) for v in values): + raise LLMResponseError( + f"Non-numeric values for discrete numeric parameter: {param.name}" + ) + if param.bounds is not None: + if not all(v in param.bounds for v in values): + raise LLMResponseError( + f"Invalid values for discrete parameter: {param.name}" + ) + + elif param.type == ParameterType.DISCRETE_CATEGORICAL: + if param.bounds is not None: + if not all(v in param.bounds for v in values): + raise LLMResponseError( + f"Invalid values for categorical parameter: {param.name}" + ) + + elif param.type == ParameterType.BINARY: + if not all(isinstance(v, bool) for v in values): + raise LLMResponseError( + f"Non-boolean values for binary parameter: {param.name}" + ) + + return df + + @override + def recommend( + self, + batch_size: int, + searchspace: SearchSpace, + objective: Optional[Objective] = None, + measurements: Optional[pd.DataFrame] = None, + pending_experiments: Optional[pd.DataFrame] = None, + ) -> pd.DataFrame: + """Generate recommendations using the language model. + + Args: + batch_size: The number of recommendations to generate. + searchspace: The search space to generate recommendations for. + objective: Optional objective to optimize for. + measurements: Optional measurements to include in the prompt. + pending_experiments: Optional pending experiments to consider. + + Returns: + A DataFrame containing the recommendations as individual rows. + """ + prompt = self._construct_prompt(searchspace, batch_size, measurements) + response = completion( + model=self.model, + messages=[{"role": "user", "content": prompt}], + **self.litellm_args, + ) + try: + output = self._parse_llm_response( + response.choices[0].message.content, searchspace + ) + except LLMResponseError as e: + # Attempt to recover from malformed response + output = self._attempt_recovery( + e, response.choices[0].message.content, searchspace + ) + return output + + def __str__(self) -> str: + fields = [ + to_string("Model", self.model, single_line=True), + to_string("LiteLLM Args", self.litellm_args, single_line=True), + to_string( + "Experiment Description", self.experiment_description, single_line=True + ), + to_string( + "Optimization Objectives", self.objective_description, single_line=True + ), + to_string( + "Parameter Descriptions", self.parameter_descriptions, single_line=True + ), + ] + return to_string(self.__class__.__name__, *fields) From 8c99391b21bd4247034810861e5a9a6abb628e57 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Tobias=20Plo=CC=88tz?= Date: Tue, 20 May 2025 16:48:08 +0200 Subject: [PATCH 03/12] fix: formatting --- baybe/recommenders/__init__.py | 3 +- baybe/recommenders/pure/llm/llm.py | 52 +++++++++++++++--------------- 2 files changed, 27 insertions(+), 28 deletions(-) diff --git a/baybe/recommenders/__init__.py b/baybe/recommenders/__init__.py index dae9000d20..7bc71e733c 100644 --- a/baybe/recommenders/__init__.py +++ b/baybe/recommenders/__init__.py @@ -10,6 +10,7 @@ from baybe.recommenders.pure.bayesian.sequential_greedy import ( SequentialGreedyRecommender, ) +from baybe.recommenders.pure.llm import LLMRecommender from baybe.recommenders.pure.nonpredictive.clustering import ( GaussianMixtureClusteringRecommender, KMeansClusteringRecommender, @@ -20,8 +21,6 @@ RandomRecommender, ) -from baybe.recommenders.pure.llm import LLMRecommender - __all__ = [ "BotorchRecommender", "FPSRecommender", diff --git a/baybe/recommenders/pure/llm/llm.py b/baybe/recommenders/pure/llm/llm.py index ad47df8886..609907c110 100644 --- a/baybe/recommenders/pure/llm/llm.py +++ b/baybe/recommenders/pure/llm/llm.py @@ -1,8 +1,7 @@ """LLM-based recommender for experimental design.""" -from enum import Enum import json -from typing import ClassVar, List, Optional, Union +from enum import Enum import pandas as pd from attrs import define, field @@ -13,10 +12,9 @@ from baybe.exceptions import LLMResponseError from baybe.objectives.base import Objective from baybe.recommenders.base import RecommenderProtocol -from baybe.searchspace import SearchSpace, SearchSpaceType +from baybe.searchspace import SearchSpace from baybe.utils.conversion import to_string - PROMPT = Template( """You are an expert experimental design assistant. Your task is to suggest new experimental conditions based on the following information: @@ -76,7 +74,7 @@ ... ] {% endif %} -""", +""", # noqa: E501, W293 trim_blocks=True, lstrip_blocks=True, ) @@ -117,7 +115,7 @@ }, ... ] -{% endif %}""", +{% endif %}""", # noqa: E501, W293 trim_blocks=True, lstrip_blocks=True, ) @@ -152,23 +150,21 @@ class ParameterDescription: type: ParameterType = field() """Type of the parameter.""" - bounds: Optional[Union[tuple[float, float], List[Union[float, str]]]] = field( - default=None - ) + bounds: tuple[float, float] | list[float | str] | None = field(default=None) """Bounds or allowed values for the parameter. - + For continuous parameters: tuple of (min, max) For discrete parameters: list of allowed values For binary parameters: None """ - unit: Optional[str] = field(default=None) + unit: str | None = field(default=None) """Unit of measurement for the parameter (e.g., '°C', 'bar', 'mol/L').""" - default_value: Optional[Union[float, str, bool]] = field(default=None) + default_value: float | str | bool | None = field(default=None) """Default value for the parameter if known.""" - constraints: Optional[str] = field(default=None) + constraints: str | None = field(default=None) """Additional constraints or considerations for this parameter.""" def __str__(self) -> str: @@ -211,26 +207,27 @@ class LLMRecommender(RecommenderProtocol): objective_description: str = field() """Textual description of the optimization objective.""" - parameter_descriptions: List[ParameterDescription] = field(factory=list) + parameter_descriptions: list[ParameterDescription] = field(factory=list) """List of parameter descriptions.""" - format_instructions: Optional[str] = field(default=None) + format_instructions: str | None = field(default=None) """Optional custom instructions for formatting the LLM's response.""" - recovery_model: Optional[str] = field(default=None) + recovery_model: str | None = field(default=None) """Optional model to use for recovery attempts. - + If None, uses the same model as the main recommendations. """ litellm_args: dict = field(factory=dict) """Additional arguments to pass to LiteLLM.""" - recovery_litellm_args: Optional[dict] = field(default=None) + recovery_litellm_args: dict | None = field(default=None) """Optional arguments to pass to LiteLLM during recovery attempts. - + If None, uses the same arguments as the main recommendations. - If provided, these arguments will override the main litellm_args for recovery attempts. + If provided, these arguments will override the main litellm_args + for recovery attempts. """ def _construct_prompt( @@ -313,7 +310,8 @@ def _parse_llm_response( A DataFrame containing the parsed recommendations. Raises: - LLMResponseError: If the response cannot be parsed or contains invalid values. + LLMResponseError: If the response cannot be parsed or + contains invalid values. """ # Parse the JSON response suggestions = json.loads(response) @@ -369,13 +367,15 @@ def _parse_llm_response( min_val, max_val = param.bounds if not all(min_val <= v <= max_val for v in values): raise LLMResponseError( - f"Values for {param.name} outside bounds [{min_val}, {max_val}]" + f"Values for {param.name} outside bounds " + f"[{min_val}, {max_val}]" ) elif param.type == ParameterType.DISCRETE_NUMERIC: if not all(isinstance(v, (int, float)) for v in values): raise LLMResponseError( - f"Non-numeric values for discrete numeric parameter: {param.name}" + f"Non-numeric values for discrete numeric parameter:" + f" {param.name}" ) if param.bounds is not None: if not all(v in param.bounds for v in values): @@ -403,9 +403,9 @@ def recommend( self, batch_size: int, searchspace: SearchSpace, - objective: Optional[Objective] = None, - measurements: Optional[pd.DataFrame] = None, - pending_experiments: Optional[pd.DataFrame] = None, + objective: Objective | None = None, + measurements: pd.DataFrame | None = None, + pending_experiments: pd.DataFrame | None = None, ) -> pd.DataFrame: """Generate recommendations using the language model. From ffe73c83e1fa35ca6107a10dc065dee1dbf006f4 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Tobias=20Plo=CC=88tz?= Date: Wed, 21 May 2025 08:46:30 +0200 Subject: [PATCH 04/12] test: add unit tests for LLMRecommender functionality --- tests/test_llm_recommender.py | 281 ++++++++++++++++++++++++++++++++++ 1 file changed, 281 insertions(+) create mode 100644 tests/test_llm_recommender.py diff --git a/tests/test_llm_recommender.py b/tests/test_llm_recommender.py new file mode 100644 index 0000000000..2f9ba8d3a4 --- /dev/null +++ b/tests/test_llm_recommender.py @@ -0,0 +1,281 @@ +"""Tests for the LLM-based recommender.""" + +import json +from types import SimpleNamespace +from unittest.mock import patch + +import pandas as pd +import pytest + +from baybe.exceptions import LLMResponseError +from baybe.parameters import ( + CategoricalParameter, + NumericalContinuousParameter, +) +from baybe.recommenders.pure.llm.llm import ( + LLMRecommender, + ParameterDescription, + ParameterType, +) +from baybe.searchspace import SearchSpace + + +@pytest.fixture +def mock_llm_response(): + """Create a mock LLM response.""" + return SimpleNamespace( + choices=[ + SimpleNamespace( + message=SimpleNamespace( + content=json.dumps( + [ + { + "explanation": "Test suggestion 1", + "parameters": { + "temperature": 25.0, + "pressure": 2.0, + "catalyst": "A", + }, + }, + { + "explanation": "Test suggestion 2", + "parameters": { + "temperature": 30.0, + "pressure": 1.5, + "catalyst": "B", + }, + }, + ] + ) + ) + ) + ] + ) + + +@pytest.fixture +def parameter_descriptions(): + """Create parameter descriptions for testing.""" + return [ + ParameterDescription( + name="temperature", + description="Reaction temperature", + type=ParameterType.CONTINUOUS, + bounds=(0.0, 100.0), + unit="°C", + ), + ParameterDescription( + name="pressure", + description="Reaction pressure", + type=ParameterType.CONTINUOUS, + bounds=(0.0, 5.0), + unit="bar", + ), + ParameterDescription( + name="catalyst", + description="Catalyst type", + type=ParameterType.DISCRETE_CATEGORICAL, + bounds=["A", "B", "C"], + ), + ] + + +@pytest.fixture +def searchspace(): + """Create a search space for testing.""" + parameters = [ + NumericalContinuousParameter( + name="temperature", + bounds=(0.0, 100.0), + ), + NumericalContinuousParameter( + name="pressure", + bounds=(0.0, 5.0), + ), + CategoricalParameter( + name="catalyst", + values=["A", "B", "C"], + ), + ] + return SearchSpace.from_product(parameters) + + +@pytest.fixture +def llm_recommender(parameter_descriptions): + """Create an LLMRecommender instance for testing.""" + return LLMRecommender( + model="gpt-3.5-turbo", + experiment_description="Test experiment", + objective_description="Maximize yield", + parameter_descriptions=parameter_descriptions, + ) + + +def test_llm_recommender_initialization(llm_recommender, parameter_descriptions): + """Test that LLMRecommender initializes correctly.""" + assert llm_recommender.model == "gpt-3.5-turbo" + assert llm_recommender.experiment_description == "Test experiment" + assert llm_recommender.objective_description == "Maximize yield" + assert llm_recommender.parameter_descriptions == parameter_descriptions + + +@patch("baybe.recommenders.pure.llm.llm.completion") +def test_recommend_success( + mock_completion, llm_recommender, searchspace, mock_llm_response +): + """Test successful recommendation generation.""" + mock_completion.return_value = mock_llm_response + + recommendations = llm_recommender.recommend( + batch_size=2, + searchspace=searchspace, + ) + + assert isinstance(recommendations, pd.DataFrame) + assert len(recommendations) == 2 + assert list(recommendations.columns) == ["temperature", "pressure", "catalyst"] + assert recommendations["temperature"].tolist() == [25.0, 30.0] + assert recommendations["pressure"].tolist() == [2.0, 1.5] + assert recommendations["catalyst"].tolist() == ["A", "B"] + + +@patch("baybe.recommenders.pure.llm.llm.completion") +def test_recommend_with_measurements( + mock_completion, llm_recommender, searchspace, mock_llm_response +): + """Test recommendation generation with previous measurements.""" + mock_completion.return_value = mock_llm_response + + measurements = pd.DataFrame( + { + "temperature": [20.0, 25.0], + "pressure": [1.0, 2.0], + "catalyst": ["A", "B"], + "yield": [0.5, 0.7], + } + ) + + recommendations = llm_recommender.recommend( + batch_size=2, + searchspace=searchspace, + measurements=measurements, + ) + + assert isinstance(recommendations, pd.DataFrame) + assert len(recommendations) == 2 + + +@patch("baybe.recommenders.pure.llm.llm.completion") +def test_recommend_with_invalid_response(mock_completion, llm_recommender, searchspace): + """Test handling of invalid LLM response.""" + # Mock an invalid JSON response + mock_completion.return_value = SimpleNamespace( + choices=[SimpleNamespace(message=SimpleNamespace(content="Invalid JSON"))] + ) + + with pytest.raises(LLMResponseError): + llm_recommender.recommend( + batch_size=2, + searchspace=searchspace, + ) + + +@patch("baybe.recommenders.pure.llm.llm.completion") +def test_recommend_with_out_of_bounds_values( + mock_completion, llm_recommender, searchspace +): + """Test handling of out-of-bounds parameter values.""" + # Mock response with out-of-bounds temperature + mock_completion.return_value = SimpleNamespace( + choices=[ + SimpleNamespace( + message=SimpleNamespace( + content=json.dumps( + [ + { + "explanation": "Test suggestion", + "parameters": { + "temperature": 150.0, # Out of bounds + "pressure": 2.0, + "catalyst": "A", + }, + } + ] + ) + ) + ) + ] + ) + + with pytest.raises(LLMResponseError): + llm_recommender.recommend( + batch_size=1, + searchspace=searchspace, + ) + + +@patch("baybe.recommenders.pure.llm.llm.completion") +def test_recommend_with_invalid_categorical_value( + mock_completion, llm_recommender, searchspace +): + """Test handling of invalid categorical parameter values.""" + # Mock response with invalid catalyst value + mock_completion.return_value = SimpleNamespace( + choices=[ + SimpleNamespace( + message=SimpleNamespace( + content=json.dumps( + [ + { + "explanation": "Test suggestion", + "parameters": { + "temperature": 25.0, + "pressure": 2.0, + "catalyst": "D", # Invalid value + }, + } + ] + ) + ) + ) + ] + ) + + with pytest.raises(LLMResponseError): + llm_recommender.recommend( + batch_size=1, + searchspace=searchspace, + ) + + +@patch("baybe.recommenders.pure.llm.llm.completion") +def test_recommend_with_missing_parameter( + mock_completion, llm_recommender, searchspace +): + """Test handling of missing parameters in response.""" + # Mock response missing the pressure parameter + mock_completion.return_value = SimpleNamespace( + choices=[ + SimpleNamespace( + message=SimpleNamespace( + content=json.dumps( + [ + { + "explanation": "Test suggestion", + "parameters": { + "temperature": 25.0, + "catalyst": "A", + }, + } + ] + ) + ) + ) + ] + ) + + with pytest.raises(LLMResponseError): + llm_recommender.recommend( + batch_size=1, + searchspace=searchspace, + ) From 21580a2b9a82fbe9dbf0a7ec08ed0745ff64c83a Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Tobias=20Plo=CC=88tz?= Date: Wed, 21 May 2025 08:46:55 +0200 Subject: [PATCH 05/12] fix: handle JSON decoding errors in LLMRecommender --- baybe/recommenders/pure/llm/llm.py | 6 +++++- 1 file changed, 5 insertions(+), 1 deletion(-) diff --git a/baybe/recommenders/pure/llm/llm.py b/baybe/recommenders/pure/llm/llm.py index 609907c110..3a9f019447 100644 --- a/baybe/recommenders/pure/llm/llm.py +++ b/baybe/recommenders/pure/llm/llm.py @@ -2,6 +2,7 @@ import json from enum import Enum +from json import JSONDecodeError import pandas as pd from attrs import define, field @@ -314,7 +315,10 @@ def _parse_llm_response( contains invalid values. """ # Parse the JSON response - suggestions = json.loads(response) + try: + suggestions = json.loads(response) + except JSONDecodeError as e: + raise LLMResponseError(f"Error parsing JSON output: {e}") if not isinstance(suggestions, list): raise LLMResponseError("Response must be a JSON array") From 568e5912c074e98f880261bd5c030086002cae52 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Tobias=20Plo=CC=88tz?= Date: Tue, 27 May 2025 16:28:43 +0200 Subject: [PATCH 06/12] fix: typo Butyornitrile -> Butyronitrile --- benchmarks/data/direct_arylation/data.csv | 864 +++++++++++----------- 1 file changed, 432 insertions(+), 432 deletions(-) diff --git a/benchmarks/data/direct_arylation/data.csv b/benchmarks/data/direct_arylation/data.csv index f6cd676960..3ea7ebcced 100644 --- a/benchmarks/data/direct_arylation/data.csv +++ b/benchmarks/data/direct_arylation/data.csv @@ -23,30 +23,30 @@ 21,O=C([O-])C(C)(C)C.[Cs+],P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,CC(N(C)C)=O,0.1,105,8.85,Cesium pivalate,Tricyclohexylphosphine,DMAc 22,O=C([O-])C(C)(C)C.[Cs+],P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,CC(N(C)C)=O,0.1,105,52.05,Cesium pivalate,PPh3,DMAc 23,O=C([O-])C(C)(C)C.[Cs+],CC(C1=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=CC(C(C)C)=C1)C,CC(N(C)C)=O,0.1,105,29.16,Cesium pivalate,XPhos,DMAc -24,O=C([O-])C.[K+],CC(C)C1=CC(C(C)C)=C(C(C(C)C)=C1)C2=C(P(C3CCCCC3)C4CCCCC4)C(OC)=CC=C2OC,CCCC#N,0.1,105,18.44,Potassium acetate,BrettPhos,Butyornitrile -25,O=C([O-])C.[K+],CC(C)(C)P(C1=CC=CC=C1)C(C)(C)C,CCCC#N,0.1,105,0,Potassium acetate,Di-tert-butylphenylphosphine,Butyornitrile -26,O=C([O-])C.[K+],CN(C)C1=CC=CC(N(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C3=CC=CC=C3,CCCC#N,0.1,105,6.17,Potassium acetate,(t-Bu)PhCPhos,Butyornitrile -27,O=C([O-])C.[K+],P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,CCCC#N,0.1,105,0,Potassium acetate,Tricyclohexylphosphine,Butyornitrile -28,O=C([O-])C.[K+],P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,CCCC#N,0.1,105,6.24,Potassium acetate,PPh3,Butyornitrile -29,O=C([O-])C.[K+],CC(C1=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=CC(C(C)C)=C1)C,CCCC#N,0.1,105,47.3,Potassium acetate,XPhos,Butyornitrile -30,O=C([O-])C(C)(C)C.[K+],CC(C)C1=CC(C(C)C)=C(C(C(C)C)=C1)C2=C(P(C3CCCCC3)C4CCCCC4)C(OC)=CC=C2OC,CCCC#N,0.1,105,56.05,Potassium pivalate,BrettPhos,Butyornitrile -31,O=C([O-])C(C)(C)C.[K+],CC(C)(C)P(C1=CC=CC=C1)C(C)(C)C,CCCC#N,0.1,105,0,Potassium pivalate,Di-tert-butylphenylphosphine,Butyornitrile -32,O=C([O-])C(C)(C)C.[K+],CN(C)C1=CC=CC(N(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C3=CC=CC=C3,CCCC#N,0.1,105,6.39,Potassium pivalate,(t-Bu)PhCPhos,Butyornitrile -33,O=C([O-])C(C)(C)C.[K+],P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,CCCC#N,0.1,105,0.35,Potassium pivalate,Tricyclohexylphosphine,Butyornitrile -34,O=C([O-])C(C)(C)C.[K+],P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,CCCC#N,0.1,105,4.28,Potassium pivalate,PPh3,Butyornitrile -35,O=C([O-])C(C)(C)C.[K+],CC(C1=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=CC(C(C)C)=C1)C,CCCC#N,0.1,105,56.14,Potassium pivalate,XPhos,Butyornitrile -36,O=C([O-])C.[Cs+],CC(C)C1=CC(C(C)C)=C(C(C(C)C)=C1)C2=C(P(C3CCCCC3)C4CCCCC4)C(OC)=CC=C2OC,CCCC#N,0.1,105,64.48,Cesium acetate,BrettPhos,Butyornitrile -37,O=C([O-])C.[Cs+],CC(C)(C)P(C1=CC=CC=C1)C(C)(C)C,CCCC#N,0.1,105,0,Cesium acetate,Di-tert-butylphenylphosphine,Butyornitrile -38,O=C([O-])C.[Cs+],CN(C)C1=CC=CC(N(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C3=CC=CC=C3,CCCC#N,0.1,105,5.88,Cesium acetate,(t-Bu)PhCPhos,Butyornitrile -39,O=C([O-])C.[Cs+],P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,CCCC#N,0.1,105,0.57,Cesium acetate,Tricyclohexylphosphine,Butyornitrile -40,O=C([O-])C.[Cs+],P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,CCCC#N,0.1,105,3.21,Cesium acetate,PPh3,Butyornitrile -41,O=C([O-])C.[Cs+],CC(C1=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=CC(C(C)C)=C1)C,CCCC#N,0.1,105,83.83,Cesium acetate,XPhos,Butyornitrile -42,O=C([O-])C(C)(C)C.[Cs+],CC(C)C1=CC(C(C)C)=C(C(C(C)C)=C1)C2=C(P(C3CCCCC3)C4CCCCC4)C(OC)=CC=C2OC,CCCC#N,0.1,105,55.41,Cesium pivalate,BrettPhos,Butyornitrile -43,O=C([O-])C(C)(C)C.[Cs+],CC(C)(C)P(C1=CC=CC=C1)C(C)(C)C,CCCC#N,0.1,105,0,Cesium pivalate,Di-tert-butylphenylphosphine,Butyornitrile -44,O=C([O-])C(C)(C)C.[Cs+],CN(C)C1=CC=CC(N(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C3=CC=CC=C3,CCCC#N,0.1,105,5.41,Cesium pivalate,(t-Bu)PhCPhos,Butyornitrile -45,O=C([O-])C(C)(C)C.[Cs+],P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,CCCC#N,0.1,105,0.33,Cesium pivalate,Tricyclohexylphosphine,Butyornitrile -46,O=C([O-])C(C)(C)C.[Cs+],P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,CCCC#N,0.1,105,3.44,Cesium pivalate,PPh3,Butyornitrile -47,O=C([O-])C(C)(C)C.[Cs+],CC(C1=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=CC(C(C)C)=C1)C,CCCC#N,0.1,105,68.53,Cesium pivalate,XPhos,Butyornitrile +24,O=C([O-])C.[K+],CC(C)C1=CC(C(C)C)=C(C(C(C)C)=C1)C2=C(P(C3CCCCC3)C4CCCCC4)C(OC)=CC=C2OC,CCCC#N,0.1,105,18.44,Potassium acetate,BrettPhos,Butyronitrile +25,O=C([O-])C.[K+],CC(C)(C)P(C1=CC=CC=C1)C(C)(C)C,CCCC#N,0.1,105,0,Potassium acetate,Di-tert-butylphenylphosphine,Butyronitrile +26,O=C([O-])C.[K+],CN(C)C1=CC=CC(N(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C3=CC=CC=C3,CCCC#N,0.1,105,6.17,Potassium acetate,(t-Bu)PhCPhos,Butyronitrile +27,O=C([O-])C.[K+],P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,CCCC#N,0.1,105,0,Potassium acetate,Tricyclohexylphosphine,Butyronitrile +28,O=C([O-])C.[K+],P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,CCCC#N,0.1,105,6.24,Potassium acetate,PPh3,Butyronitrile +29,O=C([O-])C.[K+],CC(C1=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=CC(C(C)C)=C1)C,CCCC#N,0.1,105,47.3,Potassium acetate,XPhos,Butyronitrile +30,O=C([O-])C(C)(C)C.[K+],CC(C)C1=CC(C(C)C)=C(C(C(C)C)=C1)C2=C(P(C3CCCCC3)C4CCCCC4)C(OC)=CC=C2OC,CCCC#N,0.1,105,56.05,Potassium pivalate,BrettPhos,Butyronitrile +31,O=C([O-])C(C)(C)C.[K+],CC(C)(C)P(C1=CC=CC=C1)C(C)(C)C,CCCC#N,0.1,105,0,Potassium pivalate,Di-tert-butylphenylphosphine,Butyronitrile +32,O=C([O-])C(C)(C)C.[K+],CN(C)C1=CC=CC(N(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C3=CC=CC=C3,CCCC#N,0.1,105,6.39,Potassium pivalate,(t-Bu)PhCPhos,Butyronitrile +33,O=C([O-])C(C)(C)C.[K+],P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,CCCC#N,0.1,105,0.35,Potassium pivalate,Tricyclohexylphosphine,Butyronitrile +34,O=C([O-])C(C)(C)C.