Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCc1nc(Cl)c2cc(Cl)ccc2n1
InChiKey
WGIWSRQVAGVDPH-UHFFFAOYSA-N
Route Signature
20add7cadcad5faa6f088ec685c5327b588ded9f412d71276bb381e761eed4e9
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_5ee5e1b5a50370d49406a46e",
"signature": "20add7cadcad5faa6f088ec685c5327b588ded9f412d71276bb381e761eed4e9",
"contentHash": "c2976a0edf340f4c32922f856f16a1b52e101402b88d8f6fd1e73eb66d0ddc85",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_dbf90a50eedc24914241439c",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-06303",
"moleculeId": "sa_e0259ebe1f721bcfb08edfb1",
"smiles": "CCCc1nc(Cl)c2cc(Cl)ccc2n1",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_e0259ebe1f721bcfb08edfb1",
"inchikey": "WGIWSRQVAGVDPH-UHFFFAOYSA-N",
"smiles": "CCCc1nc(Cl)c2cc(Cl)ccc2n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "7948",
"routeId": "sa_5ee5e1b5a50370d49406a46e",
"moleculeId": "sa_e0259ebe1f721bcfb08edfb1",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_e0259ebe1f721bcfb08edfb1",
"inchikey": "WGIWSRQVAGVDPH-UHFFFAOYSA-N",
"smiles": "CCCc1nc(Cl)c2cc(Cl)ccc2n1"
},
"smiles": "CCCc1nc(Cl)c2cc(Cl)ccc2n1",
"reactionStepId": "sa_af779e8da3c5ae957a3e0fbc",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20080114052A1;0771;572775\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:14].O[c:13]1[c:12]2[c:6]([n:5][c:4]([CH2:3][CH2:2][CH3:1])[n:15]1)[cH:7][cH:8][c:9]([Cl:10])[cH:11]2>CCN(CC)CC.ClCCl>[CH3:1][CH2:2][CH2:3][c:4]1[n:5][c:6]2[cH:7][cH:8][c:9]([Cl:10])[cH:11][c:12]2[c:13]([Cl:14])[n:15]1\"},\"mapped_reaction_smiles\":\"O=P(Cl)(Cl)[Cl:14].O[c:13]1[c:12]2[c:6]([n:5][c:4]([CH2:3][CH2:2][CH3:1])[n:15]1)[cH:7][cH:8][c:9]([Cl:10])[cH:11]2>CCN(CC)CC.ClCCl>[CH3:1][CH2:2][CH2:3][c:4]1[n:5][c:6]2[cH:7][cH:8][c:9]([Cl:10])[cH:11][c:12]2[c:13]([Cl:14])[n:15]1\"}",
"reactionStep": {
"id": "sa_af779e8da3c5ae957a3e0fbc",
"reactionHash": "5625e86af21f8b67e6f0a3f4295b5197ba27d5a02c74e7c354a07000617a9d2f"
},
"children": [
{
"id": "7949",
"routeId": "sa_5ee5e1b5a50370d49406a46e",
"moleculeId": "sa_22d8eba6b53e5db78ec533f5",
"parentId": "7948",
"isLeaf": false,
"molecule": {
"id": "sa_22d8eba6b53e5db78ec533f5",
"inchikey": "QNUQLZMHLWSYBQ-UHFFFAOYSA-N",
"smiles": "CCCc1nc(O)c2cc(Cl)ccc2n1"
},
"smiles": "CCCc1nc(O)c2cc(Cl)ccc2n1",
