Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=c1[nH]c(=S)n(-c2cc(Cl)cc(Cl)c2)c2nc[nH]c12
InChiKey
ZROZMNUJJBQHOZ-UHFFFAOYSA-N
Route Signature
a9525d8b8d232bc75bc05b21a7003ae6ff6e41ad810932030d9b1425bc621b25
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_bfdb48496c996d957d5dd1db",
"signature": "a9525d8b8d232bc75bc05b21a7003ae6ff6e41ad810932030d9b1425bc621b25",
"contentHash": "251c0a4197a23eadb768c19049a441d5eaa21861283c4dc3b22575fab42cad40",
"length": 4,
"isConvergent": false
},
"target": {
"id": "sa_0a9ac4b603966af2286d5837",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-01586",
"moleculeId": "sa_7c8b2129a48c05e8a0f19432",
"smiles": "O=c1[nH]c(=S)n(-c2cc(Cl)cc(Cl)c2)c2nc[nH]c12",
"routeLength": 4,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_7c8b2129a48c05e8a0f19432",
"inchikey": "ZROZMNUJJBQHOZ-UHFFFAOYSA-N",
"smiles": "O=c1[nH]c(=S)n(-c2cc(Cl)cc(Cl)c2)c2nc[nH]c12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "5743",
"routeId": "sa_bfdb48496c996d957d5dd1db",
"moleculeId": "sa_7c8b2129a48c05e8a0f19432",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_7c8b2129a48c05e8a0f19432",
"inchikey": "ZROZMNUJJBQHOZ-UHFFFAOYSA-N",
"smiles": "O=c1[nH]c(=S)n(-c2cc(Cl)cc(Cl)c2)c2nc[nH]c12"
},
"smiles": "O=c1[nH]c(=S)n(-c2cc(Cl)cc(Cl)c2)c2nc[nH]c12",
"reactionStepId": "sa_9b37cfa5c72c998cc401cf11",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090286813A1;0152;793691\",\"rsmi\":\"O=[CH:18]O.[O:1]=[c:2]1[nH:3][c:4](=[S:5])[n:6](-[c:7]2[cH:8][c:9]([Cl:10])[cH:11][c:12]([Cl:13])[cH:14]2)[c:15]([NH2:19])[c:16]1[NH2:17]>>[O:1]=[c:2]1[nH:3][c:4](=[S:5])[n:6](-[c:7]2[cH:8][c:9]([Cl:10])[cH:11][c:12]([Cl:13])[cH:14]2)[c:15]2[c:16]1[nH:17][cH:18][n:19]2\"},\"mapped_reaction_smiles\":\"O=[CH:18]O.[O:1]=[c:2]1[nH:3][c:4](=[S:5])[n:6](-[c:7]2[cH:8][c:9]([Cl:10])[cH:11][c:12]([Cl:13])[cH:14]2)[c:15]([NH2:19])[c:16]1[NH2:17]>>[O:1]=[c:2]1[nH:3][c:4](=[S:5])[n:6](-[c:7]2[cH:8][c:9]([Cl:10])[cH:11][c:12]([Cl:13])[cH:14]2)[c:15]2[c:16]1[nH:17][cH:18][n:19]2\"}",
"reactionStep": {
"id": "sa_9b37cfa5c72c998cc401cf11",
"reactionHash": "106d662c2940096f5b7c7fc0006a6b7b315feff1a3c95481a73c4c6c7e186318"
},
"children": [
{
"id": "5744",
"routeId": "sa_bfdb48496c996d957d5dd1db",
"moleculeId": "sa_3bff5ea8042027b95a7e61c6",
"parentId": "5743",
"isLeaf": true,
"molecule": {
"id": "sa_3bff5ea8042027b95a7e61c6",
"inchikey": "BDAGIHXWWSANSR-UHFFFAOYSA-N",