[K+],P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,CCCC#N,0.1,105,4.28,Potassium pivalate,PPh3,Butyronitrile +35,O=C([O-])C(C)(C)C.[K+],CC(C1=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=CC(C(C)C)=C1)C,CCCC#N,0.1,105,56.14,Potassium pivalate,XPhos,Butyronitrile +36,O=C([O-])C.[Cs+],CC(C)C1=CC(C(C)C)=C(C(C(C)C)=C1)C2=C(P(C3CCCCC3)C4CCCCC4)C(OC)=CC=C2OC,CCCC#N,0.1,105,64.48,Cesium acetate,BrettPhos,Butyronitrile +37,O=C([O-])C.[Cs+],CC(C)(C)P(C1=CC=CC=C1)C(C)(C)C,CCCC#N,0.1,105,0,Cesium acetate,Di-tert-butylphenylphosphine,Butyronitrile +38,O=C([O-])C.[Cs+],CN(C)C1=CC=CC(N(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C3=CC=CC=C3,CCCC#N,0.1,105,5.88,Cesium acetate,(t-Bu)PhCPhos,Butyronitrile +39,O=C([O-])C.[Cs+],P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,CCCC#N,0.1,105,0.57,Cesium acetate,Tricyclohexylphosphine,Butyronitrile +40,O=C([O-])C.[Cs+],P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,CCCC#N,0.1,105,3.21,Cesium acetate,PPh3,Butyronitrile +41,O=C([O-])C.[Cs+],CC(C1=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=CC(C(C)C)=C1)C,CCCC#N,0.1,105,83.83,Cesium acetate,XPhos,Butyronitrile +42,O=C([O-])C(C)(C)C.[Cs+],CC(C)C1=CC(C(C)C)=C(C(C(C)C)=C1)C2=C(P(C3CCCCC3)C4CCCCC4)C(OC)=CC=C2OC,CCCC#N,0.1,105,55.41,Cesium pivalate,BrettPhos,Butyronitrile +43,O=C([O-])C(C)(C)C.[Cs+],CC(C)(C)P(C1=CC=CC=C1)C(C)(C)C,CCCC#N,0.1,105,0,Cesium pivalate,Di-tert-butylphenylphosphine,Butyronitrile +44,O=C([O-])C(C)(C)C.[Cs+],CN(C)C1=CC=CC(N(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C3=CC=CC=C3,CCCC#N,0.1,105,5.41,Cesium pivalate,(t-Bu)PhCPhos,Butyronitrile +45,O=C([O-])C(C)(C)C.[Cs+],P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,CCCC#N,0.1,105,0.33,Cesium pivalate,Tricyclohexylphosphine,Butyronitrile +46,O=C([O-])C(C)(C)C.[Cs+],P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,CCCC#N,0.1,105,3.44,Cesium pivalate,PPh3,Butyronitrile +47,O=C([O-])C(C)(C)C.[Cs+],CC(C1=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=CC(C(C)C)=C1)C,CCCC#N,0.1,105,68.53,Cesium pivalate,XPhos,Butyronitrile 48,O=C([O-])C.[K+],CC(C)C1=CC(C(C)C)=C(C(C(C)C)=C1)C2=C(P(C3CCCCC3)C4CCCCC4)C(OC)=CC=C2OC,CCCCOC(C)=O,0.1,105,17.09,Potassium acetate,BrettPhos,Butyl Ester 49,O=C([O-])C.[K+],CC(C)(C)P(C1=CC=CC=C1)C(C)(C)C,CCCCOC(C)=O,0.1,105,0,Potassium acetate,Di-tert-butylphenylphosphine,Butyl Ester 50,O=C([O-])C.[K+],CN(C)C1=CC=CC(N(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C3=CC=CC=C3,CCCCOC(C)=O,0.1,105,0,Potassium acetate,(t-Bu)PhCPhos,Butyl Ester @@ -119,30 +119,30 @@ 117,O=C([O-])C(C)(C)C.[Cs+],P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,CC(N(C)C)=O,0.1,90,3.69,Cesium pivalate,Tricyclohexylphosphine,DMAc 118,O=C([O-])C(C)(C)C.[Cs+],P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,CC(N(C)C)=O,0.1,90,33.59,Cesium pivalate,PPh3,DMAc 119,O=C([O-])C(C)(C)C.[Cs+],CC(C1=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=CC(C(C)C)=C1)C,CC(N(C)C)=O,0.1,90,22.94,Cesium pivalate,XPhos,DMAc -120,O=C([O-])C.[K+],CC(C)C1=CC(C(C)C)=C(C(C(C)C)=C1)C2=C(P(C3CCCCC3)C4CCCCC4)C(OC)=CC=C2OC,CCCC#N,0.1,90,9.66,Potassium acetate,BrettPhos,Butyornitrile -121,O=C([O-])C.[K+],CC(C)(C)P(C1=CC=CC=C1)C(C)(C)C,CCCC#N,0.1,90,0,Potassium acetate,Di-tert-butylphenylphosphine,Butyornitrile -122,O=C([O-])C.[K+],CN(C)C1=CC=CC(N(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C3=CC=CC=C3,CCCC#N,0.1,90,4.61,Potassium acetate,(t-Bu)PhCPhos,Butyornitrile -123,O=C([O-])C.[K+],P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,CCCC#N,0.1,90,0,Potassium acetate,Tricyclohexylphosphine,Butyornitrile -124,O=C([O-])C.[K+],P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,CCCC#N,0.1,90,2.83,Potassium acetate,PPh3,Butyornitrile -125,O=C([O-])C.[K+],CC(C1=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=CC(C(C)C)=C1)C,CCCC#N,0.1,90,26.5,Potassium acetate,XPhos,Butyornitrile -126,O=C([O-])C(C)(C)C.[K+],CC(C)C1=CC(C(C)C)=C(C(C(C)C)=C1)C2=C(P(C3CCCCC3)C4CCCCC4)C(OC)=CC=C2OC,CCCC#N,0.1,90,39.5,Potassium pivalate,BrettPhos,Butyornitrile -127,O=C([O-])C(C)(C)C.[K+],CC(C)(C)P(C1=CC=CC=C1)C(C)(C)C,CCCC#N,0.1,90,0.95,Potassium pivalate,Di-tert-butylphenylphosphine,Butyornitrile -128,O=C([O-])C(C)(C)C.[K+],CN(C)C1=CC=CC(N(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C3=CC=CC=C3,CCCC#N,0.1,90,6.69,Potassium pivalate,(t-Bu)PhCPhos,Butyornitrile -129,O=C([O-])C(C)(C)C.[K+],P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,CCCC#N,0.1,90,0,Potassium pivalate,Tricyclohexylphosphine,Butyornitrile -130,O=C([O-])C(C)(C)C.[K+],P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,CCCC#N,0.1,90,2.48,Potassium pivalate,PPh3,Butyornitrile -131,O=C([O-])C(C)(C)C.[K+],CC(C1=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=CC(C(C)C)=C1)C,CCCC#N,0.1,90,45.95,Potassium pivalate,XPhos,Butyornitrile -132,O=C([O-])C.[Cs+],CC(C)C1=CC(C(C)C)=C(C(C(C)C)=C1)C2=C(P(C3CCCCC3)C4CCCCC4)C(OC)=CC=C2OC,CCCC#N,0.1,90,48.21,Cesium acetate,BrettPhos,Butyornitrile -133,O=C([O-])C.[Cs+],CC(C)(C)P(C1=CC=CC=C1)C(C)(C)C,CCCC#N,0.1,90,0,Cesium acetate,Di-tert-butylphenylphosphine,Butyornitrile -134,O=C([O-])C.[Cs+],CN(C)C1=CC=CC(N(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C3=CC=CC=C3,CCCC#N,0.1,90,6.27,Cesium acetate,(t-Bu)PhCPhos,Butyornitrile -135,O=C([O-])C.[Cs+],P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,CCCC#N,0.1,90,0,Cesium acetate,Tricyclohexylphosphine,Butyornitrile -136,O=C([O-])C.[Cs+],P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,CCCC#N,0.1,90,5.8,Cesium acetate,PPh3,Butyornitrile -137,O=C([O-])C.[Cs+],CC(C1=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=CC(C(C)C)=C1)C,CCCC#N,0.1,90,86.37,Cesium acetate,XPhos,Butyornitrile -138,O=C([O-])C(C)(C)C.[Cs+],CC(C)C1=CC(C(C)C)=C(C(C(C)C)=C1)C2=C(P(C3CCCCC3)C4CCCCC4)C(OC)=CC=C2OC,CCCC#N,0.1,90,48.64,Cesium pivalate,BrettPhos,Butyornitrile -139,O=C([O-])C(C)(C)C.[Cs+],CC(C)(C)P(C1=CC=CC=C1)C(C)(C)C,CCCC#N,0.1,90,0,Cesium pivalate,Di-tert-butylphenylphosphine,Butyornitrile -140,O=C([O-])C(C)(C)C.[Cs+],CN(C)C1=CC=CC(N(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C3=CC=CC=C3,CCCC#N,0.1,90,5.29,Cesium pivalate,(t-Bu)PhCPhos,Butyornitrile -141,O=C([O-])C(C)(C)C.[Cs+],P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,CCCC#N,0.1,90,0,Cesium pivalate,Tricyclohexylphosphine,Butyornitrile -142,O=C([O-])C(C)(C)C.[Cs+],P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,CCCC#N,0.1,90,1.9,Cesium pivalate,PPh3,Butyornitrile -143,O=C([O-])C(C)(C)C.[Cs+],CC(C1=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=CC(C(C)C)=C1)C,CCCC#N,0.1,90,69.11,Cesium pivalate,XPhos,Butyornitrile +120,O=C([O-])C.[K+],CC(C)C1=CC(C(C)C)=C(C(C(C)C)=C1)C2=C(P(C3CCCCC3)C4CCCCC4)C(OC)=CC=C2OC,CCCC#N,0.1,90,9.66,Potassium acetate,BrettPhos,Butyronitrile +121,O=C([O-])C.[K+],CC(C)(C)P(C1=CC=CC=C1)C(C)(C)C,CCCC#N,0.1,90,0,Potassium acetate,Di-tert-butylphenylphosphine,Butyronitrile +122,O=C([O-])C.[K+],CN(C)C1=CC=CC(N(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C3=CC=CC=C3,CCCC#N,0.1,90,4.61,Potassium acetate,(t-Bu)PhCPhos,Butyronitrile +123,O=C([O-])C.[K+],P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,CCCC#N,0.1,90,0,Potassium acetate,Tricyclohexylphosphine,Butyronitrile +124,O=C([O-])C.[K+],P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,CCCC#N,0.1,90,2.83,Potassium acetate,PPh3,Butyronitrile +125,O=C([O-])C.[K+],CC(C1=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=CC(C(C)C)=C1)C,CCCC#N,0.1,90,26.5,Potassium acetate,XPhos,Butyronitrile +126,O=C([O-])C(C)(C)C.[K+],CC(C)C1=CC(C(C)C)=C(C(C(C)C)=C1)C2=C(P(C3CCCCC3)C4CCCCC4)C(OC)=CC=C2OC,CCCC#N,0.1,90,39.5,Potassium pivalate,BrettPhos,Butyronitrile +127,O=C([O-])C(C)(C)C.[K+],CC(C)(C)P(C1=CC=CC=C1)C(C)(C)C,CCCC#N,0.1,90,0.95,Potassium pivalate,Di-tert-butylphenylphosphine,Butyronitrile +128,O=C([O-])C(C)(C)C.[K+],CN(C)C1=CC=CC(N(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C3=CC=CC=C3,CCCC#N,0.1,90,6.69,Potassium pivalate,(t-Bu)PhCPhos,Butyronitrile +129,O=C([O-])C(C)(C)C.[K+],P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,CCCC#N,0.1,90,0,Potassium pivalate,Tricyclohexylphosphine,Butyronitrile +130,O=C([O-])C(C)(C)C.[K+],P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,CCCC#N,0.1,90,2.48,Potassium pivalate,PPh3,Butyronitrile +131,O=C([O-])C(C)(C)C.[K+],CC(C1=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=CC(C(C)C)=C1)C,CCCC#N,0.1,90,45.95,Potassium pivalate,XPhos,Butyronitrile +132,O=C([O-])C.[Cs+],CC(C)C1=CC(C(C)C)=C(C(C(C)C)=C1)C2=C(P(C3CCCCC3)C4CCCCC4)C(OC)=CC=C2OC,CCCC#N,0.1,90,48.21,Cesium acetate,BrettPhos,Butyronitrile +133,O=C([O-])C.[Cs+],CC(C)(C)P(C1=CC=CC=C1)C(C)(C)C,CCCC#N,0.1,90,0,Cesium acetate,Di-tert-butylphenylphosphine,Butyronitrile +134,O=C([O-])C.[Cs+],CN(C)C1=CC=CC(N(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C3=CC=CC=C3,CCCC#N,0.1,90,6.27,Cesium acetate,(t-Bu)PhCPhos,Butyronitrile +135,O=C([O-])C.[Cs+],P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,CCCC#N,0.1,90,0,Cesium acetate,Tricyclohexylphosphine,Butyronitrile +136,O=C([O-])C.[Cs+],P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,CCCC#N,0.1,90,5.8,Cesium acetate,PPh3,Butyronitrile +137,O=C([O-])C.[Cs+],CC(C1=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=CC(C(C)C)=C1)C,CCCC#N,0.1,90,86.37,Cesium acetate,XPhos,Butyronitrile +138,O=C([O-])C(C)(C)C.[Cs+],CC(C)C1=CC(C(C)C)=C(C(C(C)C)=C1)C2=C(P(C3CCCCC3)C4CCCCC4)C(OC)=CC=C2OC,CCCC#N,0.1,90,48.64,Cesium pivalate,BrettPhos,Butyronitrile +139,O=C([O-])C(C)(C)C.[Cs+],CC(C)(C)P(C1=CC=CC=C1)C(C)(C)C,CCCC#N,0.1,90,0,Cesium pivalate,Di-tert-butylphenylphosphine,Butyronitrile +140,O=C([O-])C(C)(C)C.[Cs+],CN(C)C1=CC=CC(N(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C3=CC=CC=C3,CCCC#N,0.1,90,5.29,Cesium pivalate,(t-Bu)PhCPhos,Butyronitrile +141,O=C([O-])C(C)(C)C.[Cs+],P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,CCCC#N,0.1,90,0,Cesium pivalate,Tricyclohexylphosphine,Butyronitrile +142,O=C([O-])C(C)(C)C.[Cs+],P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,CCCC#N,0.1,90,1.9,Cesium pivalate,PPh3,Butyronitrile +143,O=C([O-])C(C)(C)C.[Cs+],CC(C1=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=CC(C(C)C)=C1)C,CCCC#N,0.1,90,69.11,Cesium pivalate,XPhos,Butyronitrile 144,O=C([O-])C.[K+],CC(C)C1=CC(C(C)C)=C(C(C(C)C)=C1)C2=C(P(C3CCCCC3)C4CCCCC4)C(OC)=CC=C2OC,CCCCOC(C)=O,0.1,90,20.73,Potassium acetate,BrettPhos,Butyl Ester 145,O=C([O-])C.[K+],CC(C)(C)P(C1=CC=CC=C1)C(C)(C)C,CCCCOC(C)=O,0.1,90,0,Potassium acetate,Di-tert-butylphenylphosphine,Butyl Ester 146,O=C([O-])C.[K+],CN(C)C1=CC=CC(N(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C3=CC=CC=C3,CCCCOC(C)=O,0.1,90,0,Potassium acetate,(t-Bu)PhCPhos,Butyl Ester @@ -215,30 +215,30 @@ 213,O=C([O-])C(C)(C)C.[Cs+],P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,CC(N(C)C)=O,0.1,120,27.93,Cesium pivalate,Tricyclohexylphosphine,DMAc 214,O=C([O-])C(C)(C)C.[Cs+],P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,CC(N(C)C)=O,0.1,120,76.33,Cesium pivalate,PPh3,DMAc 215,O=C([O-])C(C)(C)C.[Cs+],CC(C1=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=CC(C(C)C)=C1)C,CC(N(C)C)=O,0.1,120,48.15,Cesium pivalate,XPhos,DMAc -216,O=C([O-])C.[K+],CC(C)C1=CC(C(C)C)=C(C(C(C)C)=C1)C2=C(P(C3CCCCC3)C4CCCCC4)C(OC)=CC=C2OC,CCCC#N,0.1,120,29.25,Potassium acetate,BrettPhos,Butyornitrile -217,O=C([O-])C.[K+],CC(C)(C)P(C1=CC=CC=C1)C(C)(C)C,CCCC#N,0.1,120,0,Potassium acetate,Di-tert-butylphenylphosphine,Butyornitrile -218,O=C([O-])C.[K+],CN(C)C1=CC=CC(N(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C3=CC=CC=C3,CCCC#N,0.1,120,8.4,Potassium acetate,(t-Bu)PhCPhos,Butyornitrile -219,O=C([O-])C.[K+],P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,CCCC#N,0.1,120,1.96,Potassium acetate,Tricyclohexylphosphine,Butyornitrile -220,O=C([O-])C.[K+],P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,CCCC#N,0.1,120,12.65,Potassium acetate,PPh3,Butyornitrile -221,O=C([O-])C.[K+],CC(C1=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=CC(C(C)C)=C1)C,CCCC#N,0.1,120,56.57,Potassium acetate,XPhos,Butyornitrile -222,O=C([O-])C(C)(C)C.[K+],CC(C)C1=CC(C(C)C)=C(C(C(C)C)=C1)C2=C(P(C3CCCCC3)C4CCCCC4)C(OC)=CC=C2OC,CCCC#N,0.1,120,50.79,Potassium pivalate,BrettPhos,Butyornitrile -223,O=C([O-])C(C)(C)C.[K+],CC(C)(C)P(C1=CC=CC=C1)C(C)(C)C,CCCC#N,0.1,120,0,Potassium pivalate,Di-tert-butylphenylphosphine,Butyornitrile -224,O=C([O-])C(C)(C)C.[K+],CN(C)C1=CC=CC(N(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C3=CC=CC=C3,CCCC#N,0.1,120,6.44,Potassium pivalate,(t-Bu)PhCPhos,Butyornitrile -225,O=C([O-])C(C)(C)C.[K+],P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,CCCC#N,0.1,120,3.28,Potassium pivalate,Tricyclohexylphosphine,Butyornitrile -226,O=C([O-])C(C)(C)C.[K+],P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,CCCC#N,0.1,120,9.59,Potassium pivalate,PPh3,Butyornitrile -227,O=C([O-])C(C)(C)C.[K+],CC(C1=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=CC(C(C)C)=C1)C,CCCC#N,0.1,120,50.93,Potassium pivalate,XPhos,Butyornitrile -228,O=C([O-])C.[Cs+],CC(C)C1=CC(C(C)C)=C(C(C(C)C)=C1)C2=C(P(C3CCCCC3)C4CCCCC4)C(OC)=CC=C2OC,CCCC#N,0.1,120,69.13,Cesium acetate,BrettPhos,Butyornitrile -229,O=C([O-])C.[Cs+],CC(C)(C)P(C1=CC=CC=C1)C(C)(C)C,CCCC#N,0.1,120,0,Cesium acetate,Di-tert-butylphenylphosphine,Butyornitrile -230,O=C([O-])C.[Cs+],CN(C)C1=CC=CC(N(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C3=CC=CC=C3,CCCC#N,0.1,120,7.69,Cesium acetate,(t-Bu)PhCPhos,Butyornitrile -231,O=C([O-])C.[Cs+],P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,CCCC#N,0.1,120,3.8,Cesium acetate,Tricyclohexylphosphine,Butyornitrile -232,O=C([O-])C.[Cs+],P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,CCCC#N,0.1,120,13.09,Cesium acetate,PPh3,Butyornitrile -233,O=C([O-])C.[Cs+],CC(C1=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=CC(C(C)C)=C1)C,CCCC#N,0.1,120,84.17,Cesium acetate,XPhos,Butyornitrile -234,O=C([O-])C(C)(C)C.[Cs+],CC(C)C1=CC(C(C)C)=C(C(C(C)C)=C1)C2=C(P(C3CCCCC3)C4CCCCC4)C(OC)=CC=C2OC,CCCC#N,0.1,120,46.53,Cesium pivalate,BrettPhos,Butyornitrile -235,O=C([O-])C(C)(C)C.[Cs+],CC(C)(C)P(C1=CC=CC=C1)C(C)(C)C,CCCC#N,0.1,120,0,Cesium pivalate,Di-tert-butylphenylphosphine,Butyornitrile -236,O=C([O-])C(C)(C)C.[Cs+],CN(C)C1=CC=CC(N(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C3=CC=CC=C3,CCCC#N,0.1,120,5.3,Cesium pivalate,(t-Bu)PhCPhos,Butyornitrile -237,O=C([O-])C(C)(C)C.[Cs+],P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,CCCC#N,0.1,120,3.1,Cesium pivalate,Tricyclohexylphosphine,Butyornitrile -238,O=C([O-])C(C)(C)C.[Cs+],P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,CCCC#N,0.1,120,7.36,Cesium pivalate,PPh3,Butyornitrile -239,O=C([O-])C(C)(C)C.[Cs+],CC(C1=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=CC(C(C)C)=C1)C,CCCC#N,0.1,120,59.81,Cesium pivalate,XPhos,Butyornitrile +216,O=C([O-])C.[K+],CC(C)C1=CC(C(C)C)=C(C(C(C)C)=C1)C2=C(P(C3CCCCC3)C4CCCCC4)C(OC)=CC=C2OC,CCCC#N,0.1,120,29.25,Potassium acetate,BrettPhos,Butyronitrile +217,O=C([O-])C.[K+],CC(C)(C)P(C1=CC=CC=C1)C(C)(C)C,CCCC#N,0.1,120,0,Potassium acetate,Di-tert-butylphenylphosphine,Butyronitrile +218,O=C([O-])C.[K+],CN(C)C1=CC=CC(N(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C3=CC=CC=C3,CCCC#N,0.1,120,8.4,Potassium acetate,(t-Bu)PhCPhos,Butyronitrile +219,O=C([O-])C.[K+],P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,CCCC#N,0.1,120,1.96,Potassium acetate,Tricyclohexylphosphine,Butyronitrile +220,O=C([O-])C.[K+],P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,CCCC#N,0.1,120,12.65,Potassium acetate,PPh3,Butyronitrile +221,O=C([O-])C.[K+],CC(C1=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=CC(C(C)C)=C1)C,CCCC#N,0.1,120,56.57,Potassium acetate,XPhos,Butyronitrile +222,O=C([O-])C(C)(C)C.[K+],CC(C)C1=CC(C(C)C)=C(C(C(C)C)=C1)C2=C(P(C3CCCCC3)C4CCCCC4)C(OC)=CC=C2OC,CCCC#N,0.1,120,50.79,Potassium pivalate,BrettPhos,Butyronitrile +223,O=C([O-])C(C)(C)C.[K+],CC(C)(C)P(C1=CC=CC=C1)C(C)(C)C,CCCC#N,0.1,120,0,Potassium pivalate,Di-tert-butylphenylphosphine,Butyronitrile +224,O=C([O-])C(C)(C)C.[K+],CN(C)C1=CC=CC(N(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C3=CC=CC=C3,CCCC#N,0.1,120,6.44,Potassium pivalate,(t-Bu)PhCPhos,Butyronitrile +225,O=C([O-])C(C)(C)C.[K+],P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,CCCC#N,0.1,120,3.28,Potassium pivalate,Tricyclohexylphosphine,Butyronitrile +226,O=C([O-])C(C)(C)C.[K+],P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,CCCC#N,0.1,120,9.59,Potassium pivalate,PPh3,Butyronitrile +227,O=C([O-])C(C)(C)C.[K+],CC(C1=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=CC(C(C)C)=C1)C,CCCC#N,0.1,120,50.93,Potassium pivalate,XPhos,Butyronitrile +228,O=C([O-])C.[Cs+],CC(C)C1=CC(C(C)C)=C(C(C(C)C)=C1)C2=C(P(C3CCCCC3)C4CCCCC4)C(OC)=CC=C2OC,CCCC#N,0.1,120,69.13,Cesium acetate,BrettPhos,Butyronitrile +229,O=C([O-])C.[Cs+],CC(C)(C)P(C1=CC=CC=C1)C(C)(C)C,CCCC#N,0.1,120,0,Cesium acetate,Di-tert-butylphenylphosphine,Butyronitrile +230,O=C([O-])C.[Cs+],CN(C)C1=CC=CC(N(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C3=CC=CC=C3,CCCC#N,0.1,120,7.69,Cesium acetate,(t-Bu)PhCPhos,Butyronitrile +231,O=C([O-])C.[Cs+],P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,CCCC#N,0.1,120,3.8,Cesium acetate,Tricyclohexylphosphine,Butyronitrile +232,O=C([O-])C.[Cs+],P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,CCCC#N,0.1,120,13.09,Cesium acetate,PPh3,Butyronitrile +233,O=C([O-])C.[Cs+],CC(C1=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=CC(C(C)C)=C1)C,CCCC#N,0.1,120,84.17,Cesium acetate,XPhos,Butyronitrile +234,O=C([O-])C(C)(C)C.[Cs+],CC(C)C1=CC(C(C)C)=C(C(C(C)C)=C1)C2=C(P(C3CCCCC3)C4CCCCC4)C(OC)=CC=C2OC,CCCC#N,0.1,120,46.53,Cesium pivalate,BrettPhos,Butyronitrile +235,O=C([O-])C(C)(C)C.[Cs+],CC(C)(C)P(C1=CC=CC=C1)C(C)(C)C,CCCC#N,0.1,120,0,Cesium pivalate,Di-tert-butylphenylphosphine,Butyronitrile +236,O=C([O-])C(C)(C)C.[Cs+],CN(C)C1=CC=CC(N(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C3=CC=CC=C3,CCCC#N,0.1,120,5.3,Cesium pivalate,(t-Bu)PhCPhos,Butyronitrile +237,O=C([O-])C(C)(C)C.[Cs+],P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,CCCC#N,0.1,120,3.1,Cesium pivalate,Tricyclohexylphosphine,Butyronitrile +238,O=C([O-])C(C)(C)C.[Cs+],P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,CCCC#N,0.1,120,7.36,Cesium pivalate,PPh3,Butyronitrile +239,O=C([O-])C(C)(C)C.[Cs+],CC(C1=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=CC(C(C)C)=C1)C,CCCC#N,0.1,120,59.81,Cesium pivalate,XPhos,Butyronitrile 240,O=C([O-])C.[K+],CC(C)C1=CC(C(C)C)=C(C(C(C)C)=C1)C2=C(P(C3CCCCC3)C4CCCCC4)C(OC)=CC=C2OC,CCCCOC(C)=O,0.1,120,25.86,Potassium acetate,BrettPhos,Butyl Ester 241,O=C([O-])C.[K+],CC(C)(C)P(C1=CC=CC=C1)C(C)(C)C,CCCCOC(C)=O,0.1,120,0,Potassium acetate,Di-tert-butylphenylphosphine,Butyl Ester 242,O=C([O-])C.[K+],CN(C)C1=CC=CC(N(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C3=CC=CC=C3,CCCCOC(C)=O,0.1,120,0,Potassium acetate,(t-Bu)PhCPhos,Butyl Ester @@ -311,30 +311,30 @@ 309,O=C([O-])C(C)(C)C.[Cs+],P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,CC(N(C)C)=O,0.057,90,6.38,Cesium pivalate,Tricyclohexylphosphine,DMAc 310,O=C([O-])C(C)(C)C.[Cs+],P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,CC(N(C)C)=O,0.057,90,44.96,Cesium pivalate,PPh3,DMAc 311,O=C([O-])C(C)(C)C.[Cs+],CC(C1=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=CC(C(C)C)=C1)C,CC(N(C)C)=O,0.057,90,23.71,Cesium pivalate,XPhos,DMAc -312,O=C([O-])C.[K+],CC(C)C1=CC(C(C)C)=C(C(C(C)C)=C1)C2=C(P(C3CCCCC3)C4CCCCC4)C(OC)=CC=C2OC,CCCC#N,0.057,90,6.26,Potassium acetate,BrettPhos,Butyornitrile -313,O=C([O-])C.[K+],CC(C)(C)P(C1=CC=CC=C1)C(C)(C)C,CCCC#N,0.057,90,0,Potassium acetate,Di-tert-butylphenylphosphine,Butyornitrile -314,O=C([O-])C.[K+],CN(C)C1=CC=CC(N(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C3=CC=CC=C3,CCCC#N,0.057,90,5.62,Potassium acetate,(t-Bu)PhCPhos,Butyornitrile -315,O=C([O-])C.[K+],P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,CCCC#N,0.057,90,0,Potassium acetate,Tricyclohexylphosphine,Butyornitrile -316,O=C([O-])C.[K+],P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,CCCC#N,0.057,90,4.3,Potassium acetate,PPh3,Butyornitrile -317,O=C([O-])C.[K+],CC(C1=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=CC(C(C)C)=C1)C,CCCC#N,0.057,90,18.72,Potassium acetate,XPhos,Butyornitrile -318,O=C([O-])C(C)(C)C.[K+],CC(C)C1=CC(C(C)C)=C(C(C(C)C)=C1)C2=C(P(C3CCCCC3)C4CCCCC4)C(OC)=CC=C2OC,CCCC#N,0.057,90,29.57,Potassium pivalate,BrettPhos,Butyornitrile -319,O=C([O-])C(C)(C)C.[K+],CC(C)(C)P(C1=CC=CC=C1)C(C)(C)C,CCCC#N,0.057,90,0,Potassium pivalate,Di-tert-butylphenylphosphine,Butyornitrile -320,O=C([O-])C(C)(C)C.[K+],CN(C)C1=CC=CC(N(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C3=CC=CC=C3,CCCC#N,0.057,90,5.62,Potassium pivalate,(t-Bu)PhCPhos,Butyornitrile -321,O=C([O-])C(C)(C)C.[K+],P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,CCCC#N,0.057,90,0.14,Potassium pivalate,Tricyclohexylphosphine,Butyornitrile -322,O=C([O-])C(C)(C)C.[K+],P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,CCCC#N,0.057,90,5.92,Potassium pivalate,PPh3,Butyornitrile -323,O=C([O-])C(C)(C)C.[K+],CC(C1=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=CC(C(C)C)=C1)C,CCCC#N,0.057,90,30.83,Potassium pivalate,XPhos,Butyornitrile -324,O=C([O-])C.[Cs+],CC(C)C1=CC(C(C)C)=C(C(C(C)C)=C1)C2=C(P(C3CCCCC3)C4CCCCC4)C(OC)=CC=C2OC,CCCC#N,0.057,90,36.72,Cesium acetate,BrettPhos,Butyornitrile -325,O=C([O-])C.[Cs+],CC(C)(C)P(C1=CC=CC=C1)C(C)(C)C,CCCC#N,0.057,90,0,Cesium acetate,Di-tert-butylphenylphosphine,Butyornitrile -326,O=C([O-])C.[Cs+],CN(C)C1=CC=CC(N(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C3=CC=CC=C3,CCCC#N,0.057,90,6.57,Cesium acetate,(t-Bu)PhCPhos,Butyornitrile -327,O=C([O-])C.[Cs+],P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,CCCC#N,0.057,90,0.28,Cesium acetate,Tricyclohexylphosphine,Butyornitrile -328,O=C([O-])C.[Cs+],P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,CCCC#N,0.057,90,6.56,Cesium acetate,PPh3,Butyornitrile -329,O=C([O-])C.[Cs+],CC(C1=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=CC(C(C)C)=C1)C,CCCC#N,0.057,90,72.9,Cesium acetate,XPhos,Butyornitrile -330,O=C([O-])C(C)(C)C.[Cs+],CC(C)C1=CC(C(C)C)=C(C(C(C)C)=C1)C2=C(P(C3CCCCC3)C4CCCCC4)C(OC)=CC=C2OC,CCCC#N,0.057,90,37.58,Cesium pivalate,BrettPhos,Butyornitrile -331,O=C([O-])C(C)(C)C.[Cs+],CC(C)(C)P(C1=CC=CC=C1)C(C)(C)C,CCCC#N,0.057,90,0,Cesium pivalate,Di-tert-butylphenylphosphine,Butyornitrile -332,O=C([O-])C(C)(C)C.[Cs+],CN(C)C1=CC=CC(N(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C3=CC=CC=C3,CCCC#N,0.057,90,4.89,Cesium pivalate,(t-Bu)PhCPhos,Butyornitrile -333,O=C([O-])C(C)(C)C.