Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)c1ccc(-c2nc3cccc(N4CCN(Cc5ccc6nccnc6c5)CC4)c3o2)cc1
InChiKey
NTQGVZQOGRZIGL-UHFFFAOYSA-N
Route Content Hash
ddd05859e08f5836de0c77eb44b078c64e541b8fdc908fc493716eb5d82224a8
Route Signature
67f33dba362d5a7e360ba92845d34d8a34d34bf3960c819be6ae9f181459a63b
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": "cmisc0a2i00oq7qdd6apz4q7z",
"signature": "67f33dba362d5a7e360ba92845d34d8a34d34bf3960c819be6ae9f181459a63b",
"contentHash": "ddd05859e08f5836de0c77eb44b078c64e541b8fdc908fc493716eb5d82224a8",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a2i00op7qddycr7mckw",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-02812",
"moleculeId": "cdpuv1jhugdm2skezvobxxbt",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "cdpuv1jhugdm2skezvobxxbt",
"inchikey": "NTQGVZQOGRZIGL-UHFFFAOYSA-N",
"smiles": "CC(C)(C)c1ccc(-c2nc3cccc(N4CCN(Cc5ccc6nccnc6c5)CC4)c3o2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a2j00or7qddjc2st4en",
"routeId": "cmisc0a2i00oq7qdd6apz4q7z",
"moleculeId": "cdpuv1jhugdm2skezvobxxbt",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060264631A1;0433;408830\",\"rsmi\":\"Br[CH2:19][c:20]1[cH:21][cH:22][c:23]2[n:24][cH:25][cH:26][n:27][c:28]2[cH:29]1.[CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[cH:6][cH:7][c:8](-[c:9]2[n:10][c:11]3[c:12]([o:13]2)[c:14]([N:15]2[CH2:16][CH2:17][NH:18][CH2:30][CH2:31]2)[cH:32][cH:33][cH:34]3)[cH:35][cH:36]1>CC#N.CCN(C(C)C)C(C)C>[CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[cH:6][cH:7][c:8](-[c:9]2[n:10][c:11]3[c:12]([o:13]2)[c:14]([N:15]2[CH2:16][CH2:17][N:18]([CH2:19][c:20]4[cH:21][cH:22][c:23]5[n:24][cH:25][cH:26][n:27][c:28]5[cH:29]4)[CH2:30][CH2:31]2)[cH:32][cH:33][cH:34]3)[cH:35][cH:36]1\"}",
"molecule": {
"id": "cdpuv1jhugdm2skezvobxxbt",
"inchikey": "NTQGVZQOGRZIGL-UHFFFAOYSA-N",
"smiles": "CC(C)(C)c1ccc(-c2nc3cccc(N4CCN(Cc5ccc6nccnc6c5)CC4)c3o2)cc1"
},
"children": [
{
"id": "cmisc0a2j00os7qddfsn3i2cx",
"routeId": "cmisc0a2i00oq7qdd6apz4q7z",
"moleculeId": "vxmbp800rx4i94ok125vf6kc",
"parentId": "cmisc0a2j00or7qddjc2st4en",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060264631A1;0401;408818\",\"rsmi\":\"O=C1CCC(=O)N1[Br:1].[CH3:2][c:3]1[cH:4][cH:5][c:6]2[n:7][cH:8][cH:9][n:10][c:11]2[cH:12]1>CCOC(C)=O.O=C(OOC(=O)c1ccccc1)c1ccccc1.c1ccccc1>[Br:1][CH2:2][c:3]1[cH:4][cH:5][c:6]2[n:7][cH:8][cH:9][n:10][c:11]2[cH:12]1\"}",
"molecule": {
"id": "vxmbp800rx4i94ok125vf6kc",
"inchikey": "DMLZDWGHHYSKGY-UHFFFAOYSA-N",
"smiles": "BrCc1ccc2nccnc2c1"
},
"children": [
{
"id": "cmisc0a2j00ou7qddnee70x1e",
"routeId": "cmisc0a2i00oq7qdd6apz4q7z",
"moleculeId": "bopdytyp3fjc3cs8u6gmtm2m",
"parentId": "cmisc0a2j00os7qddfsn3i2cx",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060264631A1;0399;408817\",\"rsmi\":\"O=[CH:7][CH:8]=O.[CH3:1][c:2]1[cH:3][cH:4][c:5]([NH2:6])[c:10]([NH2:9])[cH:11]1>CO>[CH3:1][c:2]1[cH:3][cH:4][c:5]2[n:6][cH:7][cH:8][n:9][c:10]2[cH:11]1\"}",
"molecule": {
"id": "bopdytyp3fjc3cs8u6gmtm2m",
"inchikey": "OSRARURJYPOUOV-UHFFFAOYSA-N",
"smiles": "Cc1ccc2nccnc2c1"
},
"children": [
{
"id": "cmisc0a2j00ow7qdd6i52nkuf",
"routeId": "cmisc0a2i00oq7qdd6apz4q7z",
"moleculeId": "qw3fmauia032a49r6qs5aw7h",
"parentId": "cmisc0a2j00ou7qddnee70x1e",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qw3fmauia032a49r6qs5aw7h",
"inchikey": "DGRGLKZMKWPMOH-UHFFFAOYSA-N",
"smiles": "Cc1ccc(N)c(N)c1"
},
"children": []
},
{
"id": "cmisc0a2k00ox7qdds23lbbt8",
"routeId": "cmisc0a2i00oq7qdd6apz4q7z",
"moleculeId": "ruzwuwsk3mijmlqmsln0zjv0",
"parentId": "cmisc0a2j00ou7qddnee70x1e",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ruzwuwsk3mijmlqmsln0zjv0",
"inchikey": "LEQAOMBKQFMDFZ-UHFFFAOYSA-N",
"smiles": "O=CC=O"
},
"children": []
}
]
},
{
"id": "cmisc0a2j00ov7qddfpusd2fv",
"routeId": "cmisc0a2i00oq7qdd6apz4q7z",
"moleculeId": "lk19umm8fdaaxtl1jqdxm7dp",
"parentId": "cmisc0a2j00os7qddfsn3i2cx",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lk19umm8fdaaxtl1jqdxm7dp",
"inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Br"
},
"children": []
}
]
},
{
"id": "cmisc0a2j00ot7qddid04id13",
"routeId": "cmisc0a2i00oq7qdd6apz4q7z",
"moleculeId": "v8zx4gc8cq9jxvmqvv3ilrn9",
"parentId": "cmisc0a2j00or7qddjc2st4en",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "v8zx4gc8cq9jxvmqvv3ilrn9",
"inchikey": "XMVCNDLOPGLEEP-UHFFFAOYSA-N",
"smiles": "CC(C)(C)c1ccc(-c2nc3cccc(N4CCNCC4)c3o2)cc1"
},
"children": []
}
]
}
}