"reactionStepId": "sa_d89f543205f8f87220393d50",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20080114052A1;0770;572774\",\"rsmi\":\"O=[C:4]([CH2:3][CH2:2][CH3:1])[NH:5][c:6]1[cH:7][cH:8][c:9]([Cl:10])[cH:11][c:12]1[C:13](=[O:14])[NH2:15]>CCO.Cl.[Na+].O>[CH3:1][CH2:2][CH2:3][c:4]1[n:5][c:6]2[cH:7][cH:8][c:9]([Cl:10])[cH:11][c:12]2[c:13]([OH:14])[n:15]1\"},\"mapped_reaction_smiles\":\"O=[C:4]([CH2:3][CH2:2][CH3:1])[NH:5][c:6]1[cH:7][cH:8][c:9]([Cl:10])[cH:11][c:12]1[C:13](=[O:14])[NH2:15]>CCO.Cl.[Na+].O>[CH3:1][CH2:2][CH2:3][c:4]1[n:5][c:6]2[cH:7][cH:8][c:9]([Cl:10])[cH:11][c:12]2[c:13]([OH:14])[n:15]1\"}",
"reactionStep": {
"id": "sa_d89f543205f8f87220393d50",
"reactionHash": "a94322be72dcbf3b073cd4d4d4bfd13b54a134245feca08322f44babaffd7893"
},
"children": [
{
"id": "7950",
"routeId": "sa_5ee5e1b5a50370d49406a46e",
"moleculeId": "sa_da6da16413e2c108f893c6da",
"parentId": "7949",
"isLeaf": false,
"molecule": {
"id": "sa_da6da16413e2c108f893c6da",
"inchikey": "PSDNYDMQECOZCU-UHFFFAOYSA-N",
"smiles": "CCCC(=O)Nc1ccc(Cl)cc1C(N)=O"
},
"smiles": "CCCC(=O)Nc1ccc(Cl)cc1C(N)=O",
"reactionStepId": "sa_e3811a577df05b289c041a17",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20080114052A1;0769;572773\",\"rsmi\":\"Cl[C:4]([CH2:3][CH2:2][CH3:1])=[O:5].[NH2:6][c:7]1[c:8]([C:9]([NH2:10])=[O:11])[cH:12][c:13]([Cl:14])[cH:15][cH:16]1>C1CCOC1.CCOC(C)=O.[Na+].O>[CH3:1][CH2:2][CH2:3][C:4](=[O:5])[NH:6][c:7]1[c:8]([C:9]([NH2:10])=[O:11])[cH:12][c:13]([Cl:14])[cH:15][cH:16]1\"},\"mapped_reaction_smiles\":\"Cl[C:4]([CH2:3][CH2:2][CH3:1])=[O:5].[NH2:6][c:7]1[c:8]([C:9]([NH2:10])=[O:11])[cH:12][c:13]([Cl:14])[cH:15][cH:16]1>C1CCOC1.CCOC(C)=O.[Na+].O>[CH3:1][CH2:2][CH2:3][C:4](=[O:5])[NH:6][c:7]1[c:8]([C:9]([NH2:10])=[O:11])[cH:12][c:13]([Cl:14])[cH:15][cH:16]1\"}",
"reactionStep": {
"id": "sa_e3811a577df05b289c041a17",
"reactionHash": "7224b3ec1bad6bb20e4fd555687aac5faa76bd4cfce05db805babfa05321371d"
},
"children": [
{
"id": "7951",
"routeId": "sa_5ee5e1b5a50370d49406a46e",
"moleculeId": "sa_11619ab675b749297d550376",
"parentId": "7950",
"isLeaf": true,
"molecule": {
"id": "sa_11619ab675b749297d550376",
"inchikey": "DNRVZOZGQHHDAT-UHFFFAOYSA-N",
"smiles": "NC(=O)c1cc(Cl)ccc1N"
},
"smiles": "NC(=O)c1cc(Cl)ccc1N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7952",
"routeId": "sa_5ee5e1b5a50370d49406a46e",
"moleculeId": "sa_e8bb413e4bdc619a350ea6e4",
"parentId": "7950",
"isLeaf": true,
"molecule": {
"id": "sa_e8bb413e4bdc619a350ea6e4",
"inchikey": "DVECBJCOGJRVPX-UHFFFAOYSA-N",
"smiles": "CCCC(=O)Cl"
},
"smiles": "CCCC(=O)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "7953",
"routeId": "sa_5ee5e1b5a50370d49406a46e",
"moleculeId": "sa_312a7cd3d48a055e9bc98180",
"parentId": "7948",
"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": []
}
]
}
}