[Cs+],P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,CCCC#N,0.057,90,0.86,Cesium pivalate,Tricyclohexylphosphine,Butyornitrile -334,O=C([O-])C(C)(C)C.[Cs+],P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,CCCC#N,0.057,90,5.19,Cesium pivalate,PPh3,Butyornitrile -335,O=C([O-])C(C)(C)C.[Cs+],CC(C1=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=CC(C(C)C)=C1)C,CCCC#N,0.057,90,40.02,Cesium pivalate,XPhos,Butyornitrile +312,O=C([O-])C.[K+],CC(C)C1=CC(C(C)C)=C(C(C(C)C)=C1)C2=C(P(C3CCCCC3)C4CCCCC4)C(OC)=CC=C2OC,CCCC#N,0.057,90,6.26,Potassium acetate,BrettPhos,Butyronitrile +313,O=C([O-])C.[K+],CC(C)(C)P(C1=CC=CC=C1)C(C)(C)C,CCCC#N,0.057,90,0,Potassium acetate,Di-tert-butylphenylphosphine,Butyronitrile +314,O=C([O-])C.[K+],CN(C)C1=CC=CC(N(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C3=CC=CC=C3,CCCC#N,0.057,90,5.62,Potassium acetate,(t-Bu)PhCPhos,Butyronitrile +315,O=C([O-])C.[K+],P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,CCCC#N,0.057,90,0,Potassium acetate,Tricyclohexylphosphine,Butyronitrile +316,O=C([O-])C.[K+],P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,CCCC#N,0.057,90,4.3,Potassium acetate,PPh3,Butyronitrile +317,O=C([O-])C.[K+],CC(C1=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=CC(C(C)C)=C1)C,CCCC#N,0.057,90,18.72,Potassium acetate,XPhos,Butyronitrile +318,O=C([O-])C(C)(C)C.[K+],CC(C)C1=CC(C(C)C)=C(C(C(C)C)=C1)C2=C(P(C3CCCCC3)C4CCCCC4)C(OC)=CC=C2OC,CCCC#N,0.057,90,29.57,Potassium pivalate,BrettPhos,Butyronitrile +319,O=C([O-])C(C)(C)C.[K+],CC(C)(C)P(C1=CC=CC=C1)C(C)(C)C,CCCC#N,0.057,90,0,Potassium pivalate,Di-tert-butylphenylphosphine,Butyronitrile +320,O=C([O-])C(C)(C)C.[K+],CN(C)C1=CC=CC(N(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C3=CC=CC=C3,CCCC#N,0.057,90,5.62,Potassium pivalate,(t-Bu)PhCPhos,Butyronitrile +321,O=C([O-])C(C)(C)C.[K+],P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,CCCC#N,0.057,90,0.14,Potassium pivalate,Tricyclohexylphosphine,Butyronitrile +322,O=C([O-])C(C)(C)C.[K+],P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,CCCC#N,0.057,90,5.92,Potassium pivalate,PPh3,Butyronitrile +323,O=C([O-])C(C)(C)C.[K+],CC(C1=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=CC(C(C)C)=C1)C,CCCC#N,0.057,90,30.83,Potassium pivalate,XPhos,Butyronitrile +324,O=C([O-])C.[Cs+],CC(C)C1=CC(C(C)C)=C(C(C(C)C)=C1)C2=C(P(C3CCCCC3)C4CCCCC4)C(OC)=CC=C2OC,CCCC#N,0.057,90,36.72,Cesium acetate,BrettPhos,Butyronitrile +325,O=C([O-])C.[Cs+],CC(C)(C)P(C1=CC=CC=C1)C(C)(C)C,CCCC#N,0.057,90,0,Cesium acetate,Di-tert-butylphenylphosphine,Butyronitrile +326,O=C([O-])C.[Cs+],CN(C)C1=CC=CC(N(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C3=CC=CC=C3,CCCC#N,0.057,90,6.57,Cesium acetate,(t-Bu)PhCPhos,Butyronitrile +327,O=C([O-])C.[Cs+],P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,CCCC#N,0.057,90,0.28,Cesium acetate,Tricyclohexylphosphine,Butyronitrile +328,O=C([O-])C.[Cs+],P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,CCCC#N,0.057,90,6.56,Cesium acetate,PPh3,Butyronitrile +329,O=C([O-])C.[Cs+],CC(C1=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=CC(C(C)C)=C1)C,CCCC#N,0.057,90,72.9,Cesium acetate,XPhos,Butyronitrile +330,O=C([O-])C(C)(C)C.[Cs+],CC(C)C1=CC(C(C)C)=C(C(C(C)C)=C1)C2=C(P(C3CCCCC3)C4CCCCC4)C(OC)=CC=C2OC,CCCC#N,0.057,90,37.58,Cesium pivalate,BrettPhos,Butyronitrile +331,O=C([O-])C(C)(C)C.[Cs+],CC(C)(C)P(C1=CC=CC=C1)C(C)(C)C,CCCC#N,0.057,90,0,Cesium pivalate,Di-tert-butylphenylphosphine,Butyronitrile +332,O=C([O-])C(C)(C)C.[Cs+],CN(C)C1=CC=CC(N(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C3=CC=CC=C3,CCCC#N,0.057,90,4.89,Cesium pivalate,(t-Bu)PhCPhos,Butyronitrile +333,O=C([O-])C(C)(C)C.[Cs+],P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,CCCC#N,0.057,90,0.86,Cesium pivalate,Tricyclohexylphosphine,Butyronitrile +334,O=C([O-])C(C)(C)C.[Cs+],P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,CCCC#N,0.057,90,5.19,Cesium pivalate,PPh3,Butyronitrile +335,O=C([O-])C(C)(C)C.[Cs+],CC(C1=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=CC(C(C)C)=C1)C,CCCC#N,0.057,90,40.02,Cesium pivalate,XPhos,Butyronitrile 336,O=C([O-])C.[K+],CC(C)C1=CC(C(C)C)=C(C(C(C)C)=C1)C2=C(P(C3CCCCC3)C4CCCCC4)C(OC)=CC=C2OC,CCCCOC(C)=O,0.057,90,17.54,Potassium acetate,BrettPhos,Butyl Ester 337,O=C([O-])C.[K+],CC(C)(C)P(C1=CC=CC=C1)C(C)(C)C,CCCCOC(C)=O,0.057,90,0,Potassium acetate,Di-tert-butylphenylphosphine,Butyl Ester 338,O=C([O-])C.[K+],CN(C)C1=CC=CC(N(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C3=CC=CC=C3,CCCCOC(C)=O,0.057,90,2.72,Potassium acetate,(t-Bu)PhCPhos,Butyl Ester @@ -407,30 +407,30 @@ 405,O=C([O-])C(C)(C)C.[Cs+],P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,CC(N(C)C)=O,0.057,105,11.52,Cesium pivalate,Tricyclohexylphosphine,DMAc 406,O=C([O-])C(C)(C)C.[Cs+],P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,CC(N(C)C)=O,0.057,105,59.68,Cesium pivalate,PPh3,DMAc 407,O=C([O-])C(C)(C)C.[Cs+],CC(C1=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=CC(C(C)C)=C1)C,CC(N(C)C)=O,0.057,105,30.21,Cesium pivalate,XPhos,DMAc -408,O=C([O-])C.[K+],CC(C)C1=CC(C(C)C)=C(C(C(C)C)=C1)C2=C(P(C3CCCCC3)C4CCCCC4)C(OC)=CC=C2OC,CCCC#N,0.057,105,6,Potassium acetate,BrettPhos,Butyornitrile -409,O=C([O-])C.[K+],CC(C)(C)P(C1=CC=CC=C1)C(C)(C)C,CCCC#N,0.057,105,0,Potassium acetate,Di-tert-butylphenylphosphine,Butyornitrile -410,O=C([O-])C.[K+],CN(C)C1=CC=CC(N(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C3=CC=CC=C3,CCCC#N,0.057,105,6.57,Potassium acetate,(t-Bu)PhCPhos,Butyornitrile -411,O=C([O-])C.[K+],P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,CCCC#N,0.057,105,0,Potassium acetate,Tricyclohexylphosphine,Butyornitrile -412,O=C([O-])C.[K+],P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,CCCC#N,0.057,105,6.77,Potassium acetate,PPh3,Butyornitrile -413,O=C([O-])C.[K+],CC(C1=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=CC(C(C)C)=C1)C,CCCC#N,0.057,105,12.54,Potassium acetate,XPhos,Butyornitrile -414,O=C([O-])C(C)(C)C.[K+],CC(C)C1=CC(C(C)C)=C(C(C(C)C)=C1)C2=C(P(C3CCCCC3)C4CCCCC4)C(OC)=CC=C2OC,CCCC#N,0.057,105,29.14,Potassium pivalate,BrettPhos,Butyornitrile -415,O=C([O-])C(C)(C)C.[K+],CC(C)(C)P(C1=CC=CC=C1)C(C)(C)C,CCCC#N,0.057,105,0,Potassium pivalate,Di-tert-butylphenylphosphine,Butyornitrile -416,O=C([O-])C(C)(C)C.[K+],CN(C)C1=CC=CC(N(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C3=CC=CC=C3,CCCC#N,0.057,105,5.77,Potassium pivalate,(t-Bu)PhCPhos,Butyornitrile -417,O=C([O-])C(C)(C)C.[K+],P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,CCCC#N,0.057,105,0.85,Potassium pivalate,Tricyclohexylphosphine,Butyornitrile -418,O=C([O-])C(C)(C)C.[K+],P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,CCCC#N,0.057,105,6.78,Potassium pivalate,PPh3,Butyornitrile -419,O=C([O-])C(C)(C)C.[K+],CC(C1=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=CC(C(C)C)=C1)C,CCCC#N,0.057,105,31.13,Potassium pivalate,XPhos,Butyornitrile -420,O=C([O-])C.[Cs+],CC(C)C1=CC(C(C)C)=C(C(C(C)C)=C1)C2=C(P(C3CCCCC3)C4CCCCC4)C(OC)=CC=C2OC,CCCC#N,0.057,105,45.11,Cesium acetate,BrettPhos,Butyornitrile -421,O=C([O-])C.[Cs+],CC(C)(C)P(C1=CC=CC=C1)C(C)(C)C,CCCC#N,0.057,105,0,Cesium acetate,Di-tert-butylphenylphosphine,Butyornitrile -422,O=C([O-])C.[Cs+],CN(C)C1=CC=CC(N(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C3=CC=CC=C3,CCCC#N,0.057,105,5.6,Cesium acetate,(t-Bu)PhCPhos,Butyornitrile -423,O=C([O-])C.[Cs+],P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,CCCC#N,0.057,105,1.13,Cesium acetate,Tricyclohexylphosphine,Butyornitrile -424,O=C([O-])C.[Cs+],P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,CCCC#N,0.057,105,9.16,Cesium acetate,PPh3,Butyornitrile -425,O=C([O-])C.[Cs+],CC(C1=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=CC(C(C)C)=C1)C,CCCC#N,0.057,105,72.89,Cesium acetate,XPhos,Butyornitrile -426,O=C([O-])C(C)(C)C.[Cs+],CC(C)C1=CC(C(C)C)=C(C(C(C)C)=C1)C2=C(P(C3CCCCC3)C4CCCCC4)C(OC)=CC=C2OC,CCCC#N,0.057,105,39.86,Cesium pivalate,BrettPhos,Butyornitrile -427,O=C([O-])C(C)(C)C.[Cs+],CC(C)(C)P(C1=CC=CC=C1)C(C)(C)C,CCCC#N,0.057,105,0,Cesium pivalate,Di-tert-butylphenylphosphine,Butyornitrile -428,O=C([O-])C(C)(C)C.[Cs+],CN(C)C1=CC=CC(N(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C3=CC=CC=C3,CCCC#N,0.057,105,5.06,Cesium pivalate,(t-Bu)PhCPhos,Butyornitrile -429,O=C([O-])C(C)(C)C.[Cs+],P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,CCCC#N,0.057,105,1.95,Cesium pivalate,Tricyclohexylphosphine,Butyornitrile -430,O=C([O-])C(C)(C)C.[Cs+],P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,CCCC#N,0.057,105,6.51,Cesium pivalate,PPh3,Butyornitrile -431,O=C([O-])C(C)(C)C.[Cs+],CC(C1=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=CC(C(C)C)=C1)C,CCCC#N,0.057,105,36.65,Cesium pivalate,XPhos,Butyornitrile +408,O=C([O-])C.[K+],CC(C)C1=CC(C(C)C)=C(C(C(C)C)=C1)C2=C(P(C3CCCCC3)C4CCCCC4)C(OC)=CC=C2OC,CCCC#N,0.057,105,6,Potassium acetate,BrettPhos,Butyronitrile +409,O=C([O-])C.[K+],CC(C)(C)P(C1=CC=CC=C1)C(C)(C)C,CCCC#N,0.057,105,0,Potassium acetate,Di-tert-butylphenylphosphine,Butyronitrile +410,O=C([O-])C.[K+],CN(C)C1=CC=CC(N(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C3=CC=CC=C3,CCCC#N,0.057,105,6.57,Potassium acetate,(t-Bu)PhCPhos,Butyronitrile +411,O=C([O-])C.[K+],P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,CCCC#N,0.057,105,0,Potassium acetate,Tricyclohexylphosphine,Butyronitrile +412,O=C([O-])C.[K+],P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,CCCC#N,0.057,105,6.77,Potassium acetate,PPh3,Butyronitrile +413,O=C([O-])C.[K+],CC(C1=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=CC(C(C)C)=C1)C,CCCC#N,0.057,105,12.54,Potassium acetate,XPhos,Butyronitrile +414,O=C([O-])C(C)(C)C.[K+],CC(C)C1=CC(C(C)C)=C(C(C(C)C)=C1)C2=C(P(C3CCCCC3)C4CCCCC4)C(OC)=CC=C2OC,CCCC#N,0.057,105,29.14,Potassium pivalate,BrettPhos,Butyronitrile +415,O=C([O-])C(C)(C)C.[K+],CC(C)(C)P(C1=CC=CC=C1)C(C)(C)C,CCCC#N,0.057,105,0,Potassium pivalate,Di-tert-butylphenylphosphine,Butyronitrile +416,O=C([O-])C(C)(C)C.[K+],CN(C)C1=CC=CC(N(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C3=CC=CC=C3,CCCC#N,0.057,105,5.77,Potassium pivalate,(t-Bu)PhCPhos,Butyronitrile +417,O=C([O-])C(C)(C)C.[K+],P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,CCCC#N,0.057,105,0.85,Potassium pivalate,Tricyclohexylphosphine,Butyronitrile +418,O=C([O-])C(C)(C)C.[K+],P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,CCCC#N,0.057,105,6.78,Potassium pivalate,PPh3,Butyronitrile +419,O=C([O-])C(C)(C)C.[K+],CC(C1=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=CC(C(C)C)=C1)C,CCCC#N,0.057,105,31.13,Potassium pivalate,XPhos,Butyronitrile +420,O=C([O-])C.[Cs+],CC(C)C1=CC(C(C)C)=C(C(C(C)C)=C1)C2=C(P(C3CCCCC3)C4CCCCC4)C(OC)=CC=C2OC,CCCC#N,0.057,105,45.11,Cesium acetate,BrettPhos,Butyronitrile +421,O=C([O-])C.[Cs+],CC(C)(C)P(C1=CC=CC=C1)C(C)(C)C,CCCC#N,0.057,105,0,Cesium acetate,Di-tert-butylphenylphosphine,Butyronitrile +422,O=C([O-])C.[Cs+],CN(C)C1=CC=CC(N(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C3=CC=CC=C3,CCCC#N,0.057,105,5.6,Cesium acetate,(t-Bu)PhCPhos,Butyronitrile +423,O=C([O-])C.[Cs+],P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,CCCC#N,0.057,105,1.13,Cesium acetate,Tricyclohexylphosphine,Butyronitrile +424,O=C([O-])C.[Cs+],P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,CCCC#N,0.057,105,9.16,Cesium acetate,PPh3,Butyronitrile +425,O=C([O-])C.[Cs+],CC(C1=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=CC(C(C)C)=C1)C,CCCC#N,0.057,105,72.89,Cesium acetate,XPhos,Butyronitrile +426,O=C([O-])C(C)(C)C.[Cs+],CC(C)C1=CC(C(C)C)=C(C(C(C)C)=C1)C2=C(P(C3CCCCC3)C4CCCCC4)C(OC)=CC=C2OC,CCCC#N,0.057,105,39.86,Cesium pivalate,BrettPhos,Butyronitrile +427,O=C([O-])C(C)(C)C.[Cs+],CC(C)(C)P(C1=CC=CC=C1)C(C)(C)C,CCCC#N,0.057,105,0,Cesium pivalate,Di-tert-butylphenylphosphine,Butyronitrile +428,O=C([O-])C(C)(C)C.[Cs+],CN(C)C1=CC=CC(N(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C3=CC=CC=C3,CCCC#N,0.057,105,5.06,Cesium pivalate,(t-Bu)PhCPhos,Butyronitrile +429,O=C([O-])C(C)(C)C.[Cs+],P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,CCCC#N,0.057,105,1.95,Cesium pivalate,Tricyclohexylphosphine,Butyronitrile +430,O=C([O-])C(C)(C)C.[Cs+],P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,CCCC#N,0.057,105,6.51,Cesium pivalate,PPh3,Butyronitrile +431,O=C([O-])C(C)(C)C.[Cs+],CC(C1=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=CC(C(C)C)=C1)C,CCCC#N,0.057,105,36.65,Cesium pivalate,XPhos,Butyronitrile 432,O=C([O-])C.[K+],CC(C)C1=CC(C(C)C)=C(C(C(C)C)=C1)C2=C(P(C3CCCCC3)C4CCCCC4)C(OC)=CC=C2OC,CCCCOC(C)=O,0.057,105,16.39,Potassium acetate,BrettPhos,Butyl Ester 433,O=C([O-])C.[K+],CC(C)(C)P(C1=CC=CC=C1)C(C)(C)C,CCCCOC(C)=O,0.057,105,0,Potassium acetate,Di-tert-butylphenylphosphine,Butyl Ester 434,O=C([O-])C.[K+],CN(C)C1=CC=CC(N(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C3=CC=CC=C3,CCCCOC(C)=O,0.057,105,2.85,Potassium acetate,(t-Bu)PhCPhos,Butyl Ester @@ -503,30 +503,30 @@ 501,O=C([O-])C(C)(C)C.[Cs+],P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,CC(N(C)C)=O,0.057,120,26.22,Cesium pivalate,Tricyclohexylphosphine,DMAc 502,O=C([O-])C(C)(C)C.[Cs+],P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,CC(N(C)C)=O,0.057,120,84.64,Cesium pivalate,PPh3,DMAc 503,O=C([O-])C(C)(C)C.[Cs+],CC(C1=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=CC(C(C)C)=C1)C,CC(N(C)C)=O,0.057,120,38.48,Cesium pivalate,XPhos,DMAc -504,O=C([O-])C.[K+],CC(C)C1=CC(C(C)C)=C(C(C(C)C)=C1)C2=C(P(C3CCCCC3)C4CCCCC4)C(OC)=CC=C2OC,CCCC#N,0.057,120,17,Potassium acetate,BrettPhos,Butyornitrile -505,O=C([O-])C.[K+],CC(C)(C)P(C1=CC=CC=C1)C(C)(C)C,CCCC#N,0.057,120,0,Potassium acetate,Di-tert-butylphenylphosphine,Butyornitrile -506,O=C([O-])C.[K+],CN(C)C1=CC=CC(N(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C3=CC=CC=C3,CCCC#N,0.057,120,8.52,Potassium acetate,(t-Bu)PhCPhos,Butyornitrile -507,O=C([O-])C.[K+],P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,CCCC#N,0.057,120,0.89,Potassium acetate,Tricyclohexylphosphine,Butyornitrile -508,O=C([O-])C.[K+],P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,CCCC#N,0.057,120,11.5,Potassium acetate,PPh3,Butyornitrile -509,O=C([O-])C.[K+],CC(C1=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=CC(C(C)C)=C1)C,CCCC#N,0.057,120,43.22,Potassium acetate,XPhos,Butyornitrile -510,O=C([O-])C(C)(C)C.[K+],CC(C)C1=CC(C(C)C)=C(C(C(C)C)=C1)C2=C(P(C3CCCCC3)C4CCCCC4)C(OC)=CC=C2OC,CCCC#N,0.057,120,50.55,Potassium pivalate,BrettPhos,Butyornitrile -511,O=C([O-])C(C)(C)C.[K+],CC(C)(C)P(C1=CC=CC=C1)C(C)(C)C,CCCC#N,0.057,120,0,Potassium pivalate,Di-tert-butylphenylphosphine,Butyornitrile -512,O=C([O-])C(C)(C)C.[K+],CN(C)C1=CC=CC(N(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C3=CC=CC=C3,CCCC#N,0.057,120,6.2,Potassium pivalate,(t-Bu)PhCPhos,Butyornitrile -513,O=C([O-])C(C)(C)C.[K+],P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,CCCC#N,0.057,120,3.25,Potassium pivalate,Tricyclohexylphosphine,Butyornitrile -514,O=C([O-])C(C)(C)C.[K+],P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,CCCC#N,0.057,120,12.19,Potassium pivalate,PPh3,Butyornitrile -515,O=C([O-])C(C)(C)C.[K+],CC(C1=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=CC(C(C)C)=C1)C,CCCC#N,0.057,120,27.8,Potassium pivalate,XPhos,Butyornitrile -516,O=C([O-])C.[Cs+],CC(C)C1=CC(C(C)C)=C(C(C(C)C)=C1)C2=C(P(C3CCCCC3)C4CCCCC4)C(OC)=CC=C2OC,CCCC#N,0.057,120,54.26,Cesium acetate,BrettPhos,Butyornitrile -517,O=C([O-])C.[Cs+],CC(C)(C)P(C1=CC=CC=C1)C(C)(C)C,CCCC#N,0.057,120,0,Cesium acetate,Di-tert-butylphenylphosphine,Butyornitrile -518,O=C([O-])C.[Cs+],CN(C)C1=CC=CC(N(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C3=CC=CC=C3,CCCC#N,0.057,120,7.42,Cesium acetate,(t-Bu)PhCPhos,Butyornitrile -519,O=C([O-])C.[Cs+],P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,CCCC#N,0.057,120,3.04,Cesium acetate,Tricyclohexylphosphine,Butyornitrile -520,O=C([O-])C.[Cs+],P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,CCCC#N,0.057,120,11.19,Cesium acetate,PPh3,Butyornitrile -521,O=C([O-])C.[Cs+],CC(C1=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=CC(C(C)C)=C1)C,CCCC#N,0.057,120,72.21,Cesium acetate,XPhos,Butyornitrile -522,O=C([O-])C(C)(C)C.[Cs+],CC(C)C1=CC(C(C)C)=C(C(C(C)C)=C1)C2=C(P(C3CCCCC3)C4CCCCC4)C(OC)=CC=C2OC,CCCC#N,0.057,120,42.63,Cesium pivalate,BrettPhos,Butyornitrile -523,O=C([O-])C(C)(C)C.[Cs+],CC(C)(C)P(C1=CC=CC=C1)C(C)(C)C,CCCC#N,0.057,120,0,Cesium pivalate,Di-tert-butylphenylphosphine,Butyornitrile -524,O=C([O-])C(C)(C)C.[Cs+],CN(C)C1=CC=CC(N(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C3=CC=CC=C3,CCCC#N,0.057,120,5.24,Cesium pivalate,(t-Bu)PhCPhos,Butyornitrile -525,O=C([O-])C(C)(C)C.[Cs+],P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,CCCC#N,0.057,120,4.78,Cesium pivalate,Tricyclohexylphosphine,Butyornitrile -526,O=C([O-])C(C)(C)C.[Cs+],P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,CCCC#N,0.057,120,9.46,Cesium pivalate,PPh3,Butyornitrile -527,O=C([O-])C(C)(C)C.[Cs+],CC(C1=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=CC(C(C)C)=C1)C,CCCC#N,0.057,120,31.51,Cesium pivalate,XPhos,Butyornitrile +504,O=C([O-])C.[K+],CC(C)C1=CC(C(C)C)=C(C(C(C)C)=C1)C2=C(P(C3CCCCC3)C4CCCCC4)C(OC)=CC=C2OC,CCCC#N,0.057,120,17,Potassium acetate,BrettPhos,Butyronitrile +505,O=C([O-])C.[K+],CC(C)(C)P(C1=CC=CC=C1)C(C)(C)C,CCCC#N,0.057,120,0,Potassium acetate,Di-tert-butylphenylphosphine,Butyronitrile +506,O=C([O-])C.[K+],CN(C)C1=CC=CC(N(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C3=CC=CC=C3,CCCC#N,0.057,120,8.52,Potassium acetate,(t-Bu)PhCPhos,Butyronitrile +507,O=C([O-])C.[K+],P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,CCCC#N,0.057,120,0.89,Potassium acetate,Tricyclohexylphosphine,Butyronitrile +508,O=C([O-])C.[K+],P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,CCCC#N,0.057,120,11.5,Potassium acetate,PPh3,Butyronitrile +509,O=C([O-])C.[K+],CC(C1=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=CC(C(C)C)=C1)C,CCCC#N,0.057,120,43.22,Potassium acetate,XPhos,Butyronitrile +510,O=C([O-])C(C)(C)C.[K+],CC(C)C1=CC(C(C)C)=C(C(C(C)C)=C1)C2=C(P(C3CCCCC3)C4CCCCC4)C(OC)=CC=C2OC,CCCC#N,0.057,120,50.55,Potassium pivalate,BrettPhos,Butyronitrile +511,O=C([O-])C(C)(C)C.[K+],CC(C)(C)P(C1=CC=CC=C1)C(C)(C)C,CCCC#N,0.057,120,0,Potassium pivalate,Di-tert-butylphenylphosphine,Butyronitrile +512,O=C([O-])C(C)(C)C.[K+],CN(C)C1=CC=CC(N(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C3=CC=CC=C3,CCCC#N,0.057,120,6.2,Potassium pivalate,(t-Bu)PhCPhos,Butyronitrile +513,O=C([O-])C(C)(C)C.[K+],P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,CCCC#N,0.057,120,3.25,Potassium pivalate,Tricyclohexylphosphine,Butyronitrile +514,O=C([O-])C(C)(C)C.[K+],P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,CCCC#N,0.057,120,12.19,Potassium pivalate,PPh3,Butyronitrile +515,O=C([O-])C(C)(C)C.[K+],CC(C1=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=CC(C(C)C)=C1)C,CCCC#N,0.057,120,27.8,Potassium pivalate,XPhos,Butyronitrile +516,O=C([O-])C.[Cs+],CC(C)C1=CC(C(C)C)=C(C(C(C)C)=C1)C2=C(P(C3CCCCC3)C4CCCCC4)C(OC)=CC=C2OC,CCCC#N,0.057,120,54.26,Cesium acetate,BrettPhos,Butyronitrile +517,O=C([O-])C.[Cs+],CC(C)(C)P(C1=CC=CC=C1)C(C)(C)C,CCCC#N,0.057,120,0,Cesium acetate,Di-tert-butylphenylphosphine,Butyronitrile +518,O=C([O-])C.[Cs+],CN(C)C1=CC=CC(N(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C3=CC=CC=C3,CCCC#N,0.057,120,7.42,Cesium acetate,(t-Bu)PhCPhos,Butyronitrile +519,O=C([O-])C.[Cs+],P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,CCCC#N,0.057,120,3.04,Cesium acetate,Tricyclohexylphosphine,Butyronitrile +520,O=C([O-])C.[Cs+],P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,CCCC#N,0.057,120,11.19,Cesium acetate,PPh3,Butyronitrile +521,O=C([O-])C.[Cs+],CC(C1=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=CC(C(C)C)=C1)C,CCCC#N,0.057,120,72.21,Cesium acetate,XPhos,Butyronitrile +522,O=C([O-])C(C)(C)C.[Cs+],CC(C)C1=CC(C(C)C)=C(C(C(C)C)=C1)C2=C(P(C3CCCCC3)C4CCCCC4)C(OC)=CC=C2OC,CCCC#N,0.057,120,42.63,Cesium pivalate,BrettPhos,Butyronitrile +523,O=C([O-])C(C)(C)C.[Cs+],CC(C)(C)P(C1=CC=CC=C1)C(C)(C)C,CCCC#N,0.057,120,0,Cesium pivalate,Di-tert-butylphenylphosphine,Butyronitrile +524,O=C([O-])C(C)(C)C.[Cs+],CN(C)C1=CC=CC(N(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C3=CC=CC=C3,CCCC#N,0.057,120,5.24,Cesium pivalate,(t-Bu)PhCPhos,Butyronitrile +525,O=C([O-])C(C)(C)C.[Cs+],P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,CCCC#N,0.057,120,4.78,Cesium pivalate,Tricyclohexylphosphine,Butyronitrile +526,O=C([O-])C(C)(C)C.[Cs+],P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,CCCC#N,0.057,120,9.46,Cesium pivalate,PPh3,Butyronitrile +527,O=C([O-])C(C)(C)C.[Cs+],CC(C1=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=CC(C(C)C)=C1)C,CCCC#N,0.057,120,31.51,Cesium pivalate,XPhos,Butyronitrile 528,O=C([O-])C.[K+],CC(C)C1=CC(C(C)C)=C(C(C(C)C)=C1)C2=C(P(C3CCCCC3)C4CCCCC4)C(OC)=CC=C2OC,CCCCOC(C)=O,0.057,120,27.16,Potassium acetate,BrettPhos,Butyl Ester 529,O=C([O-])C.[K+],CC(C)(C)P(C1=CC=CC=C1)C(C)(C)C,CCCCOC(C)=O,0.057,120,0,Potassium acetate,Di-tert-butylphenylphosphine,Butyl Ester 530,O=C([O-])C.[K+],CN(C)C1=CC=CC(N(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C3=CC=CC=C3,CCCCOC(C)=O,0.057,120,6.22,Potassium acetate,(t-Bu)PhCPhos,Butyl Ester @@ -599,30 +599,30 @@ 597,O=C([O-])C(C)(C)C.[Cs+],P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,CC(N(C)C)=O,0.153,90,2.53,Cesium pivalate,Tricyclohexylphosphine,DMAc 598,O=C([O-])C(C)(C)C.[Cs+],P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,CC(N(C)C)=O,0.153,90,28.53,Cesium pivalate,PPh3,DMAc 599,O=C([O-])C(C)(C)C.[Cs+],CC(C1=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=CC(C(C)C)=C1)C,CC(N(C)C)=O,0.153,90,27.79,Cesium pivalate,XPhos,DMAc -600,O=C([O-])C.[K+],CC(C)C1=CC(C(C)C)=C(C(C(C)C)=C1)C2=C(P(C3CCCCC3)C4CCCCC4)C(OC)=CC=C2OC,CCCC#N,0.153,90,12.07,Potassium acetate,BrettPhos,Butyornitrile -601,O=C([O-])C.[K+],CC(C)(C)P(C1=CC=CC=C1)C(C)(C)C,CCCC#N,0.153,90,0,Potassium acetate,Di-tert-butylphenylphosphine,Butyornitrile -602,O=C([O-])C.[K+],CN(C)C1=CC=CC(N(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C3=CC=CC=C3,CCCC#N,0.153,90,4.97,Potassium acetate,(t-Bu)PhCPhos,Butyornitrile -603,O=C([O-])C.[K+],P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,CCCC#N,0.153,90,0,Potassium acetate,Tricyclohexylphosphine,Butyornitrile -604,O=C([O-])C.[K+],P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,CCCC#N,0.153,90,2.66,Potassium acetate,PPh3,Butyornitrile -605,O=C([O-])C.