Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(c1ccc(S(=O)(=O)Cl)cc1)N1CCN2CCC[C@@H]2C1
InChiKey
MALUKMDXFZRALA-GFCCVEGCSA-N
Route Signature
d95dc2d3d93e4175a77102d253799203fece447acce372377e0cc4d76b104aa6
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_baf4ed56ddc2dd3199d96b81",
"signature": "d95dc2d3d93e4175a77102d253799203fece447acce372377e0cc4d76b104aa6",
"contentHash": "a1bf39dfa50cdcfb0c7f58b1f6cb2c8afde7d5b000d4b95ecf53291166769147",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_97ba837d5f0708d0b84bf2ad",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-09436",
"moleculeId": "sa_2162093880aa94b542bff79f",
"smiles": "O=C(c1ccc(S(=O)(=O)Cl)cc1)N1CCN2CCC[C@@H]2C1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_2162093880aa94b542bff79f",
"inchikey": "MALUKMDXFZRALA-GFCCVEGCSA-N",
"smiles": "O=C(c1ccc(S(=O)(=O)Cl)cc1)N1CCN2CCC[C@@H]2C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "8938",
"routeId": "sa_baf4ed56ddc2dd3199d96b81",
"moleculeId": "sa_2162093880aa94b542bff79f",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_2162093880aa94b542bff79f",
"inchikey": "MALUKMDXFZRALA-GFCCVEGCSA-N",
"smiles": "O=C(c1ccc(S(=O)(=O)Cl)cc1)N1CCN2CCC[C@@H]2C1"
},
"smiles": "O=C(c1ccc(S(=O)(=O)Cl)cc1)N1CCN2CCC[C@@H]2C1",
"reactionStepId": "sa_1f22e7c810efcdf1db72e351",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20120083499A1;0350;1197914\",\"rsmi\":\"Cl[C:2](=[O:1])[c:3]1[cH:4][cH:5][c:6]([S:7](=[O:8])(=[O:9])[Cl:10])[cH:11][cH:12]1.[NH:13]1[CH2:14][CH2:15][N:16]2[CH2:17][CH2:18][CH2:19][C@@H:20]2[CH2:21]1>ClCCl.O=C(O)O.[Na+].[Na+]>[O:1]=[C:2]([c:3]1[cH:4][cH:5][c:6]([S:7](=[O:8])(=[O:9])[Cl:10])[cH:11][cH:12]1)[N:13]1[CH2:14][CH2:15][N:16]2[CH2:17][CH2:18][CH2:19][C@@H:20]2[CH2:21]1\"},\"mapped_reaction_smiles\":\"Cl[C:2](=[O:1])[c:3]1[cH:4][cH:5][c:6]([S:7](=[O:8])(=[O:9])[Cl:10])[cH:11][cH:12]1.[NH:13]1[CH2:14][CH2:15][N:16]2[CH2:17][CH2:18][CH2:19][C@@H:20]2[CH2:21]1>ClCCl.O=C(O)O.[Na+].[Na+]>[O:1]=[C:2]([c:3]1[cH:4][cH:5][c:6]([S:7](=[O:8])(=[O:9])[Cl:10])[cH:11][cH:12]1)[N:13]1[CH2:14][CH2:15][N:16]2[CH2:17][CH2:18][CH2:19][C@@H:20]2[CH2:21]1\"}",
"reactionStep": {
"id": "sa_1f22e7c810efcdf1db72e351",
"reactionHash": "beb0f2f98c6cd6bccf3628a7652c95ab8934ae18b6be091fa79217b0b647ab3b"
},
"children": [
{
"id": "8939",
"routeId": "sa_baf4ed56ddc2dd3199d96b81",
"moleculeId": "sa_612e9ed8522f273909d058c5",
"parentId": "8938",
"isLeaf": true,
"molecule": {
"id": "sa_612e9ed8522f273909d058c5",
"inchikey": "FTTATHOUSOIFOQ-SSDOTTSWSA-N",
"smiles": "C1C[C@@H]2CNCCN2C1"
},
"smiles": "C1C[C@@H]2CNCCN2C1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8940",
"routeId": "sa_baf4ed56ddc2dd3199d96b81",
"moleculeId": "sa_d46aaa6f85433f8c05962b91",
"parentId": "8938",
"isLeaf": false,
"molecule": {
"id": "sa_d46aaa6f85433f8c05962b91",
"inchikey": "JYJUMAFOXPQPAU-UHFFFAOYSA-N",
"smiles": "O=C(Cl)c1ccc(S(=O)(=O)Cl)cc1"
},
"smiles": "O=C(Cl)c1ccc(S(=O)(=O)Cl)cc1",
"reactionStepId": "sa_f010bb9d3b204fff09b3d179",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20120083499A1;0349;1197913\",\"rsmi\":\"O=C(Cl)C(=O)[Cl:3].O[C:2](=[O:1])[c:4]1[cH:5][cH:6][c:7]([S:8](=[O:9])(=[O:10])[Cl:11])[cH:12][cH:13]1>CN(C)C=O.ClCCl>[O:1]=[C:2]([Cl:3])[c:4]1[cH:5][cH:6][c:7]([S:8](=[O:9])(=[O:10])[Cl:11])[cH:12][cH:13]1\"},\"mapped_reaction_smiles\":\"O=C(Cl)C(=O)[Cl:3].O[C:2](=[O:1])[c:4]1[cH:5][cH:6][c:7]([S:8](=[O:9])(=[O:10])[Cl:11])[cH:12][cH:13]1>CN(C)C=O.ClCCl>[O:1]=[C:2]([Cl:3])[c:4]1[cH:5][cH:6][c:7]([S:8](=[O:9])(=[O:10])[Cl:11])[cH:12][cH:13]1\"}",
"reactionStep": {
"id": "sa_f010bb9d3b204fff09b3d179",
"reactionHash": "88b60bb3b79e355ff64733cb099a691fcb8ae0ca002515fbac00b5a139c23dc5"
},
"children": [
{
"id": "8941",
"routeId": "sa_baf4ed56ddc2dd3199d96b81",
"moleculeId": "sa_83e7d4ec882b44062b48ca58",
"parentId": "8940",
"isLeaf": true,
"molecule": {
"id": "sa_83e7d4ec882b44062b48ca58",
"inchikey": "CTSLXHKWHWQRSH-UHFFFAOYSA-N",
"smiles": "O=C(Cl)C(=O)Cl"
},
"smiles": "O=C(Cl)C(=O)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8942",
"routeId": "sa_baf4ed56ddc2dd3199d96b81",
"moleculeId": "sa_3c6c1ee173599cb8ba5b630f",
"parentId": "8940",
"isLeaf": true,
"molecule": {
"id": "sa_3c6c1ee173599cb8ba5b630f",
"inchikey": "PTCSSXYPZOFISK-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccc(S(=O)(=O)Cl)cc1"
},
"smiles": "O=C(O)c1ccc(S(=O)(=O)Cl)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}