Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
NS(=O)(=O)c1cc(C(=O)c2cc[nH]c2)ccc1Cl
InChiKey
JPHIICNMOUSOQQ-UHFFFAOYSA-N
Route Signature
9dd536b9f9a7ebc72a18d4efc106ce70a676dfb9e5eeb8a1a41c51bd896469d9
Synthesis route with 3 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_0f701f35ea60bf25482f5ff0",
"signature": "9dd536b9f9a7ebc72a18d4efc106ce70a676dfb9e5eeb8a1a41c51bd896469d9",
"contentHash": "d2f8ed5d0a6d2b0f33b9e7c47af3cb6fcba61afcfa6abdfe8823419effc1193d",
"length": 3,
"isConvergent": true
},
"target": {
"id": "sa_a0a193e2607dc50015ab28bc",
"benchmarkSetId": "3895c2909c53593560c5ba610abc7e6df80513dfd8624165c560451735097d36",
"targetId": "n5-02882",
"moleculeId": "sa_b1aef07f617e8b464b2127b1",
"smiles": "NS(=O)(=O)c1cc(C(=O)c2cc[nH]c2)ccc1Cl",
"routeLength": 3,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_b1aef07f617e8b464b2127b1",
"inchikey": "JPHIICNMOUSOQQ-UHFFFAOYSA-N",
"smiles": "NS(=O)(=O)c1cc(C(=O)c2cc[nH]c2)ccc1Cl"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "10882",
"routeId": "sa_0f701f35ea60bf25482f5ff0",
"moleculeId": "sa_b1aef07f617e8b464b2127b1",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_b1aef07f617e8b464b2127b1",
"inchikey": "JPHIICNMOUSOQQ-UHFFFAOYSA-N",
"smiles": "NS(=O)(=O)c1cc(C(=O)c2cc[nH]c2)ccc1Cl"
},
"smiles": "NS(=O)(=O)c1cc(C(=O)c2cc[nH]c2)ccc1Cl",
"reactionStepId": "sa_1ee9acef2b35ec199e3d0c7d",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20120258954A1;0296;1282519\",\"rsmi\":\"O=S(=O)(c1ccccc1)[n:15]1[cH:14][c:13]([C:11]([c:10]2[cH:9][cH:8][c:6]([Cl:7])[c:5]([S:2]([NH2:1])(=[O:3])=[O:4])[cH:18]2)=[O:12])[cH:17][cH:16]1>CO.[Na+].O>[NH2:1][S:2](=[O:3])(=[O:4])[c:5]1[c:6]([Cl:7])[cH:8][cH:9][c:10]([C:11](=[O:12])[c:13]2[cH:14][nH:15][cH:16][cH:17]2)[cH:18]1\"},\"mapped_reaction_smiles\":\"O=S(=O)(c1ccccc1)[n:15]1[cH:14][c:13]([C:11]([c:10]2[cH:9][cH:8][c:6]([Cl:7])[c:5]([S:2]([NH2:1])(=[O:3])=[O:4])[cH:18]2)=[O:12])[cH:17][cH:16]1>CO.[Na+].O>[NH2:1][S:2](=[O:3])(=[O:4])[c:5]1[c:6]([Cl:7])[cH:8][cH:9][c:10]([C:11](=[O:12])[c:13]2[cH:14][nH:15][cH:16][cH:17]2)[cH:18]1\"}",
"reactionStep": {
"id": "sa_1ee9acef2b35ec199e3d0c7d",
"reactionHash": "061b4e91a550a4eb83d561502684f2e5412178305c31483144addeb8e88c290f"
},
"children": [
{
"id": "10883",
"routeId": "sa_0f701f35ea60bf25482f5ff0",
"moleculeId": "sa_9c12abaf8a497fd5452decc4",
"parentId": "10882",
"isLeaf": false,
"molecule": {
"id": "sa_9c12abaf8a497fd5452decc4",