[K+],CC(C1=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=CC(C(C)C)=C1)C,CCCC#N,0.153,90,32.5,Potassium acetate,XPhos,Butyornitrile -606,O=C([O-])C(C)(C)C.[K+],CC(C)C1=CC(C(C)C)=C(C(C(C)C)=C1)C2=C(P(C3CCCCC3)C4CCCCC4)C(OC)=CC=C2OC,CCCC#N,0.153,90,13.31,Potassium pivalate,BrettPhos,Butyornitrile -607,O=C([O-])C(C)(C)C.[K+],CC(C)(C)P(C1=CC=CC=C1)C(C)(C)C,CCCC#N,0.153,90,0,Potassium pivalate,Di-tert-butylphenylphosphine,Butyornitrile -608,O=C([O-])C(C)(C)C.[K+],CN(C)C1=CC=CC(N(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C3=CC=CC=C3,CCCC#N,0.153,90,5.65,Potassium pivalate,(t-Bu)PhCPhos,Butyornitrile -609,O=C([O-])C(C)(C)C.[K+],P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,CCCC#N,0.153,90,0,Potassium pivalate,Tricyclohexylphosphine,Butyornitrile -610,O=C([O-])C(C)(C)C.[K+],P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,CCCC#N,0.153,90,0.85,Potassium pivalate,PPh3,Butyornitrile -611,O=C([O-])C(C)(C)C.[K+],CC(C1=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=CC(C(C)C)=C1)C,CCCC#N,0.153,90,33.95,Potassium pivalate,XPhos,Butyornitrile -612,O=C([O-])C.[Cs+],CC(C)C1=CC(C(C)C)=C(C(C(C)C)=C1)C2=C(P(C3CCCCC3)C4CCCCC4)C(OC)=CC=C2OC,CCCC#N,0.153,90,28.02,Cesium acetate,BrettPhos,Butyornitrile -613,O=C([O-])C.[Cs+],CC(C)(C)P(C1=CC=CC=C1)C(C)(C)C,CCCC#N,0.153,90,0,Cesium acetate,Di-tert-butylphenylphosphine,Butyornitrile -614,O=C([O-])C.[Cs+],CN(C)C1=CC=CC(N(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C3=CC=CC=C3,CCCC#N,0.153,90,0,Cesium acetate,(t-Bu)PhCPhos,Butyornitrile -615,O=C([O-])C.[Cs+],P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,CCCC#N,0.153,90,0,Cesium acetate,Tricyclohexylphosphine,Butyornitrile -616,O=C([O-])C.[Cs+],P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,CCCC#N,0.153,90,0,Cesium acetate,PPh3,Butyornitrile -617,O=C([O-])C.[Cs+],CC(C1=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=CC(C(C)C)=C1)C,CCCC#N,0.153,90,0,Cesium acetate,XPhos,Butyornitrile -618,O=C([O-])C(C)(C)C.[Cs+],CC(C)C1=CC(C(C)C)=C(C(C(C)C)=C1)C2=C(P(C3CCCCC3)C4CCCCC4)C(OC)=CC=C2OC,CCCC#N,0.153,90,54.55,Cesium pivalate,BrettPhos,Butyornitrile -619,O=C([O-])C(C)(C)C.[Cs+],CC(C)(C)P(C1=CC=CC=C1)C(C)(C)C,CCCC#N,0.153,90,0,Cesium pivalate,Di-tert-butylphenylphosphine,Butyornitrile -620,O=C([O-])C(C)(C)C.[Cs+],CN(C)C1=CC=CC(N(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C3=CC=CC=C3,CCCC#N,0.153,90,8.95,Cesium pivalate,(t-Bu)PhCPhos,Butyornitrile -621,O=C([O-])C(C)(C)C.[Cs+],P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,CCCC#N,0.153,90,0,Cesium pivalate,Tricyclohexylphosphine,Butyornitrile -622,O=C([O-])C(C)(C)C.[Cs+],P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,CCCC#N,0.153,90,2.53,Cesium pivalate,PPh3,Butyornitrile -623,O=C([O-])C(C)(C)C.[Cs+],CC(C1=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=CC(C(C)C)=C1)C,CCCC#N,0.153,90,75.4,Cesium pivalate,XPhos,Butyornitrile +600,O=C([O-])C.[K+],CC(C)C1=CC(C(C)C)=C(C(C(C)C)=C1)C2=C(P(C3CCCCC3)C4CCCCC4)C(OC)=CC=C2OC,CCCC#N,0.153,90,12.07,Potassium acetate,BrettPhos,Butyronitrile +601,O=C([O-])C.[K+],CC(C)(C)P(C1=CC=CC=C1)C(C)(C)C,CCCC#N,0.153,90,0,Potassium acetate,Di-tert-butylphenylphosphine,Butyronitrile +602,O=C([O-])C.[K+],CN(C)C1=CC=CC(N(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C3=CC=CC=C3,CCCC#N,0.153,90,4.97,Potassium acetate,(t-Bu)PhCPhos,Butyronitrile +603,O=C([O-])C.[K+],P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,CCCC#N,0.153,90,0,Potassium acetate,Tricyclohexylphosphine,Butyronitrile +604,O=C([O-])C.[K+],P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,CCCC#N,0.153,90,2.66,Potassium acetate,PPh3,Butyronitrile +605,O=C([O-])C.[K+],CC(C1=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=CC(C(C)C)=C1)C,CCCC#N,0.153,90,32.5,Potassium acetate,XPhos,Butyronitrile +606,O=C([O-])C(C)(C)C.[K+],CC(C)C1=CC(C(C)C)=C(C(C(C)C)=C1)C2=C(P(C3CCCCC3)C4CCCCC4)C(OC)=CC=C2OC,CCCC#N,0.153,90,13.31,Potassium pivalate,BrettPhos,Butyronitrile +607,O=C([O-])C(C)(C)C.[K+],CC(C)(C)P(C1=CC=CC=C1)C(C)(C)C,CCCC#N,0.153,90,0,Potassium pivalate,Di-tert-butylphenylphosphine,Butyronitrile +608,O=C([O-])C(C)(C)C.[K+],CN(C)C1=CC=CC(N(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C3=CC=CC=C3,CCCC#N,0.153,90,5.65,Potassium pivalate,(t-Bu)PhCPhos,Butyronitrile +609,O=C([O-])C(C)(C)C.[K+],P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,CCCC#N,0.153,90,0,Potassium pivalate,Tricyclohexylphosphine,Butyronitrile +610,O=C([O-])C(C)(C)C.[K+],P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,CCCC#N,0.153,90,0.85,Potassium pivalate,PPh3,Butyronitrile +611,O=C([O-])C(C)(C)C.[K+],CC(C1=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=CC(C(C)C)=C1)C,CCCC#N,0.153,90,33.95,Potassium pivalate,XPhos,Butyronitrile +612,O=C([O-])C.[Cs+],CC(C)C1=CC(C(C)C)=C(C(C(C)C)=C1)C2=C(P(C3CCCCC3)C4CCCCC4)C(OC)=CC=C2OC,CCCC#N,0.153,90,28.02,Cesium acetate,BrettPhos,Butyronitrile +613,O=C([O-])C.[Cs+],CC(C)(C)P(C1=CC=CC=C1)C(C)(C)C,CCCC#N,0.153,90,0,Cesium acetate,Di-tert-butylphenylphosphine,Butyronitrile +614,O=C([O-])C.[Cs+],CN(C)C1=CC=CC(N(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C3=CC=CC=C3,CCCC#N,0.153,90,0,Cesium acetate,(t-Bu)PhCPhos,Butyronitrile +615,O=C([O-])C.[Cs+],P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,CCCC#N,0.153,90,0,Cesium acetate,Tricyclohexylphosphine,Butyronitrile +616,O=C([O-])C.[Cs+],P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,CCCC#N,0.153,90,0,Cesium acetate,PPh3,Butyronitrile +617,O=C([O-])C.[Cs+],CC(C1=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=CC(C(C)C)=C1)C,CCCC#N,0.153,90,0,Cesium acetate,XPhos,Butyronitrile +618,O=C([O-])C(C)(C)C.[Cs+],CC(C)C1=CC(C(C)C)=C(C(C(C)C)=C1)C2=C(P(C3CCCCC3)C4CCCCC4)C(OC)=CC=C2OC,CCCC#N,0.153,90,54.55,Cesium pivalate,BrettPhos,Butyronitrile +619,O=C([O-])C(C)(C)C.[Cs+],CC(C)(C)P(C1=CC=CC=C1)C(C)(C)C,CCCC#N,0.153,90,0,Cesium pivalate,Di-tert-butylphenylphosphine,Butyronitrile +620,O=C([O-])C(C)(C)C.[Cs+],CN(C)C1=CC=CC(N(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C3=CC=CC=C3,CCCC#N,0.153,90,8.95,Cesium pivalate,(t-Bu)PhCPhos,Butyronitrile +621,O=C([O-])C(C)(C)C.[Cs+],P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,CCCC#N,0.153,90,0,Cesium pivalate,Tricyclohexylphosphine,Butyronitrile +622,O=C([O-])C(C)(C)C.[Cs+],P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,CCCC#N,0.153,90,2.53,Cesium pivalate,PPh3,Butyronitrile +623,O=C([O-])C(C)(C)C.[Cs+],CC(C1=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=CC(C(C)C)=C1)C,CCCC#N,0.153,90,75.4,Cesium pivalate,XPhos,Butyronitrile 624,O=C([O-])C.[K+],CC(C)C1=CC(C(C)C)=C(C(C(C)C)=C1)C2=C(P(C3CCCCC3)C4CCCCC4)C(OC)=CC=C2OC,CCCCOC(C)=O,0.153,90,15.36,Potassium acetate,BrettPhos,Butyl Ester 625,O=C([O-])C.[K+],CC(C)(C)P(C1=CC=CC=C1)C(C)(C)C,CCCCOC(C)=O,0.153,90,0,Potassium acetate,Di-tert-butylphenylphosphine,Butyl Ester 626,O=C([O-])C.[K+],CN(C)C1=CC=CC(N(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C3=CC=CC=C3,CCCCOC(C)=O,0.153,90,3.68,Potassium acetate,(t-Bu)PhCPhos,Butyl Ester @@ -695,30 +695,30 @@ 693,O=C([O-])C(C)(C)C.[Cs+],P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,CC(N(C)C)=O,0.153,105,9.07,Cesium pivalate,Tricyclohexylphosphine,DMAc 694,O=C([O-])C(C)(C)C.[Cs+],P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,CC(N(C)C)=O,0.153,105,45.28,Cesium pivalate,PPh3,DMAc 695,O=C([O-])C(C)(C)C.[Cs+],CC(C1=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=CC(C(C)C)=C1)C,CC(N(C)C)=O,0.153,105,40.06,Cesium pivalate,XPhos,DMAc -696,O=C([O-])C.[K+],CC(C)C1=CC(C(C)C)=C(C(C(C)C)=C1)C2=C(P(C3CCCCC3)C4CCCCC4)C(OC)=CC=C2OC,CCCC#N,0.153,105,22.3,Potassium acetate,BrettPhos,Butyornitrile -697,O=C([O-])C.[K+],CC(C)(C)P(C1=CC=CC=C1)C(C)(C)C,CCCC#N,0.153,105,0,Potassium acetate,Di-tert-butylphenylphosphine,Butyornitrile -698,O=C([O-])C.[K+],CN(C)C1=CC=CC(N(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C3=CC=CC=C3,CCCC#N,0.153,105,6.88,Potassium acetate,(t-Bu)PhCPhos,Butyornitrile -699,O=C([O-])C.[K+],P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,CCCC#N,0.153,105,0,Potassium acetate,Tricyclohexylphosphine,Butyornitrile -700,O=C([O-])C.[K+],P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,CCCC#N,0.153,105,6.67,Potassium acetate,PPh3,Butyornitrile -701,O=C([O-])C.[K+],CC(C1=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=CC(C(C)C)=C1)C,CCCC#N,0.153,105,75.39,Potassium acetate,XPhos,Butyornitrile -702,O=C([O-])C(C)(C)C.[K+],CC(C)C1=CC(C(C)C)=C(C(C(C)C)=C1)C2=C(P(C3CCCCC3)C4CCCCC4)C(OC)=CC=C2OC,CCCC#N,0.153,105,58.95,Potassium pivalate,BrettPhos,Butyornitrile -703,O=C([O-])C(C)(C)C.[K+],CC(C)(C)P(C1=CC=CC=C1)C(C)(C)C,CCCC#N,0.153,105,0,Potassium pivalate,Di-tert-butylphenylphosphine,Butyornitrile -704,O=C([O-])C(C)(C)C.[K+],CN(C)C1=CC=CC(N(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C3=CC=CC=C3,CCCC#N,0.153,105,10.05,Potassium pivalate,(t-Bu)PhCPhos,Butyornitrile -705,O=C([O-])C(C)(C)C.[K+],P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,CCCC#N,0.153,105,1.37,Potassium pivalate,Tricyclohexylphosphine,Butyornitrile -706,O=C([O-])C(C)(C)C.[K+],P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,CCCC#N,0.153,105,7.88,Potassium pivalate,PPh3,Butyornitrile -707,O=C([O-])C(C)(C)C.[K+],CC(C1=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=CC(C(C)C)=C1)C,CCCC#N,0.153,105,73.33,Potassium pivalate,XPhos,Butyornitrile -708,O=C([O-])C.[Cs+],CC(C)C1=CC(C(C)C)=C(C(C(C)C)=C1)C2=C(P(C3CCCCC3)C4CCCCC4)C(OC)=CC=C2OC,CCCC#N,0.153,105,73.08,Cesium acetate,BrettPhos,Butyornitrile -709,O=C([O-])C.[Cs+],CC(C)(C)P(C1=CC=CC=C1)C(C)(C)C,CCCC#N,0.153,105,0,Cesium acetate,Di-tert-butylphenylphosphine,Butyornitrile -710,O=C([O-])C.[Cs+],CN(C)C1=CC=CC(N(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C3=CC=CC=C3,CCCC#N,0.153,105,6.4,Cesium acetate,(t-Bu)PhCPhos,Butyornitrile -711,O=C([O-])C.[Cs+],P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,CCCC#N,0.153,105,2.15,Cesium acetate,Tricyclohexylphosphine,Butyornitrile -712,O=C([O-])C.[Cs+],P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,CCCC#N,0.153,105,5.55,Cesium acetate,PPh3,Butyornitrile -713,O=C([O-])C.[Cs+],CC(C1=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=CC(C(C)C)=C1)C,CCCC#N,0.153,105,84.62,Cesium acetate,XPhos,Butyornitrile -714,O=C([O-])C(C)(C)C.[Cs+],CC(C)C1=CC(C(C)C)=C(C(C(C)C)=C1)C2=C(P(C3CCCCC3)C4CCCCC4)C(OC)=CC=C2OC,CCCC#N,0.153,105,56.5,Cesium pivalate,BrettPhos,Butyornitrile -715,O=C([O-])C(C)(C)C.[Cs+],CC(C)(C)P(C1=CC=CC=C1)C(C)(C)C,CCCC#N,0.153,105,0,Cesium pivalate,Di-tert-butylphenylphosphine,Butyornitrile -716,O=C([O-])C(C)(C)C.[Cs+],CN(C)C1=CC=CC(N(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C3=CC=CC=C3,CCCC#N,0.153,105,8.84,Cesium pivalate,(t-Bu)PhCPhos,Butyornitrile -717,O=C([O-])C(C)(C)C.[Cs+],P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,CCCC#N,0.153,105,2.01,Cesium pivalate,Tricyclohexylphosphine,Butyornitrile -718,O=C([O-])C(C)(C)C.[Cs+],P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,CCCC#N,0.153,105,4.1,Cesium pivalate,PPh3,Butyornitrile -719,O=C([O-])C(C)(C)C.[Cs+],CC(C1=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=CC(C(C)C)=C1)C,CCCC#N,0.153,105,79.76,Cesium pivalate,XPhos,Butyornitrile +696,O=C([O-])C.[K+],CC(C)C1=CC(C(C)C)=C(C(C(C)C)=C1)C2=C(P(C3CCCCC3)C4CCCCC4)C(OC)=CC=C2OC,CCCC#N,0.153,105,22.3,Potassium acetate,BrettPhos,Butyronitrile +697,O=C([O-])C.[K+],CC(C)(C)P(C1=CC=CC=C1)C(C)(C)C,CCCC#N,0.153,105,0,Potassium acetate,Di-tert-butylphenylphosphine,Butyronitrile +698,O=C([O-])C.[K+],CN(C)C1=CC=CC(N(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C3=CC=CC=C3,CCCC#N,0.153,105,6.88,Potassium acetate,(t-Bu)PhCPhos,Butyronitrile +699,O=C([O-])C.[K+],P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,CCCC#N,0.153,105,0,Potassium acetate,Tricyclohexylphosphine,Butyronitrile +700,O=C([O-])C.[K+],P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,CCCC#N,0.153,105,6.67,Potassium acetate,PPh3,Butyronitrile +701,O=C([O-])C.[K+],CC(C1=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=CC(C(C)C)=C1)C,CCCC#N,0.153,105,75.39,Potassium acetate,XPhos,Butyronitrile +702,O=C([O-])C(C)(C)C.[K+],CC(C)C1=CC(C(C)C)=C(C(C(C)C)=C1)C2=C(P(C3CCCCC3)C4CCCCC4)C(OC)=CC=C2OC,CCCC#N,0.153,105,58.95,Potassium pivalate,BrettPhos,Butyronitrile +703,O=C([O-])C(C)(C)C.[K+],CC(C)(C)P(C1=CC=CC=C1)C(C)(C)C,CCCC#N,0.153,105,0,Potassium pivalate,Di-tert-butylphenylphosphine,Butyronitrile +704,O=C([O-])C(C)(C)C.[K+],CN(C)C1=CC=CC(N(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C3=CC=CC=C3,CCCC#N,0.153,105,10.05,Potassium pivalate,(t-Bu)PhCPhos,Butyronitrile +705,O=C([O-])C(C)(C)C.[K+],P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,CCCC#N,0.153,105,1.37,Potassium pivalate,Tricyclohexylphosphine,Butyronitrile +706,O=C([O-])C(C)(C)C.[K+],P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,CCCC#N,0.153,105,7.88,Potassium pivalate,PPh3,Butyronitrile +707,O=C([O-])C(C)(C)C.[K+],CC(C1=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=CC(C(C)C)=C1)C,CCCC#N,0.153,105,73.33,Potassium pivalate,XPhos,Butyronitrile +708,O=C([O-])C.[Cs+],CC(C)C1=CC(C(C)C)=C(C(C(C)C)=C1)C2=C(P(C3CCCCC3)C4CCCCC4)C(OC)=CC=C2OC,CCCC#N,0.153,105,73.08,Cesium acetate,BrettPhos,Butyronitrile +709,O=C([O-])C.[Cs+],CC(C)(C)P(C1=CC=CC=C1)C(C)(C)C,CCCC#N,0.153,105,0,Cesium acetate,Di-tert-butylphenylphosphine,Butyronitrile +710,O=C([O-])C.[Cs+],CN(C)C1=CC=CC(N(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C3=CC=CC=C3,CCCC#N,0.153,105,6.4,Cesium acetate,(t-Bu)PhCPhos,Butyronitrile +711,O=C([O-])C.[Cs+],P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,CCCC#N,0.153,105,2.15,Cesium acetate,Tricyclohexylphosphine,Butyronitrile +712,O=C([O-])C.[Cs+],P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,CCCC#N,0.153,105,5.55,Cesium acetate,PPh3,Butyronitrile +713,O=C([O-])C.[Cs+],CC(C1=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=CC(C(C)C)=C1)C,CCCC#N,0.153,105,84.62,Cesium acetate,XPhos,Butyronitrile +714,O=C([O-])C(C)(C)C.[Cs+],CC(C)C1=CC(C(C)C)=C(C(C(C)C)=C1)C2=C(P(C3CCCCC3)C4CCCCC4)C(OC)=CC=C2OC,CCCC#N,0.153,105,56.5,Cesium pivalate,BrettPhos,Butyronitrile +715,O=C([O-])C(C)(C)C.[Cs+],CC(C)(C)P(C1=CC=CC=C1)C(C)(C)C,CCCC#N,0.153,105,0,Cesium pivalate,Di-tert-butylphenylphosphine,Butyronitrile +716,O=C([O-])C(C)(C)C.[Cs+],CN(C)C1=CC=CC(N(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C3=CC=CC=C3,CCCC#N,0.153,105,8.84,Cesium pivalate,(t-Bu)PhCPhos,Butyronitrile +717,O=C([O-])C(C)(C)C.[Cs+],P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,CCCC#N,0.153,105,2.01,Cesium pivalate,Tricyclohexylphosphine,Butyronitrile +718,O=C([O-])C(C)(C)C.[Cs+],P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,CCCC#N,0.153,105,4.1,Cesium pivalate,PPh3,Butyronitrile +719,O=C([O-])C(C)(C)C.[Cs+],CC(C1=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=CC(C(C)C)=C1)C,CCCC#N,0.153,105,79.76,Cesium pivalate,XPhos,Butyronitrile 720,O=C([O-])C.[K+],CC(C)C1=CC(C(C)C)=C(C(C(C)C)=C1)C2=C(P(C3CCCCC3)C4CCCCC4)C(OC)=CC=C2OC,CCCCOC(C)=O,0.153,105,17.26,Potassium acetate,BrettPhos,Butyl Ester 721,O=C([O-])C.[K+],CC(C)(C)P(C1=CC=CC=C1)C(C)(C)C,CCCCOC(C)=O,0.153,105,0,Potassium acetate,Di-tert-butylphenylphosphine,Butyl Ester 722,O=C([O-])C.[K+],CN(C)C1=CC=CC(N(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C3=CC=CC=C3,CCCCOC(C)=O,0.153,105,0,Potassium acetate,(t-Bu)PhCPhos,Butyl Ester @@ -791,30 +791,30 @@ 789,O=C([O-])C(C)(C)C.[Cs+],P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,CC(N(C)C)=O,0.153,120,13.88,Cesium pivalate,Tricyclohexylphosphine,DMAc 790,O=C([O-])C(C)(C)C.[Cs+],P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,CC(N(C)C)=O,0.153,120,58.4,Cesium pivalate,PPh3,DMAc 791,O=C([O-])C(C)(C)C.[Cs+],CC(C1=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=CC(C(C)C)=C1)C,CC(N(C)C)=O,0.153,120,48.34,Cesium pivalate,XPhos,DMAc -792,O=C([O-])C.[K+],CC(C)C1=CC(C(C)C)=C(C(C(C)C)=C1)C2=C(P(C3CCCCC3)C4CCCCC4)C(OC)=CC=C2OC,CCCC#N,0.153,120,25.77,Potassium acetate,BrettPhos,Butyornitrile -793,O=C([O-])C.[K+],CC(C)(C)P(C1=CC=CC=C1)C(C)(C)C,CCCC#N,0.153,120,0,Potassium acetate,Di-tert-butylphenylphosphine,Butyornitrile -794,O=C([O-])C.[K+],CN(C)C1=CC=CC(N(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C3=CC=CC=C3,CCCC#N,0.153,120,7.65,Potassium acetate,(t-Bu)PhCPhos,Butyornitrile -795,O=C([O-])C.[K+],P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,CCCC#N,0.153,120,0.74,Potassium acetate,Tricyclohexylphosphine,Butyornitrile -796,O=C([O-])C.[K+],P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,CCCC#N,0.153,120,12.34,Potassium acetate,PPh3,Butyornitrile -797,O=C([O-])C.[K+],CC(C1=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=CC(C(C)C)=C1)C,CCCC#N,0.153,120,78.6,Potassium acetate,XPhos,Butyornitrile -798,O=C([O-])C(C)(C)C.[K+],CC(C)C1=CC(C(C)C)=C(C(C(C)C)=C1)C2=C(P(C3CCCCC3)C4CCCCC4)C(OC)=CC=C2OC,CCCC#N,0.153,120,58.48,Potassium pivalate,BrettPhos,Butyornitrile -799,O=C([O-])C(C)(C)C.[K+],CC(C)(C)P(C1=CC=CC=C1)C(C)(C)C,CCCC#N,0.153,120,0,Potassium pivalate,Di-tert-butylphenylphosphine,Butyornitrile -800,O=C([O-])C(C)(C)C.[K+],CN(C)C1=CC=CC(N(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C3=CC=CC=C3,CCCC#N,0.153,120,9.61,Potassium pivalate,(t-Bu)PhCPhos,Butyornitrile -801,O=C([O-])C(C)(C)C.[K+],P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,CCCC#N,0.153,120,2.77,Potassium pivalate,Tricyclohexylphosphine,Butyornitrile -802,O=C([O-])C(C)(C)C.[K+],P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,CCCC#N,0.153,120,15.64,Potassium pivalate,PPh3,Butyornitrile -803,O=C([O-])C(C)(C)C.[K+],CC(C1=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=CC(C(C)C)=C1)C,CCCC#N,0.153,120,71.43,Potassium pivalate,XPhos,Butyornitrile -804,O=C([O-])C.[Cs+],CC(C)C1=CC(C(C)C)=C(C(C(C)C)=C1)C2=C(P(C3CCCCC3)C4CCCCC4)C(OC)=CC=C2OC,CCCC#N,0.153,120,69.03,Cesium acetate,BrettPhos,Butyornitrile -805,O=C([O-])C.[Cs+],CC(C)(C)P(C1=CC=CC=C1)C(C)(C)C,CCCC#N,0.153,120,0,Cesium acetate,Di-tert-butylphenylphosphine,Butyornitrile -806,O=C([O-])C.[Cs+],CN(C)C1=CC=CC(N(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C3=CC=CC=C3,CCCC#N,0.153,120,8.82,Cesium acetate,(t-Bu)PhCPhos,Butyornitrile -807,O=C([O-])C.[Cs+],P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,CCCC#N,0.153,120,1.89,Cesium acetate,Tricyclohexylphosphine,Butyornitrile -808,O=C([O-])C.[Cs+],P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,CCCC#N,0.153,120,19.64,Cesium acetate,PPh3,Butyornitrile -809,O=C([O-])C.[Cs+],CC(C1=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=CC(C(C)C)=C1)C,CCCC#N,0.153,120,77.01,Cesium acetate,XPhos,Butyornitrile -810,O=C([O-])C(C)(C)C.[Cs+],CC(C)C1=CC(C(C)C)=C(C(C(C)C)=C1)C2=C(P(C3CCCCC3)C4CCCCC4)C(OC)=CC=C2OC,CCCC#N,0.153,120,53.81,Cesium pivalate,BrettPhos,Butyornitrile -811,O=C([O-])C(C)(C)C.[Cs+],CC(C)(C)P(C1=CC=CC=C1)C(C)(C)C,CCCC#N,0.153,120,0,Cesium pivalate,Di-tert-butylphenylphosphine,Butyornitrile -812,O=C([O-])C(C)(C)C.[Cs+],CN(C)C1=CC=CC(N(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C3=CC=CC=C3,CCCC#N,0.153,120,7.54,Cesium pivalate,(t-Bu)PhCPhos,Butyornitrile -813,O=C([O-])C(C)(C)C.[Cs+],P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,CCCC#N,0.153,120,3.33,Cesium pivalate,Tricyclohexylphosphine,Butyornitrile -814,O=C([O-])C(C)(C)C.[Cs+],P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,CCCC#N,0.153,120,6.1,Cesium pivalate,PPh3,Butyornitrile -815,O=C([O-])C(C)(C)C.[Cs+],CC(C1=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=CC(C(C)C)=C1)C,CCCC#N,0.153,120,78.44,Cesium pivalate,XPhos,Butyornitrile +792,O=C([O-])C.[K+],CC(C)C1=CC(C(C)C)=C(C(C(C)C)=C1)C2=C(P(C3CCCCC3)C4CCCCC4)C(OC)=CC=C2OC,CCCC#N,0.153,120,25.77,Potassium acetate,BrettPhos,Butyronitrile +793,O=C([O-])C.[K+],CC(C)(C)P(C1=CC=CC=C1)C(C)(C)C,CCCC#N,0.153,120,0,Potassium acetate,Di-tert-butylphenylphosphine,Butyronitrile +794,O=C([O-])C.[K+],CN(C)C1=CC=CC(N(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C3=CC=CC=C3,CCCC#N,0.153,120,7.65,Potassium acetate,(t-Bu)PhCPhos,Butyronitrile +795,O=C([O-])C.[K+],P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,CCCC#N,0.153,120,0.74,Potassium acetate,Tricyclohexylphosphine,Butyronitrile +796,O=C([O-])C.[K+],P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,CCCC#N,0.153,120,12.34,Potassium acetate,PPh3,Butyronitrile +797,O=C([O-])C.[K+],CC(C1=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=CC(C(C)C)=C1)C,CCCC#N,0.153,120,78.6,Potassium acetate,XPhos,Butyronitrile +798,O=C([O-])C(C)(C)C.[K+],CC(C)C1=CC(C(C)C)=C(C(C(C)C)=C1)C2=C(P(C3CCCCC3)C4CCCCC4)C(OC)=CC=C2OC,CCCC#N,0.153,120,58.48,Potassium pivalate,BrettPhos,Butyronitrile +799,O=C([O-])C(C)(C)C.[K+],CC(C)(C)P(C1=CC=CC=C1)C(C)(C)C,CCCC#N,0.153,120,0,Potassium pivalate,Di-tert-butylphenylphosphine,Butyronitrile +800,O=C([O-])C(C)(C)C.[K+],CN(C)C1=CC=CC(N(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C3=CC=CC=C3,CCCC#N,0.153,120,9.61,Potassium pivalate,(t-Bu)PhCPhos,Butyronitrile +801,O=C([O-])C(C)(C)C.[K+],P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,CCCC#N,0.153,120,2.77,Potassium pivalate,Tricyclohexylphosphine,Butyronitrile +802,O=C([O-])C(C)(C)C.[K+],P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,CCCC#N,0.153,120,15.64,Potassium pivalate,PPh3,Butyronitrile +803,O=C([O-])C(C)(C)C.[K+],CC(C1=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=CC(C(C)C)=C1)C,CCCC#N,0.153,120,71.43,Potassium pivalate,XPhos,Butyronitrile +804,O=C([O-])C.[Cs+],CC(C)C1=CC(C(C)C)=C(C(C(C)C)=C1)C2=C(P(C3CCCCC3)C4CCCCC4)C(OC)=CC=C2OC,CCCC#N,0.153,120,69.03,Cesium acetate,BrettPhos,Butyronitrile +805,O=C([O-])C.[Cs+],CC(C)(C)P(C1=CC=CC=C1)C(C)(C)C,CCCC#N,0.153,120,0,Cesium acetate,Di-tert-butylphenylphosphine,Butyronitrile +806,O=C([O-])C.[Cs+],CN(C)C1=CC=CC(N(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C3=CC=CC=C3,CCCC#N,0.153,120,8.82,Cesium acetate,(t-Bu)PhCPhos,Butyronitrile +807,O=C([O-])C.[Cs+],P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,CCCC#N,0.153,120,1.89,Cesium acetate,Tricyclohexylphosphine,Butyronitrile +808,O=C([O-])C.[Cs+],P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,CCCC#N,0.153,120,19.64,Cesium acetate,PPh3,Butyronitrile +809,O=C([O-])C.[Cs+],CC(C1=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=CC(C(C)C)=C1)C,CCCC#N,0.153,120,77.01,Cesium acetate,XPhos,Butyronitrile +810,O=C([O-])C(C)(C)C.[Cs+],CC(C)C1=CC(C(C)C)=C(C(C(C)C)=C1)C2=C(P(C3CCCCC3)C4CCCCC4)C(OC)=CC=C2OC,CCCC#N,0.153,120,53.81,Cesium pivalate,BrettPhos,Butyronitrile +811,O=C([O-])C(C)(C)C.[Cs+],CC(C)(C)P(C1=CC=CC=C1)C(C)(C)C,CCCC#N,0.153,120,0,Cesium pivalate,Di-tert-butylphenylphosphine,Butyronitrile +812,O=C([O-])C(C)(C)C.