Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1ccc(-c2cnc(N(C)CCCCOCC(=O)OC(C)(C)C)nc2-c2ccc(C)cc2)cc1
InChiKey
MPZBVDBEFQCRHJ-UHFFFAOYSA-N
Route Content Hash
af7475272d92b7292632bae658bb04e35fcafbbca48081f538d8be653cf35022
Route Signature
a62848cce1c1e1d727d241723257423ffe567661746fcf08b229781a333a40a9
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0ahy028h7qddxfcp7kti",
"signature": "a62848cce1c1e1d727d241723257423ffe567661746fcf08b229781a333a40a9",
"contentHash": "af7475272d92b7292632bae658bb04e35fcafbbca48081f538d8be653cf35022",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0ahy028g7qdd6vv97ta6",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00469",
"moleculeId": "pwncv0343gn2jrdr4mqhfizb",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "pwncv0343gn2jrdr4mqhfizb",
"inchikey": "MPZBVDBEFQCRHJ-UHFFFAOYSA-N",
"smiles": "Cc1ccc(-c2cnc(N(C)CCCCOCC(=O)OC(C)(C)C)nc2-c2ccc(C)cc2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0ahz028i7qdditqnjz9h",
"routeId": "cmisc0ahy028h7qddxfcp7kti",
"moleculeId": "pwncv0343gn2jrdr4mqhfizb",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040102436A1;0617;157523\",\"rsmi\":\"Br[CH2:12][CH2:13][CH2:14][CH2:15][O:16][CH2:17][C:18](=[O:19])[O:20][C:21]([CH3:22])([CH3:23])[CH3:24].[CH3:1][c:2]1[cH:3][cH:4][c:5](-[c:6]2[cH:7][n:8][c:9]([NH:10][CH3:11])[n:25][c:26]2-[c:27]2[cH:28][cH:29][c:30]([CH3:31])[cH:32][cH:33]2)[cH:34][cH:35]1>>[CH3:1][c:2]1[cH:3][cH:4][c:5](-[c:6]2[cH:7][n:8][c:9]([N:10]([CH3:11])[CH2:12][CH2:13][CH2:14][CH2:15][O:16][CH2:17][C:18](=[O:19])[O:20][C:21]([CH3:22])([CH3:23])[CH3:24])[n:25][c:26]2-[c:27]2[cH:28][cH:29][c:30]([CH3:31])[cH:32][cH:33]2)[cH:34][cH:35]1\"}",
"molecule": {
"id": "pwncv0343gn2jrdr4mqhfizb",
"inchikey": "MPZBVDBEFQCRHJ-UHFFFAOYSA-N",
"smiles": "Cc1ccc(-c2cnc(N(C)CCCCOCC(=O)OC(C)(C)C)nc2-c2ccc(C)cc2)cc1"
},
"children": [
{
"id": "cmisc0ahz028j7qddqz09zxiz",
"routeId": "cmisc0ahy028h7qddxfcp7kti",
"moleculeId": "u9zf7dihcxxx0lzh5i5fhv61",
"parentId": "cmisc0ahz028i7qdditqnjz9h",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040102436A1;0384;157480\",\"rsmi\":\"BrC(Br)(Br)[Br:14].O[CH2:13][CH2:12][CH2:11][CH2:10][O:9][CH2:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7]>ClCCl.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[CH2:8][O:9][CH2:10][CH2:11][CH2:12][CH2:13][Br:14]\"}",
"molecule": {
"id": "u9zf7dihcxxx0lzh5i5fhv61",
"inchikey": "CMYMZVFFNGQVBM-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)COCCCCBr"
},
"children": [
{
"id": "cmisc0ahz028l7qdds00frpfm",
"routeId": "cmisc0ahy028h7qddxfcp7kti",
"moleculeId": "gqpjuc094lyi4ogtblhkjyxy",
"parentId": "cmisc0ahz028j7qddqz09zxiz",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "gqpjuc094lyi4ogtblhkjyxy",
"inchikey": "HJUGFYREWKUQJT-UHFFFAOYSA-N",
"smiles": "BrC(Br)(Br)Br"
},
"children": []
},
{
"id": "cmisc0ahz028m7qdd182djsxw",
"routeId": "cmisc0ahy028h7qddxfcp7kti",
"moleculeId": "nk5bwci1prqipqye3ye18d32",