"inchikey": "SBYQAXDOBQVLDJ-UHFFFAOYSA-N",
"smiles": "NS(=O)(=O)c1cc(C(=O)c2ccn(S(=O)(=O)c3ccccc3)c2)ccc1Cl"
},
"smiles": "NS(=O)(=O)c1cc(C(=O)c2ccn(S(=O)(=O)c3ccccc3)c2)ccc1Cl",
"reactionStepId": "sa_26a43fccf9e613ce81ed7a3f",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20120258954A1;0295;1282518\",\"rsmi\":\"Cl[C:11]([c:10]1[cH:9][cH:8][c:6]([Cl:7])[c:5]([S:2]([NH2:1])(=[O:3])=[O:4])[cH:27]1)=[O:12].[cH:13]1[cH:14][n:15]([S:16](=[O:17])(=[O:18])[c:19]2[cH:20][cH:21][cH:22][cH:23][cH:24]2)[cH:25][cH:26]1>ClCCl.[Al+3].Cl.Cl.Cl>[NH2:1][S:2](=[O:3])(=[O:4])[c:5]1[c:6]([Cl:7])[cH:8][cH:9][c:10]([C:11](=[O:12])[c:13]2[cH:14][n:15]([S:16](=[O:17])(=[O:18])[c:19]3[cH:20][cH:21][cH:22][cH:23][cH:24]3)[cH:25][cH:26]2)[cH:27]1\"},\"mapped_reaction_smiles\":\"Cl[C:11]([c:10]1[cH:9][cH:8][c:6]([Cl:7])[c:5]([S:2]([NH2:1])(=[O:3])=[O:4])[cH:27]1)=[O:12].[cH:13]1[cH:14][n:15]([S:16](=[O:17])(=[O:18])[c:19]2[cH:20][cH:21][cH:22][cH:23][cH:24]2)[cH:25][cH:26]1>ClCCl.[Al+3].Cl.Cl.Cl>[NH2:1][S:2](=[O:3])(=[O:4])[c:5]1[c:6]([Cl:7])[cH:8][cH:9][c:10]([C:11](=[O:12])[c:13]2[cH:14][n:15]([S:16](=[O:17])(=[O:18])[c:19]3[cH:20][cH:21][cH:22][cH:23][cH:24]3)[cH:25][cH:26]2)[cH:27]1\"}",
"reactionStep": {
"id": "sa_26a43fccf9e613ce81ed7a3f",
"reactionHash": "851402ec813c67838136f67e926baec20fd6d6b52f1d800cabd0e4332c8efdc8"
},
"children": [
{
"id": "10884",
"routeId": "sa_0f701f35ea60bf25482f5ff0",
"moleculeId": "sa_a733f011d448a6ce4b0c1f22",
"parentId": "10883",
"isLeaf": false,
"molecule": {
"id": "sa_a733f011d448a6ce4b0c1f22",
"inchikey": "PPPXRIUHKCOOMU-UHFFFAOYSA-N",
"smiles": "O=S(=O)(c1ccccc1)n1cccc1"
},
"smiles": "O=S(=O)(c1ccccc1)n1cccc1",
"reactionStepId": "sa_cfa420d46663b63331181541",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20120258954A1;0294;1282517\",\"rsmi\":\"Cl[S:2](=[O:1])(=[O:3])[c:4]1[cH:5][cH:6][cH:7][cH:8][cH:9]1.[nH:10]1[cH:11][cH:12][cH:13][cH:14]1>ClCCl.[Na+].O>[O:1]=[S:2](=[O:3])([c:4]1[cH:5][cH:6][cH:7][cH:8][cH:9]1)[n:10]1[cH:11][cH:12][cH:13][cH:14]1\"},\"mapped_reaction_smiles\":\"Cl[S:2](=[O:1])(=[O:3])[c:4]1[cH:5][cH:6][cH:7][cH:8][cH:9]1.[nH:10]1[cH:11][cH:12][cH:13][cH:14]1>ClCCl.[Na+].O>[O:1]=[S:2](=[O:3])([c:4]1[cH:5][cH:6][cH:7][cH:8][cH:9]1)[n:10]1[cH:11][cH:12][cH:13][cH:14]1\"}",
"reactionStep": {
"id": "sa_cfa420d46663b63331181541",
"reactionHash": "4dd2950fb2d0a58caea588ed88bd134b9054606efb2d10907f7f5a20b8e2a712"
},
"children": [
{
"id": "10885",