[Cs+],CN(C)C1=CC=CC(N(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C3=CC=CC=C3,CCCC#N,0.153,120,7.54,Cesium pivalate,(t-Bu)PhCPhos,Butyronitrile +813,O=C([O-])C(C)(C)C.[Cs+],P(C1CCCCC1)(C2CCCCC2)C3CCCCC3,CCCC#N,0.153,120,3.33,Cesium pivalate,Tricyclohexylphosphine,Butyronitrile +814,O=C([O-])C(C)(C)C.[Cs+],P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,CCCC#N,0.153,120,6.1,Cesium pivalate,PPh3,Butyronitrile +815,O=C([O-])C(C)(C)C.[Cs+],CC(C1=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=CC(C(C)C)=C1)C,CCCC#N,0.153,120,78.44,Cesium pivalate,XPhos,Butyronitrile 816,O=C([O-])C.[K+],CC(C)C1=CC(C(C)C)=C(C(C(C)C)=C1)C2=C(P(C3CCCCC3)C4CCCCC4)C(OC)=CC=C2OC,CCCCOC(C)=O,0.153,120,18.26,Potassium acetate,BrettPhos,Butyl Ester 817,O=C([O-])C.[K+],CC(C)(C)P(C1=CC=CC=C1)C(C)(C)C,CCCCOC(C)=O,0.153,120,0,Potassium acetate,Di-tert-butylphenylphosphine,Butyl Ester 818,O=C([O-])C.[K+],CN(C)C1=CC=CC(N(C)C)=C1C2=CC=CC=C2P(C(C)(C)C)C3=CC=CC=C3,CCCCOC(C)=O,0.153,120,0,Potassium acetate,(t-Bu)PhCPhos,Butyl Ester @@ -887,30 +887,30 @@ 885,O=C([O-])C(C)(C)C.[Cs+],FC(F)(F)C1=CC(P(C2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C(OC)=CC=C2OC)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C(F)(F)F)=C1,CC(N(C)C)=O,0.1,90,1.26,Cesium pivalate,JackiePhos,DMAc 886,O=C([O-])C(C)(C)C.[Cs+],C[C@]1(O2)O[C@](C[C@]2(C)P3C4=CC=CC=C4)(C)O[C@]3(C)C1,CC(N(C)C)=O,0.1,90,75.28,Cesium pivalate,SCHEMBL15068049,DMAc 887,O=C([O-])C(C)(C)C.[Cs+],CP(C)C1=CC=CC=C1,CC(N(C)C)=O,0.1,90,0,Cesium pivalate,Me2PPh,DMAc -888,O=C([O-])C.[K+],P(C1=CC=CO1)(C2=CC=CO2)C3=CC=CO3,CCCC#N,0.1,90,2.55,Potassium acetate,P(2-furyl)3,Butyornitrile -889,O=C([O-])C.[K+],CP(C1=CC=CC=C1)C2=CC=CC=C2,CCCC#N,0.1,90,0,Potassium acetate,Methyldiphenylphosphine,Butyornitrile -890,O=C([O-])C.[K+],CC(OC1=C(P(C2CCCCC2)C3CCCCC3)C(OC(C)C)=CC=C1)C,CCCC#N,0.1,90,3.89,Potassium acetate,1268824-69-6,Butyornitrile -891,O=C([O-])C.[K+],FC(F)(F)C1=CC(P(C2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C(OC)=CC=C2OC)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C(F)(F)F)=C1,CCCC#N,0.1,90,19.97,Potassium acetate,JackiePhos,Butyornitrile -892,O=C([O-])C.[K+],C[C@]1(O2)O[C@](C[C@]2(C)P3C4=CC=CC=C4)(C)O[C@]3(C)C1,CCCC#N,0.1,90,16.04,Potassium acetate,SCHEMBL15068049,Butyornitrile -893,O=C([O-])C.[K+],CP(C)C1=CC=CC=C1,CCCC#N,0.1,90,0,Potassium acetate,Me2PPh,Butyornitrile -894,O=C([O-])C(C)(C)C.[K+],P(C1=CC=CO1)(C2=CC=CO2)C3=CC=CO3,CCCC#N,0.1,90,26.88,Potassium pivalate,P(2-furyl)3,Butyornitrile -895,O=C([O-])C(C)(C)C.[K+],CP(C1=CC=CC=C1)C2=CC=CC=C2,CCCC#N,0.1,90,0,Potassium pivalate,Methyldiphenylphosphine,Butyornitrile -896,O=C([O-])C(C)(C)C.[K+],CC(OC1=C(P(C2CCCCC2)C3CCCCC3)C(OC(C)C)=CC=C1)C,CCCC#N,0.1,90,0,Potassium pivalate,1268824-69-6,Butyornitrile -897,O=C([O-])C(C)(C)C.[K+],FC(F)(F)C1=CC(P(C2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C(OC)=CC=C2OC)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C(F)(F)F)=C1,CCCC#N,0.1,90,0,Potassium pivalate,JackiePhos,Butyornitrile -898,O=C([O-])C(C)(C)C.[K+],C[C@]1(O2)O[C@](C[C@]2(C)P3C4=CC=CC=C4)(C)O[C@]3(C)C1,CCCC#N,0.1,90,57.18,Potassium pivalate,SCHEMBL15068049,Butyornitrile -899,O=C([O-])C(C)(C)C.[K+],CP(C)C1=CC=CC=C1,CCCC#N,0.1,90,0,Potassium pivalate,Me2PPh,Butyornitrile -900,O=C([O-])C.[Cs+],P(C1=CC=CO1)(C2=CC=CO2)C3=CC=CO3,CCCC#N,0.1,90,26.28,Cesium acetate,P(2-furyl)3,Butyornitrile -901,O=C([O-])C.[Cs+],CP(C1=CC=CC=C1)C2=CC=CC=C2,CCCC#N,0.1,90,0,Cesium acetate,Methyldiphenylphosphine,Butyornitrile -902,O=C([O-])C.[Cs+],CC(OC1=C(P(C2CCCCC2)C3CCCCC3)C(OC(C)C)=CC=C1)C,CCCC#N,0.1,90,18.59,Cesium acetate,1268824-69-6,Butyornitrile -903,O=C([O-])C.[Cs+],FC(F)(F)C1=CC(P(C2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C(OC)=CC=C2OC)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C(F)(F)F)=C1,CCCC#N,0.1,90,32.14,Cesium acetate,JackiePhos,Butyornitrile -904,O=C([O-])C.[Cs+],C[C@]1(O2)O[C@](C[C@]2(C)P3C4=CC=CC=C4)(C)O[C@]3(C)C1,CCCC#N,0.1,90,57.95,Cesium acetate,SCHEMBL15068049,Butyornitrile -905,O=C([O-])C.[Cs+],CP(C)C1=CC=CC=C1,CCCC#N,0.1,90,0,Cesium acetate,Me2PPh,Butyornitrile -906,O=C([O-])C(C)(C)C.[Cs+],P(C1=CC=CO1)(C2=CC=CO2)C3=CC=CO3,CCCC#N,0.1,90,31.38,Cesium pivalate,P(2-furyl)3,Butyornitrile -907,O=C([O-])C(C)(C)C.[Cs+],CP(C1=CC=CC=C1)C2=CC=CC=C2,CCCC#N,0.1,90,0,Cesium pivalate,Methyldiphenylphosphine,Butyornitrile -908,O=C([O-])C(C)(C)C.[Cs+],CC(OC1=C(P(C2CCCCC2)C3CCCCC3)C(OC(C)C)=CC=C1)C,CCCC#N,0.1,90,24.25,Cesium pivalate,1268824-69-6,Butyornitrile -909,O=C([O-])C(C)(C)C.[Cs+],FC(F)(F)C1=CC(P(C2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C(OC)=CC=C2OC)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C(F)(F)F)=C1,CCCC#N,0.1,90,13.01,Cesium pivalate,JackiePhos,Butyornitrile -910,O=C([O-])C(C)(C)C.[Cs+],C[C@]1(O2)O[C@](C[C@]2(C)P3C4=CC=CC=C4)(C)O[C@]3(C)C1,CCCC#N,0.1,90,37.4,Cesium pivalate,SCHEMBL15068049,Butyornitrile -911,O=C([O-])C(C)(C)C.[Cs+],CP(C)C1=CC=CC=C1,CCCC#N,0.1,90,0,Cesium pivalate,Me2PPh,Butyornitrile +888,O=C([O-])C.[K+],P(C1=CC=CO1)(C2=CC=CO2)C3=CC=CO3,CCCC#N,0.1,90,2.55,Potassium acetate,P(2-furyl)3,Butyronitrile +889,O=C([O-])C.[K+],CP(C1=CC=CC=C1)C2=CC=CC=C2,CCCC#N,0.1,90,0,Potassium acetate,Methyldiphenylphosphine,Butyronitrile +890,O=C([O-])C.[K+],CC(OC1=C(P(C2CCCCC2)C3CCCCC3)C(OC(C)C)=CC=C1)C,CCCC#N,0.1,90,3.89,Potassium acetate,1268824-69-6,Butyronitrile +891,O=C([O-])C.[K+],FC(F)(F)C1=CC(P(C2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C(OC)=CC=C2OC)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C(F)(F)F)=C1,CCCC#N,0.1,90,19.97,Potassium acetate,JackiePhos,Butyronitrile +892,O=C([O-])C.[K+],C[C@]1(O2)O[C@](C[C@]2(C)P3C4=CC=CC=C4)(C)O[C@]3(C)C1,CCCC#N,0.1,90,16.04,Potassium acetate,SCHEMBL15068049,Butyronitrile +893,O=C([O-])C.[K+],CP(C)C1=CC=CC=C1,CCCC#N,0.1,90,0,Potassium acetate,Me2PPh,Butyronitrile +894,O=C([O-])C(C)(C)C.[K+],P(C1=CC=CO1)(C2=CC=CO2)C3=CC=CO3,CCCC#N,0.1,90,26.88,Potassium pivalate,P(2-furyl)3,Butyronitrile +895,O=C([O-])C(C)(C)C.[K+],CP(C1=CC=CC=C1)C2=CC=CC=C2,CCCC#N,0.1,90,0,Potassium pivalate,Methyldiphenylphosphine,Butyronitrile +896,O=C([O-])C(C)(C)C.[K+],CC(OC1=C(P(C2CCCCC2)C3CCCCC3)C(OC(C)C)=CC=C1)C,CCCC#N,0.1,90,0,Potassium pivalate,1268824-69-6,Butyronitrile +897,O=C([O-])C(C)(C)C.[K+],FC(F)(F)C1=CC(P(C2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C(OC)=CC=C2OC)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C(F)(F)F)=C1,CCCC#N,0.1,90,0,Potassium pivalate,JackiePhos,Butyronitrile +898,O=C([O-])C(C)(C)C.[K+],C[C@]1(O2)O[C@](C[C@]2(C)P3C4=CC=CC=C4)(C)O[C@]3(C)C1,CCCC#N,0.1,90,57.18,Potassium pivalate,SCHEMBL15068049,Butyronitrile +899,O=C([O-])C(C)(C)C.[K+],CP(C)C1=CC=CC=C1,CCCC#N,0.1,90,0,Potassium pivalate,Me2PPh,Butyronitrile +900,O=C([O-])C.[Cs+],P(C1=CC=CO1)(C2=CC=CO2)C3=CC=CO3,CCCC#N,0.1,90,26.28,Cesium acetate,P(2-furyl)3,Butyronitrile +901,O=C([O-])C.[Cs+],CP(C1=CC=CC=C1)C2=CC=CC=C2,CCCC#N,0.1,90,0,Cesium acetate,Methyldiphenylphosphine,Butyronitrile +902,O=C([O-])C.[Cs+],CC(OC1=C(P(C2CCCCC2)C3CCCCC3)C(OC(C)C)=CC=C1)C,CCCC#N,0.1,90,18.59,Cesium acetate,1268824-69-6,Butyronitrile +903,O=C([O-])C.[Cs+],FC(F)(F)C1=CC(P(C2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C(OC)=CC=C2OC)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C(F)(F)F)=C1,CCCC#N,0.1,90,32.14,Cesium acetate,JackiePhos,Butyronitrile +904,O=C([O-])C.[Cs+],C[C@]1(O2)O[C@](C[C@]2(C)P3C4=CC=CC=C4)(C)O[C@]3(C)C1,CCCC#N,0.1,90,57.95,Cesium acetate,SCHEMBL15068049,Butyronitrile +905,O=C([O-])C.[Cs+],CP(C)C1=CC=CC=C1,CCCC#N,0.1,90,0,Cesium acetate,Me2PPh,Butyronitrile +906,O=C([O-])C(C)(C)C.[Cs+],P(C1=CC=CO1)(C2=CC=CO2)C3=CC=CO3,CCCC#N,0.1,90,31.38,Cesium pivalate,P(2-furyl)3,Butyronitrile +907,O=C([O-])C(C)(C)C.[Cs+],CP(C1=CC=CC=C1)C2=CC=CC=C2,CCCC#N,0.1,90,0,Cesium pivalate,Methyldiphenylphosphine,Butyronitrile +908,O=C([O-])C(C)(C)C.[Cs+],CC(OC1=C(P(C2CCCCC2)C3CCCCC3)C(OC(C)C)=CC=C1)C,CCCC#N,0.1,90,24.25,Cesium pivalate,1268824-69-6,Butyronitrile +909,O=C([O-])C(C)(C)C.[Cs+],FC(F)(F)C1=CC(P(C2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C(OC)=CC=C2OC)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C(F)(F)F)=C1,CCCC#N,0.1,90,13.01,Cesium pivalate,JackiePhos,Butyronitrile +910,O=C([O-])C(C)(C)C.[Cs+],C[C@]1(O2)O[C@](C[C@]2(C)P3C4=CC=CC=C4)(C)O[C@]3(C)C1,CCCC#N,0.1,90,37.4,Cesium pivalate,SCHEMBL15068049,Butyronitrile +911,O=C([O-])C(C)(C)C.[Cs+],CP(C)C1=CC=CC=C1,CCCC#N,0.1,90,0,Cesium pivalate,Me2PPh,Butyronitrile 912,O=C([O-])C.[K+],P(C1=CC=CO1)(C2=CC=CO2)C3=CC=CO3,CCCCOC(C)=O,0.1,90,5.5,Potassium acetate,P(2-furyl)3,Butyl Ester 913,O=C([O-])C.[K+],CP(C1=CC=CC=C1)C2=CC=CC=C2,CCCCOC(C)=O,0.1,90,0,Potassium acetate,Methyldiphenylphosphine,Butyl Ester 914,O=C([O-])C.[K+],CC(OC1=C(P(C2CCCCC2)C3CCCCC3)C(OC(C)C)=CC=C1)C,CCCCOC(C)=O,0.1,90,0.79,Potassium acetate,1268824-69-6,Butyl Ester @@ -983,30 +983,30 @@ 981,O=C([O-])C(C)(C)C.[Cs+],FC(F)(F)C1=CC(P(C2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C(OC)=CC=C2OC)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C(F)(F)F)=C1,CC(N(C)C)=O,0.1,105,0,Cesium pivalate,JackiePhos,DMAc 982,O=C([O-])C(C)(C)C.[Cs+],C[C@]1(O2)O[C@](C[C@]2(C)P3C4=CC=CC=C4)(C)O[C@]3(C)C1,CC(N(C)C)=O,0.1,105,91.11,Cesium pivalate,SCHEMBL15068049,DMAc 983,O=C([O-])C(C)(C)C.[Cs+],CP(C)C1=CC=CC=C1,CC(N(C)C)=O,0.1,105,0,Cesium pivalate,Me2PPh,DMAc -984,O=C([O-])C.[K+],P(C1=CC=CO1)(C2=CC=CO2)C3=CC=CO3,CCCC#N,0.1,105,9.1,Potassium acetate,P(2-furyl)3,Butyornitrile -985,O=C([O-])C.[K+],CP(C1=CC=CC=C1)C2=CC=CC=C2,CCCC#N,0.1,105,0,Potassium acetate,Methyldiphenylphosphine,Butyornitrile -986,O=C([O-])C.[K+],CC(OC1=C(P(C2CCCCC2)C3CCCCC3)C(OC(C)C)=CC=C1)C,CCCC#N,0.1,105,14.36,Potassium acetate,1268824-69-6,Butyornitrile -987,O=C([O-])C.[K+],FC(F)(F)C1=CC(P(C2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C(OC)=CC=C2OC)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C(F)(F)F)=C1,CCCC#N,0.1,105,19.82,Potassium acetate,JackiePhos,Butyornitrile -988,O=C([O-])C.[K+],C[C@]1(O2)O[C@](C[C@]2(C)P3C4=CC=CC=C4)(C)O[C@]3(C)C1,CCCC#N,0.1,105,54.67,Potassium acetate,SCHEMBL15068049,Butyornitrile -989,O=C([O-])C.[K+],CP(C)C1=CC=CC=C1,CCCC#N,0.1,105,0,Potassium acetate,Me2PPh,Butyornitrile -990,O=C([O-])C(C)(C)C.[K+],P(C1=CC=CO1)(C2=CC=CO2)C3=CC=CO3,CCCC#N,0.1,105,46.99,Potassium pivalate,P(2-furyl)3,Butyornitrile -991,O=C([O-])C(C)(C)C.[K+],CP(C1=CC=CC=C1)C2=CC=CC=C2,CCCC#N,0.1,105,0,Potassium pivalate,Methyldiphenylphosphine,Butyornitrile -992,O=C([O-])C(C)(C)C.[K+],CC(OC1=C(P(C2CCCCC2)C3CCCCC3)C(OC(C)C)=CC=C1)C,CCCC#N,0.1,105,43.52,Potassium pivalate,1268824-69-6,Butyornitrile -993,O=C([O-])C(C)(C)C.[K+],FC(F)(F)C1=CC(P(C2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C(OC)=CC=C2OC)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C(F)(F)F)=C1,CCCC#N,0.1,105,16.82,Potassium pivalate,JackiePhos,Butyornitrile -994,O=C([O-])C(C)(C)C.[K+],C[C@]1(O2)O[C@](C[C@]2(C)P3C4=CC=CC=C4)(C)O[C@]3(C)C1,CCCC#N,0.1,105,76.68,Potassium pivalate,SCHEMBL15068049,Butyornitrile -995,O=C([O-])C(C)(C)C.[K+],CP(C)C1=CC=CC=C1,CCCC#N,0.1,105,0,Potassium pivalate,Me2PPh,Butyornitrile -996,O=C([O-])C.[Cs+],P(C1=CC=CO1)(C2=CC=CO2)C3=CC=CO3,CCCC#N,0.1,105,16.19,Cesium acetate,P(2-furyl)3,Butyornitrile -997,O=C([O-])C.[Cs+],CP(C1=CC=CC=C1)C2=CC=CC=C2,CCCC#N,0.1,105,0,Cesium acetate,Methyldiphenylphosphine,Butyornitrile -998,O=C([O-])C.[Cs+],CC(OC1=C(P(C2CCCCC2)C3CCCCC3)C(OC(C)C)=CC=C1)C,CCCC#N,0.1,105,33.34,Cesium acetate,1268824-69-6,Butyornitrile -999,O=C([O-])C.[Cs+],FC(F)(F)C1=CC(P(C2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C(OC)=CC=C2OC)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C(F)(F)F)=C1,CCCC#N,0.1,105,26.69,Cesium acetate,JackiePhos,Butyornitrile -1000,O=C([O-])C.[Cs+],C[C@]1(O2)O[C@](C[C@]2(C)P3C4=CC=CC=C4)(C)O[C@]3(C)C1,CCCC#N,0.1,105,82.33,Cesium acetate,SCHEMBL15068049,Butyornitrile -1001,O=C([O-])C.[Cs+],CP(C)C1=CC=CC=C1,CCCC#N,0.1,105,0,Cesium acetate,Me2PPh,Butyornitrile -1002,O=C([O-])C(C)(C)C.[Cs+],P(C1=CC=CO1)(C2=CC=CO2)C3=CC=CO3,CCCC#N,0.1,105,25.08,Cesium pivalate,P(2-furyl)3,Butyornitrile -1003,O=C([O-])C(C)(C)C.[Cs+],CP(C1=CC=CC=C1)C2=CC=CC=C2,CCCC#N,0.1,105,0,Cesium pivalate,Methyldiphenylphosphine,Butyornitrile -1004,O=C([O-])C(C)(C)C.[Cs+],CC(OC1=C(P(C2CCCCC2)C3CCCCC3)C(OC(C)C)=CC=C1)C,CCCC#N,0.1,105,39.42,Cesium pivalate,1268824-69-6,Butyornitrile -1005,O=C([O-])C(C)(C)C.[Cs+],FC(F)(F)C1=CC(P(C2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C(OC)=CC=C2OC)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C(F)(F)F)=C1,CCCC#N,0.1,105,11.95,Cesium pivalate,JackiePhos,Butyornitrile -1006,O=C([O-])C(C)(C)C.[Cs+],C[C@]1(O2)O[C@](C[C@]2(C)P3C4=CC=CC=C4)(C)O[C@]3(C)C1,CCCC#N,0.1,105,65.69,Cesium pivalate,SCHEMBL15068049,Butyornitrile -1007,O=C([O-])C(C)(C)C.[Cs+],CP(C)C1=CC=CC=C1,CCCC#N,0.1,105,0,Cesium pivalate,Me2PPh,Butyornitrile +984,O=C([O-])C.[K+],P(C1=CC=CO1)(C2=CC=CO2)C3=CC=CO3,CCCC#N,0.1,105,9.1,Potassium acetate,P(2-furyl)3,Butyronitrile +985,O=C([O-])C.[K+],CP(C1=CC=CC=C1)C2=CC=CC=C2,CCCC#N,0.1,105,0,Potassium acetate,Methyldiphenylphosphine,Butyronitrile +986,O=C([O-])C.[K+],CC(OC1=C(P(C2CCCCC2)C3CCCCC3)C(OC(C)C)=CC=C1)C,CCCC#N,0.1,105,14.36,Potassium acetate,1268824-69-6,Butyronitrile +987,O=C([O-])C.[K+],FC(F)(F)C1=CC(P(C2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C(OC)=CC=C2OC)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C(F)(F)F)=C1,CCCC#N,0.1,105,19.82,Potassium acetate,JackiePhos,Butyronitrile +988,O=C([O-])C.[K+],C[C@]1(O2)O[C@](C[C@]2(C)P3C4=CC=CC=C4)(C)O[C@]3(C)C1,CCCC#N,0.1,105,54.67,Potassium acetate,SCHEMBL15068049,Butyronitrile +989,O=C([O-])C.[K+],CP(C)C1=CC=CC=C1,CCCC#N,0.1,105,0,Potassium acetate,Me2PPh,Butyronitrile +990,O=C([O-])C(C)(C)C.[K+],P(C1=CC=CO1)(C2=CC=CO2)C3=CC=CO3,CCCC#N,0.1,105,46.99,Potassium pivalate,P(2-furyl)3,Butyronitrile +991,O=C([O-])C(C)(C)C.[K+],CP(C1=CC=CC=C1)C2=CC=CC=C2,CCCC#N,0.1,105,0,Potassium pivalate,Methyldiphenylphosphine,Butyronitrile +992,O=C([O-])C(C)(C)C.[K+],CC(OC1=C(P(C2CCCCC2)C3CCCCC3)C(OC(C)C)=CC=C1)C,CCCC#N,0.1,105,43.52,Potassium pivalate,1268824-69-6,Butyronitrile +993,O=C([O-])C(C)(C)C.[K+],FC(F)(F)C1=CC(P(C2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C(OC)=CC=C2OC)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C(F)(F)F)=C1,CCCC#N,0.1,105,16.82,Potassium pivalate,JackiePhos,Butyronitrile +994,O=C([O-])C(C)(C)C.[K+],C[C@]1(O2)O[C@](C[C@]2(C)P3C4=CC=CC=C4)(C)O[C@]3(C)C1,CCCC#N,0.1,105,76.68,Potassium pivalate,SCHEMBL15068049,Butyronitrile +995,O=C([O-])C(C)(C)C.[K+],CP(C)C1=CC=CC=C1,CCCC#N,0.1,105,0,Potassium pivalate,Me2PPh,Butyronitrile +996,O=C([O-])C.[Cs+],P(C1=CC=CO1)(C2=CC=CO2)C3=CC=CO3,CCCC#N,0.1,105,16.19,Cesium acetate,P(2-furyl)3,Butyronitrile +997,O=C([O-])C.[Cs+],CP(C1=CC=CC=C1)C2=CC=CC=C2,CCCC#N,0.1,105,0,Cesium acetate,Methyldiphenylphosphine,Butyronitrile +998,O=C([O-])C.[Cs+],CC(OC1=C(P(C2CCCCC2)C3CCCCC3)C(OC(C)C)=CC=C1)C,CCCC#N,0.1,105,33.34,Cesium acetate,1268824-69-6,Butyronitrile +999,O=C([O-])C.[Cs+],FC(F)(F)C1=CC(P(C2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C(OC)=CC=C2OC)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C(F)(F)F)=C1,CCCC#N,0.1,105,26.69,Cesium acetate,JackiePhos,Butyronitrile +1000,O=C([O-])C.[Cs+],C[C@]1(O2)O[C@](C[C@]2(C)P3C4=CC=CC=C4)(C)O[C@]3(C)C1,CCCC#N,0.1,105,82.33,Cesium acetate,SCHEMBL15068049,Butyronitrile +1001,O=C([O-])C.[Cs+],CP(C)C1=CC=CC=C1,CCCC#N,0.1,105,0,Cesium acetate,Me2PPh,Butyronitrile +1002,O=C([O-])C(C)(C)C.[Cs+],P(C1=CC=CO1)(C2=CC=CO2)C3=CC=CO3,CCCC#N,0.1,105,25.08,Cesium pivalate,P(2-furyl)3,Butyronitrile +1003,O=C([O-])C(C)(C)C.[Cs+],CP(C1=CC=CC=C1)C2=CC=CC=C2,CCCC#N,0.1,105,0,Cesium pivalate,Methyldiphenylphosphine,Butyronitrile +1004,O=C([O-])C(C)(C)C.[Cs+],CC(OC1=C(P(C2CCCCC2)C3CCCCC3)C(OC(C)C)=CC=C1)C,CCCC#N,0.1,105,39.42,Cesium pivalate,1268824-69-6,Butyronitrile +1005,O=C([O-])C(C)(C)C.[Cs+],FC(F)(F)C1=CC(P(C2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C(OC)=CC=C2OC)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C(F)(F)F)=C1,CCCC#N,0.1,105,11.95,Cesium pivalate,JackiePhos,Butyronitrile +1006,O=C([O-])C(C)(C)C.[Cs+],C[C@]1(O2)O[C@](C[C@]2(C)P3C4=CC=CC=C4)(C)O[C@]3(C)C1,CCCC#N,0.1,105,65.69,Cesium pivalate,SCHEMBL15068049,Butyronitrile +1007,O=C([O-])C(C)(C)C.[Cs+],CP(C)C1=CC=CC=C1,CCCC#N,0.1,105,0,Cesium pivalate,Me2PPh,Butyronitrile 1008,O=C([O-])C.[K+],P(C1=CC=CO1)(C2=CC=CO2)C3=CC=CO3,CCCCOC(C)=O,0.1,105,9.87,Potassium acetate,P(2-furyl)3,Butyl Ester 1009,O=C([O-])C.[K+],CP(C1=CC=CC=C1)C2=CC=CC=C2,CCCCOC(C)=O,0.1,105,0,Potassium acetate,Methyldiphenylphosphine,Butyl Ester 1010,O=C([O-])C.[K+],CC(OC1=C(P(C2CCCCC2)C3CCCCC3)C(OC(C)C)=CC=C1)C,CCCCOC(C)=O,0.1,105,2.85,Potassium acetate,1268824-69-6,Butyl Ester @@ -1079,30 +1079,30 @@ 1077,O=C([O-])C(C)(C)C.[Cs+],FC(F)(F)C1=CC(P(C2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C(OC)=CC=C2OC)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C(F)(F)F)=C1,CC(N(C)C)=O,0.1,120,13.46,Cesium pivalate,JackiePhos,DMAc 1078,O=C([O-])C(C)(C)C.[Cs+],C[C@]1(O2)O[C@](C[C@]2(C)P3C4=CC=CC=C4)(C)O[C@]3(C)C1,CC(N(C)C)=O,0.1,120,83.85,Cesium pivalate,SCHEMBL15068049,DMAc 1079,O=C([O-])C(C)(C)C.[Cs+],CP(C)C1=CC=CC=C1,CC(N(C)C)=O,0.1,120,0,Cesium pivalate,Me2PPh,DMAc -1080,O=C([O-])C.[K+],P(C1=CC=CO1)(C2=CC=CO2)C3=CC=CO3,CCCC#N,0.1,120,13.89,Potassium acetate,P(2-furyl)3,Butyornitrile -1081,O=C([O-])C.[K+],CP(C1=CC=CC=C1)C2=CC=CC=C2,CCCC#N,0.1,120,0,Potassium acetate,Methyldiphenylphosphine,Butyornitrile -1082,O=C([O-])C.[K+],CC(OC1=C(P(C2CCCCC2)C3CCCCC3)C(OC(C)C)=CC=C1)C,CCCC#N,0.1,120,22.06,Potassium acetate,1268824-69-6,Butyornitrile -1083,O=C([O-])C.[K+],FC(F)(F)C1=CC(P(C2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C(OC)=CC=C2OC)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C(F)(F)F)=C1,CCCC#N,0.1,120,20.08,Potassium acetate,JackiePhos,Butyornitrile -1084,O=C([O-])C.[K+],C[C@]1(O2)O[C@](C[C@]2(C)P3C4=CC=CC=C4)(C)O[C@]3(C)C1,CCCC#N,0.1,120,67.57,Potassium acetate,SCHEMBL15068049,Butyornitrile -1085,O=C([O-])C.[K+],CP(C)C1=CC=CC=C1,CCCC#N,0.1,120,0,Potassium acetate,Me2PPh,Butyornitrile -1086,O=C([O-])C(C)(C)C.[K+],P(C1=CC=CO1)(C2=CC=CO2)C3=CC=CO3,CCCC#N,0.1,120,40.02,Potassium pivalate,P(2-furyl)3,Butyornitrile -1087,O=C([O-])C(C)(C)C.[K+],CP(C1=CC=CC=C1)C2=CC=CC=C2,CCCC#N,0.1,120,0,Potassium pivalate,Methyldiphenylphosphine,Butyornitrile -1088,O=C([O-])C(C)(C)C.[K+],CC(OC1=C(P(C2CCCCC2)C3CCCCC3)C(OC(C)C)=CC=C1)C,CCCC#N,0.1,120,56.45,Potassium pivalate,1268824-69-6,Butyornitrile -1089,O=C([O-])C(C)(C)C.[K+],FC(F)(F)C1=CC(P(C2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C(OC)=CC=C2OC)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C(F)(F)F)=C1,CCCC#N,0.1,120,16.47,Potassium pivalate,JackiePhos,Butyornitrile -1090,O=C([O-])C(C)(C)C.[K+],C[C@]1(O2)O[C@](C[C@]2(C)P3C4=CC=CC=C4)(C)O[C@]3(C)C1,CCCC#N,0.1,120,70.51,Potassium pivalate,SCHEMBL15068049,Butyornitrile -1091,O=C([O-])C(C)(C)C.[K+],CP(C)C1=CC=CC=C1,CCCC#N,0.1,120,0,Potassium pivalate,Me2PPh,Butyornitrile -1092,O=C([O-])C.[Cs+],P(C1=CC=CO1)(C2=CC=CO2)C3=CC=CO3,CCCC#N,0.1,120,13.75,Cesium acetate,P(2-furyl)3,Butyornitrile -1093,O=C([O-])C.[Cs+],CP(C1=CC=CC=C1)C2=CC=CC=C2,CCCC#N,0.1,120,0,Cesium acetate,Methyldiphenylphosphine,Butyornitrile -1094,O=C([O-])C.[Cs+],CC(OC1=C(P(C2CCCCC2)C3CCCCC3)C(OC(C)C)=CC=C1)C,CCCC#N,0.1,120,40.61,Cesium acetate,1268824-69-6,Butyornitrile -1095,O=C([O-])C.[Cs+],FC(F)(F)C1=CC(P(C2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C(OC)=CC=C2OC)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C(F)(F)F)=C1,CCCC#N,0.1,120,23.5,Cesium acetate,JackiePhos,Butyornitrile -1096,O=C([O-])C.[Cs+],C[C@]1(O2)O[C@](C[C@]2(C)P3C4=CC=CC=C4)(C)O[C@]3(C)C1,CCCC#N,0.1,120,88.82,Cesium acetate,SCHEMBL15068049,Butyornitrile -1097,O=C([O-])C.[Cs+],CP(C)C1=CC=CC=C1,CCCC#N,0.1,120,0,Cesium acetate,Me2PPh,Butyornitrile -1098,O=C([O-])C(C)(C)C.[Cs+],P(C1=CC=CO1)(C2=CC=CO2)C3=CC=CO3,CCCC#N,0.1,120,37.73,Cesium pivalate,P(2-furyl)3,Butyornitrile -1099,O=C([O-])C(C)(C)C.[Cs+],CP(C1=CC=CC=C1)C2=CC=CC=C2,CCCC#N,0.1,120,0,Cesium pivalate,Methyldiphenylphosphine,Butyornitrile -1100,O=C([O-])C(C)(C)C.[Cs+],CC(OC1=C(P(C2CCCCC2)C3CCCCC3)C(OC(C)C)=CC=C1)C,CCCC#N,0.1,120,48.15,Cesium pivalate,1268824-69-6,Butyornitrile -1101,O=C([O-])C(C)(C)C.[Cs+],FC(F)(F)C1=CC(P(C2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C(OC)=CC=C2OC)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C(F)(F)F)=C1,CCCC#N,0.1,120,12.12,Cesium pivalate,JackiePhos,Butyornitrile -1102,O=C([O-])C(C)(C)C.[Cs+],C[C@]1(O2)O[C@](C[C@]2(C)P3C4=CC=CC=C4)(C)O[C@]3(C)C1,CCCC#N,0.1,120,71.57,Cesium pivalate,SCHEMBL15068049,Butyornitrile -1103,O=C([O-])C(C)(C)C.[Cs+],CP(C)C1=CC=CC=C1,CCCC#N,0.1,120,0,Cesium pivalate,Me2PPh,Butyornitrile +1080,O=C([O-])C.[K+],P(C1=CC=CO1)(C2=CC=CO2)C3=CC=CO3,CCCC#N,0.1,120,13.89,Potassium acetate,P(2-furyl)3,Butyronitrile +1081,O=C([O-])C.[K+],CP(C1=CC=CC=C1)C2=CC=CC=C2,CCCC#N,0.1,120,0,Potassium acetate,Methyldiphenylphosphine,Butyronitrile +1082,O=C([O-])C.[K+],CC(OC1=C(P(C2CCCCC2)C3CCCCC3)C(OC(C)C)=CC=C1)C,CCCC#N,0.1,120,22.06,Potassium acetate,1268824-69-6,Butyronitrile +1083,O=C([O-])C.[K+],FC(F)(F)C1=CC(P(C2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C(OC)=CC=C2OC)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C(F)(F)F)=C1,CCCC#N,0.1,120,20.08,Potassium acetate,JackiePhos,Butyronitrile +1084,O=C([O-])C.[K+],C[C@]1(O2)O[C@](C[C@]2(C)P3C4=CC=CC=C4)(C)O[C@]3(C)C1,CCCC#N,0.1,120,67.57,Potassium acetate,SCHEMBL15068049,Butyronitrile +1085,O=C([O-])C.[K+],CP(C)C1=CC=CC=C1,CCCC#N,0.1,120,0,Potassium acetate,Me2PPh,Butyronitrile +1086,O=C([O-])C(C)(C)C.[K+],P(C1=CC=CO1)(C2=CC=CO2)C3=CC=CO3,CCCC#N,0.1,120,40.02,Potassium pivalate,P(2-furyl)3,Butyronitrile +1087,O=C([O-])C(C)(C)C.[K+],CP(C1=CC=CC=C1)C2=CC=CC=C2,CCCC#N,0.1,120,0,Potassium pivalate,Methyldiphenylphosphine,Butyronitrile +1088,O=C([O-])C(C)(C)C.[K+],CC(OC1=C(P(C2CCCCC2)C3CCCCC3)C(OC(C)C)=CC=C1)C,CCCC#N,0.1,120,56.45,Potassium pivalate,1268824-69-6,Butyronitrile +1089,O=C([O-])C(C)(C)C.[K+],FC(F)(F)C1=CC(P(C2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C(OC)=CC=C2OC)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C(F)(F)F)=C1,CCCC#N,0.1,120,16.47,Potassium pivalate,JackiePhos,Butyronitrile +1090,O=C([O-])C(C)(C)C.[K+],C[C@]1(O2)O[C@](C[C@]2(C)P3C4=CC=CC=C4)(C)O[C@]3(C)C1,CCCC#N,0.1,120,70.51,Potassium pivalate,SCHEMBL15068049,Butyronitrile +1091,O=C([O-])C(C)(C)C.[K+],CP(C)C1=CC=CC=C1,CCCC#N,0.1,120,0,Potassium pivalate,Me2PPh,Butyronitrile +1092,O=C([O-])C.[Cs+],P(C1=CC=CO1)(C2=CC=CO2)C3=CC=CO3,CCCC#N,0.1,120,13.75,Cesium acetate,P(2-furyl)3,Butyronitrile +1093,O=C([O-])C.[Cs+],CP(C1=CC=CC=C1)C2=CC=CC=C2,CCCC#N,0.1,120,0,Cesium acetate,Methyldiphenylphosphine,Butyronitrile +1094,O=C([O-])C.