Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COCCC1CNCCN1C
InChiKey
FFNWDFIAKAJYPR-UHFFFAOYSA-N
Route Signature
116baf78ac58a4120548e8fca6a42a9546dcbf41a6b0f11161de60e02090cf7a
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a6301207qddc4o1zz5d",
"signature": "116baf78ac58a4120548e8fca6a42a9546dcbf41a6b0f11161de60e02090cf7a",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a63011z7qddls4yl178",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-05406",
"moleculeId": "pu1po0yood5dnt2n2ean0esq",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "pu1po0yood5dnt2n2ean0esq",
"inchikey": "FFNWDFIAKAJYPR-UHFFFAOYSA-N",
"smiles": "COCCC1CNCCN1C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a6401217qddttdne5ft",
"routeId": "cmisc0a6301207qddc4o1zz5d",
"moleculeId": "pu1po0yood5dnt2n2ean0esq",
"parentId": null,
"reactionStepId": "iuzil4u4t7n3f24xrigdl8zk",
"isLeaf": false,
"molecule": {
"id": "pu1po0yood5dnt2n2ean0esq",
"inchikey": "FFNWDFIAKAJYPR-UHFFFAOYSA-N",
"smiles": "COCCC1CNCCN1C"
},
"reactionStep": {
"id": "iuzil4u4t7n3f24xrigdl8zk",
"reactionHash": "becf9d99600376bf065a194a613ebe8316cb1078a1d6f44eb75f4603435b713c",
"template": null,
"metadata": "{\"ID\":\"US20060270656A1;0349;409943\",\"rsmi\":\"c1ccc(C(c2ccccc2)(c2ccccc2)[N:7]2[CH2:6][CH:5]([CH2:4][CH2:3][O:2][CH3:1])[N:10]([CH3:11])[CH2:9][CH2:8]2)cc1>CCO.Cl>[CH3:1][O:2][CH2:3][CH2:4][CH:5]1[CH2:6][NH:7][CH2:8][CH2:9][N:10]1[CH3:11]\"}"
},
"children": [
{
"id": "cmisc0a6401227qddh1i9rpx2",
"routeId": "cmisc0a6301207qddc4o1zz5d",
"moleculeId": "wuex4cxk2ha1uf1klcakvwrd",
"parentId": "cmisc0a6401217qddttdne5ft",
"reactionStepId": "b40b7md9fkse9sjipdsm515k",
"isLeaf": false,
"molecule": {
"id": "wuex4cxk2ha1uf1klcakvwrd",
"inchikey": "ZIIYCXBNVXFPHQ-UHFFFAOYSA-N",
"smiles": "COCCC1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CCN1C"
},
"reactionStep": {
"id": "b40b7md9fkse9sjipdsm515k",
"reactionHash": "5ec2b94985f05e374882861fbea562fa7f68a66acb8805b142734c423366758e",
"template": null,
"metadata": "{\"ID\":\"US20060270656A1;0347;409942\",\"rsmi\":\"O=[CH2:30].[CH3:1][O:2][CH2:3][CH2:4][CH:5]1[CH2:6][N:7]([C:8]([c:9]2[cH:10][cH:11][cH:12][cH:13][cH:14]2)([c:15]2[cH:16][cH:17][cH:18][cH:19][cH:20]2)[c:21]2[cH:22][cH:23][cH:24][cH:25][cH:26]2)[CH2:27][CH2:28][NH:29]1>CC(=O)OB(OC(C)=O)OC(C)=O.ClCCl.O.Cl.[Na+].[Na+]>[CH3:1][O:2][CH2:3][CH2:4][CH:5]1[CH2:6][N:7]([C:8]([c:9]2[cH:10][cH:11][cH:12][cH:13][cH:14]2)([c:15]2[cH:16][cH:17][cH:18][cH:19][cH:20]2)[c:21]2[cH:22][cH:23][cH:24][cH:25][cH:26]2)[CH2:27][CH2:28][N:29]1[CH3:30]\"}"
},
"children": [
{
"id": "cmisc0a6401237qddr3qfpptd",
"routeId": "cmisc0a6301207qddc4o1zz5d",
"moleculeId": "evt7051runbx2br4l0ki9toc",
"parentId": "cmisc0a6401227qddh1i9rpx2",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "evt7051runbx2br4l0ki9toc",
"inchikey": "WSFSSNUMVMOOMR-UHFFFAOYSA-N",
"smiles": "C=O"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0a6401247qddg1ne844v",
"routeId": "cmisc0a6301207qddc4o1zz5d",
"moleculeId": "k6ayafk0m5dm3u3vtf2xhw2z",
"parentId": "cmisc0a6401227qddh1i9rpx2",
"reactionStepId": "dw5tdzjvpylgi40lt37j1g4i",
"isLeaf": false,
"molecule": {
"id": "k6ayafk0m5dm3u3vtf2xhw2z",
"inchikey": "CURURZYURWGLOR-UHFFFAOYSA-N",
"smiles": "COCCC1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CCN1"
},
"reactionStep": {
"id": "dw5tdzjvpylgi40lt37j1g4i",
"reactionHash": "7f06693fd3ce61df2a603d2a4b33450d0f7000cb73755dad4d3abe17b8fe38d7",
"template": null,
"metadata": "{\"ID\":\"US20060270656A1;0345;409941\",\"rsmi\":\"Cl[C:8]([c:9]1[cH:10][cH:11][cH:12][cH:13][cH:14]1)([c:15]1[cH:16][cH:17][cH:18][cH:19][cH:20]1)[c:21]1[cH:22][cH:23][cH:24][cH:25][cH:26]1.[CH3:1][O:2][CH2:3][CH2:4][CH:5]1[CH2:6][NH:7][CH2:27][CH2:28][NH:29]1>CCN(CC)CC.ClCCl>[CH3:1][O:2][CH2:3][CH2:4][CH:5]1[CH2:6][N:7]([C:8]([c:9]2[cH:10][cH:11][cH:12][cH:13][cH:14]2)([c:15]2[cH:16][cH:17][cH:18][cH:19][cH:20]2)[c:21]2[cH:22][cH:23][cH:24][cH:25][cH:26]2)[CH2:27][CH2:28][NH:29]1\"}"
},
"children": [
{
"id": "cmisc0a6401257qddhrdlo830",
"routeId": "cmisc0a6301207qddc4o1zz5d",
"moleculeId": "kx51q020b9qixhcg2tzfket7",
"parentId": "cmisc0a6401247qddg1ne844v",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "kx51q020b9qixhcg2tzfket7",
"inchikey": "JLKZFXSTWRYDHS-UHFFFAOYSA-N",
"smiles": "COCCC1CNCCN1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0a6401267qddt07sfien",
"routeId": "cmisc0a6301207qddc4o1zz5d",
"moleculeId": "idygq94ujiw2bd6birrkgssl",
"parentId": "cmisc0a6401247qddg1ne844v",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "idygq94ujiw2bd6birrkgssl",
"inchikey": "JBWKIWSBJXDJDT-UHFFFAOYSA-N",
"smiles": "ClC(c1ccccc1)(c1ccccc1)c1ccccc1"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}