Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Brc1ccc(-c2cnc3nnc(Cc4c[nH]c5ccccc45)n3n2)cc1
InChiKey
TWNJPOVZLPPMMG-UHFFFAOYSA-N
Route Signature
9e2b0ebc944bd6cbb569ad9d0e99fc87b08a999434aaa45bf01e31cce9a93bb2
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_c8c7f02789f4e6f6d1186208",
"signature": "9e2b0ebc944bd6cbb569ad9d0e99fc87b08a999434aaa45bf01e31cce9a93bb2",
"contentHash": "b25966217edb7969b1762e0102583fd74550403278e3bddfb7f3075fe36c85d7",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_a5bcce8237c533f97c371387",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-05196",
"moleculeId": "sa_2e0fd7b0702db904efd4d345",
"smiles": "Brc1ccc(-c2cnc3nnc(Cc4c[nH]c5ccccc45)n3n2)cc1",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_2e0fd7b0702db904efd4d345",
"inchikey": "TWNJPOVZLPPMMG-UHFFFAOYSA-N",
"smiles": "Brc1ccc(-c2cnc3nnc(Cc4c[nH]c5ccccc45)n3n2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "15642",
"routeId": "sa_c8c7f02789f4e6f6d1186208",
"moleculeId": "sa_2e0fd7b0702db904efd4d345",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_2e0fd7b0702db904efd4d345",
"inchikey": "TWNJPOVZLPPMMG-UHFFFAOYSA-N",
"smiles": "Brc1ccc(-c2cnc3nnc(Cc4c[nH]c5ccccc45)n3n2)cc1"
},
"smiles": "Brc1ccc(-c2cnc3nnc(Cc4c[nH]c5ccccc45)n3n2)cc1",
"reactionStepId": "sa_4ea8082a77ca22badb823240",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20130324542A1;0192;1457111\",\"rsmi\":\"O=[C:9]([CH2:10][c:11]1[cH:12][nH:13][c:14]2[cH:15][cH:16][cH:17][cH:18][c:19]12)[NH:20][NH:21][c:22]1[n:8][n:7][c:6](-[c:5]2[cH:4][cH:3][c:2]([Br:1])[cH:26][cH:25]2)[cH:24][n:23]1>O=C(Cc1ccc2ncccc2c1)NNc1ncc(-c2ccccc2)nn1>[Br:1][c:2]1[cH:3][cH:4][c:5](-[c:6]2[n:7][n:8]3[c:9]([CH2:10][c:11]4[cH:12][nH:13][c:14]5[cH:15][cH:16][cH:17][cH:18][c:19]45)[n:20][n:21][c:22]3[n:23][cH:24]2)[cH:25][cH:26]1\"},\"mapped_reaction_smiles\":\"O=[C:9]([CH2:10][c:11]1[cH:12][nH:13][c:14]2[cH:15][cH:16][cH:17][cH:18][c:19]12)[NH:20][NH:21][c:22]1[n:8][n:7][c:6](-[c:5]2[cH:4][cH:3][c:2]([Br:1])[cH:26][cH:25]2)[cH:24][n:23]1>O=C(Cc1ccc2ncccc2c1)NNc1ncc(-c2ccccc2)nn1>[Br:1][c:2]1[cH:3][cH:4][c:5](-[c:6]2[n:7][n:8]3[c:9]([CH2:10][c:11]4[cH:12][nH:13][c:14]5[cH:15][cH:16][cH:17][cH:18][c:19]45)[n:20][n:21][c:22]3[n:23][cH:24]2)[cH:25][cH:26]1\"}",
"reactionStep": {
"id": "sa_4ea8082a77ca22badb823240",
"reactionHash": "0791996ac4a6401f2e2c33f04f88c7709dfa7962e44f17b37d55afb3e24fa800"
},
"children": [
{
"id": "15643",
"routeId": "sa_c8c7f02789f4e6f6d1186208",
"moleculeId": "sa_9f2de772befb034b1d053c65",
"parentId": "15642",
"isLeaf": false,
"molecule": {
"id": "sa_9f2de772befb034b1d053c65",
"inchikey": "FMFLRPSPHCJRMT-UHFFFAOYSA-N",
"smiles": "O=C(Cc1c[nH]c2ccccc12)NNc1ncc(-c2ccc(Br)cc2)nn1"
},
"smiles": "O=C(Cc1c[nH]c2ccccc12)NNc1ncc(-c2ccc(Br)cc2)nn1",
