Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Nn1c(=O)c(=O)[nH]c2c([N+](=O)[O-])c(Br)c(Br)cc21
InChiKey
RYVFAJZFAVVYNV-UHFFFAOYSA-N
Route Signature
e4bc7b2c97d2d7f3719d50b4c6474c30876ef2dcf18e4db2e22804bb6357276d
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_38a46109418aa87b24b632e4",
"signature": "e4bc7b2c97d2d7f3719d50b4c6474c30876ef2dcf18e4db2e22804bb6357276d",
"contentHash": "0d6421bd1f7179e7b0115fa8bae08ded47d0973947ec7558c2ac05d89a7c30fd",
"length": 4,
"isConvergent": false
},
"target": {
"id": "sa_5ef3f9854a15d73061238d44",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-05422",
"moleculeId": "sa_b1adde47c22888a3e5a2ba4b",
"smiles": "Nn1c(=O)c(=O)[nH]c2c([N+](=O)[O-])c(Br)c(Br)cc21",
"routeLength": 4,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_b1adde47c22888a3e5a2ba4b",
"inchikey": "RYVFAJZFAVVYNV-UHFFFAOYSA-N",
"smiles": "Nn1c(=O)c(=O)[nH]c2c([N+](=O)[O-])c(Br)c(Br)cc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "15698",
"routeId": "sa_38a46109418aa87b24b632e4",
"moleculeId": "sa_b1adde47c22888a3e5a2ba4b",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_b1adde47c22888a3e5a2ba4b",
"inchikey": "RYVFAJZFAVVYNV-UHFFFAOYSA-N",
"smiles": "Nn1c(=O)c(=O)[nH]c2c([N+](=O)[O-])c(Br)c(Br)cc21"
},
"smiles": "Nn1c(=O)c(=O)[nH]c2c([N+](=O)[O-])c(Br)c(Br)cc21",
"reactionStepId": "sa_b3b287540e37514a6e066d2b",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05622952;;368057\",\"rsmi\":\"O=S(=O)(O)O[NH2:1].[nH:2]1[c:3](=[O:4])[c:5](=[O:6])[nH:7][c:8]2[c:9]([N+:10](=[O:11])[O-:12])[c:13]([Br:14])[c:15]([Br:16])[cH:17][c:18]12>O.[K+].O>[NH2:1][n:2]1[c:3](=[O:4])[c:5](=[O:6])[nH:7][c:8]2[c:9]([N+:10](=[O:11])[O-:12])[c:13]([Br:14])[c:15]([Br:16])[cH:17][c:18]12\"},\"mapped_reaction_smiles\":\"O=S(=O)(O)O[NH2:1].[nH:2]1[c:3](=[O:4])[c:5](=[O:6])[nH:7][c:8]2[c:9]([N+:10](=[O:11])[O-:12])[c:13]([Br:14])[c:15]([Br:16])[cH:17][c:18]12>O.[K+].O>[NH2:1][n:2]1[c:3](=[O:4])[c:5](=[O:6])[nH:7][c:8]2[c:9]([N+:10](=[O:11])[O-:12])[c:13]([Br:14])[c:15]([Br:16])[cH:17][c:18]12\"}",
"reactionStep": {
"id": "sa_b3b287540e37514a6e066d2b",
"reactionHash": "69111fd97f8399f731bd32a03e730ec4c61e303928953ac367bb387728217738"
},
"children": [
{
"id": "15699",
"routeId": "sa_38a46109418aa87b24b632e4",
"moleculeId": "sa_5e986ddcaf36382df434d385",
"parentId": "15698",
"isLeaf": true,
"molecule": {
"id": "sa_5e986ddcaf36382df434d385",
"inchikey": "DQPBABKTKYNPMH-UHFFFAOYSA-N",
"smiles": "NOS(=O)(=O)O"
},
"smiles": "NOS(=O)(=O)O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15700",
"routeId": "sa_38a46109418aa87b24b632e4",
"moleculeId": "sa_35b0c79734947fe0204f3879",
"parentId": "15698",
"isLeaf": false,
"molecule": {
"id": "sa_35b0c79734947fe0204f3879",
"inchikey": "HPDZNXVZXICVSF-UHFFFAOYSA-N",
"smiles": "O=c1[nH]c2cc(Br)c(Br)c([N+](=O)[O-])c2[nH]c1=O"
},
"smiles": "O=c1[nH]c2cc(Br)c(Br)c([N+](=O)[O-])c2[nH]c1=O",
"reactionStepId": "sa_499be115c9a63162366f1d66",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05622952;;368055\",\"rsmi\":\"O[N+:11](=[O:12])[O-:13].[O:1]=[c:2]1[nH:3][c:4]2[cH:5][c:6]([Br:7])[c:8]([Br:9])[cH:10][c:14]2[nH:15][c:16]1=[O:17]>O=S(=O)(O)O.[K+]>[O:1]=[c:2]1[nH:3][c:4]2[cH:5][c:6]([Br:7])[c:8]([Br:9])[c:10]([N+:11](=[O:12])[O-:13])[c:14]2[nH:15][c:16]1=[O:17]\"},\"mapped_reaction_smiles\":\"O[N+:11](=[O:12])[O-:13].[O:1]=[c:2]1[nH:3][c:4]2[cH:5][c:6]([Br:7])[c:8]([Br:9])[cH:10][c:14]2[nH:15][c:16]1=[O:17]>O=S(=O)(O)O.[K+]>[O:1]=[c:2]1[nH:3][c:4]2[cH:5][c:6]([Br:7])[c:8]([Br:9])[c:10]([N+:11](=[O:12])[O-:13])[c:14]2[nH:15][c:16]1=[O:17]\"}",