[Cs+],CC(OC1=C(P(C2CCCCC2)C3CCCCC3)C(OC(C)C)=CC=C1)C,CCCC#N,0.1,120,40.61,Cesium acetate,1268824-69-6,Butyronitrile +1095,O=C([O-])C.[Cs+],FC(F)(F)C1=CC(P(C2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C(OC)=CC=C2OC)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C(F)(F)F)=C1,CCCC#N,0.1,120,23.5,Cesium acetate,JackiePhos,Butyronitrile +1096,O=C([O-])C.[Cs+],C[C@]1(O2)O[C@](C[C@]2(C)P3C4=CC=CC=C4)(C)O[C@]3(C)C1,CCCC#N,0.1,120,88.82,Cesium acetate,SCHEMBL15068049,Butyronitrile +1097,O=C([O-])C.[Cs+],CP(C)C1=CC=CC=C1,CCCC#N,0.1,120,0,Cesium acetate,Me2PPh,Butyronitrile +1098,O=C([O-])C(C)(C)C.[Cs+],P(C1=CC=CO1)(C2=CC=CO2)C3=CC=CO3,CCCC#N,0.1,120,37.73,Cesium pivalate,P(2-furyl)3,Butyronitrile +1099,O=C([O-])C(C)(C)C.[Cs+],CP(C1=CC=CC=C1)C2=CC=CC=C2,CCCC#N,0.1,120,0,Cesium pivalate,Methyldiphenylphosphine,Butyronitrile +1100,O=C([O-])C(C)(C)C.[Cs+],CC(OC1=C(P(C2CCCCC2)C3CCCCC3)C(OC(C)C)=CC=C1)C,CCCC#N,0.1,120,48.15,Cesium pivalate,1268824-69-6,Butyronitrile +1101,O=C([O-])C(C)(C)C.[Cs+],FC(F)(F)C1=CC(P(C2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C(OC)=CC=C2OC)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C(F)(F)F)=C1,CCCC#N,0.1,120,12.12,Cesium pivalate,JackiePhos,Butyronitrile +1102,O=C([O-])C(C)(C)C.[Cs+],C[C@]1(O2)O[C@](C[C@]2(C)P3C4=CC=CC=C4)(C)O[C@]3(C)C1,CCCC#N,0.1,120,71.57,Cesium pivalate,SCHEMBL15068049,Butyronitrile +1103,O=C([O-])C(C)(C)C.[Cs+],CP(C)C1=CC=CC=C1,CCCC#N,0.1,120,0,Cesium pivalate,Me2PPh,Butyronitrile 1104,O=C([O-])C.[K+],P(C1=CC=CO1)(C2=CC=CO2)C3=CC=CO3,CCCCOC(C)=O,0.1,120,21.34,Potassium acetate,P(2-furyl)3,Butyl Ester 1105,O=C([O-])C.[K+],CP(C1=CC=CC=C1)C2=CC=CC=C2,CCCCOC(C)=O,0.1,120,0,Potassium acetate,Methyldiphenylphosphine,Butyl Ester 1106,O=C([O-])C.[K+],CC(OC1=C(P(C2CCCCC2)C3CCCCC3)C(OC(C)C)=CC=C1)C,CCCCOC(C)=O,0.1,120,11.31,Potassium acetate,1268824-69-6,Butyl Ester @@ -1175,30 +1175,30 @@ 1173,O=C([O-])C(C)(C)C.[Cs+],FC(F)(F)C1=CC(P(C2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C(OC)=CC=C2OC)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C(F)(F)F)=C1,CC(N(C)C)=O,0.057,90,2.72,Cesium pivalate,JackiePhos,DMAc 1174,O=C([O-])C(C)(C)C.[Cs+],C[C@]1(O2)O[C@](C[C@]2(C)P3C4=CC=CC=C4)(C)O[C@]3(C)C1,CC(N(C)C)=O,0.057,90,65.32,Cesium pivalate,SCHEMBL15068049,DMAc 1175,O=C([O-])C(C)(C)C.[Cs+],CP(C)C1=CC=CC=C1,CC(N(C)C)=O,0.057,90,0,Cesium pivalate,Me2PPh,DMAc -1176,O=C([O-])C.[K+],P(C1=CC=CO1)(C2=CC=CO2)C3=CC=CO3,CCCC#N,0.057,90,2.62,Potassium acetate,P(2-furyl)3,Butyornitrile -1177,O=C([O-])C.[K+],CP(C1=CC=CC=C1)C2=CC=CC=C2,CCCC#N,0.057,90,0,Potassium acetate,Methyldiphenylphosphine,Butyornitrile -1178,O=C([O-])C.[K+],CC(OC1=C(P(C2CCCCC2)C3CCCCC3)C(OC(C)C)=CC=C1)C,CCCC#N,0.057,90,4.98,Potassium acetate,1268824-69-6,Butyornitrile -1179,O=C([O-])C.[K+],FC(F)(F)C1=CC(P(C2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C(OC)=CC=C2OC)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C(F)(F)F)=C1,CCCC#N,0.057,90,20.5,Potassium acetate,JackiePhos,Butyornitrile -1180,O=C([O-])C.[K+],C[C@]1(O2)O[C@](C[C@]2(C)P3C4=CC=CC=C4)(C)O[C@]3(C)C1,CCCC#N,0.057,90,17.45,Potassium acetate,SCHEMBL15068049,Butyornitrile -1181,O=C([O-])C.[K+],CP(C)C1=CC=CC=C1,CCCC#N,0.057,90,0,Potassium acetate,Me2PPh,Butyornitrile -1182,O=C([O-])C(C)(C)C.[K+],P(C1=CC=CO1)(C2=CC=CO2)C3=CC=CO3,CCCC#N,0.057,90,37.93,Potassium pivalate,P(2-furyl)3,Butyornitrile -1183,O=C([O-])C(C)(C)C.[K+],CP(C1=CC=CC=C1)C2=CC=CC=C2,CCCC#N,0.057,90,0,Potassium pivalate,Methyldiphenylphosphine,Butyornitrile -1184,O=C([O-])C(C)(C)C.[K+],CC(OC1=C(P(C2CCCCC2)C3CCCCC3)C(OC(C)C)=CC=C1)C,CCCC#N,0.057,90,28.17,Potassium pivalate,1268824-69-6,Butyornitrile -1185,O=C([O-])C(C)(C)C.[K+],FC(F)(F)C1=CC(P(C2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C(OC)=CC=C2OC)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C(F)(F)F)=C1,CCCC#N,0.057,90,16.57,Potassium pivalate,JackiePhos,Butyornitrile -1186,O=C([O-])C(C)(C)C.[K+],C[C@]1(O2)O[C@](C[C@]2(C)P3C4=CC=CC=C4)(C)O[C@]3(C)C1,CCCC#N,0.057,90,51.32,Potassium pivalate,SCHEMBL15068049,Butyornitrile -1187,O=C([O-])C(C)(C)C.[K+],CP(C)C1=CC=CC=C1,CCCC#N,0.057,90,0,Potassium pivalate,Me2PPh,Butyornitrile -1188,O=C([O-])C.[Cs+],P(C1=CC=CO1)(C2=CC=CO2)C3=CC=CO3,CCCC#N,0.057,90,12.91,Cesium acetate,P(2-furyl)3,Butyornitrile -1189,O=C([O-])C.[Cs+],CP(C1=CC=CC=C1)C2=CC=CC=C2,CCCC#N,0.057,90,0,Cesium acetate,Methyldiphenylphosphine,Butyornitrile -1190,O=C([O-])C.[Cs+],CC(OC1=C(P(C2CCCCC2)C3CCCCC3)C(OC(C)C)=CC=C1)C,CCCC#N,0.057,90,21.15,Cesium acetate,1268824-69-6,Butyornitrile -1191,O=C([O-])C.[Cs+],FC(F)(F)C1=CC(P(C2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C(OC)=CC=C2OC)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C(F)(F)F)=C1,CCCC#N,0.057,90,23.51,Cesium acetate,JackiePhos,Butyornitrile -1192,O=C([O-])C.[Cs+],C[C@]1(O2)O[C@](C[C@]2(C)P3C4=CC=CC=C4)(C)O[C@]3(C)C1,CCCC#N,0.057,90,57.85,Cesium acetate,SCHEMBL15068049,Butyornitrile -1193,O=C([O-])C.[Cs+],CP(C)C1=CC=CC=C1,CCCC#N,0.057,90,0,Cesium acetate,Me2PPh,Butyornitrile -1194,O=C([O-])C(C)(C)C.[Cs+],P(C1=CC=CO1)(C2=CC=CO2)C3=CC=CO3,CCCC#N,0.057,90,26.3,Cesium pivalate,P(2-furyl)3,Butyornitrile -1195,O=C([O-])C(C)(C)C.[Cs+],CP(C1=CC=CC=C1)C2=CC=CC=C2,CCCC#N,0.057,90,0,Cesium pivalate,Methyldiphenylphosphine,Butyornitrile -1196,O=C([O-])C(C)(C)C.[Cs+],CC(OC1=C(P(C2CCCCC2)C3CCCCC3)C(OC(C)C)=CC=C1)C,CCCC#N,0.057,90,29.23,Cesium pivalate,1268824-69-6,Butyornitrile -1197,O=C([O-])C(C)(C)C.[Cs+],FC(F)(F)C1=CC(P(C2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C(OC)=CC=C2OC)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C(F)(F)F)=C1,CCCC#N,0.057,90,11.65,Cesium pivalate,JackiePhos,Butyornitrile -1198,O=C([O-])C(C)(C)C.[Cs+],C[C@]1(O2)O[C@](C[C@]2(C)P3C4=CC=CC=C4)(C)O[C@]3(C)C1,CCCC#N,0.057,90,43.22,Cesium pivalate,SCHEMBL15068049,Butyornitrile -1199,O=C([O-])C(C)(C)C.[Cs+],CP(C)C1=CC=CC=C1,CCCC#N,0.057,90,0,Cesium pivalate,Me2PPh,Butyornitrile +1176,O=C([O-])C.[K+],P(C1=CC=CO1)(C2=CC=CO2)C3=CC=CO3,CCCC#N,0.057,90,2.62,Potassium acetate,P(2-furyl)3,Butyronitrile +1177,O=C([O-])C.[K+],CP(C1=CC=CC=C1)C2=CC=CC=C2,CCCC#N,0.057,90,0,Potassium acetate,Methyldiphenylphosphine,Butyronitrile +1178,O=C([O-])C.[K+],CC(OC1=C(P(C2CCCCC2)C3CCCCC3)C(OC(C)C)=CC=C1)C,CCCC#N,0.057,90,4.98,Potassium acetate,1268824-69-6,Butyronitrile +1179,O=C([O-])C.[K+],FC(F)(F)C1=CC(P(C2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C(OC)=CC=C2OC)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C(F)(F)F)=C1,CCCC#N,0.057,90,20.5,Potassium acetate,JackiePhos,Butyronitrile +1180,O=C([O-])C.[K+],C[C@]1(O2)O[C@](C[C@]2(C)P3C4=CC=CC=C4)(C)O[C@]3(C)C1,CCCC#N,0.057,90,17.45,Potassium acetate,SCHEMBL15068049,Butyronitrile +1181,O=C([O-])C.[K+],CP(C)C1=CC=CC=C1,CCCC#N,0.057,90,0,Potassium acetate,Me2PPh,Butyronitrile +1182,O=C([O-])C(C)(C)C.[K+],P(C1=CC=CO1)(C2=CC=CO2)C3=CC=CO3,CCCC#N,0.057,90,37.93,Potassium pivalate,P(2-furyl)3,Butyronitrile +1183,O=C([O-])C(C)(C)C.[K+],CP(C1=CC=CC=C1)C2=CC=CC=C2,CCCC#N,0.057,90,0,Potassium pivalate,Methyldiphenylphosphine,Butyronitrile +1184,O=C([O-])C(C)(C)C.[K+],CC(OC1=C(P(C2CCCCC2)C3CCCCC3)C(OC(C)C)=CC=C1)C,CCCC#N,0.057,90,28.17,Potassium pivalate,1268824-69-6,Butyronitrile +1185,O=C([O-])C(C)(C)C.[K+],FC(F)(F)C1=CC(P(C2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C(OC)=CC=C2OC)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C(F)(F)F)=C1,CCCC#N,0.057,90,16.57,Potassium pivalate,JackiePhos,Butyronitrile +1186,O=C([O-])C(C)(C)C.[K+],C[C@]1(O2)O[C@](C[C@]2(C)P3C4=CC=CC=C4)(C)O[C@]3(C)C1,CCCC#N,0.057,90,51.32,Potassium pivalate,SCHEMBL15068049,Butyronitrile +1187,O=C([O-])C(C)(C)C.[K+],CP(C)C1=CC=CC=C1,CCCC#N,0.057,90,0,Potassium pivalate,Me2PPh,Butyronitrile +1188,O=C([O-])C.[Cs+],P(C1=CC=CO1)(C2=CC=CO2)C3=CC=CO3,CCCC#N,0.057,90,12.91,Cesium acetate,P(2-furyl)3,Butyronitrile +1189,O=C([O-])C.[Cs+],CP(C1=CC=CC=C1)C2=CC=CC=C2,CCCC#N,0.057,90,0,Cesium acetate,Methyldiphenylphosphine,Butyronitrile +1190,O=C([O-])C.[Cs+],CC(OC1=C(P(C2CCCCC2)C3CCCCC3)C(OC(C)C)=CC=C1)C,CCCC#N,0.057,90,21.15,Cesium acetate,1268824-69-6,Butyronitrile +1191,O=C([O-])C.[Cs+],FC(F)(F)C1=CC(P(C2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C(OC)=CC=C2OC)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C(F)(F)F)=C1,CCCC#N,0.057,90,23.51,Cesium acetate,JackiePhos,Butyronitrile +1192,O=C([O-])C.[Cs+],C[C@]1(O2)O[C@](C[C@]2(C)P3C4=CC=CC=C4)(C)O[C@]3(C)C1,CCCC#N,0.057,90,57.85,Cesium acetate,SCHEMBL15068049,Butyronitrile +1193,O=C([O-])C.[Cs+],CP(C)C1=CC=CC=C1,CCCC#N,0.057,90,0,Cesium acetate,Me2PPh,Butyronitrile +1194,O=C([O-])C(C)(C)C.[Cs+],P(C1=CC=CO1)(C2=CC=CO2)C3=CC=CO3,CCCC#N,0.057,90,26.3,Cesium pivalate,P(2-furyl)3,Butyronitrile +1195,O=C([O-])C(C)(C)C.[Cs+],CP(C1=CC=CC=C1)C2=CC=CC=C2,CCCC#N,0.057,90,0,Cesium pivalate,Methyldiphenylphosphine,Butyronitrile +1196,O=C([O-])C(C)(C)C.[Cs+],CC(OC1=C(P(C2CCCCC2)C3CCCCC3)C(OC(C)C)=CC=C1)C,CCCC#N,0.057,90,29.23,Cesium pivalate,1268824-69-6,Butyronitrile +1197,O=C([O-])C(C)(C)C.[Cs+],FC(F)(F)C1=CC(P(C2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C(OC)=CC=C2OC)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C(F)(F)F)=C1,CCCC#N,0.057,90,11.65,Cesium pivalate,JackiePhos,Butyronitrile +1198,O=C([O-])C(C)(C)C.[Cs+],C[C@]1(O2)O[C@](C[C@]2(C)P3C4=CC=CC=C4)(C)O[C@]3(C)C1,CCCC#N,0.057,90,43.22,Cesium pivalate,SCHEMBL15068049,Butyronitrile +1199,O=C([O-])C(C)(C)C.[Cs+],CP(C)C1=CC=CC=C1,CCCC#N,0.057,90,0,Cesium pivalate,Me2PPh,Butyronitrile 1200,O=C([O-])C.[K+],P(C1=CC=CO1)(C2=CC=CO2)C3=CC=CO3,CCCCOC(C)=O,0.057,90,3.78,Potassium acetate,P(2-furyl)3,Butyl Ester 1201,O=C([O-])C.[K+],CP(C1=CC=CC=C1)C2=CC=CC=C2,CCCCOC(C)=O,0.057,90,0,Potassium acetate,Methyldiphenylphosphine,Butyl Ester 1202,O=C([O-])C.[K+],CC(OC1=C(P(C2CCCCC2)C3CCCCC3)C(OC(C)C)=CC=C1)C,CCCCOC(C)=O,0.057,90,3.14,Potassium acetate,1268824-69-6,Butyl Ester @@ -1271,30 +1271,30 @@ 1269,O=C([O-])C(C)(C)C.[Cs+],FC(F)(F)C1=CC(P(C2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C(OC)=CC=C2OC)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C(F)(F)F)=C1,CC(N(C)C)=O,0.057,105,9.52,Cesium pivalate,JackiePhos,DMAc 1270,O=C([O-])C(C)(C)C.[Cs+],C[C@]1(O2)O[C@](C[C@]2(C)P3C4=CC=CC=C4)(C)O[C@]3(C)C1,CC(N(C)C)=O,0.057,105,91.06,Cesium pivalate,SCHEMBL15068049,DMAc 1271,O=C([O-])C(C)(C)C.[Cs+],CP(C)C1=CC=CC=C1,CC(N(C)C)=O,0.057,105,0,Cesium pivalate,Me2PPh,DMAc -1272,O=C([O-])C.[K+],P(C1=CC=CO1)(C2=CC=CO2)C3=CC=CO3,CCCC#N,0.057,105,8.17,Potassium acetate,P(2-furyl)3,Butyornitrile -1273,O=C([O-])C.[K+],CP(C1=CC=CC=C1)C2=CC=CC=C2,CCCC#N,0.057,105,0,Potassium acetate,Methyldiphenylphosphine,Butyornitrile -1274,O=C([O-])C.[K+],CC(OC1=C(P(C2CCCCC2)C3CCCCC3)C(OC(C)C)=CC=C1)C,CCCC#N,0.057,105,13.79,Potassium acetate,1268824-69-6,Butyornitrile -1275,O=C([O-])C.[K+],FC(F)(F)C1=CC(P(C2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C(OC)=CC=C2OC)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C(F)(F)F)=C1,CCCC#N,0.057,105,24.09,Potassium acetate,JackiePhos,Butyornitrile -1276,O=C([O-])C.[K+],C[C@]1(O2)O[C@](C[C@]2(C)P3C4=CC=CC=C4)(C)O[C@]3(C)C1,CCCC#N,0.057,105,36.66,Potassium acetate,SCHEMBL15068049,Butyornitrile -1277,O=C([O-])C.[K+],CP(C)C1=CC=CC=C1,CCCC#N,0.057,105,0,Potassium acetate,Me2PPh,Butyornitrile -1278,O=C([O-])C(C)(C)C.[K+],P(C1=CC=CO1)(C2=CC=CO2)C3=CC=CO3,CCCC#N,0.057,105,43.79,Potassium pivalate,P(2-furyl)3,Butyornitrile -1279,O=C([O-])C(C)(C)C.[K+],CP(C1=CC=CC=C1)C2=CC=CC=C2,CCCC#N,0.057,105,1.52,Potassium pivalate,Methyldiphenylphosphine,Butyornitrile -1280,O=C([O-])C(C)(C)C.[K+],CC(OC1=C(P(C2CCCCC2)C3CCCCC3)C(OC(C)C)=CC=C1)C,CCCC#N,0.057,105,49.19,Potassium pivalate,1268824-69-6,Butyornitrile -1281,O=C([O-])C(C)(C)C.[K+],FC(F)(F)C1=CC(P(C2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C(OC)=CC=C2OC)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C(F)(F)F)=C1,CCCC#N,0.057,105,15.64,Potassium pivalate,JackiePhos,Butyornitrile -1282,O=C([O-])C(C)(C)C.[K+],C[C@]1(O2)O[C@](C[C@]2(C)P3C4=CC=CC=C4)(C)O[C@]3(C)C1,CCCC#N,0.057,105,76.85,Potassium pivalate,SCHEMBL15068049,Butyornitrile -1283,O=C([O-])C(C)(C)C.[K+],CP(C)C1=CC=CC=C1,CCCC#N,0.057,105,0,Potassium pivalate,Me2PPh,Butyornitrile -1284,O=C([O-])C.[Cs+],P(C1=CC=CO1)(C2=CC=CO2)C3=CC=CO3,CCCC#N,0.057,105,20.05,Cesium acetate,P(2-furyl)3,Butyornitrile -1285,O=C([O-])C.[Cs+],CP(C1=CC=CC=C1)C2=CC=CC=C2,CCCC#N,0.057,105,0.04,Cesium acetate,Methyldiphenylphosphine,Butyornitrile -1286,O=C([O-])C.[Cs+],CC(OC1=C(P(C2CCCCC2)C3CCCCC3)C(OC(C)C)=CC=C1)C,CCCC#N,0.057,105,36.9,Cesium acetate,1268824-69-6,Butyornitrile -1287,O=C([O-])C.[Cs+],FC(F)(F)C1=CC(P(C2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C(OC)=CC=C2OC)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C(F)(F)F)=C1,CCCC#N,0.057,105,23.83,Cesium acetate,JackiePhos,Butyornitrile -1288,O=C([O-])C.[Cs+],C[C@]1(O2)O[C@](C[C@]2(C)P3C4=CC=CC=C4)(C)O[C@]3(C)C1,CCCC#N,0.057,105,67.85,Cesium acetate,SCHEMBL15068049,Butyornitrile -1289,O=C([O-])C.[Cs+],CP(C)C1=CC=CC=C1,CCCC#N,0.057,105,0,Cesium acetate,Me2PPh,Butyornitrile -1290,O=C([O-])C(C)(C)C.[Cs+],P(C1=CC=CO1)(C2=CC=CO2)C3=CC=CO3,CCCC#N,0.057,105,34.47,Cesium pivalate,P(2-furyl)3,Butyornitrile -1291,O=C([O-])C(C)(C)C.[Cs+],CP(C1=CC=CC=C1)C2=CC=CC=C2,CCCC#N,0.057,105,0.53,Cesium pivalate,Methyldiphenylphosphine,Butyornitrile -1292,O=C([O-])C(C)(C)C.[Cs+],CC(OC1=C(P(C2CCCCC2)C3CCCCC3)C(OC(C)C)=CC=C1)C,CCCC#N,0.057,105,46.17,Cesium pivalate,1268824-69-6,Butyornitrile -1293,O=C([O-])C(C)(C)C.[Cs+],FC(F)(F)C1=CC(P(C2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C(OC)=CC=C2OC)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C(F)(F)F)=C1,CCCC#N,0.057,105,10.68,Cesium pivalate,JackiePhos,Butyornitrile -1294,O=C([O-])C(C)(C)C.[Cs+],C[C@]1(O2)O[C@](C[C@]2(C)P3C4=CC=CC=C4)(C)O[C@]3(C)C1,CCCC#N,0.057,105,11.18,Cesium pivalate,SCHEMBL15068049,Butyornitrile -1295,O=C([O-])C(C)(C)C.[Cs+],CP(C)C1=CC=CC=C1,CCCC#N,0.057,105,0,Cesium pivalate,Me2PPh,Butyornitrile +1272,O=C([O-])C.[K+],P(C1=CC=CO1)(C2=CC=CO2)C3=CC=CO3,CCCC#N,0.057,105,8.17,Potassium acetate,P(2-furyl)3,Butyronitrile +1273,O=C([O-])C.[K+],CP(C1=CC=CC=C1)C2=CC=CC=C2,CCCC#N,0.057,105,0,Potassium acetate,Methyldiphenylphosphine,Butyronitrile +1274,O=C([O-])C.[K+],CC(OC1=C(P(C2CCCCC2)C3CCCCC3)C(OC(C)C)=CC=C1)C,CCCC#N,0.057,105,13.79,Potassium acetate,1268824-69-6,Butyronitrile +1275,O=C([O-])C.[K+],FC(F)(F)C1=CC(P(C2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C(OC)=CC=C2OC)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C(F)(F)F)=C1,CCCC#N,0.057,105,24.09,Potassium acetate,JackiePhos,Butyronitrile +1276,O=C([O-])C.[K+],C[C@]1(O2)O[C@](C[C@]2(C)P3C4=CC=CC=C4)(C)O[C@]3(C)C1,CCCC#N,0.057,105,36.66,Potassium acetate,SCHEMBL15068049,Butyronitrile +1277,O=C([O-])C.[K+],CP(C)C1=CC=CC=C1,CCCC#N,0.057,105,0,Potassium acetate,Me2PPh,Butyronitrile +1278,O=C([O-])C(C)(C)C.[K+],P(C1=CC=CO1)(C2=CC=CO2)C3=CC=CO3,CCCC#N,0.057,105,43.79,Potassium pivalate,P(2-furyl)3,Butyronitrile +1279,O=C([O-])C(C)(C)C.[K+],CP(C1=CC=CC=C1)C2=CC=CC=C2,CCCC#N,0.057,105,1.52,Potassium pivalate,Methyldiphenylphosphine,Butyronitrile +1280,O=C([O-])C(C)(C)C.[K+],CC(OC1=C(P(C2CCCCC2)C3CCCCC3)C(OC(C)C)=CC=C1)C,CCCC#N,0.057,105,49.19,Potassium pivalate,1268824-69-6,Butyronitrile +1281,O=C([O-])C(C)(C)C.[K+],FC(F)(F)C1=CC(P(C2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C(OC)=CC=C2OC)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C(F)(F)F)=C1,CCCC#N,0.057,105,15.64,Potassium pivalate,JackiePhos,Butyronitrile +1282,O=C([O-])C(C)(C)C.[K+],C[C@]1(O2)O[C@](C[C@]2(C)P3C4=CC=CC=C4)(C)O[C@]3(C)C1,CCCC#N,0.057,105,76.85,Potassium pivalate,SCHEMBL15068049,Butyronitrile +1283,O=C([O-])C(C)(C)C.[K+],CP(C)C1=CC=CC=C1,CCCC#N,0.057,105,0,Potassium pivalate,Me2PPh,Butyronitrile +1284,O=C([O-])C.[Cs+],P(C1=CC=CO1)(C2=CC=CO2)C3=CC=CO3,CCCC#N,0.057,105,20.05,Cesium acetate,P(2-furyl)3,Butyronitrile +1285,O=C([O-])C.[Cs+],CP(C1=CC=CC=C1)C2=CC=CC=C2,CCCC#N,0.057,105,0.04,Cesium acetate,Methyldiphenylphosphine,Butyronitrile +1286,O=C([O-])C.[Cs+],CC(OC1=C(P(C2CCCCC2)C3CCCCC3)C(OC(C)C)=CC=C1)C,CCCC#N,0.057,105,36.9,Cesium acetate,1268824-69-6,Butyronitrile +1287,O=C([O-])C.[Cs+],FC(F)(F)C1=CC(P(C2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C(OC)=CC=C2OC)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C(F)(F)F)=C1,CCCC#N,0.057,105,23.83,Cesium acetate,JackiePhos,Butyronitrile +1288,O=C([O-])C.[Cs+],C[C@]1(O2)O[C@](C[C@]2(C)P3C4=CC=CC=C4)(C)O[C@]3(C)C1,CCCC#N,0.057,105,67.85,Cesium acetate,SCHEMBL15068049,Butyronitrile +1289,O=C([O-])C.[Cs+],CP(C)C1=CC=CC=C1,CCCC#N,0.057,105,0,Cesium acetate,Me2PPh,Butyronitrile +1290,O=C([O-])C(C)(C)C.[Cs+],P(C1=CC=CO1)(C2=CC=CO2)C3=CC=CO3,CCCC#N,0.057,105,34.47,Cesium pivalate,P(2-furyl)3,Butyronitrile +1291,O=C([O-])C(C)(C)C.[Cs+],CP(C1=CC=CC=C1)C2=CC=CC=C2,CCCC#N,0.057,105,0.53,Cesium pivalate,Methyldiphenylphosphine,Butyronitrile +1292,O=C([O-])C(C)(C)C.[Cs+],CC(OC1=C(P(C2CCCCC2)C3CCCCC3)C(OC(C)C)=CC=C1)C,CCCC#N,0.057,105,46.17,Cesium pivalate,1268824-69-6,Butyronitrile +1293,O=C([O-])C(C)(C)C.[Cs+],FC(F)(F)C1=CC(P(C2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C(OC)=CC=C2OC)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C(F)(F)F)=C1,CCCC#N,0.057,105,10.68,Cesium pivalate,JackiePhos,Butyronitrile +1294,O=C([O-])C(C)(C)C.[Cs+],C[C@]1(O2)O[C@](C[C@]2(C)P3C4=CC=CC=C4)(C)O[C@]3(C)C1,CCCC#N,0.057,105,11.18,Cesium pivalate,SCHEMBL15068049,Butyronitrile +1295,O=C([O-])C(C)(C)C.[Cs+],CP(C)C1=CC=CC=C1,CCCC#N,0.057,105,0,Cesium pivalate,Me2PPh,Butyronitrile 1296,O=C([O-])C.[K+],P(C1=CC=CO1)(C2=CC=CO2)C3=CC=CO3,CCCCOC(C)=O,0.057,105,8.43,Potassium acetate,P(2-furyl)3,Butyl Ester 1297,O=C([O-])C.[K+],CP(C1=CC=CC=C1)C2=CC=CC=C2,CCCCOC(C)=O,0.057,105,0,Potassium acetate,Methyldiphenylphosphine,Butyl Ester 1298,O=C([O-])C.[K+],CC(OC1=C(P(C2CCCCC2)C3CCCCC3)C(OC(C)C)=CC=C1)C,CCCCOC(C)=O,0.057,105,2.21,Potassium acetate,1268824-69-6,Butyl Ester @@ -1367,30 +1367,30 @@ 1365,O=C([O-])C(C)(C)C.[Cs+],FC(F)(F)C1=CC(P(C2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C(OC)=CC=C2OC)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C(F)(F)F)=C1,CC(N(C)C)=O,0.057,120,22.07,Cesium pivalate,JackiePhos,DMAc 1366,O=C([O-])C(C)(C)C.[Cs+],C[C@]1(O2)O[C@](C[C@]2(C)P3C4=CC=CC=C4)(C)O[C@]3(C)C1,CC(N(C)C)=O,0.057,120,92.03,Cesium pivalate,SCHEMBL15068049,DMAc 1367,O=C([O-])C(C)(C)C.[Cs+],CP(C)C1=CC=CC=C1,CC(N(C)C)=O,0.057,120,0,Cesium pivalate,Me2PPh,DMAc -1368,O=C([O-])C.[K+],P(C1=CC=CO1)(C2=CC=CO2)C3=CC=CO3,CCCC#N,0.057,120,12.25,Potassium acetate,P(2-furyl)3,Butyornitrile -1369,O=C([O-])C.[K+],CP(C1=CC=CC=C1)C2=CC=CC=C2,CCCC#N,0.057,120,0,Potassium acetate,Methyldiphenylphosphine,Butyornitrile -1370,O=C([O-])C.[K+],CC(OC1=C(P(C2CCCCC2)C3CCCCC3)C(OC(C)C)=CC=C1)C,CCCC#N,0.057,120,20.95,Potassium acetate,1268824-69-6,Butyornitrile -1371,O=C([O-])C.[K+],FC(F)(F)C1=CC(P(C2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C(OC)=CC=C2OC)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C(F)(F)F)=C1,CCCC#N,0.057,120,21.88,Potassium acetate,JackiePhos,Butyornitrile -1372,O=C([O-])C.[K+],C[C@]1(O2)O[C@](C[C@]2(C)P3C4=CC=CC=C4)(C)O[C@]3(C)C1,CCCC#N,0.057,120,76.66,Potassium acetate,SCHEMBL15068049,Butyornitrile -1373,O=C([O-])C.[K+],CP(C)C1=CC=CC=C1,CCCC#N,0.057,120,0,Potassium acetate,Me2PPh,Butyornitrile -1374,O=C([O-])C(C)(C)C.[K+],P(C1=CC=CO1)(C2=CC=CO2)C3=CC=CO3,CCCC#N,0.057,120,31.53,Potassium pivalate,P(2-furyl)3,Butyornitrile -1375,O=C([O-])C(C)(C)C.[K+],CP(C1=CC=CC=C1)C2=CC=CC=C2,CCCC#N,0.057,120,0,Potassium pivalate,Methyldiphenylphosphine,Butyornitrile -1376,O=C([O-])C(C)(C)C.[K+],CC(OC1=C(P(C2CCCCC2)C3CCCCC3)C(OC(C)C)=CC=C1)C,CCCC#N,0.057,120,64.48,Potassium pivalate,1268824-69-6,Butyornitrile -1377,O=C([O-])C(C)(C)C.[K+],FC(F)(F)C1=CC(P(C2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C(OC)=CC=C2OC)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C(F)(F)F)=C1,CCCC#N,0.057,120,16.07,Potassium pivalate,JackiePhos,Butyornitrile -1378,O=C([O-])C(C)(C)C.[K+],C[C@]1(O2)O[C@](C[C@]2(C)P3C4=CC=CC=C4)(C)O[C@]3(C)C1,CCCC#N,0.057,120,77.52,Potassium pivalate,SCHEMBL15068049,Butyornitrile -1379,O=C([O-])C(C)(C)C.[K+],CP(C)C1=CC=CC=C1,CCCC#N,0.057,120,0,Potassium pivalate,Me2PPh,Butyornitrile -1380,O=C([O-])C.[Cs+],P(C1=CC=CO1)(C2=CC=CO2)C3=CC=CO3,CCCC#N,0.057,120,25.45,Cesium acetate,P(2-furyl)3,Butyornitrile -1381,O=C([O-])C.[Cs+],CP(C1=CC=CC=C1)C2=CC=CC=C2,CCCC#N,0.057,120,0,Cesium acetate,Methyldiphenylphosphine,Butyornitrile -1382,O=C([O-])C.[Cs+],CC(OC1=C(P(C2CCCCC2)C3CCCCC3)C(OC(C)C)=CC=C1)C,CCCC#N,0.057,120,49.09,Cesium acetate,1268824-69-6,Butyornitrile -1383,O=C([O-])C.[Cs+],FC(F)(F)C1=CC(P(C2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C(OC)=CC=C2OC)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C(F)(F)F)=C1,CCCC#N,0.057,120,23.23,Cesium acetate,JackiePhos,Butyornitrile -1384,O=C([O-])C.[Cs+],C[C@]1(O2)O[C@](C[C@]2(C)P3C4=CC=CC=C4)(C)O[C@]3(C)C1,CCCC#N,0.057,120,50.74,Cesium acetate,SCHEMBL15068049,Butyornitrile -1385,O=C([O-])C.[Cs+],CP(C)C1=CC=CC=C1,CCCC#N,0.057,120,0,Cesium acetate,Me2PPh,Butyornitrile -1386,O=C([O-])C(C)(C)C.[Cs+],P(C1=CC=CO1)(C2=CC=CO2)C3=CC=CO3,CCCC#N,0.057,120,23.81,Cesium pivalate,P(2-furyl)3,Butyornitrile -1387,O=C([O-])C(C)(C)C.[Cs+],CP(C1=CC=CC=C1)C2=CC=CC=C2,CCCC#N,0.057,120,0,Cesium pivalate,Methyldiphenylphosphine,Butyornitrile -1388,O=C([O-])C(C)(C)C.[Cs+],CC(OC1=C(P(C2CCCCC2)C3CCCCC3)C(OC(C)C)=CC=C1)C,CCCC#N,0.057,120,58.13,Cesium pivalate,1268824-69-6,Butyornitrile -1389,O=C([O-])C(C)(C)C.[Cs+],FC(F)(F)C1=CC(P(C2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C(OC)=CC=C2OC)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C(F)(F)F)=C1,CCCC#N,0.057,120,11.26,Cesium pivalate,JackiePhos,Butyornitrile -1390,O=C([O-])C(C)(C)C.[Cs+],C[C@]1(O2)O[C@](C[C@]2(C)P3C4=CC=CC=C4)(C)O[C@]3(C)C1,CCCC#N,0.057,120,75.46,Cesium pivalate,SCHEMBL15068049,Butyornitrile -1391,O=C([O-])C(C)(C)C.[Cs+],CP(C)C1=CC=CC=C1,CCCC#N,0.057,120,0,Cesium pivalate,Me2PPh,Butyornitrile +1368,O=C([O-])C.[K+],P(C1=CC=CO1)(C2=CC=CO2)C3=CC=CO3,CCCC#N,0.057,120,12.25,Potassium acetate,P(2-furyl)3,Butyronitrile +1369,O=C([O-])C.[K+],CP(C1=CC=CC=C1)C2=CC=CC=C2,CCCC#N,0.057,120,0,Potassium acetate,Methyldiphenylphosphine,Butyronitrile +1370,O=C([O-])C.[K+],CC(OC1=C(P(C2CCCCC2)C3CCCCC3)C(OC(C)C)=CC=C1)C,CCCC#N,0.057,120,20.95,Potassium acetate,1268824-69-6,Butyronitrile +1371,O=C([O-])C.[K+],FC(F)(F)C1=CC(P(C2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C(OC)=CC=C2OC)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C(F)(F)F)=C1,CCCC#N,0.057,120,21.88,Potassium acetate,JackiePhos,Butyronitrile +1372,O=C([O-])C.[K+],C[C@]1(O2)O[C@](C[C@]2(C)P3C4=CC=CC=C4)(C)O[C@]3(C)C1,CCCC#N,0.057,120,76.66,Potassium acetate,SCHEMBL15068049,Butyronitrile +1373,O=C([O-])C.