Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)Cn1c(C)c(Cc2ccccc2S(=O)(=O)C2CCCCC2)c2cc(F)ccc21
InChiKey
HGPKABZYNRWRGG-UHFFFAOYSA-N
Route Signature
e78b154243eadf16e60289d709143c35ca9d95a17696020dd049939b199a03bb
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_a7b6f64e44a171a5e5f78493",
"signature": "e78b154243eadf16e60289d709143c35ca9d95a17696020dd049939b199a03bb",
"contentHash": "c2d241f264169b8e75e085703004fe3c3a252dd9a13266ffa3d9de804a368d62",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_cd4346c5e03e7dc3e24848f7",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-04977",
"moleculeId": "sa_922285fa032f082a53d60c6f",
"smiles": "CCOC(=O)Cn1c(C)c(Cc2ccccc2S(=O)(=O)C2CCCCC2)c2cc(F)ccc21",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_922285fa032f082a53d60c6f",
"inchikey": "HGPKABZYNRWRGG-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Cn1c(C)c(Cc2ccccc2S(=O)(=O)C2CCCCC2)c2cc(F)ccc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "7496",
"routeId": "sa_a7b6f64e44a171a5e5f78493",
"moleculeId": "sa_922285fa032f082a53d60c6f",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_922285fa032f082a53d60c6f",
"inchikey": "HGPKABZYNRWRGG-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Cn1c(C)c(Cc2ccccc2S(=O)(=O)C2CCCCC2)c2cc(F)ccc21"
},
"smiles": "CCOC(=O)Cn1c(C)c(Cc2ccccc2S(=O)(=O)C2CCCCC2)c2cc(F)ccc21",
"reactionStepId": "sa_1db0af276fac84c69fe67e85",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090192195A1;0143;743604\",\"rsmi\":\"O=[CH:16][c:17]1[c:18]([S:19](=[O:20])(=[O:21])[CH:22]2[CH2:23][CH2:24][CH2:25][CH2:26][CH2:27]2)[cH:28][cH:29][cH:30][cH:31]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][n:7]1[c:8]2[cH:9][cH:10][c:11]([F:12])[cH:13][c:14]2[cH:15][c:32]1[CH3:33]>CC[SiH](CC)CC.ClCCl.O=C(O)C(F)(F)F.O=C(O)O.[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][n:7]1[c:8]2[cH:9][cH:10][c:11]([F:12])[cH:13][c:14]2[c:15]([CH2:16][c:17]2[c:18]([S:19](=[O:20])(=[O:21])[CH:22]3[CH2:23][CH2:24][CH2:25][CH2:26][CH2:27]3)[cH:28][cH:29][cH:30][cH:31]2)[c:32]1[CH3:33]\"},\"mapped_reaction_smiles\":\"O=[CH:16][c:17]1[c:18]([S:19](=[O:20])(=[O:21])[CH:22]2[CH2:23][CH2:24][CH2:25][CH2:26][CH2:27]2)[cH:28][cH:29][cH:30][cH:31]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][n:7]1[c:8]2[cH:9][cH:10][c:11]([F:12])[cH:13][c:14]2[cH:15][c:32]1[CH3:33]>CC[SiH](CC)CC.ClCCl.O=C(O)C(F)(F)F.O=C(O)O.[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][n:7]1[c:8]2[cH:9][cH:10][c:11]([F:12])[cH:13][c:14]2[c:15]([CH2:16][c:17]2[c:18]([S:19](=[O:20])(=[O:21])[CH:22]3[CH2:23][CH2:24][CH2:25][CH2:26][CH2:27]3)[cH:28][cH:29][cH:30][cH:31]2)[c:32]1[CH3:33]\"}",
"reactionStep": {
"id": "sa_1db0af276fac84c69fe67e85",
"reactionHash": "be5e90e9d43c540af48f6e3bd377d1e9206291ea6a1dc28ba5cf6cca3662fb57"
},
"children": [
{
"id": "7497",
"routeId": "sa_a7b6f64e44a171a5e5f78493",
"moleculeId": "sa_fbdfb135ec9cc57fab685488",
"parentId": "7496",
"isLeaf": false,
"molecule": {
"id": "sa_fbdfb135ec9cc57fab685488",
"inchikey": "DLQAKNSZSDRTIL-UHFFFAOYSA-N",
"smiles": "O=Cc1ccccc1S(=O)(=O)C1CCCCC1"
},
"smiles": "O=Cc1ccccc1S(=O)(=O)C1CCCCC1",