"smiles": "O=CO"
},
"smiles": "O=CO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "5745",
"routeId": "sa_bfdb48496c996d957d5dd1db",
"moleculeId": "sa_c5412d274a0f4beadd2a78d4",
"parentId": "5743",
"isLeaf": false,
"molecule": {
"id": "sa_c5412d274a0f4beadd2a78d4",
"inchikey": "UPFPHOJOLMCCPI-UHFFFAOYSA-N",
"smiles": "Nc1c(N)n(-c2cc(Cl)cc(Cl)c2)c(=S)[nH]c1=O"
},
"smiles": "Nc1c(N)n(-c2cc(Cl)cc(Cl)c2)c(=S)[nH]c1=O",
"reactionStepId": "sa_f8662e52dcd2d8f17da72d30",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090286813A1;0150;793690\",\"rsmi\":\"O=[N:1][c:2]1[c:3]([NH2:4])[n:5](-[c:6]2[cH:7][c:8]([Cl:9])[cH:10][c:11]([Cl:12])[cH:13]2)[c:14](=[S:15])[nH:16][c:17]1=[O:18]>N.O.O=S(=O)(O)O.O=S(O)S(=O)O.[Na+].[Na+]>[NH2:1][c:2]1[c:3]([NH2:4])[n:5](-[c:6]2[cH:7][c:8]([Cl:9])[cH:10][c:11]([Cl:12])[cH:13]2)[c:14](=[S:15])[nH:16][c:17]1=[O:18]\"},\"mapped_reaction_smiles\":\"O=[N:1][c:2]1[c:3]([NH2:4])[n:5](-[c:6]2[cH:7][c:8]([Cl:9])[cH:10][c:11]([Cl:12])[cH:13]2)[c:14](=[S:15])[nH:16][c:17]1=[O:18]>N.O.O=S(=O)(O)O.O=S(O)S(=O)O.[Na+].[Na+]>[NH2:1][c:2]1[c:3]([NH2:4])[n:5](-[c:6]2[cH:7][c:8]([Cl:9])[cH:10][c:11]([Cl:12])[cH:13]2)[c:14](=[S:15])[nH:16][c:17]1=[O:18]\"}",
"reactionStep": {
"id": "sa_f8662e52dcd2d8f17da72d30",
"reactionHash": "cb07228b14ce03c86849bba056b2373c2e6e94594549634452258e6bf8683f34"
},
"children": [
{
"id": "5746",
"routeId": "sa_bfdb48496c996d957d5dd1db",
"moleculeId": "sa_772bbcbcf85d697d0b4036f7",
"parentId": "5745",
"isLeaf": false,
"molecule": {
"id": "sa_772bbcbcf85d697d0b4036f7",
"inchikey": "LDGBVCFYXHPSTP-UHFFFAOYSA-N",
"smiles": "Nc1c(N=O)c(=O)[nH]c(=S)n1-c1cc(Cl)cc(Cl)c1"
},
"smiles": "Nc1c(N=O)c(=O)[nH]c(=S)n1-c1cc(Cl)cc(Cl)c1",
"reactionStepId": "sa_01feaac04441ff3730a49a21",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090286813A1;0148;793689\",\"rsmi\":\"[NH2:1][c:2]1[cH:3][c:6](=[O:7])[nH:8][c:9](=[S:10])[n:11]1-[c:12]1[cH:13][c:14]([Cl:15])[cH:16][c:17]([Cl:18])[cH:19]1.O[N:4]=[O:5]>CC(=O)O.O.[Na+]>[NH2:1][c:2]1[c:3]([N:4]=[O:5])[c:6](=[O:7])[nH:8][c:9](=[S:10])[n:11]1-[c:12]1[cH:13][c:14]([Cl:15])[cH:16][c:17]([Cl:18])[cH:19]1\"},\"mapped_reaction_smiles\":\"[NH2:1][c:2]1[cH:3][c:6](=[O:7])[nH:8][c:9](=[S:10])[n:11]1-[c:12]1[cH:13][c:14]([Cl:15])[cH:16][c:17]([Cl:18])[cH:19]1.O[N:4]=[O:5]>CC(=O)O.O.[Na+]>[NH2:1][c:2]1[c:3]([N:4]=[O:5])[c:6](=[O:7])[nH:8][c:9](=[S:10])[n:11]1-[c:12]1[cH:13][c:14]([Cl:15])[cH:16][c:17]([Cl:18])[cH:19]1\"}",
