Epicaptopril
カタログ番号 B193028
分子量: 217.29 g/mol
InChIキー: FAKRSMQSSFJEIM-BQBZGAKWSA-N
注意: 研究専用です。人間または獣医用ではありません。
Procedure details
Name
CC(CSCc1ccccc1)C(=O)N1CCCC1C(=O)O
Quantity
Extracted from reaction SMILES
Type
reactant
Reaction Step One
Identifiers
|
REACTION_SMILES
|
[CH2:1]([c:2]1[cH:3][cH:4][cH:5][cH:6][cH:7]1)[S:8][CH2:9][CH:10]([C:11](=[O:12])[N:13]1[CH:14]([C:15](=[O:16])[OH:17])[CH2:18][CH2:19][CH2:20]1)[CH3:21].[NH3:30].[NH4+:23].[NH4+:24].[Na:22].[O-:25][S:26](=[O:27])(=[O:28])[O-:29]>>[SH:8][CH2:9][CH:10]([C:11](=[O:12])[N:13]1[CH:14]([C:15](=[O:16])[OH:17])[CH2:18][CH2:19][CH2:20]1)[CH3:21]
|
Inputs
Step One
|
Name
|
CC(CSCc1ccccc1)C(=O)N1CCCC1C(=O)O
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
CC(CSCc1ccccc1)C(=O)N1CCCC1C(=O)O
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
N
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
[NH4+]
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
[NH4+]
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
[Na]
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
O=S(=O)([O-])[O-]
|
Outcomes
Product
|
Name
|
|
|
Type
|
product
|
|
Smiles
|
CC(CS)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
Name
CC(CSCc1ccccc1)C(=O)N1CCCC1C(=O)O
Quantity
Extracted from reaction SMILES
Type
reactant
Reaction Step One
Identifiers
|
REACTION_SMILES
|
[CH2:1]([c:2]1[cH:3][cH:4][cH:5][cH:6][cH:7]1)[S:8][CH2:9][CH:10]([C:11](=[O:12])[N:13]1[CH:14]([C:15](=[O:16])[OH:17])[CH2:18][CH2:19][CH2:20]1)[CH3:21].[NH3:30].[NH4+:23].[NH4+:24].[Na:22].[O-:25][S:26](=[O:27])(=[O:28])[O-:29]>>[SH:8][CH2:9][CH:10]([C:11](=[O:12])[N:13]1[CH:14]([C:15](=[O:16])[OH:17])[CH2:18][CH2:19][CH2:20]1)[CH3:21]
|
Inputs
Step One
|
Name
|
CC(CSCc1ccccc1)C(=O)N1CCCC1C(=O)O
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
CC(CSCc1ccccc1)C(=O)N1CCCC1C(=O)O
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
N
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
[NH4+]
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
[NH4+]
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
[Na]
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
O=S(=O)([O-])[O-]
|
Outcomes
Product
|
Name
|
|
|
Type
|
product
|
|
Smiles
|
CC(CS)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
Name
CC(CSCc1ccccc1)C(=O)N1CCCC1C(=O)O
Quantity
Extracted from reaction SMILES
Type
reactant
Reaction Step One
Identifiers
|
REACTION_SMILES
|
[CH2:1]([c:2]1[cH:3][cH:4][cH:5][cH:6][cH:7]1)[S:8][CH2:9][CH:10]([C:11](=[O:12])[N:13]1[CH:14]([C:15](=[O:16])[OH:17])[CH2:18][CH2:19][CH2:20]1)[CH3:21].[NH3:30].[NH4+:23].[NH4+:24].[Na:22].[O-:25][S:26](=[O:27])(=[O:28])[O-:29]>>[SH:8][CH2:9][CH:10]([C:11](=[O:12])[N:13]1[CH:14]([C:15](=[O:16])[OH:17])[CH2:18][CH2:19][CH2:20]1)[CH3:21]
|
Inputs
Step One
|
Name
|
CC(CSCc1ccccc1)C(=O)N1CCCC1C(=O)O
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
CC(CSCc1ccccc1)C(=O)N1CCCC1C(=O)O
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
N
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
[NH4+]
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
[NH4+]
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
[Na]
|
|
Name
|
|
|
Quantity
|
Extracted from reaction SMILES
|
|
Type
|
reactant
|
|
Smiles
|
O=S(=O)([O-])[O-]
|
Outcomes
Product
|
Name
|
|
|
Type
|
product
|
|
Smiles
|
CC(CS)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. |