"routeId": "sa_0f701f35ea60bf25482f5ff0",
"moleculeId": "sa_2e449791516bfe12bcac6036",
"parentId": "10884",
"isLeaf": true,
"molecule": {
"id": "sa_2e449791516bfe12bcac6036",
"inchikey": "CSKNSYBAZOQPLR-UHFFFAOYSA-N",
"smiles": "O=S(=O)(Cl)c1ccccc1"
},
"smiles": "O=S(=O)(Cl)c1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "10886",
"routeId": "sa_0f701f35ea60bf25482f5ff0",
"moleculeId": "sa_a58149a14ab98adfdce5010d",
"parentId": "10884",
"isLeaf": true,
"molecule": {
"id": "sa_a58149a14ab98adfdce5010d",
"inchikey": "KAESVJOAVNADME-UHFFFAOYSA-N",
"smiles": "c1cc[nH]c1"
},
"smiles": "c1cc[nH]c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "10887",
"routeId": "sa_0f701f35ea60bf25482f5ff0",
"moleculeId": "sa_55037b017b1f57d1ed24935d",
"parentId": "10883",
"isLeaf": false,
"molecule": {
"id": "sa_55037b017b1f57d1ed24935d",
"inchikey": "SCYSJFKWFQZRJW-UHFFFAOYSA-N",
"smiles": "NS(=O)(=O)c1cc(C(=O)Cl)ccc1Cl"
},
"smiles": "NS(=O)(=O)c1cc(C(=O)Cl)ccc1Cl",
"reactionStepId": "sa_24ca44511b37f109463d550d",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20120258954A1;0096;1282470\",\"rsmi\":\"O=S(Cl)[Cl:13].O[C:11]([c:10]1[cH:9][cH:8][c:6]([Cl:7])[c:5]([S:2]([NH2:1])(=[O:3])=[O:4])[cH:14]1)=[O:12]>CCCCCC>[NH2:1][S:2](=[O:3])(=[O:4])[c:5]1[c:6]([Cl:7])[cH:8][cH:9][c:10]([C:11](=[O:12])[Cl:13])[cH:14]1\"},\"mapped_reaction_smiles\":\"O=S(Cl)[Cl:13].O[C:11]([c:10]1[cH:9][cH:8][c:6]([Cl:7])[c:5]([S:2]([NH2:1])(=[O:3])=[O:4])[cH:14]1)=[O:12]>CCCCCC>[NH2:1][S:2](=[O:3])(=[O:4])[c:5]1[c:6]([Cl:7])[cH:8][cH:9][c:10]([C:11](=[O:12])[Cl:13])[cH:14]1\"}",
"reactionStep": {
"id": "sa_24ca44511b37f109463d550d",
"reactionHash": "b97e32893322217d9e577c62c49a3d47ad0aae28e5fbc8550ef4d68aa563724a"
},
"children": [
{
"id": "10888",
"routeId": "sa_0f701f35ea60bf25482f5ff0",
"moleculeId": "sa_3616bc6489d097238b29596e",
"parentId": "10887",
"isLeaf": true,
"molecule": {
"id": "sa_3616bc6489d097238b29596e",
"inchikey": "FHQAWINGVCDTTG-UHFFFAOYSA-N",
"smiles": "NS(=O)(=O)c1cc(C(=O)O)ccc1Cl"
},
"smiles": "NS(=O)(=O)c1cc(C(=O)O)ccc1Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "10889",
"routeId": "sa_0f701f35ea60bf25482f5ff0",
"moleculeId": "sa_cd67ce42f230ef1a4063353c",
"parentId": "10887",
"isLeaf": true,
"molecule": {
"id": "sa_cd67ce42f230ef1a4063353c",
"inchikey": "FYSNRJHAOHDILO-UHFFFAOYSA-N",
"smiles": "O=S(Cl)Cl"
},
"smiles": "O=S(Cl)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}