Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
N[C@H]1CCCC[C@H]1Nc1ncc2scc(C(=O)Nc3ccc4cnccc4n3)c2n1
InChiKey
GOPSJCRKINSNER-GOEBONIOSA-N
Route Content Hash
1298c5e07f6b0819b9be516d9aa86c049d1b3bcf761c51ed1bd2a676017b0f98
Route Signature
3d76099e07ce385830492c36fbfab0cfb01d233c7aac25d75527714cb01b63a7
Synthesis route with 3 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a84019k7qddij5ydhpz",
"signature": "3d76099e07ce385830492c36fbfab0cfb01d233c7aac25d75527714cb01b63a7",
"contentHash": "1298c5e07f6b0819b9be516d9aa86c049d1b3bcf761c51ed1bd2a676017b0f98",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a84019j7qddbxans1cf",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-09568",
"moleculeId": "b6x2fn1em0nbmtbezy0uwqdt",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "b6x2fn1em0nbmtbezy0uwqdt",
"inchikey": "GOPSJCRKINSNER-GOEBONIOSA-N",
"smiles": "N[C@H]1CCCC[C@H]1Nc1ncc2scc(C(=O)Nc3ccc4cnccc4n3)c2n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a84019l7qddp61pz9zu",
"routeId": "cmisc0a84019k7qddij5ydhpz",
"moleculeId": "b6x2fn1em0nbmtbezy0uwqdt",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130178460A1;0198;1390984\",\"rsmi\":\"CC(C)(C)OC(=O)[NH:1][C@H:2]1[CH2:3][CH2:4][CH2:5][CH2:6][C@H:7]1[NH:8][c:9]1[n:10][c:11]2[c:12]([cH:13][n:14]1)[s:15][cH:16][c:17]2[C:18](=[O:19])[NH:20][c:21]1[n:22][c:23]2[cH:24][cH:25][n:26][cH:27][c:28]2[cH:29][cH:30]1>ClCCl.O=C(O)C(F)(F)F>[NH2:1][C@H:2]1[CH2:3][CH2:4][CH2:5][CH2:6][C@H:7]1[NH:8][c:9]1[n:10][c:11]2[c:12]([cH:13][n:14]1)[s:15][cH:16][c:17]2[C:18](=[O:19])[NH:20][c:21]1[n:22][c:23]2[cH:24][cH:25][n:26][cH:27][c:28]2[cH:29][cH:30]1\"}",
"molecule": {
"id": "b6x2fn1em0nbmtbezy0uwqdt",
"inchikey": "GOPSJCRKINSNER-GOEBONIOSA-N",
"smiles": "N[C@H]1CCCC[C@H]1Nc1ncc2scc(C(=O)Nc3ccc4cnccc4n3)c2n1"
},
"children": [
{
"id": "cmisc0a84019m7qddh45uhlm5",
"routeId": "cmisc0a84019k7qddij5ydhpz",
"moleculeId": "x8wrjon7dpqxa4h7n87gve90",
"parentId": "cmisc0a84019l7qddp61pz9zu",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130178460A1;0197;1390983\",\"rsmi\":\"Cl[c:16]1[n:17][c:18]2[c:19]([cH:20][n:21]1)[s:22][cH:23][c:24]2[C:25](=[O:26])[NH:27][c:28]1[n:29][c:30]2[cH:31][cH:32][n:33][cH:34][c:35]2[cH:36][cH:37]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][C@H:9]1[CH2:10][CH2:11][CH2:12][CH2:13][C@H:14]1[NH2:15]>C1COCCO1.CCN(C(C)C)C(C)C.CCOC(C)=O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][C@H:9]1[CH2:10][CH2:11][CH2:12][CH2:13][C@H:14]1[NH:15][c:16]1[n:17][c:18]2[c:19]([cH:20][n:21]1)[s:22][cH:23][c:24]2[C:25](=[O:26])[NH:27][c:28]1[n:29][c:30]2[cH:31][cH:32][n:33][cH:34][c:35]2[cH:36][cH:37]1\"}",
"molecule": {
"id": "x8wrjon7dpqxa4h7n87gve90",
"inchikey": "AWTJQYWBVRPKQC-MOPGFXCFSA-N",
"smiles": "CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1Nc1ncc2scc(C(=O)Nc3ccc4cnccc4n3)c2n1"
},
"children": [
{
"id": "cmisc0a85019n7qddvfaxndd6",
"routeId": "cmisc0a84019k7qddij5ydhpz",
"moleculeId": "eah80frj0twgdw3z1dz18qxa",
"parentId": "cmisc0a84019m7qddh45uhlm5",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "eah80frj0twgdw3z1dz18qxa",
"inchikey": "AKVIZYGPJIWKOS-BDAKNGLRSA-N",
"smiles": "CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1N"
},
"children": []
},
{
"id": "cmisc0a85019o7qdduktgk8xq",
"routeId": "cmisc0a84019k7qddij5ydhpz",
"moleculeId": "tbl38x2zf0m5nbikrj6x6rx6",
"parentId": "cmisc0a84019m7qddh45uhlm5",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130178460A1;0196;1390982\",\"rsmi\":\"O[C:2](=[O:1])[c:14]1[cH:15][s:16][c:17]2[c:18]1[n:19][c:20]([Cl:21])[n:22][cH:23]2.[NH2:3][c:4]1[n:5][c:6]2[cH:7][cH:8][n:9][cH:10][c:11]2[cH:12][cH:13]1>CCOC(C)=O.O=P(Cl)(Cl)Cl.c1ccncc1>[O:1]=[C:2]([NH:3][c:4]1[n:5][c:6]2[cH:7][cH:8][n:9][cH:10][c:11]2[cH:12][cH:13]1)[c:14]1[cH:15][s:16][c:17]2[c:18]1[n:19][c:20]([Cl:21])[n:22][cH:23]2\"}",
"molecule": {
"id": "tbl38x2zf0m5nbikrj6x6rx6",
"inchikey": "MVVJHYJSSHMVDW-UHFFFAOYSA-N",
"smiles": "O=C(Nc1ccc2cnccc2n1)c1csc2cnc(Cl)nc12"
},
"children": [
{
"id": "cmisc0a85019p7qddqom84vrt",
"routeId": "cmisc0a84019k7qddij5ydhpz",
"moleculeId": "nk4x3t7rp6yv9ynsfb35ytco",
"parentId": "cmisc0a85019o7qdduktgk8xq",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "nk4x3t7rp6yv9ynsfb35ytco",
"inchikey": "FNLYFJIEFIZBFC-UHFFFAOYSA-N",
"smiles": "Nc1ccc2cnccc2n1"
},
"children": []
},
{
"id": "cmisc0a85019q7qdde6gngkmg",
"routeId": "cmisc0a84019k7qddij5ydhpz",
"moleculeId": "x10p48oo7m96k8j0khkgoyek",
"parentId": "cmisc0a85019o7qdduktgk8xq",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "x10p48oo7m96k8j0khkgoyek",
"inchikey": "IFNQGJYKKMXQJF-UHFFFAOYSA-N",
"smiles": "O=C(O)c1csc2cnc(Cl)nc12"
},
"children": []
}
]
}
]
}
]
}
}