"reactionStep": {
"id": "sa_499be115c9a63162366f1d66",
"reactionHash": "1b508d0c6b61dd5235bdcb6ceeb06b26afc023d85afa34844d0adb4a214fe4c9"
},
"children": [
{
"id": "15701",
"routeId": "sa_38a46109418aa87b24b632e4",
"moleculeId": "sa_a427770843aca69a51dd35ec",
"parentId": "15700",
"isLeaf": false,
"molecule": {
"id": "sa_a427770843aca69a51dd35ec",
"inchikey": "FVXPGHAWNRHHJD-UHFFFAOYSA-N",
"smiles": "O=c1[nH]c2cc(Br)c(Br)cc2[nH]c1=O"
},
"smiles": "O=c1[nH]c2cc(Br)c(Br)cc2[nH]c1=O",
"reactionStepId": "sa_d8994f883b2a82fcc094b0e4",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05622952;;368054\",\"rsmi\":\"O[C:2](=[O:1])[C:13](O)=[O:14].[NH2:3][c:4]1[cH:5][c:6]([Br:7])[c:8]([Br:9])[cH:10][c:11]1[NH2:12]>Cl.O.O>[O:1]=[c:2]1[nH:3][c:4]2[cH:5][c:6]([Br:7])[c:8]([Br:9])[cH:10][c:11]2[nH:12][c:13]1=[O:14]\"},\"mapped_reaction_smiles\":\"O[C:2](=[O:1])[C:13](O)=[O:14].[NH2:3][c:4]1[cH:5][c:6]([Br:7])[c:8]([Br:9])[cH:10][c:11]1[NH2:12]>Cl.O.O>[O:1]=[c:2]1[nH:3][c:4]2[cH:5][c:6]([Br:7])[c:8]([Br:9])[cH:10][c:11]2[nH:12][c:13]1=[O:14]\"}",
"reactionStep": {
"id": "sa_d8994f883b2a82fcc094b0e4",
"reactionHash": "d3882eb34e256c554d4f60755d20577bf20a0410c14ca39ff1df5d8214840732"
},
"children": [
{
"id": "15702",
"routeId": "sa_38a46109418aa87b24b632e4",
"moleculeId": "sa_c82749a431bb8efe5e458b48",
"parentId": "15701",
"isLeaf": true,
"molecule": {
"id": "sa_c82749a431bb8efe5e458b48",
"inchikey": "MUBZPKHOEPUJKR-UHFFFAOYSA-N",
"smiles": "O=C(O)C(=O)O"
},
"smiles": "O=C(O)C(=O)O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15703",
"routeId": "sa_38a46109418aa87b24b632e4",
"moleculeId": "sa_d8ac77e79970515dd71c8d9b",
"parentId": "15701",
"isLeaf": false,
"molecule": {
"id": "sa_d8ac77e79970515dd71c8d9b",
"inchikey": "TTXGKCVKGXHPRI-UHFFFAOYSA-N",
"smiles": "Nc1cc(Br)c(Br)cc1N"
},
"smiles": "Nc1cc(Br)c(Br)cc1N",
"reactionStepId": "sa_6b8b78e2d31ab96b13309a0f",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05622952;;368053\",\"rsmi\":\"O=[N+:4]([O-])[c:3]1[c:2]([NH2:1])[cH:10][c:8]([Br:9])[c:6]([Br:7])[cH:5]1>CCOC(C)=O.[Na+].O>[NH2:1][c:2]1[c:3]([NH2:4])[cH:5][c:6]([Br:7])[c:8]([Br:9])[cH:10]1\"},\"mapped_reaction_smiles\":\"O=[N+:4]([O-])[c:3]1[c:2]([NH2:1])[cH:10][c:8]([Br:9])[c:6]([Br:7])[cH:5]1>CCOC(C)=O.[Na+].O>[NH2:1][c:2]1[c:3]([NH2:4])[cH:5][c:6]([Br:7])[c:8]([Br:9])[cH:10]1\"}",
"reactionStep": {
"id": "sa_6b8b78e2d31ab96b13309a0f",
"reactionHash": "04fd35aff2f77056e18ecaa4eff07f03d1b59b59c2a15d2a901f6897af6108e0"
},
"children": [
{
"id": "15704",
"routeId": "sa_38a46109418aa87b24b632e4",
"moleculeId": "sa_4503b32867dd3370864283bf",
"parentId": "15703",
"isLeaf": true,
"molecule": {
"id": "sa_4503b32867dd3370864283bf",
"inchikey": "QIDSVLUIWDDFKL-UHFFFAOYSA-N",
"smiles": "Nc1cc(Br)c(Br)cc1[N+](=O)[O-]"
},
"smiles": "Nc1cc(Br)c(Br)cc1[N+](=O)[O-]",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "15705",
"routeId": "sa_38a46109418aa87b24b632e4",
"moleculeId": "sa_edac0a7fd043198784a28dd9",
"parentId": "15700",
"isLeaf": true,
"molecule": {
"id": "sa_edac0a7fd043198784a28dd9",
"inchikey": "GRYLNZFGIOXLOG-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])O"
},
"smiles": "O=[N+]([O-])O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}