"reactionStepId": "sa_049555026154f9a0278e994f",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20130324542A1;0190;1457110\",\"rsmi\":\"O[C:2](=[O:1])[CH2:3][c:4]1[cH:5][nH:6][c:7]2[cH:8][cH:9][cH:10][cH:11][c:12]12.[NH2:13][NH:14][c:15]1[n:16][cH:17][c:18](-[c:19]2[cH:20][cH:21][c:22]([Br:23])[cH:24][cH:25]2)[n:26][n:27]1>NNc1ncc(-c2ccccc2)nn1.O=C(O)Cc1ccc2ncccc2c1>[O:1]=[C:2]([CH2:3][c:4]1[cH:5][nH:6][c:7]2[cH:8][cH:9][cH:10][cH:11][c:12]12)[NH:13][NH:14][c:15]1[n:16][cH:17][c:18](-[c:19]2[cH:20][cH:21][c:22]([Br:23])[cH:24][cH:25]2)[n:26][n:27]1\"},\"mapped_reaction_smiles\":\"O[C:2](=[O:1])[CH2:3][c:4]1[cH:5][nH:6][c:7]2[cH:8][cH:9][cH:10][cH:11][c:12]12.[NH2:13][NH:14][c:15]1[n:16][cH:17][c:18](-[c:19]2[cH:20][cH:21][c:22]([Br:23])[cH:24][cH:25]2)[n:26][n:27]1>NNc1ncc(-c2ccccc2)nn1.O=C(O)Cc1ccc2ncccc2c1>[O:1]=[C:2]([CH2:3][c:4]1[cH:5][nH:6][c:7]2[cH:8][cH:9][cH:10][cH:11][c:12]12)[NH:13][NH:14][c:15]1[n:16][cH:17][c:18](-[c:19]2[cH:20][cH:21][c:22]([Br:23])[cH:24][cH:25]2)[n:26][n:27]1\"}",
"reactionStep": {
"id": "sa_049555026154f9a0278e994f",
"reactionHash": "86b45050b6e2036dcd6616fd854a134720ad2a2e0f4a65c4996c8a5e747e977d"
},
"children": [
{
"id": "15644",
"routeId": "sa_c8c7f02789f4e6f6d1186208",
"moleculeId": "sa_79c44d2217c22cff8646b73a",
"parentId": "15643",
"isLeaf": false,
"molecule": {
"id": "sa_79c44d2217c22cff8646b73a",
"inchikey": "CCSMKMZSEWCEFO-UHFFFAOYSA-N",
"smiles": "NNc1ncc(-c2ccc(Br)cc2)nn1"
},
"smiles": "NNc1ncc(-c2ccc(Br)cc2)nn1",
"reactionStepId": "sa_e92693f811b2773aee82ceae",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20130324542A1;0188;1457109\",\"rsmi\":\"CS(=O)[c:3]1[n:4][cH:5][c:6](-[c:7]2[cH:8][cH:9][c:10]([Br:11])[cH:12][cH:13]2)[n:14][n:15]1.CS(=O)c1ncc(-c2ccccc2)[n:1][n:2]1>>[NH2:1][NH:2][c:3]1[n:4][cH:5][c:6](-[c:7]2[cH:8][cH:9][c:10]([Br:11])[cH:12][cH:13]2)[n:14][n:15]1\"},\"mapped_reaction_smiles\":\"CS(=O)[c:3]1[n:4][cH:5][c:6](-[c:7]2[cH:8][cH:9][c:10]([Br:11])[cH:12][cH:13]2)[n:14][n:15]1.CS(=O)c1ncc(-c2ccccc2)[n:1][n:2]1>>[NH2:1][NH:2][c:3]1[n:4][cH:5][c:6](-[c:7]2[cH:8][cH:9][c:10]([Br:11])[cH:12][cH:13]2)[n:14][n:15]1\"}",
"reactionStep": {
"id": "sa_e92693f811b2773aee82ceae",
"reactionHash": "c4c3ce16c81636ef83770d5da581546f604d2f5ba1853f34530d79543fee9d08"
},
"children": [
{
"id": "15645",
"routeId": "sa_c8c7f02789f4e6f6d1186208",
"moleculeId": "sa_5830d7ff2af7c4991df2cca8",
"parentId": "15644",
"isLeaf": true,
"molecule": {
"id": "sa_5830d7ff2af7c4991df2cca8",
"inchikey": "YZBSXCKXUYYPQL-UHFFFAOYSA-N",
"smiles": "CS(=O)c1ncc(-c2ccc(Br)cc2)nn1"
},
"smiles": "CS(=O)c1ncc(-c2ccc(Br)cc2)nn1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15646",
"routeId": "sa_c8c7f02789f4e6f6d1186208",
"moleculeId": "sa_71c876f4573e2c7a7c17ccbe",
"parentId": "15644",
"isLeaf": true,
"molecule": {
"id": "sa_71c876f4573e2c7a7c17ccbe",
"inchikey": "ZPLKMHMFRUZCFM-UHFFFAOYSA-N",
"smiles": "CS(=O)c1ncc(-c2ccccc2)nn1"
},
"smiles": "CS(=O)c1ncc(-c2ccccc2)nn1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "15647",
"routeId": "sa_c8c7f02789f4e6f6d1186208",
"moleculeId": "sa_f79b048c94d582cdf30b85c9",
"parentId": "15643",
"isLeaf": true,
"molecule": {
"id": "sa_f79b048c94d582cdf30b85c9",
"inchikey": "SEOVTRFCIGRIMH-UHFFFAOYSA-N",
"smiles": "O=C(O)Cc1c[nH]c2ccccc12"
},
"smiles": "O=C(O)Cc1c[nH]c2ccccc12",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}