"reactionStep": {
"id": "sa_01feaac04441ff3730a49a21",
"reactionHash": "f092809038b7d7cca731166f29ff05a39caf16683f47bf87a69a92312c2fb5f2"
},
"children": [
{
"id": "5747",
"routeId": "sa_bfdb48496c996d957d5dd1db",
"moleculeId": "sa_81c0446884d57a7253ff6b54",
"parentId": "5746",
"isLeaf": true,
"molecule": {
"id": "sa_81c0446884d57a7253ff6b54",
"inchikey": "IOVCWXUNBOPUCH-UHFFFAOYSA-N",
"smiles": "[O-]N=[OH+]"
},
"smiles": "O=NO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "5748",
"routeId": "sa_bfdb48496c996d957d5dd1db",
"moleculeId": "sa_1eeacb0c2b92a0a33e7b154f",
"parentId": "5746",
"isLeaf": false,
"molecule": {
"id": "sa_1eeacb0c2b92a0a33e7b154f",
"inchikey": "MBBLLBUROKJION-UHFFFAOYSA-N",
"smiles": "Nc1cc(=O)[nH]c(=S)n1-c1cc(Cl)cc(Cl)c1"
},
"smiles": "Nc1cc(=O)[nH]c(=S)n1-c1cc(Cl)cc(Cl)c1",
"reactionStepId": "sa_004679755c5e9279ab9cccf3",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090286813A1;0146;793688\",\"rsmi\":\"CCO[C:4]([CH2:3][C:2]#[N:1])=[O:5].[NH2:6][C:7](=[S:8])[NH:9][c:10]1[cH:11][c:12]([Cl:13])[cH:14][c:15]([Cl:16])[cH:17]1>CCO.CCO.O.O=S(=O)(O)O.[Na+]>[NH2:1][c:2]1[cH:3][c:4](=[O:5])[nH:6][c:7](=[S:8])[n:9]1-[c:10]1[cH:11][c:12]([Cl:13])[cH:14][c:15]([Cl:16])[cH:17]1\"},\"mapped_reaction_smiles\":\"CCO[C:4]([CH2:3][C:2]#[N:1])=[O:5].[NH2:6][C:7](=[S:8])[NH:9][c:10]1[cH:11][c:12]([Cl:13])[cH:14][c:15]([Cl:16])[cH:17]1>CCO.CCO.O.O=S(=O)(O)O.[Na+]>[NH2:1][c:2]1[cH:3][c:4](=[O:5])[nH:6][c:7](=[S:8])[n:9]1-[c:10]1[cH:11][c:12]([Cl:13])[cH:14][c:15]([Cl:16])[cH:17]1\"}",
"reactionStep": {
"id": "sa_004679755c5e9279ab9cccf3",
"reactionHash": "beeb8d44b10eaf49b10fc1bb7776a5a0424210b389ddf1ba7e6852beb6ce7ac9"
},
"children": [
{
"id": "5749",
"routeId": "sa_bfdb48496c996d957d5dd1db",
"moleculeId": "sa_294c45c96c0bdf45b6df3546",
"parentId": "5748",
"isLeaf": true,
"molecule": {
"id": "sa_294c45c96c0bdf45b6df3546",
"inchikey": "BNJARXOEVLYKDN-UHFFFAOYSA-N",
"smiles": "N=C(S)Nc1cc(Cl)cc(Cl)c1"
},
"smiles": "NC(=S)Nc1cc(Cl)cc(Cl)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "5750",
"routeId": "sa_bfdb48496c996d957d5dd1db",
"moleculeId": "sa_065e13191da7c2aa80ed8ce8",
"parentId": "5748",
"isLeaf": true,
"molecule": {
"id": "sa_065e13191da7c2aa80ed8ce8",
"inchikey": "ZIUSEGSNTOUIPT-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC#N"
},
"smiles": "CCOC(=O)CC#N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
}