"reactionStepId": "sa_7fddcef6b374c21d7e151397",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090192195A1;0141;743603\",\"rsmi\":\"Clc1cccc(C(O[OH:7])=[O:6])c1.[O:1]=[CH:2][c:3]1[c:4]([S:5][CH:8]2[CH2:9][CH2:10][CH2:11][CH2:12][CH2:13]2)[cH:14][cH:15][cH:16][cH:17]1>ClCCl.O=C(OO)c1cccc(Cl)c1.[Na+].O>[O:1]=[CH:2][c:3]1[c:4]([S:5](=[O:6])(=[O:7])[CH:8]2[CH2:9][CH2:10][CH2:11][CH2:12][CH2:13]2)[cH:14][cH:15][cH:16][cH:17]1\"},\"mapped_reaction_smiles\":\"Clc1cccc(C(O[OH:7])=[O:6])c1.[O:1]=[CH:2][c:3]1[c:4]([S:5][CH:8]2[CH2:9][CH2:10][CH2:11][CH2:12][CH2:13]2)[cH:14][cH:15][cH:16][cH:17]1>ClCCl.O=C(OO)c1cccc(Cl)c1.[Na+].O>[O:1]=[CH:2][c:3]1[c:4]([S:5](=[O:6])(=[O:7])[CH:8]2[CH2:9][CH2:10][CH2:11][CH2:12][CH2:13]2)[cH:14][cH:15][cH:16][cH:17]1\"}",
"reactionStep": {
"id": "sa_7fddcef6b374c21d7e151397",
"reactionHash": "f3c5feae4a143272311a3dcd97cdc36a316868e81aebc49d9ae8f891dcf03d34"
},
"children": [
{
"id": "7498",
"routeId": "sa_a7b6f64e44a171a5e5f78493",
"moleculeId": "sa_292aab804b3670e84ce954f3",
"parentId": "7497",
"isLeaf": true,
"molecule": {
"id": "sa_292aab804b3670e84ce954f3",
"inchikey": "NHQDETIJWKXCTC-UHFFFAOYSA-N",
"smiles": "O=C(OO)c1cccc(Cl)c1"
},
"smiles": "O=C(OO)c1cccc(Cl)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7499",
"routeId": "sa_a7b6f64e44a171a5e5f78493",
"moleculeId": "sa_e615c7f4dd38ecf6c69fcdfb",
"parentId": "7497",
"isLeaf": false,
"molecule": {
"id": "sa_e615c7f4dd38ecf6c69fcdfb",
"inchikey": "ZCQFZJLUZCLFQW-UHFFFAOYSA-N",
"smiles": "O=Cc1ccccc1SC1CCCCC1"
},
"smiles": "O=Cc1ccccc1SC1CCCCC1",
"reactionStepId": "sa_d116019394ce42f9642e966f",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090192195A1;0139;743602\",\"rsmi\":\"F[c:4]1[c:3]([CH:2]=[O:1])[cH:15][cH:14][cH:13][cH:12]1.[SH:5][CH:6]1[CH2:7][CH2:8][CH2:9][CH2:10][CH2:11]1>CS(C)=O.O=C(O)O.[K+].[K+]>[O:1]=[CH:2][c:3]1[c:4]([S:5][CH:6]2[CH2:7][CH2:8][CH2:9][CH2:10][CH2:11]2)[cH:12][cH:13][cH:14][cH:15]1\"},\"mapped_reaction_smiles\":\"F[c:4]1[c:3]([CH:2]=[O:1])[cH:15][cH:14][cH:13][cH:12]1.[SH:5][CH:6]1[CH2:7][CH2:8][CH2:9][CH2:10][CH2:11]1>CS(C)=O.O=C(O)O.[K+].[K+]>[O:1]=[CH:2][c:3]1[c:4]([S:5][CH:6]2[CH2:7][CH2:8][CH2:9][CH2:10][CH2:11]2)[cH:12][cH:13][cH:14][cH:15]1\"}",
"reactionStep": {
"id": "sa_d116019394ce42f9642e966f",
"reactionHash": "c97d698c0c44c9f8617c5f6ccefdf1556a505f644bd5cac8ba42f0c448ae5528"
},
"children": [
{
"id": "7500",
"routeId": "sa_a7b6f64e44a171a5e5f78493",
"moleculeId": "sa_803c0910acf6a63f7b7ae8e5",
"parentId": "7499",
"isLeaf": true,
"molecule": {
"id": "sa_803c0910acf6a63f7b7ae8e5",
"inchikey": "CMKBCTPCXZNQKX-UHFFFAOYSA-N",
"smiles": "SC1CCCCC1"
},
"smiles": "SC1CCCCC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7501",
"routeId": "sa_a7b6f64e44a171a5e5f78493",
"moleculeId": "sa_14bf1af19c1e1cd2f6cc3276",
"parentId": "7499",
"isLeaf": true,
"molecule": {
"id": "sa_14bf1af19c1e1cd2f6cc3276",
"inchikey": "ZWDVQMVZZYIAHO-UHFFFAOYSA-N",
"smiles": "O=Cc1ccccc1F"
},
"smiles": "O=Cc1ccccc1F",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "7502",
"routeId": "sa_a7b6f64e44a171a5e5f78493",
"moleculeId": "sa_f8f3f13c7f1bbc160a79e992",
"parentId": "7496",
"isLeaf": true,
"molecule": {
"id": "sa_f8f3f13c7f1bbc160a79e992",
"inchikey": "XCVUPRULBFEFCC-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Cn1c(C)cc2cc(F)ccc21"
},
"smiles": "CCOC(=O)Cn1c(C)cc2cc(F)ccc21",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}