enalapril
Cat. No. B1623862
M. Wt: 376.4 g/mol
InChI Key: GBXSMTUPTTWBMN-UAGQMJEPSA-N
Attention: For research use only. Not for human or veterinary use.
Procedure details
Quantity
Extracted from reaction SMILES
Type
reactant
Reaction Step One
Identifiers
|
REACTION_SMILES
|
[C:8](=[O:9])([O-:10])[OH:11].[CH3:15][CH2:16][O:17][C:18](=[O:19])[CH:20]([CH2:21][CH2:22][c:23]1[cH:24][cH:25][cH:26][cH:27][cH:28]1)[NH:29][CH:30]([CH3:31])[C:32](=[O:33])[N:34]1[CH2:35][CH2:36][CH2:37][CH:38]1[C:39]([OH:40])=[O:41].[Na+:12].[Na+:14].[Na+:2].[Na+:3].[Na:1].[Na:42].[O-:4][C:5](=[O:6])[O-:7].[OH-:13].[OH2:43]>>[CH3:15][CH2:16][O:17][C:18](=[O:19])[CH:20]([CH2:21][CH2:22][c:23]1[cH:24][cH:25][cH:26][cH:27][cH:28]1)[NH:29][CH:30]([CH3:31])[C:32](=[O:33])[N:34]1[CH2:35][CH2:36][CH2:37][CH:38]1[C:39](=[O:40])[OH:41]
|
Inputs
Step One
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
O=C([O-])O
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1CCCC1C(=O)O
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
[Na+]
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
[Na+]
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
[Na+]
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
[Na+]
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
[Na]
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
[Na]
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
O=C([O-])[O-]
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
[OH-]
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
O
|
Outcomes
Product
|
Name
|
|
|
Type
|
product
|
|
Smiles
|
CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1CCCC1C(=O)O
|
Source
|
Source
|
Open Reaction Database (ORD) |
|
Description
|
The Open Reaction Database (ORD) is an open-access schema and infrastructure for structuring and sharing organic reaction data, including a centralized data repository. The ORD schema supports conventional and emerging technologies, from benchtop reactions to automated high-throughput experiments and flow chemistry. Our vision is that a consistent data representation and infrastructure to support data sharing will enable downstream applications that will greatly improve the state of the art with respect to computer-aided synthesis planning, reaction prediction, and other predictive chemistry tasks. |
Procedure details
Quantity
Extracted from reaction SMILES
Type
reactant
Reaction Step One
Identifiers
|
REACTION_SMILES
|
[C:8](=[O:9])([O-:10])[OH:11].[CH3:15][CH2:16][O:17][C:18](=[O:19])[CH:20]([CH2:21][CH2:22][c:23]1[cH:24][cH:25][cH:26][cH:27][cH:28]1)[NH:29][CH:30]([CH3:31])[C:32](=[O:33])[N:34]1[CH2:35][CH2:36][CH2:37][CH:38]1[C:39]([OH:40])=[O:41].[Na+:12].[Na+:14].[Na+:2].[Na+:3].[Na:1].[Na:42].[O-:4][C:5](=[O:6])[O-:7].[OH-:13].[OH2:43]>>[CH3:15][CH2:16][O:17][C:18](=[O:19])[CH:20]([CH2:21][CH2:22][c:23]1[cH:24][cH:25][cH:26][cH:27][cH:28]1)[NH:29][CH:30]([CH3:31])[C:32](=[O:33])[N:34]1[CH2:35][CH2:36][CH2:37][CH:38]1[C:39](=[O:40])[OH:41]
|
Inputs
Step One
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
O=C([O-])O
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1CCCC1C(=O)O
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
[Na+]
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
[Na+]
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
[Na+]
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
[Na+]
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
[Na]
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
[Na]
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
O=C([O-])[O-]
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
[OH-]
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
O
|
Outcomes
Product
|
Name
|
|
|
Type
|
product
|
|
Smiles
|
CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1CCCC1C(=O)O
|
Source
|
Source
|
Open Reaction Database (ORD) |
|
Description
|
The Open Reaction Database (ORD) is an open-access schema and infrastructure for structuring and sharing organic reaction data, including a centralized data repository. The ORD schema supports conventional and emerging technologies, from benchtop reactions to automated high-throughput experiments and flow chemistry. Our vision is that a consistent data representation and infrastructure to support data sharing will enable downstream applications that will greatly improve the state of the art with respect to computer-aided synthesis planning, reaction prediction, and other predictive chemistry tasks. |
Procedure details
Quantity
Extracted from reaction SMILES
Type
reactant
Reaction Step One
Identifiers
|
REACTION_SMILES
|
[C:8](=[O:9])([O-:10])[OH:11].[CH3:15][CH2:16][O:17][C:18](=[O:19])[CH:20]([CH2:21][CH2:22][c:23]1[cH:24][cH:25][cH:26][cH:27][cH:28]1)[NH:29][CH:30]([CH3:31])[C:32](=[O:33])[N:34]1[CH2:35][CH2:36][CH2:37][CH:38]1[C:39]([OH:40])=[O:41].[Na+:12].[Na+:14].[Na+:2].[Na+:3].[Na:1].[Na:42].[O-:4][C:5](=[O:6])[O-:7].[OH-:13].[OH2:43]>>[CH3:15][CH2:16][O:17][C:18](=[O:19])[CH:20]([CH2:21][CH2:22][c:23]1[cH:24][cH:25][cH:26][cH:27][cH:28]1)[NH:29][CH:30]([CH3:31])[C:32](=[O:33])[N:34]1[CH2:35][CH2:36][CH2:37][CH:38]1[C:39](=[O:40])[OH:41]
|
Inputs
Step One
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
O=C([O-])O
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1CCCC1C(=O)O
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
[Na+]
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
[Na+]
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
[Na+]
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
[Na+]
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
[Na]
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
[Na]
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
O=C([O-])[O-]
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
[OH-]
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
O
|
Outcomes
Product
|
Name
|
|
|
Type
|
product
|
|
Smiles
|
CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1CCCC1C(=O)O
|
Source
|
Source
|
Open Reaction Database (ORD) |
|
Description
|
The Open Reaction Database (ORD) is an open-access schema and infrastructure for structuring and sharing organic reaction data, including a centralized data repository. The ORD schema supports conventional and emerging technologies, from benchtop reactions to automated high-throughput experiments and flow chemistry. Our vision is that a consistent data representation and infrastructure to support data sharing will enable downstream applications that will greatly improve the state of the art with respect to computer-aided synthesis planning, reaction prediction, and other predictive chemistry tasks. |