"parentId": "cmisc0ahz028j7qddqz09zxiz",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040102436A1;0381;157479\",\"rsmi\":\"C1CCC([O:14][CH2:13][CH2:12][CH2:11][CH2:10][O:9][CH2:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])OC1>CO.Cc1ccc(S(=O)(=O)O)cc1.O.O=C(O)O.[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[CH2:8][O:9][CH2:10][CH2:11][CH2:12][CH2:13][OH:14]\"}",
"molecule": {
"id": "nk5bwci1prqipqye3ye18d32",
"inchikey": "TUJFKYYCMLFVMQ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)COCCCCO"
},
"children": [
{
"id": "cmisc0ahz028n7qddzzr9hj60",
"routeId": "cmisc0ahy028h7qddxfcp7kti",
"moleculeId": "a4y7nwyc98hgwxef4go86voc",
"parentId": "cmisc0ahz028m7qdd182djsxw",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040102436A1;0378;157478\",\"rsmi\":\"Br[CH2:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7].[OH:9][CH2:10][CH2:11][CH2:12][CH2:13][O:14][CH:15]1[CH2:16][CH2:17][CH2:18][CH2:19][O:20]1>CCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)(O)O.[K+].O.c1ccccc1>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[CH2:8][O:9][CH2:10][CH2:11][CH2:12][CH2:13][O:14][CH:15]1[CH2:16][CH2:17][CH2:18][CH2:19][O:20]1\"}",
"molecule": {
"id": "a4y7nwyc98hgwxef4go86voc",
"inchikey": "FQDYIUOFJHGHMT-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)COCCCCOC1CCCCO1"
},
"children": [
{
"id": "cmisc0ai1028o7qdd53nze11m",
"routeId": "cmisc0ahy028h7qddxfcp7kti",
"moleculeId": "dqst17sbnokhoeaygztn4mle",
"parentId": "cmisc0ahz028n7qddzzr9hj60",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dqst17sbnokhoeaygztn4mle",
"inchikey": "BNWCETAHAJSBFG-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)CBr"
},
"children": []
},
{
"id": "cmisc0ai1028p7qddk6wotfe7",
"routeId": "cmisc0ahy028h7qddxfcp7kti",
"moleculeId": "jpijry1n2jzdkwj972b6thaa",
"parentId": "cmisc0ahz028n7qddzzr9hj60",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040102436A1;0375;157477\",\"rsmi\":\"[CH:7]1=[CH:8][CH2:9][CH2:10][CH2:11][O:12]1.[OH:1][CH2:2][CH2:3][CH2:4][CH2:5][OH:6]>C1CCOC1.Cc1ccc(S(=O)(=O)O)cc1.ClCCl.c1ccncc1>[OH:1][CH2:2][CH2:3][CH2:4][CH2:5][O:6][CH:7]1[CH2:8][CH2:9][CH2:10][CH2:11][O:12]1\"}",
"molecule": {
"id": "jpijry1n2jzdkwj972b6thaa",
"inchikey": "MAASHSYTIKTSSQ-UHFFFAOYSA-N",
"smiles": "OCCCCOC1CCCCO1"
},
"children": [
{
"id": "cmisc0ai1028q7qdd6pu1wau4",
"routeId": "cmisc0ahy028h7qddxfcp7kti",
"moleculeId": "jwu3425g2mj2nva7lfx9hxmy",
"parentId": "cmisc0ai1028p7qddk6wotfe7",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jwu3425g2mj2nva7lfx9hxmy",
"inchikey": "BUDQDWGNQVEFAC-UHFFFAOYSA-N",
"smiles": "C1=COCCC1"
},
"children": []
},
{
"id": "cmisc0ai1028r7qddnx9kdd65",
"routeId": "cmisc0ahy028h7qddxfcp7kti",
"moleculeId": "p81ympgrbkgr7wqe7sj28gi0",
"parentId": "cmisc0ai1028p7qddk6wotfe7",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "p81ympgrbkgr7wqe7sj28gi0",
"inchikey": "WERYXYBDKMZEQL-UHFFFAOYSA-N",
"smiles": "OCCCCO"
},
"children": []
}
]
}
]
}
]
}
]
},
{
"id": "cmisc0ahz028k7qddvowj7ccz",
"routeId": "cmisc0ahy028h7qddxfcp7kti",
"moleculeId": "qsmjbt31ldkrjyhyntwbpy0h",
"parentId": "cmisc0ahz028i7qdditqnjz9h",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qsmjbt31ldkrjyhyntwbpy0h",
"inchikey": "FONNZVUBXXKWIL-UHFFFAOYSA-N",
"smiles": "CNc1ncc(-c2ccc(C)cc2)c(-c2ccc(C)cc2)n1"
},
"children": []
}
]
}
}