[K+],CP(C)C1=CC=CC=C1,CCCC#N,0.057,120,0,Potassium acetate,Me2PPh,Butyronitrile +1374,O=C([O-])C(C)(C)C.[K+],P(C1=CC=CO1)(C2=CC=CO2)C3=CC=CO3,CCCC#N,0.057,120,31.53,Potassium pivalate,P(2-furyl)3,Butyronitrile +1375,O=C([O-])C(C)(C)C.[K+],CP(C1=CC=CC=C1)C2=CC=CC=C2,CCCC#N,0.057,120,0,Potassium pivalate,Methyldiphenylphosphine,Butyronitrile +1376,O=C([O-])C(C)(C)C.[K+],CC(OC1=C(P(C2CCCCC2)C3CCCCC3)C(OC(C)C)=CC=C1)C,CCCC#N,0.057,120,64.48,Potassium pivalate,1268824-69-6,Butyronitrile +1377,O=C([O-])C(C)(C)C.[K+],FC(F)(F)C1=CC(P(C2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C(OC)=CC=C2OC)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C(F)(F)F)=C1,CCCC#N,0.057,120,16.07,Potassium pivalate,JackiePhos,Butyronitrile +1378,O=C([O-])C(C)(C)C.[K+],C[C@]1(O2)O[C@](C[C@]2(C)P3C4=CC=CC=C4)(C)O[C@]3(C)C1,CCCC#N,0.057,120,77.52,Potassium pivalate,SCHEMBL15068049,Butyronitrile +1379,O=C([O-])C(C)(C)C.[K+],CP(C)C1=CC=CC=C1,CCCC#N,0.057,120,0,Potassium pivalate,Me2PPh,Butyronitrile +1380,O=C([O-])C.[Cs+],P(C1=CC=CO1)(C2=CC=CO2)C3=CC=CO3,CCCC#N,0.057,120,25.45,Cesium acetate,P(2-furyl)3,Butyronitrile +1381,O=C([O-])C.[Cs+],CP(C1=CC=CC=C1)C2=CC=CC=C2,CCCC#N,0.057,120,0,Cesium acetate,Methyldiphenylphosphine,Butyronitrile +1382,O=C([O-])C.[Cs+],CC(OC1=C(P(C2CCCCC2)C3CCCCC3)C(OC(C)C)=CC=C1)C,CCCC#N,0.057,120,49.09,Cesium acetate,1268824-69-6,Butyronitrile +1383,O=C([O-])C.[Cs+],FC(F)(F)C1=CC(P(C2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C(OC)=CC=C2OC)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C(F)(F)F)=C1,CCCC#N,0.057,120,23.23,Cesium acetate,JackiePhos,Butyronitrile +1384,O=C([O-])C.[Cs+],C[C@]1(O2)O[C@](C[C@]2(C)P3C4=CC=CC=C4)(C)O[C@]3(C)C1,CCCC#N,0.057,120,50.74,Cesium acetate,SCHEMBL15068049,Butyronitrile +1385,O=C([O-])C.[Cs+],CP(C)C1=CC=CC=C1,CCCC#N,0.057,120,0,Cesium acetate,Me2PPh,Butyronitrile +1386,O=C([O-])C(C)(C)C.[Cs+],P(C1=CC=CO1)(C2=CC=CO2)C3=CC=CO3,CCCC#N,0.057,120,23.81,Cesium pivalate,P(2-furyl)3,Butyronitrile +1387,O=C([O-])C(C)(C)C.[Cs+],CP(C1=CC=CC=C1)C2=CC=CC=C2,CCCC#N,0.057,120,0,Cesium pivalate,Methyldiphenylphosphine,Butyronitrile +1388,O=C([O-])C(C)(C)C.[Cs+],CC(OC1=C(P(C2CCCCC2)C3CCCCC3)C(OC(C)C)=CC=C1)C,CCCC#N,0.057,120,58.13,Cesium pivalate,1268824-69-6,Butyronitrile +1389,O=C([O-])C(C)(C)C.[Cs+],FC(F)(F)C1=CC(P(C2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C(OC)=CC=C2OC)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C(F)(F)F)=C1,CCCC#N,0.057,120,11.26,Cesium pivalate,JackiePhos,Butyronitrile +1390,O=C([O-])C(C)(C)C.[Cs+],C[C@]1(O2)O[C@](C[C@]2(C)P3C4=CC=CC=C4)(C)O[C@]3(C)C1,CCCC#N,0.057,120,75.46,Cesium pivalate,SCHEMBL15068049,Butyronitrile +1391,O=C([O-])C(C)(C)C.[Cs+],CP(C)C1=CC=CC=C1,CCCC#N,0.057,120,0,Cesium pivalate,Me2PPh,Butyronitrile 1392,O=C([O-])C.[K+],P(C1=CC=CO1)(C2=CC=CO2)C3=CC=CO3,CCCCOC(C)=O,0.057,120,9.35,Potassium acetate,P(2-furyl)3,Butyl Ester 1393,O=C([O-])C.[K+],CP(C1=CC=CC=C1)C2=CC=CC=C2,CCCCOC(C)=O,0.057,120,0,Potassium acetate,Methyldiphenylphosphine,Butyl Ester 1394,O=C([O-])C.[K+],CC(OC1=C(P(C2CCCCC2)C3CCCCC3)C(OC(C)C)=CC=C1)C,CCCCOC(C)=O,0.057,120,0,Potassium acetate,1268824-69-6,Butyl Ester @@ -1463,30 +1463,30 @@ 1461,O=C([O-])C(C)(C)C.[Cs+],FC(F)(F)C1=CC(P(C2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C(OC)=CC=C2OC)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C(F)(F)F)=C1,CC(N(C)C)=O,0.153,90,0.97,Cesium pivalate,JackiePhos,DMAc 1462,O=C([O-])C(C)(C)C.[Cs+],C[C@]1(O2)O[C@](C[C@]2(C)P3C4=CC=CC=C4)(C)O[C@]3(C)C1,CC(N(C)C)=O,0.153,90,84.03,Cesium pivalate,SCHEMBL15068049,DMAc 1463,O=C([O-])C(C)(C)C.[Cs+],CP(C)C1=CC=CC=C1,CC(N(C)C)=O,0.153,90,0,Cesium pivalate,Me2PPh,DMAc -1464,O=C([O-])C.[K+],P(C1=CC=CO1)(C2=CC=CO2)C3=CC=CO3,CCCC#N,0.153,90,5.7,Potassium acetate,P(2-furyl)3,Butyornitrile -1465,O=C([O-])C.[K+],CP(C1=CC=CC=C1)C2=CC=CC=C2,CCCC#N,0.153,90,0,Potassium acetate,Methyldiphenylphosphine,Butyornitrile -1466,O=C([O-])C.[K+],CC(OC1=C(P(C2CCCCC2)C3CCCCC3)C(OC(C)C)=CC=C1)C,CCCC#N,0.153,90,5.26,Potassium acetate,1268824-69-6,Butyornitrile -1467,O=C([O-])C.[K+],FC(F)(F)C1=CC(P(C2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C(OC)=CC=C2OC)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C(F)(F)F)=C1,CCCC#N,0.153,90,24.05,Potassium acetate,JackiePhos,Butyornitrile -1468,O=C([O-])C.[K+],C[C@]1(O2)O[C@](C[C@]2(C)P3C4=CC=CC=C4)(C)O[C@]3(C)C1,CCCC#N,0.153,90,19.99,Potassium acetate,SCHEMBL15068049,Butyornitrile -1469,O=C([O-])C.[K+],CP(C)C1=CC=CC=C1,CCCC#N,0.153,90,0,Potassium acetate,Me2PPh,Butyornitrile -1470,O=C([O-])C(C)(C)C.[K+],P(C1=CC=CO1)(C2=CC=CO2)C3=CC=CO3,CCCC#N,0.153,90,52.2,Potassium pivalate,P(2-furyl)3,Butyornitrile -1471,O=C([O-])C(C)(C)C.[K+],CP(C1=CC=CC=C1)C2=CC=CC=C2,CCCC#N,0.153,90,0,Potassium pivalate,Methyldiphenylphosphine,Butyornitrile -1472,O=C([O-])C(C)(C)C.[K+],CC(OC1=C(P(C2CCCCC2)C3CCCCC3)C(OC(C)C)=CC=C1)C,CCCC#N,0.153,90,14.99,Potassium pivalate,1268824-69-6,Butyornitrile -1473,O=C([O-])C(C)(C)C.[K+],FC(F)(F)C1=CC(P(C2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C(OC)=CC=C2OC)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C(F)(F)F)=C1,CCCC#N,0.153,90,22.3,Potassium pivalate,JackiePhos,Butyornitrile -1474,O=C([O-])C(C)(C)C.[K+],C[C@]1(O2)O[C@](C[C@]2(C)P3C4=CC=CC=C4)(C)O[C@]3(C)C1,CCCC#N,0.153,90,52.23,Potassium pivalate,SCHEMBL15068049,Butyornitrile -1475,O=C([O-])C(C)(C)C.[K+],CP(C)C1=CC=CC=C1,CCCC#N,0.153,90,0,Potassium pivalate,Me2PPh,Butyornitrile -1476,O=C([O-])C.[Cs+],P(C1=CC=CO1)(C2=CC=CO2)C3=CC=CO3,CCCC#N,0.153,90,29.45,Cesium acetate,P(2-furyl)3,Butyornitrile -1477,O=C([O-])C.[Cs+],CP(C1=CC=CC=C1)C2=CC=CC=C2,CCCC#N,0.153,90,0,Cesium acetate,Methyldiphenylphosphine,Butyornitrile -1478,O=C([O-])C.[Cs+],CC(OC1=C(P(C2CCCCC2)C3CCCCC3)C(OC(C)C)=CC=C1)C,CCCC#N,0.153,90,16.44,Cesium acetate,1268824-69-6,Butyornitrile -1479,O=C([O-])C.[Cs+],FC(F)(F)C1=CC(P(C2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C(OC)=CC=C2OC)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C(F)(F)F)=C1,CCCC#N,0.153,90,36.32,Cesium acetate,JackiePhos,Butyornitrile -1480,O=C([O-])C.[Cs+],C[C@]1(O2)O[C@](C[C@]2(C)P3C4=CC=CC=C4)(C)O[C@]3(C)C1,CCCC#N,0.153,90,63.2,Cesium acetate,SCHEMBL15068049,Butyornitrile -1481,O=C([O-])C.[Cs+],CP(C)C1=CC=CC=C1,CCCC#N,0.153,90,0,Cesium acetate,Me2PPh,Butyornitrile -1482,O=C([O-])C(C)(C)C.[Cs+],P(C1=CC=CO1)(C2=CC=CO2)C3=CC=CO3,CCCC#N,0.153,90,44.4,Cesium pivalate,P(2-furyl)3,Butyornitrile -1483,O=C([O-])C(C)(C)C.[Cs+],CP(C1=CC=CC=C1)C2=CC=CC=C2,CCCC#N,0.153,90,0,Cesium pivalate,Methyldiphenylphosphine,Butyornitrile -1484,O=C([O-])C(C)(C)C.[Cs+],CC(OC1=C(P(C2CCCCC2)C3CCCCC3)C(OC(C)C)=CC=C1)C,CCCC#N,0.153,90,18.19,Cesium pivalate,1268824-69-6,Butyornitrile -1485,O=C([O-])C(C)(C)C.[Cs+],FC(F)(F)C1=CC(P(C2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C(OC)=CC=C2OC)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C(F)(F)F)=C1,CCCC#N,0.153,90,16.91,Cesium pivalate,JackiePhos,Butyornitrile -1486,O=C([O-])C(C)(C)C.[Cs+],C[C@]1(O2)O[C@](C[C@]2(C)P3C4=CC=CC=C4)(C)O[C@]3(C)C1,CCCC#N,0.153,90,36.73,Cesium pivalate,SCHEMBL15068049,Butyornitrile -1487,O=C([O-])C(C)(C)C.[Cs+],CP(C)C1=CC=CC=C1,CCCC#N,0.153,90,0,Cesium pivalate,Me2PPh,Butyornitrile +1464,O=C([O-])C.[K+],P(C1=CC=CO1)(C2=CC=CO2)C3=CC=CO3,CCCC#N,0.153,90,5.7,Potassium acetate,P(2-furyl)3,Butyronitrile +1465,O=C([O-])C.[K+],CP(C1=CC=CC=C1)C2=CC=CC=C2,CCCC#N,0.153,90,0,Potassium acetate,Methyldiphenylphosphine,Butyronitrile +1466,O=C([O-])C.[K+],CC(OC1=C(P(C2CCCCC2)C3CCCCC3)C(OC(C)C)=CC=C1)C,CCCC#N,0.153,90,5.26,Potassium acetate,1268824-69-6,Butyronitrile +1467,O=C([O-])C.[K+],FC(F)(F)C1=CC(P(C2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C(OC)=CC=C2OC)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C(F)(F)F)=C1,CCCC#N,0.153,90,24.05,Potassium acetate,JackiePhos,Butyronitrile +1468,O=C([O-])C.[K+],C[C@]1(O2)O[C@](C[C@]2(C)P3C4=CC=CC=C4)(C)O[C@]3(C)C1,CCCC#N,0.153,90,19.99,Potassium acetate,SCHEMBL15068049,Butyronitrile +1469,O=C([O-])C.[K+],CP(C)C1=CC=CC=C1,CCCC#N,0.153,90,0,Potassium acetate,Me2PPh,Butyronitrile +1470,O=C([O-])C(C)(C)C.[K+],P(C1=CC=CO1)(C2=CC=CO2)C3=CC=CO3,CCCC#N,0.153,90,52.2,Potassium pivalate,P(2-furyl)3,Butyronitrile +1471,O=C([O-])C(C)(C)C.[K+],CP(C1=CC=CC=C1)C2=CC=CC=C2,CCCC#N,0.153,90,0,Potassium pivalate,Methyldiphenylphosphine,Butyronitrile +1472,O=C([O-])C(C)(C)C.[K+],CC(OC1=C(P(C2CCCCC2)C3CCCCC3)C(OC(C)C)=CC=C1)C,CCCC#N,0.153,90,14.99,Potassium pivalate,1268824-69-6,Butyronitrile +1473,O=C([O-])C(C)(C)C.[K+],FC(F)(F)C1=CC(P(C2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C(OC)=CC=C2OC)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C(F)(F)F)=C1,CCCC#N,0.153,90,22.3,Potassium pivalate,JackiePhos,Butyronitrile +1474,O=C([O-])C(C)(C)C.[K+],C[C@]1(O2)O[C@](C[C@]2(C)P3C4=CC=CC=C4)(C)O[C@]3(C)C1,CCCC#N,0.153,90,52.23,Potassium pivalate,SCHEMBL15068049,Butyronitrile +1475,O=C([O-])C(C)(C)C.[K+],CP(C)C1=CC=CC=C1,CCCC#N,0.153,90,0,Potassium pivalate,Me2PPh,Butyronitrile +1476,O=C([O-])C.[Cs+],P(C1=CC=CO1)(C2=CC=CO2)C3=CC=CO3,CCCC#N,0.153,90,29.45,Cesium acetate,P(2-furyl)3,Butyronitrile +1477,O=C([O-])C.[Cs+],CP(C1=CC=CC=C1)C2=CC=CC=C2,CCCC#N,0.153,90,0,Cesium acetate,Methyldiphenylphosphine,Butyronitrile +1478,O=C([O-])C.[Cs+],CC(OC1=C(P(C2CCCCC2)C3CCCCC3)C(OC(C)C)=CC=C1)C,CCCC#N,0.153,90,16.44,Cesium acetate,1268824-69-6,Butyronitrile +1479,O=C([O-])C.[Cs+],FC(F)(F)C1=CC(P(C2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C(OC)=CC=C2OC)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C(F)(F)F)=C1,CCCC#N,0.153,90,36.32,Cesium acetate,JackiePhos,Butyronitrile +1480,O=C([O-])C.[Cs+],C[C@]1(O2)O[C@](C[C@]2(C)P3C4=CC=CC=C4)(C)O[C@]3(C)C1,CCCC#N,0.153,90,63.2,Cesium acetate,SCHEMBL15068049,Butyronitrile +1481,O=C([O-])C.[Cs+],CP(C)C1=CC=CC=C1,CCCC#N,0.153,90,0,Cesium acetate,Me2PPh,Butyronitrile +1482,O=C([O-])C(C)(C)C.[Cs+],P(C1=CC=CO1)(C2=CC=CO2)C3=CC=CO3,CCCC#N,0.153,90,44.4,Cesium pivalate,P(2-furyl)3,Butyronitrile +1483,O=C([O-])C(C)(C)C.[Cs+],CP(C1=CC=CC=C1)C2=CC=CC=C2,CCCC#N,0.153,90,0,Cesium pivalate,Methyldiphenylphosphine,Butyronitrile +1484,O=C([O-])C(C)(C)C.[Cs+],CC(OC1=C(P(C2CCCCC2)C3CCCCC3)C(OC(C)C)=CC=C1)C,CCCC#N,0.153,90,18.19,Cesium pivalate,1268824-69-6,Butyronitrile +1485,O=C([O-])C(C)(C)C.[Cs+],FC(F)(F)C1=CC(P(C2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C(OC)=CC=C2OC)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C(F)(F)F)=C1,CCCC#N,0.153,90,16.91,Cesium pivalate,JackiePhos,Butyronitrile +1486,O=C([O-])C(C)(C)C.[Cs+],C[C@]1(O2)O[C@](C[C@]2(C)P3C4=CC=CC=C4)(C)O[C@]3(C)C1,CCCC#N,0.153,90,36.73,Cesium pivalate,SCHEMBL15068049,Butyronitrile +1487,O=C([O-])C(C)(C)C.[Cs+],CP(C)C1=CC=CC=C1,CCCC#N,0.153,90,0,Cesium pivalate,Me2PPh,Butyronitrile 1488,O=C([O-])C.[K+],P(C1=CC=CO1)(C2=CC=CO2)C3=CC=CO3,CCCCOC(C)=O,0.153,90,10.04,Potassium acetate,P(2-furyl)3,Butyl Ester 1489,O=C([O-])C.[K+],CP(C1=CC=CC=C1)C2=CC=CC=C2,CCCCOC(C)=O,0.153,90,0,Potassium acetate,Methyldiphenylphosphine,Butyl Ester 1490,O=C([O-])C.[K+],CC(OC1=C(P(C2CCCCC2)C3CCCCC3)C(OC(C)C)=CC=C1)C,CCCCOC(C)=O,0.153,90,0,Potassium acetate,1268824-69-6,Butyl Ester @@ -1559,30 +1559,30 @@ 1557,O=C([O-])C(C)(C)C.[Cs+],FC(F)(F)C1=CC(P(C2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C(OC)=CC=C2OC)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C(F)(F)F)=C1,CC(N(C)C)=O,0.153,105,2.84,Cesium pivalate,JackiePhos,DMAc 1558,O=C([O-])C(C)(C)C.[Cs+],C[C@]1(O2)O[C@](C[C@]2(C)P3C4=CC=CC=C4)(C)O[C@]3(C)C1,CC(N(C)C)=O,0.153,105,100,Cesium pivalate,SCHEMBL15068049,DMAc 1559,O=C([O-])C(C)(C)C.[Cs+],CP(C)C1=CC=CC=C1,CC(N(C)C)=O,0.153,105,0,Cesium pivalate,Me2PPh,DMAc -1560,O=C([O-])C.[K+],P(C1=CC=CO1)(C2=CC=CO2)C3=CC=CO3,CCCC#N,0.153,105,11.61,Potassium acetate,P(2-furyl)3,Butyornitrile -1561,O=C([O-])C.[K+],CP(C1=CC=CC=C1)C2=CC=CC=C2,CCCC#N,0.153,105,0,Potassium acetate,Methyldiphenylphosphine,Butyornitrile -1562,O=C([O-])C.[K+],CC(OC1=C(P(C2CCCCC2)C3CCCCC3)C(OC(C)C)=CC=C1)C,CCCC#N,0.153,105,11.6,Potassium acetate,1268824-69-6,Butyornitrile -1563,O=C([O-])C.[K+],FC(F)(F)C1=CC(P(C2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C(OC)=CC=C2OC)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C(F)(F)F)=C1,CCCC#N,0.153,105,21.86,Potassium acetate,JackiePhos,Butyornitrile -1564,O=C([O-])C.[K+],C[C@]1(O2)O[C@](C[C@]2(C)P3C4=CC=CC=C4)(C)O[C@]3(C)C1,CCCC#N,0.153,105,50.75,Potassium acetate,SCHEMBL15068049,Butyornitrile -1565,O=C([O-])C.[K+],CP(C)C1=CC=CC=C1,CCCC#N,0.153,105,0,Potassium acetate,Me2PPh,Butyornitrile -1566,O=C([O-])C(C)(C)C.[K+],P(C1=CC=CO1)(C2=CC=CO2)C3=CC=CO3,CCCC#N,0.153,105,57.68,Potassium pivalate,P(2-furyl)3,Butyornitrile -1567,O=C([O-])C(C)(C)C.[K+],CP(C1=CC=CC=C1)C2=CC=CC=C2,CCCC#N,0.153,105,0,Potassium pivalate,Methyldiphenylphosphine,Butyornitrile -1568,O=C([O-])C(C)(C)C.[K+],CC(OC1=C(P(C2CCCCC2)C3CCCCC3)C(OC(C)C)=CC=C1)C,CCCC#N,0.153,105,30.77,Potassium pivalate,1268824-69-6,Butyornitrile -1569,O=C([O-])C(C)(C)C.[K+],FC(F)(F)C1=CC(P(C2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C(OC)=CC=C2OC)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C(F)(F)F)=C1,CCCC#N,0.153,105,23.1,Potassium pivalate,JackiePhos,Butyornitrile -1570,O=C([O-])C(C)(C)C.[K+],C[C@]1(O2)O[C@](C[C@]2(C)P3C4=CC=CC=C4)(C)O[C@]3(C)C1,CCCC#N,0.153,105,69.2,Potassium pivalate,SCHEMBL15068049,Butyornitrile -1571,O=C([O-])C(C)(C)C.[K+],CP(C)C1=CC=CC=C1,CCCC#N,0.153,105,0,Potassium pivalate,Me2PPh,Butyornitrile -1572,O=C([O-])C.[Cs+],P(C1=CC=CO1)(C2=CC=CO2)C3=CC=CO3,CCCC#N,0.153,105,31.29,Cesium acetate,P(2-furyl)3,Butyornitrile -1573,O=C([O-])C.[Cs+],CP(C1=CC=CC=C1)C2=CC=CC=C2,CCCC#N,0.153,105,0,Cesium acetate,Methyldiphenylphosphine,Butyornitrile -1574,O=C([O-])C.[Cs+],CC(OC1=C(P(C2CCCCC2)C3CCCCC3)C(OC(C)C)=CC=C1)C,CCCC#N,0.153,105,28.37,Cesium acetate,1268824-69-6,Butyornitrile -1575,O=C([O-])C.[Cs+],FC(F)(F)C1=CC(P(C2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C(OC)=CC=C2OC)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C(F)(F)F)=C1,CCCC#N,0.153,105,32.74,Cesium acetate,JackiePhos,Butyornitrile -1576,O=C([O-])C.[Cs+],C[C@]1(O2)O[C@](C[C@]2(C)P3C4=CC=CC=C4)(C)O[C@]3(C)C1,CCCC#N,0.153,105,96.38,Cesium acetate,SCHEMBL15068049,Butyornitrile -1577,O=C([O-])C.[Cs+],CP(C)C1=CC=CC=C1,CCCC#N,0.153,105,0,Cesium acetate,Me2PPh,Butyornitrile -1578,O=C([O-])C(C)(C)C.[Cs+],P(C1=CC=CO1)(C2=CC=CO2)C3=CC=CO3,CCCC#N,0.153,105,52.69,Cesium pivalate,P(2-furyl)3,Butyornitrile -1579,O=C([O-])C(C)(C)C.[Cs+],CP(C1=CC=CC=C1)C2=CC=CC=C2,CCCC#N,0.153,105,0,Cesium pivalate,Methyldiphenylphosphine,Butyornitrile -1580,O=C([O-])C(C)(C)C.[Cs+],CC(OC1=C(P(C2CCCCC2)C3CCCCC3)C(OC(C)C)=CC=C1)C,CCCC#N,0.153,105,29.82,Cesium pivalate,1268824-69-6,Butyornitrile -1581,O=C([O-])C(C)(C)C.[Cs+],FC(F)(F)C1=CC(P(C2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C(OC)=CC=C2OC)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C(F)(F)F)=C1,CCCC#N,0.153,105,13.99,Cesium pivalate,JackiePhos,Butyornitrile -1582,O=C([O-])C(C)(C)C.[Cs+],C[C@]1(O2)O[C@](C[C@]2(C)P3C4=CC=CC=C4)(C)O[C@]3(C)C1,CCCC#N,0.153,105,53.52,Cesium pivalate,SCHEMBL15068049,Butyornitrile -1583,O=C([O-])C(C)(C)C.[Cs+],CP(C)C1=CC=CC=C1,CCCC#N,0.153,105,0,Cesium pivalate,Me2PPh,Butyornitrile +1560,O=C([O-])C.[K+],P(C1=CC=CO1)(C2=CC=CO2)C3=CC=CO3,CCCC#N,0.153,105,11.61,Potassium acetate,P(2-furyl)3,Butyronitrile +1561,O=C([O-])C.[K+],CP(C1=CC=CC=C1)C2=CC=CC=C2,CCCC#N,0.153,105,0,Potassium acetate,Methyldiphenylphosphine,Butyronitrile +1562,O=C([O-])C.[K+],CC(OC1=C(P(C2CCCCC2)C3CCCCC3)C(OC(C)C)=CC=C1)C,CCCC#N,0.153,105,11.6,Potassium acetate,1268824-69-6,Butyronitrile +1563,O=C([O-])C.[K+],FC(F)(F)C1=CC(P(C2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C(OC)=CC=C2OC)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C(F)(F)F)=C1,CCCC#N,0.153,105,21.86,Potassium acetate,JackiePhos,Butyronitrile +1564,O=C([O-])C.[K+],C[C@]1(O2)O[C@](C[C@]2(C)P3C4=CC=CC=C4)(C)O[C@]3(C)C1,CCCC#N,0.153,105,50.75,Potassium acetate,SCHEMBL15068049,Butyronitrile +1565,O=C([O-])C.[K+],CP(C)C1=CC=CC=C1,CCCC#N,0.153,105,0,Potassium acetate,Me2PPh,Butyronitrile +1566,O=C([O-])C(C)(C)C.[K+],P(C1=CC=CO1)(C2=CC=CO2)C3=CC=CO3,CCCC#N,0.153,105,57.68,Potassium pivalate,P(2-furyl)3,Butyronitrile +1567,O=C([O-])C(C)(C)C.[K+],CP(C1=CC=CC=C1)C2=CC=CC=C2,CCCC#N,0.153,105,0,Potassium pivalate,Methyldiphenylphosphine,Butyronitrile +1568,O=C([O-])C(C)(C)C.[K+],CC(OC1=C(P(C2CCCCC2)C3CCCCC3)C(OC(C)C)=CC=C1)C,CCCC#N,0.153,105,30.77,Potassium pivalate,1268824-69-6,Butyronitrile +1569,O=C([O-])C(C)(C)C.[K+],FC(F)(F)C1=CC(P(C2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C(OC)=CC=C2OC)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C(F)(F)F)=C1,CCCC#N,0.153,105,23.1,Potassium pivalate,JackiePhos,Butyronitrile +1570,O=C([O-])C(C)(C)C.[K+],C[C@]1(O2)O[C@](C[C@]2(C)P3C4=CC=CC=C4)(C)O[C@]3(C)C1,CCCC#N,0.153,105,69.2,Potassium pivalate,SCHEMBL15068049,Butyronitrile +1571,O=C([O-])C(C)(C)C.[K+],CP(C)C1=CC=CC=C1,CCCC#N,0.153,105,0,Potassium pivalate,Me2PPh,Butyronitrile +1572,O=C([O-])C.[Cs+],P(C1=CC=CO1)(C2=CC=CO2)C3=CC=CO3,CCCC#N,0.153,105,31.29,Cesium acetate,P(2-furyl)3,Butyronitrile +1573,O=C([O-])C.[Cs+],CP(C1=CC=CC=C1)C2=CC=CC=C2,CCCC#N,0.153,105,0,Cesium acetate,Methyldiphenylphosphine,Butyronitrile +1574,O=C([O-])C.[Cs+],CC(OC1=C(P(C2CCCCC2)C3CCCCC3)C(OC(C)C)=CC=C1)C,CCCC#N,0.153,105,28.37,Cesium acetate,1268824-69-6,Butyronitrile +1575,O=C([O-])C.[Cs+],FC(F)(F)C1=CC(P(C2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C(OC)=CC=C2OC)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C(F)(F)F)=C1,CCCC#N,0.153,105,32.74,Cesium acetate,JackiePhos,Butyronitrile +1576,O=C([O-])C.[Cs+],C[C@]1(O2)O[C@](C[C@]2(C)P3C4=CC=CC=C4)(C)O[C@]3(C)C1,CCCC#N,0.153,105,96.38,Cesium acetate,SCHEMBL15068049,Butyronitrile +1577,O=C([O-])C.[Cs+],CP(C)C1=CC=CC=C1,CCCC#N,0.153,105,0,Cesium acetate,Me2PPh,Butyronitrile +1578,O=C([O-])C(C)(C)C.[Cs+],P(C1=CC=CO1)(C2=CC=CO2)C3=CC=CO3,CCCC#N,0.153,105,52.69,Cesium pivalate,P(2-furyl)3,Butyronitrile +1579,O=C([O-])C(C)(C)C.[Cs+],CP(C1=CC=CC=C1)C2=CC=CC=C2,CCCC#N,0.153,105,0,Cesium pivalate,Methyldiphenylphosphine,Butyronitrile +1580,O=C([O-])C(C)(C)C.[Cs+],CC(OC1=C(P(C2CCCCC2)C3CCCCC3)C(OC(C)C)=CC=C1)C,CCCC#N,0.153,105,29.82,Cesium pivalate,1268824-69-6,Butyronitrile +1581,O=C([O-])C(C)(C)C.[Cs+],FC(F)(F)C1=CC(P(C2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C(OC)=CC=C2OC)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C(F)(F)F)=C1,CCCC#N,0.153,105,13.99,Cesium pivalate,JackiePhos,Butyronitrile +1582,O=C([O-])C(C)(C)C.[Cs+],C[C@]1(O2)O[C@](C[C@]2(C)P3C4=CC=CC=C4)(C)O[C@]3(C)C1,CCCC#N,0.153,105,53.52,Cesium pivalate,SCHEMBL15068049,Butyronitrile +1583,O=C([O-])C(C)(C)C.[Cs+],CP(C)C1=CC=CC=C1,CCCC#N,0.153,105,0,Cesium pivalate,Me2PPh,Butyronitrile 1584,O=C([O-])C.[K+],P(C1=CC=CO1)(C2=CC=CO2)C3=CC=CO3,CCCCOC(C)=O,0.153,105,14.19,Potassium acetate,P(2-furyl)3,Butyl Ester 1585,O=C([O-])C.[K+],CP(C1=CC=CC=C1)C2=CC=CC=C2,CCCCOC(C)=O,0.153,105,0,Potassium acetate,Methyldiphenylphosphine,Butyl Ester 1586,O=C([O-])C.[K+],CC(OC1=C(P(C2CCCCC2)C3CCCCC3)C(OC(C)C)=CC=C1)C,CCCCOC(C)=O,0.153,105,1.31,Potassium acetate,1268824-69-6,Butyl Ester @@ -1655,30 +1655,30 @@ 1653,O=C([O-])C(C)(C)C.[Cs+],FC(F)(F)C1=CC(P(C2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C(OC)=CC=C2OC)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C(F)(F)F)=C1,CC(N(C)C)=O,0.153,120,5.65,Cesium pivalate,JackiePhos,DMAc 1654,O=C([O-])C(C)(C)C.[Cs+],C[C@]1(O2)O[C@](C[C@]2(C)P3C4=CC=CC=C4)(C)O[C@]3(C)C1,CC(N(C)C)=O,0.153,120,92.19,Cesium pivalate,SCHEMBL15068049,DMAc 1655,O=C([O-])C(C)(C)C.[Cs+],CP(C)C1=CC=CC=C1,CC(N(C)C)=O,0.153,120,0,Cesium pivalate,Me2PPh,DMAc -1656,O=C([O-])C.[K+],P(C1=CC=CO1)(C2=CC=CO2)C3=CC=CO3,CCCC#N,0.153,120,3.04,Potassium acetate,P(2-furyl)3,Butyornitrile -1657,O=C([O-])C.[K+],CP(C1=CC=CC=C1)C2=CC=CC=C2,CCCC#N,0.153,120,0,Potassium acetate,Methyldiphenylphosphine,Butyornitrile -1658,O=C([O-])C.[K+],CC(OC1=C(P(C2CCCCC2)C3CCCCC3)C(OC(C)C)=CC=C1)C,CCCC#N,0.153,120,19.95,Potassium acetate,1268824-69-6,Butyornitrile -1659,O=C([O-])C.[K+],FC(F)(F)C1=CC(P(C2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C(OC)=CC=C2OC)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C(F)(F)F)=C1,CCCC#N,0.153,120,20.72,Potassium acetate,JackiePhos,Butyornitrile -1660,O=C([O-])C.[K+],C[C@]1(O2)O[C@](C[C@]2(C)P3C4=CC=CC=C4)(C)O[C@]3(C)C1,CCCC#N,0.153,120,80.86,Potassium acetate,SCHEMBL15068049,Butyornitrile -1661,O=C([O-])C.[K+],CP(C)C1=CC=CC=C1,CCCC#N,0.153,120,0,Potassium acetate,Me2PPh,Butyornitrile -1662,O=C([O-])C(C)(C)C.[K+],P(C1=CC=CO1)(C2=CC=CO2)C3=CC=CO3,CCCC#N,0.153,120,53.11,Potassium pivalate,P(2-furyl)3,Butyornitrile -1663,O=C([O-])C(C)(C)C.[K+],CP(C1=CC=CC=C1)C2=CC=CC=C2,CCCC#N,0.153,120,0,Potassium pivalate,Methyldiphenylphosphine,Butyornitrile -1664,O=C([O-])C(C)(C)C.[K+],CC(OC1=C(P(C2CCCCC2)C3CCCCC3)C(OC(C)C)=CC=C1)C,CCCC#N,0.153,120,45.37,Potassium pivalate,1268824-69-6,Butyornitrile -1665,O=C([O-])C(C)(C)C.[K+],FC(F)(F)C1=CC(P(C2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C(OC)=CC=C2OC)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C(F)(F)F)=C1,CCCC#N,0.153,120,20.51,Potassium pivalate,JackiePhos,Butyornitrile -1666,O=C([O-])C(C)(C)C.[K+],C[C@]1(O2)O[C@](C[C@]2(C)P3C4=CC=CC=C4)(C)O[C@]3(C)C1,CCCC#N,0.153,120,80.65,Potassium pivalate,SCHEMBL15068049,Butyornitrile -1667,O=C([O-])C(C)(C)C.[K+],CP(C)C1=CC=CC=C1,CCCC#N,0.153,120,0,Potassium pivalate,Me2PPh,Butyornitrile -1668,O=C([O-])C.[Cs+],P(C1=CC=CO1)(C2=CC=CO2)C3=CC=CO3,CCCC#N,0.153,120,30.17,Cesium acetate,P(2-furyl)3,Butyornitrile -1669,O=C([O-])C.[Cs+],CP(C1=CC=CC=C1)C2=CC=CC=C2,CCCC#N,0.153,120,0,Cesium acetate,Methyldiphenylphosphine,Butyornitrile -1670,O=C([O-])C.[Cs+],CC(OC1=C(P(C2CCCCC2)C3CCCCC3)C(OC(C)C)=CC=C1)C,CCCC#N,0.153,120,36.46,Cesium acetate,1268824-69-6,Butyornitrile -1671,O=C([O-])C.[Cs+],FC(F)(F)C1=CC(P(C2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C(OC)=CC=C2OC)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C(F)(F)F)=C1,CCCC#N,0.153,120,27.41,Cesium acetate,JackiePhos,Butyornitrile -1672,O=C([O-])C.[Cs+],C[C@]1(O2)O[C@](C[C@]2(C)P3C4=CC=CC=C4)(C)O[C@]3(C)C1,CCCC#N,0.153,120,99.98,Cesium acetate,SCHEMBL15068049,Butyornitrile -1673,O=C([O-])C.[Cs+],CP(C)C1=CC=CC=C1,CCCC#N,0.153,120,0,Cesium acetate,Me2PPh,Butyornitrile -1674,O=C([O-])C(C)(C)C.[Cs+],P(C1=CC=CO1)(C2=CC=CO2)C3=CC=CO3,CCCC#N,0.153,120,49.48,Cesium pivalate,P(2-furyl)3,Butyornitrile -1675,O=C([O-])C(C)(C)C.[Cs+],CP(C1=CC=CC=C1)C2=CC=CC=C2,CCCC#N,0.153,120,0,Cesium pivalate,Methyldiphenylphosphine,Butyornitrile -1676,O=C([O-])C(C)(C)C.