Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1nc(N)nc(-c2cccc(F)c2)c1-c1ccncc1
InChiKey
NGQFKZCCPNRCCG-UHFFFAOYSA-N
Route Signature
e78c59526d55ae6726fea2b5d667d1804c9631ec2315732e9bd1b499256285da
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_e52d1e488694821725433fa9",
"signature": "e78c59526d55ae6726fea2b5d667d1804c9631ec2315732e9bd1b499256285da",
"contentHash": "a1b5374568f201c7683c2fed8510364d98d9698ca944e94a704b0a53bd2545ee",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_fa284cb4ae8ff6abb0bd12ca",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-08013",
"moleculeId": "sa_d8d048a46d036b3b5bd5938f",
"smiles": "COc1nc(N)nc(-c2cccc(F)c2)c1-c1ccncc1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_d8d048a46d036b3b5bd5938f",
"inchikey": "NGQFKZCCPNRCCG-UHFFFAOYSA-N",
"smiles": "COc1nc(N)nc(-c2cccc(F)c2)c1-c1ccncc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16334",
"routeId": "sa_e52d1e488694821725433fa9",
"moleculeId": "sa_d8d048a46d036b3b5bd5938f",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_d8d048a46d036b3b5bd5938f",
"inchikey": "NGQFKZCCPNRCCG-UHFFFAOYSA-N",
"smiles": "COc1nc(N)nc(-c2cccc(F)c2)c1-c1ccncc1"
},
"smiles": "COc1nc(N)nc(-c2cccc(F)c2)c1-c1ccncc1",
"reactionStepId": "sa_1b62962e8971dbafebe62f14",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090030023A1;0204;661008\",\"rsmi\":\"Cl[c:3]1[c:4](-[c:5]2[cH:6][cH:7][n:8][cH:9][cH:10]2)[c:11](-[c:12]2[cH:13][c:14]([F:15])[cH:16][cH:17][cH:18]2)[n:19][c:20]([NH2:21])[n:22]1.[CH3:1][OH:2]>CCOC(C)=O.[Na]>[CH3:1][O:2][c:3]1[c:4](-[c:5]2[cH:6][cH:7][n:8][cH:9][cH:10]2)[c:11](-[c:12]2[cH:13][c:14]([F:15])[cH:16][cH:17][cH:18]2)[n:19][c:20]([NH2:21])[n:22]1\"},\"mapped_reaction_smiles\":\"Cl[c:3]1[c:4](-[c:5]2[cH:6][cH:7][n:8][cH:9][cH:10]2)[c:11](-[c:12]2[cH:13][c:14]([F:15])[cH:16][cH:17][cH:18]2)[n:19][c:20]([NH2:21])[n:22]1.[CH3:1][OH:2]>CCOC(C)=O.[Na]>[CH3:1][O:2][c:3]1[c:4](-[c:5]2[cH:6][cH:7][n:8][cH:9][cH:10]2)[c:11](-[c:12]2[cH:13][c:14]([F:15])[cH:16][cH:17][cH:18]2)[n:19][c:20]([NH2:21])[n:22]1\"}",
"reactionStep": {
"id": "sa_1b62962e8971dbafebe62f14",
"reactionHash": "af079591e306da559a2c60e6667a4516c7e51992ebcf840ea82d06acfc4663a5"
},
"children": [
{
"id": "16335",
"routeId": "sa_e52d1e488694821725433fa9",
"moleculeId": "sa_4ae06402d1892dfae2e0c9cc",
"parentId": "16334",
"isLeaf": false,
"molecule": {
"id": "sa_4ae06402d1892dfae2e0c9cc",
"inchikey": "CVBIYDYLLHPKEU-UHFFFAOYSA-N",
"smiles": "Nc1nc(Cl)c(-c2ccncc2)c(-c2cccc(F)c2)n1"
},
"smiles": "Nc1nc(Cl)c(-c2ccncc2)c(-c2cccc(F)c2)n1",
"reactionStepId": "sa_2f92517b0dcfeeee7ae9ab09",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090030023A1;0198;661007\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:20].O=[c:19]1[c:12](-[c:13]2[cH:14][cH:15][n:16][cH:17][cH:18]2)[c:4](-[c:5]2[cH:6][c:7]([F:8])[cH:9][cH:10][cH:11]2)[n:3][c:2]([NH2:1])[nH:21]1>>[NH2:1][c:2]1[n:3][c:4](-[c:5]2[cH:6][c:7]([F:8])[cH:9][cH:10][cH:11]2)[c:12](-[c:13]2[cH:14][cH:15][n:16][cH:17][cH:18]2)[c:19]([Cl:20])[n:21]1\"},\"mapped_reaction_smiles\":\"O=P(Cl)(Cl)[Cl:20].O=[c:19]1[c:12](-[c:13]2[cH:14][cH:15][n:16][cH:17][cH:18]2)[c:4](-[c:5]2[cH:6][c:7]([F:8])[cH:9][cH:10][cH:11]2)[n:3][c:2]([NH2:1])[nH:21]1>>[NH2:1][c:2]1[n:3][c:4](-[c:5]2[cH:6][c:7]([F:8])[cH:9][cH:10][cH:11]2)[c:12](-[c:13]2[cH:14][cH:15][n:16][cH:17][cH:18]2)[c:19]([Cl:20])[n:21]1\"}",
"reactionStep": {
"id": "sa_2f92517b0dcfeeee7ae9ab09",
"reactionHash": "b517384c1c9e9326b090bc4660d8266fd20af040eb4eb39ff8042c08a49aef51"
},
"children": [
{
"id": "16336",
"routeId": "sa_e52d1e488694821725433fa9",
"moleculeId": "sa_b4c96f1ae94357225b0c6be3",
"parentId": "16335",
"isLeaf": true,
"molecule": {
"id": "sa_b4c96f1ae94357225b0c6be3",
"inchikey": "TYWXVCAFFDUXLQ-UHFFFAOYSA-N",
"smiles": "Nc1nc(-c2cccc(F)c2)c(-c2ccncc2)c(=O)[nH]1"
},
"smiles": "Nc1nc(-c2cccc(F)c2)c(-c2ccncc2)c(=O)[nH]1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16337",
"routeId": "sa_e52d1e488694821725433fa9",
"moleculeId": "sa_312a7cd3d48a055e9bc98180",
"parentId": "16335",
"isLeaf": true,
"molecule": {
"id": "sa_312a7cd3d48a055e9bc98180",
"inchikey": "XHXFXVLFKHQFAL-UHFFFAOYSA-N",
"smiles": "O=P(Cl)(Cl)Cl"
},
"smiles": "O=P(Cl)(Cl)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "16338",
"routeId": "sa_e52d1e488694821725433fa9",
"moleculeId": "sa_061a3efbe4d30c2cc87d48e7",
"parentId": "16334",
"isLeaf": true,
"molecule": {
"id": "sa_061a3efbe4d30c2cc87d48e7",
"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
"smiles": "CO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}