[Cs+],CC(OC1=C(P(C2CCCCC2)C3CCCCC3)C(OC(C)C)=CC=C1)C,CCCC#N,0.153,120,39.2,Cesium pivalate,1268824-69-6,Butyornitrile -1677,O=C([O-])C(C)(C)C.[Cs+],FC(F)(F)C1=CC(P(C2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C(OC)=CC=C2OC)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C(F)(F)F)=C1,CCCC#N,0.153,120,13.79,Cesium pivalate,JackiePhos,Butyornitrile -1678,O=C([O-])C(C)(C)C.[Cs+],C[C@]1(O2)O[C@](C[C@]2(C)P3C4=CC=CC=C4)(C)O[C@]3(C)C1,CCCC#N,0.153,120,71.81,Cesium pivalate,SCHEMBL15068049,Butyornitrile -1679,O=C([O-])C(C)(C)C.[Cs+],CP(C)C1=CC=CC=C1,CCCC#N,0.153,120,0,Cesium pivalate,Me2PPh,Butyornitrile +1656,O=C([O-])C.[K+],P(C1=CC=CO1)(C2=CC=CO2)C3=CC=CO3,CCCC#N,0.153,120,3.04,Potassium acetate,P(2-furyl)3,Butyronitrile +1657,O=C([O-])C.[K+],CP(C1=CC=CC=C1)C2=CC=CC=C2,CCCC#N,0.153,120,0,Potassium acetate,Methyldiphenylphosphine,Butyronitrile +1658,O=C([O-])C.[K+],CC(OC1=C(P(C2CCCCC2)C3CCCCC3)C(OC(C)C)=CC=C1)C,CCCC#N,0.153,120,19.95,Potassium acetate,1268824-69-6,Butyronitrile +1659,O=C([O-])C.[K+],FC(F)(F)C1=CC(P(C2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C(OC)=CC=C2OC)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C(F)(F)F)=C1,CCCC#N,0.153,120,20.72,Potassium acetate,JackiePhos,Butyronitrile +1660,O=C([O-])C.[K+],C[C@]1(O2)O[C@](C[C@]2(C)P3C4=CC=CC=C4)(C)O[C@]3(C)C1,CCCC#N,0.153,120,80.86,Potassium acetate,SCHEMBL15068049,Butyronitrile +1661,O=C([O-])C.[K+],CP(C)C1=CC=CC=C1,CCCC#N,0.153,120,0,Potassium acetate,Me2PPh,Butyronitrile +1662,O=C([O-])C(C)(C)C.[K+],P(C1=CC=CO1)(C2=CC=CO2)C3=CC=CO3,CCCC#N,0.153,120,53.11,Potassium pivalate,P(2-furyl)3,Butyronitrile +1663,O=C([O-])C(C)(C)C.[K+],CP(C1=CC=CC=C1)C2=CC=CC=C2,CCCC#N,0.153,120,0,Potassium pivalate,Methyldiphenylphosphine,Butyronitrile +1664,O=C([O-])C(C)(C)C.[K+],CC(OC1=C(P(C2CCCCC2)C3CCCCC3)C(OC(C)C)=CC=C1)C,CCCC#N,0.153,120,45.37,Potassium pivalate,1268824-69-6,Butyronitrile +1665,O=C([O-])C(C)(C)C.[K+],FC(F)(F)C1=CC(P(C2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C(OC)=CC=C2OC)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C(F)(F)F)=C1,CCCC#N,0.153,120,20.51,Potassium pivalate,JackiePhos,Butyronitrile +1666,O=C([O-])C(C)(C)C.[K+],C[C@]1(O2)O[C@](C[C@]2(C)P3C4=CC=CC=C4)(C)O[C@]3(C)C1,CCCC#N,0.153,120,80.65,Potassium pivalate,SCHEMBL15068049,Butyronitrile +1667,O=C([O-])C(C)(C)C.[K+],CP(C)C1=CC=CC=C1,CCCC#N,0.153,120,0,Potassium pivalate,Me2PPh,Butyronitrile +1668,O=C([O-])C.[Cs+],P(C1=CC=CO1)(C2=CC=CO2)C3=CC=CO3,CCCC#N,0.153,120,30.17,Cesium acetate,P(2-furyl)3,Butyronitrile +1669,O=C([O-])C.[Cs+],CP(C1=CC=CC=C1)C2=CC=CC=C2,CCCC#N,0.153,120,0,Cesium acetate,Methyldiphenylphosphine,Butyronitrile +1670,O=C([O-])C.[Cs+],CC(OC1=C(P(C2CCCCC2)C3CCCCC3)C(OC(C)C)=CC=C1)C,CCCC#N,0.153,120,36.46,Cesium acetate,1268824-69-6,Butyronitrile +1671,O=C([O-])C.[Cs+],FC(F)(F)C1=CC(P(C2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C(OC)=CC=C2OC)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C(F)(F)F)=C1,CCCC#N,0.153,120,27.41,Cesium acetate,JackiePhos,Butyronitrile +1672,O=C([O-])C.[Cs+],C[C@]1(O2)O[C@](C[C@]2(C)P3C4=CC=CC=C4)(C)O[C@]3(C)C1,CCCC#N,0.153,120,99.98,Cesium acetate,SCHEMBL15068049,Butyronitrile +1673,O=C([O-])C.[Cs+],CP(C)C1=CC=CC=C1,CCCC#N,0.153,120,0,Cesium acetate,Me2PPh,Butyronitrile +1674,O=C([O-])C(C)(C)C.[Cs+],P(C1=CC=CO1)(C2=CC=CO2)C3=CC=CO3,CCCC#N,0.153,120,49.48,Cesium pivalate,P(2-furyl)3,Butyronitrile +1675,O=C([O-])C(C)(C)C.[Cs+],CP(C1=CC=CC=C1)C2=CC=CC=C2,CCCC#N,0.153,120,0,Cesium pivalate,Methyldiphenylphosphine,Butyronitrile +1676,O=C([O-])C(C)(C)C.[Cs+],CC(OC1=C(P(C2CCCCC2)C3CCCCC3)C(OC(C)C)=CC=C1)C,CCCC#N,0.153,120,39.2,Cesium pivalate,1268824-69-6,Butyronitrile +1677,O=C([O-])C(C)(C)C.[Cs+],FC(F)(F)C1=CC(P(C2=C(C3=C(C(C)C)C=C(C(C)C)C=C3C(C)C)C(OC)=CC=C2OC)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4)=CC(C(F)(F)F)=C1,CCCC#N,0.153,120,13.79,Cesium pivalate,JackiePhos,Butyronitrile +1678,O=C([O-])C(C)(C)C.[Cs+],C[C@]1(O2)O[C@](C[C@]2(C)P3C4=CC=CC=C4)(C)O[C@]3(C)C1,CCCC#N,0.153,120,71.81,Cesium pivalate,SCHEMBL15068049,Butyronitrile +1679,O=C([O-])C(C)(C)C.[Cs+],CP(C)C1=CC=CC=C1,CCCC#N,0.153,120,0,Cesium pivalate,Me2PPh,Butyronitrile 1680,O=C([O-])C.[K+],P(C1=CC=CO1)(C2=CC=CO2)C3=CC=CO3,CCCCOC(C)=O,0.153,120,13.12,Potassium acetate,P(2-furyl)3,Butyl Ester 1681,O=C([O-])C.[K+],CP(C1=CC=CC=C1)C2=CC=CC=C2,CCCCOC(C)=O,0.153,120,0,Potassium acetate,Methyldiphenylphosphine,Butyl Ester 1682,O=C([O-])C.[K+],CC(OC1=C(P(C2CCCCC2)C3CCCCC3)C(OC(C)C)=CC=C1)C,CCCCOC(C)=O,0.153,120,8.2,Potassium acetate,1268824-69-6,Butyl Ester From 367b1d9399f2e93ba5501f576f35d618c16a9d14 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Tobias=20Plo=CC=88tz?= Date: Wed, 28 May 2025 08:48:28 +0200 Subject: [PATCH 07/12] feat: add related data support to LLMRecommender This update introduces an optional DataFrame for related data from similar optimization campaigns, enhancing the recommendation process by allowing the model to learn from past experiments. The related data is now included in the prompt construction and output formatting. --- baybe/recommenders/pure/llm/llm.py | 18 ++++++++++++++++++ 1 file changed, 18 insertions(+) diff --git a/baybe/recommenders/pure/llm/llm.py b/baybe/recommenders/pure/llm/llm.py index 3a9f019447..310aeb7f85 100644 --- a/baybe/recommenders/pure/llm/llm.py +++ b/baybe/recommenders/pure/llm/llm.py @@ -54,6 +54,14 @@ {{ measurements.to_string() }} {% endif %} +{% if related_data is not none and not related_data.empty %} +RELATED DATA: +Here is data from other optimization campaigns. +It might be useful to learn from these experiments or not. +Use it as you see fit. +{{ related_data.to_string() }} +{% endif %} + Please suggest {{ batch_size }} new experimental conditions that are likely to improve the optimization objective. For each suggestion, provide: 1. A brief explanation of why you chose these values @@ -231,6 +239,14 @@ class LLMRecommender(RecommenderProtocol): for recovery attempts. """ + related_data: pd.DataFrame | None = field(default=None) + """Optional DataFrame containing data from similar optimization campaigns. + + This data can be used to inform the recommendations by learning from + similar experiments. The DataFrame should have the same parameter columns + as the current experiment. + """ + def _construct_prompt( self, searchspace: SearchSpace, @@ -252,6 +268,7 @@ def _construct_prompt( objective_description=self.objective_description, parameter_descriptions=self.parameter_descriptions, measurements=measurements, + related_data=self.related_data, batch_size=batch_size, format_instructions=self.format_instructions, ) @@ -453,5 +470,6 @@ def __str__(self) -> str: to_string( "Parameter Descriptions", self.parameter_descriptions, single_line=True ), + to_string("Related Data", self.related_data, single_line=True), ] return to_string(self.__class__.__name__, *fields) From 548ee2401235d875d7dd35cb52fe145e91d29375 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Tobias=20Plo=CC=88tz?= Date: Mon, 2 Jun 2025 18:59:51 +0200 Subject: [PATCH 08/12] chore: add LLMRecommender to changelog --- CHANGELOG.md | 1 + 1 file changed, 1 insertion(+) diff --git a/CHANGELOG.md b/CHANGELOG.md index b897eb625e..3198dcf46c 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -13,6 +13,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 control sampling in `farthest_point_sampling` - Flag for toggling parallel computation in `simulate_scenarios` - Additional transfer learning and synthetic benchmarks +- New recommender based on large language models: `LLMRecommender` ### Fixed - Using `PosteriorStandardDeviation` with `MIN` targets no longer results in From bb010fd8e99e5f2a97c4027467bca0bf1c5bfed7 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Tobias=20Plo=CC=88tz?= Date: Mon, 2 Jun 2025 19:03:14 +0200 Subject: [PATCH 09/12] chore: update dependencies in py310-dev.lock --- .lockfiles/py310-dev.lock | 97 ++++++++++++++++++++------------------- 1 file changed, 51 insertions(+), 46 deletions(-) diff --git a/.lockfiles/py310-dev.lock b/.lockfiles/py310-dev.lock index 939e0e5b19..653f0834cf 100644 --- a/.lockfiles/py310-dev.lock +++ b/.lockfiles/py310-dev.lock @@ -1,5 +1,5 @@ # This file was autogenerated by uv via the following command: -# uv pip compile --universal --python-version 3.10 pyproject.toml --extra dev -o .lockfiles/py310-dev.lock +# uv pip compile --universal --python-version 3.10 pyproject.toml --extra dev -o .lockfiles/py310-dev.lock2 alabaster==1.0.0 # via sphinx altair==5.5.0 @@ -47,9 +47,9 @@ blinker==1.9.0 # via streamlit boolean-py==5.0 # via license-expression -boto3==1.38.20 +boto3==1.38.27 # via baybe (pyproject.toml) -botocore==1.38.20 +botocore==1.38.27 # via # boto3 # s3transfer @@ -61,7 +61,7 @@ cachetools==5.5.2 # via # streamlit # tox -cattrs==24.1.3 +cattrs==25.1.0 # via baybe (pyproject.toml) certifi==2025.4.26 # via @@ -103,7 +103,7 @@ comm==0.2.2 # ipywidgets contourpy==1.3.2 # via matplotlib -coverage==7.8.0 +coverage==7.8.2 # via pytest-cov cycler==0.12.1 # via matplotlib @@ -165,13 +165,13 @@ flake8==7.2.0 # via baybe (pyproject.toml) flatbuffers==25.2.10 # via onnxruntime -fonttools==4.58.0 +fonttools==4.58.1 # via matplotlib formulaic==1.1.1 # via lifelines fqdn==1.5.1 # via jsonschema -fsspec==2025.5.0 +fsspec==2025.5.1 # via # dask # huggingface-hub @@ -192,7 +192,7 @@ gpytorch==1.14 # via # baybe (pyproject.toml) # botorch -grpcio==1.71.0 +grpcio==1.72.1 # via opentelemetry-exporter-otlp-proto-grpc h11==0.16.0 # via httpcore @@ -202,17 +202,19 @@ h5py==3.13.0 # via # h5netcdf # xyzpy +hf-xet==1.1.2 ; platform_machine == 'aarch64' or platform_machine == 'amd64' or platform_machine == 'arm64' or platform_machine == 'x86_64' + # via huggingface-hub httpcore==1.0.9 # via httpx httpx==0.28.1 # via jupyterlab -huggingface-hub==0.31.4 +huggingface-hub==0.32.3 # via scikit-fingerprints humanfriendly==10.0 # via coloredlogs -hypothesis==6.131.20 +hypothesis==6.133.0 # via baybe (pyproject.toml) -identify==2.6.10 +identify==2.6.12 # via pre-commit idna==3.10 # via @@ -237,12 +239,12 @@ ipykernel==6.29.5 # jupyter # jupyter-console # jupyterlab -ipython==8.36.0 ; python_full_version < '3.11' +ipython==8.37.0 ; python_full_version < '3.11' # via # ipykernel # ipywidgets # jupyter-console -ipython==9.2.0 ; python_full_version >= '3.11' +ipython==9.3.0 ; python_full_version >= '3.11' # via # ipykernel # ipywidgets @@ -274,7 +276,7 @@ jmespath==1.0.1 # via # boto3 # botocore -joblib==1.5.0 +joblib==1.5.1 # via # baybe (pyproject.toml) # scikit-fingerprints @@ -284,7 +286,7 @@ json5==0.12.0 # via jupyterlab-server jsonpointer==3.0.0 # via jsonschema -jsonschema==4.23.0 +jsonschema==4.24.0 # via # altair # jupyter-events @@ -302,7 +304,7 @@ jupyter-client==8.6.3 # nbclient jupyter-console==6.6.3 # via jupyter -jupyter-core==5.7.2 +jupyter-core==5.8.1 # via # ipykernel # jupyter-client @@ -325,7 +327,7 @@ jupyter-server==2.16.0 # notebook-shim jupyter-server-terminals==0.5.3 # via jupyter-server -jupyterlab==4.4.2 +jupyterlab==4.4.3 # via # jupyter # notebook @@ -337,7 +339,7 @@ jupyterlab-server==2.27.3 # notebook jupyterlab-widgets==3.0.15 # via ipywidgets -jupytext==1.17.1 +jupytext==1.17.2 # via baybe (pyproject.toml) kiwisolver==1.4.8 # via matplotlib @@ -403,7 +405,7 @@ msgpack==1.1.0 # via cachecontrol multipledispatch==1.0.0 # via botorch -mypy==1.15.0 +mypy==1.16.0 # via baybe (pyproject.toml) mypy-extensions==1.1.0 # via @@ -411,7 +413,7 @@ mypy-extensions==1.1.0 # typing-inspect myst-parser==4.0.1 # via baybe (pyproject.toml) -narwhals==1.40.0 +narwhals==1.41.0 # via # altair # plotly @@ -429,16 +431,21 @@ nbformat==5.10.4 # nbconvert nest-asyncio==1.6.0 # via ipykernel -networkx==3.4.2 +networkx==3.4.2 ; python_full_version < '3.11' # via # mordredcommunity # scikit-image # torch -ngboost==0.5.5 +networkx==3.5 ; python_full_version >= '3.11' + # via + # mordredcommunity + # scikit-image + # torch +ngboost==0.5.6 # via baybe (pyproject.toml) nodeenv==1.9.1 # via pre-commit -notebook==7.4.2 +notebook==7.4.3 # via jupyter notebook-shim==0.2.4 # via @@ -465,7 +472,6 @@ numpy==2.2.6 # ngboost # numba # onnx - # onnxconverter-common # onnxruntime # pandas # pandas-stubs @@ -523,10 +529,7 @@ nvidia-nvtx-cu12==12.6.77 ; platform_machine == 'x86_64' and sys_platform == 'li onnx==1.18.0 # via # baybe (pyproject.toml) - # onnxconverter-common # skl2onnx -onnxconverter-common==1.13.0 - # via skl2onnx onnxruntime==1.22.0 # via baybe (pyproject.toml) openpyxl==3.1.5 @@ -587,7 +590,6 @@ packaging==24.2 # matplotlib # mordredcommunity # nbconvert - # onnxconverter-common # onnxruntime # pip-audit # pip-requirements-parser @@ -617,7 +619,7 @@ pandas==2.2.3 # xyzpy pandas-flavor==0.7.0 # via descriptastorus -pandas-stubs==2.2.3.250308 +pandas-stubs==2.2.3.250527 # via # baybe (pyproject.toml) # types-seaborn @@ -627,6 +629,8 @@ parso==0.8.4 # via jedi partd==1.4.2 # via dask +pathspec==0.12.1 + # via mypy pexpect==4.9.0 ; sys_platform != 'emscripten' and sys_platform != 'win32' # via ipython pillow==11.2.1 @@ -651,27 +655,26 @@ platformdirs==4.3.8 # pip-audit # tox # virtualenv -plotly==6.1.1 +plotly==6.1.2 # via baybe (pyproject.toml) pluggy==1.6.0 # via # pytest # tox -polars==1.29.0 +polars==1.30.0 # via baybe (pyproject.toml) pre-commit==3.7.1 # via baybe (pyproject.toml) -prometheus-client==0.22.0 +prometheus-client==0.22.1 # via jupyter-server prompt-toolkit==3.0.51 # via # ipython # jupyter-console -protobuf==5.29.4 +protobuf==5.29.5 # via # googleapis-common-protos # onnx - # onnxconverter-common # onnxruntime # opentelemetry-proto # streamlit @@ -801,15 +804,15 @@ rich==14.0.0 # via pip-audit roman-numerals-py==3.1.0 ; python_full_version >= '3.11' # via sphinx -rpds-py==0.25.0 +rpds-py==0.25.1 # via # jsonschema # referencing ruff==0.11.5 # via baybe (pyproject.toml) -s3transfer==0.12.0 +s3transfer==0.13.0 # via boto3 -scikit-fingerprints==1.15.0 +scikit-fingerprints==1.16.0 # via baybe (pyproject.toml) scikit-image==0.25.2 # via lime @@ -845,7 +848,7 @@ seaborn==0.13.2 # via baybe (pyproject.toml) send2trash==1.8.3 # via jupyter-server -setuptools==80.8.0 +setuptools==80.9.0 # via # jupyterlab # setuptools-scm @@ -862,7 +865,7 @@ six==1.17.0 # pybtex # python-dateutil # rfc3339-validator -skl2onnx==1.18.0 +skl2onnx==1.19.1 # via baybe (pyproject.toml) slicer==0.0.8 # via shap @@ -948,11 +951,13 @@ threadpoolctl==3.6.0 # via # botorch # scikit-learn -tifffile==2025.5.10 +tifffile==2025.5.10 ; python_full_version < '3.11' + # via scikit-image +tifffile==2025.6.1 ; python_full_version >= '3.11' # via scikit-image tinycss2==1.4.0 # via bleach -tokenize-rt==6.1.0 +tokenize-rt==6.2.0 # via pyupgrade toml==0.10.2 # via @@ -980,7 +985,7 @@ torch==2.7.0 # botorch # linear-operator # pyro-ppl -tornado==6.5 +tornado==6.5.1 # via # baybe (pyproject.toml) # ipykernel @@ -992,7 +997,7 @@ tornado==6.5 # terminado tox==4.26.0 # via tox-uv -tox-uv==1.25.0 +tox-uv==1.26.0 # via baybe (pyproject.toml) tqdm==4.67.1 # via @@ -1027,7 +1032,7 @@ types-pytz==2025.2.0.20250516 # via pandas-stubs types-seaborn==0.13.2.20250516 # via baybe (pyproject.toml) -typing-extensions==4.13.2 +typing-extensions==4.14.0 # via # baybe (pyproject.toml) # altair @@ -1062,7 +1067,7 @@ urllib3==2.4.0 # via # botocore # requests -uv==0.7.6 +uv==0.7.9 # via # baybe (pyproject.toml) # tox-uv @@ -1097,5 +1102,5 @@ xarray==2025.4.0 # xyzpy xyzpy==1.2.1 # via baybe (pyproject.toml) -zipp==3.21.0 +zipp==3.22.0 # via importlib-metadata From cb8474790ccb0929ab97ffde9065d12b43e491f9 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Tobias=20Plo=CC=88tz?= Date: Wed, 4 Jun 2025 12:06:39 +0200 Subject: [PATCH 10/12] doc: add doc string --- baybe/recommenders/pure/llm/__init__.py | 2 ++ 1 file changed, 2 insertions(+) diff --git a/baybe/recommenders/pure/llm/__init__.py b/baybe/recommenders/pure/llm/__init__.py index 065bb288df..fb6e13b07b 100644 --- a/baybe/recommenders/pure/llm/__init__.py +++ b/baybe/recommenders/pure/llm/__init__.py @@ -1,3 +1,5 @@ +"""Recommender based on Large Language Models (LLMs).""" + from baybe.recommenders.pure.llm.llm import LLMRecommender __all__ = ["LLMRecommender"] From cece057b19a2f557aab3b0e578718aaa40c63645 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Tobias=20Plo=CC=88tz?= Date: Wed, 4 Jun 2025 12:15:42 +0200 Subject: [PATCH 11/12] chore: update dependencies --- .lockfiles/py310-dev.lock | 19 ++++++++++--------- pyproject.toml | 1 + 2 files changed, 11 insertions(+), 9 deletions(-) diff --git a/.lockfiles/py310-dev.lock b/.lockfiles/py310-dev.lock index 653f0834cf..7dc17672c5 100644 --- a/.lockfiles/py310-dev.lock +++ b/.lockfiles/py310-dev.lock @@ -1,5 +1,5 @@ # This file was autogenerated by uv via the following command: -# uv pip compile --universal --python-version 3.10 pyproject.toml --extra dev -o .lockfiles/py310-dev.lock2 +# uv pip compile --universal --python-version 3.10 pyproject.toml --extra dev -o .lockfiles/py310-dev.lock alabaster==1.0.0 # via sphinx altair==5.5.0 @@ -10,7 +10,7 @@ anyio==4.9.0 # jupyter-server appnope==0.1.4 ; sys_platform == 'darwin' # via ipykernel -argon2-cffi==23.1.0 +argon2-cffi==25.1.0 # via jupyter-server argon2-cffi-bindings==21.2.0 # via argon2-cffi @@ -47,9 +47,9 @@ blinker==1.9.0 # via streamlit boolean-py==5.0 # via license-expression -boto3==1.38.27 +boto3==1.38.29 # via baybe (pyproject.toml) -botocore==1.38.27 +botocore==1.38.29 # via # boto3 # s3transfer @@ -202,17 +202,17 @@ h5py==3.13.0 # via # h5netcdf # xyzpy -hf-xet==1.1.2 ; platform_machine == 'aarch64' or platform_machine == 'amd64' or platform_machine == 'arm64' or platform_machine == 'x86_64' +hf-xet==1.1.3 ; platform_machine == 'aarch64' or platform_machine == 'amd64' or platform_machine == 'arm64' or platform_machine == 'x86_64' # via huggingface-hub httpcore==1.0.9 # via httpx httpx==0.28.1 # via jupyterlab -huggingface-hub==0.32.3 +huggingface-hub==0.32.4 # via scikit-fingerprints humanfriendly==10.0 # via coloredlogs -hypothesis==6.133.0 +hypothesis==6.135.0 # via baybe (pyproject.toml) identify==2.6.12 # via pre-commit @@ -715,6 +715,7 @@ pygments==2.19.1 # ipython-pygments-lexers # jupyter-console # nbconvert + # pytest # rich # sphinx pyparsing==3.2.3 @@ -731,7 +732,7 @@ pyro-api==0.1.2 # via pyro-ppl pyro-ppl==1.9.1 # via botorch -pytest==8.3.5 +pytest==8.4.0 # via # baybe (pyproject.toml) # pytest-cov @@ -1067,7 +1068,7 @@ urllib3==2.4.0 # via # botocore # requests -uv==0.7.9 +uv==0.7.10 # via # baybe (pyproject.toml) # tox-uv diff --git a/pyproject.toml b/pyproject.toml index 19f53f307a..d25d788baa 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -79,6 +79,7 @@ chem = [ llm = [ "litellm>=1.70.0", + "tabulate>=0.9.0", ] onnx = [ From e97ae3bfaec3064c321f474a93b3937c1744f0f6 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Tobias=20Plo=CC=88tz?= Date: Fri, 27 Jun 2025 10:11:21 +0200 Subject: [PATCH 12/12] feat: allow LLMRecommender to propose more than required experiments that can then be filtered with an external feasibility checker --- baybe/recommenders/pure/llm/llm.py | 46 ++++++++++++++++++++++++++++-- 1 file changed, 43 insertions(+), 3 deletions(-) diff --git a/baybe/recommenders/pure/llm/llm.py b/baybe/recommenders/pure/llm/llm.py index 310aeb7f85..0806598b93 100644 --- a/baybe/recommenders/pure/llm/llm.py +++ b/baybe/recommenders/pure/llm/llm.py @@ -1,6 +1,7 @@ """LLM-based recommender for experimental design.""" import json +from collections.abc import Callable from enum import Enum from json import JSONDecodeError @@ -51,7 +52,7 @@ {% if measurements is not none and not measurements.empty %} PREVIOUS MEASUREMENTS: -{{ measurements.to_string() }} +{{ measurements.to_string(index=False) }} {% endif %} {% if related_data is not none and not related_data.empty %} @@ -59,7 +60,7 @@ Here is data from other optimization campaigns. It might be useful to learn from these experiments or not. Use it as you see fit. -{{ related_data.to_string() }} +{{ related_data.to_string(index=False) }} {% endif %} Please suggest {{ batch_size }} new experimental conditions that are likely to improve the optimization objective. @@ -247,6 +248,22 @@ class LLMRecommender(RecommenderProtocol): as the current experiment. """ + is_feasible_experiment: Callable[[pd.Series], bool] | None = field(default=None) + """Optional function to check if an experiment is feasible. + + If provided, this function will be used to filter out infeasible experiments. + The function should take a pandas Series (representing a single experiment) + and return a boolean indicating whether the experiment is feasible. + """ + + overflow_experiments: int = field(default=0) + """Number of additional experiments to request from the LLM. + + The LLM will be asked to generate batch_size + overflow_experiments + experiments. After filtering for feasibility, the first batch_size + feasible experiments will be returned. + """ + def _construct_prompt( self, searchspace: SearchSpace, @@ -263,13 +280,14 @@ def _construct_prompt( Returns: The constructed prompt. """ + total_experiments = batch_size + self.overflow_experiments return PROMPT.render( experiment_description=self.experiment_description, objective_description=self.objective_description, parameter_descriptions=self.parameter_descriptions, measurements=measurements, related_data=self.related_data, - batch_size=batch_size, + batch_size=total_experiments, format_instructions=self.format_instructions, ) @@ -455,6 +473,20 @@ def recommend( output = self._attempt_recovery( e, response.choices[0].message.content, searchspace ) + + # Filter for feasibility if the function is provided + if self.is_feasible_experiment is not None: + # Apply feasibility check to each row + feasible_mask = output.apply(self.is_feasible_experiment, axis=1) + feasible_experiments = output[feasible_mask] + + # Take only the first batch_size feasible experiments + if len(feasible_experiments) >= batch_size: + return feasible_experiments.head(batch_size) + else: + # If we don't have enough feasible experiments, return what we have + return feasible_experiments + return output def __str__(self) -> str: @@ -471,5 +503,13 @@ def __str__(self) -> str: "Parameter Descriptions", self.parameter_descriptions, single_line=True ), to_string("Related Data", self.related_data, single_line=True), + to_string( + "Overflow Experiments", self.overflow_experiments, single_line=True + ), + to_string( + "Feasibility Check", + "Enabled" if self.is_feasible_experiment is not None else "Disabled", + single_line=True, + ), ] return to_string(self.__class__.__name__, *fields)