Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCC[C@H]1CC[C@H](CCC)N1C(=O)Cn1nc(C(=O)C(C)(C)C)c2ccc(OC)cc21
InChiKey
ZYDJBHRESXMAMN-ROUUACIJSA-N
Route Signature
c93673d1b8826c2f0a661d54c5196e946327420a4a6a90c8e1bb80faa541d3a3
Synthesis route with 3 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07sy00zw5iddtu7vurk1",
"signature": "c93673d1b8826c2f0a661d54c5196e946327420a4a6a90c8e1bb80faa541d3a3",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07sy00zv5idd2is65xg8",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-06027",
"moleculeId": "myoudl74egs8pfbhpiarp01a",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "myoudl74egs8pfbhpiarp01a",
"inchikey": "ZYDJBHRESXMAMN-ROUUACIJSA-N",
"smiles": "CCC[C@H]1CC[C@H](CCC)N1C(=O)Cn1nc(C(=O)C(C)(C)C)c2ccc(OC)cc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07sz00zx5iddkhdc44fj",
"routeId": "cmisc07sy00zw5iddtu7vurk1",
"moleculeId": "myoudl74egs8pfbhpiarp01a",
"parentId": null,
"reactionStepId": "w0rhhmydlsgbsha3hss3fdjp",
"isLeaf": false,
"molecule": {
"id": "myoudl74egs8pfbhpiarp01a",
"inchikey": "ZYDJBHRESXMAMN-ROUUACIJSA-N",
"smiles": "CCC[C@H]1CC[C@H](CCC)N1C(=O)Cn1nc(C(=O)C(C)(C)C)c2ccc(OC)cc21"
},
"reactionStep": {
"id": "w0rhhmydlsgbsha3hss3fdjp",
"reactionHash": "f2e11c88aec37423041cdb4851b7c4c2c7a0c40d52fad0cedefcf6cdb25083e2",
"template": null,
"metadata": "{\"ID\":\"US07528163B2;0257;896597\",\"rsmi\":\"O[C:12](=[O:13])[CH2:14][n:15]1[n:16][c:17]([C:18](=[O:19])[C:20]([CH3:21])([CH3:22])[CH3:23])[c:24]2[cH:25][cH:26][c:27]([O:28][CH3:29])[cH:30][c:31]12.[CH3:1][CH2:2][CH2:3][C@H:4]1[CH2:5][CH2:6][C@H:7]([CH2:8][CH2:9][CH3:10])[NH:11]1>CCN(C(C)C)C(C)C.CN(C)C=O.ClCCCl.On1nnc2ccccc21>[CH3:1][CH2:2][CH2:3][C@H:4]1[CH2:5][CH2:6][C@H:7]([CH2:8][CH2:9][CH3:10])[N:11]1[C:12](=[O:13])[CH2:14][n:15]1[n:16][c:17]([C:18](=[O:19])[C:20]([CH3:21])([CH3:22])[CH3:23])[c:24]2[cH:25][cH:26][c:27]([O:28][CH3:29])[cH:30][c:31]12\"}"
},
"children": [
{
"id": "cmisc07sz00zy5iddl6o4gy9o",
"routeId": "cmisc07sy00zw5iddtu7vurk1",
"moleculeId": "dqoezxqjhw133nqw9zqmh9ky",
"parentId": "cmisc07sz00zx5iddkhdc44fj",
"reactionStepId": "tff9th3y5tc0yxhhmdrxak5q",
"isLeaf": false,
"molecule": {
"id": "dqoezxqjhw133nqw9zqmh9ky",
"inchikey": "BYDOZVMJCALYPS-UWVGGRQHSA-N",
"smiles": "CCC[C@H]1CC[C@H](CCC)N1"
},
"reactionStep": {
"id": "tff9th3y5tc0yxhhmdrxak5q",
"reactionHash": "082ac6cb4432e7a34c6abe5b51b1a7070302d3f88a58c78ca94bdeed30ffa5e3",
"template": null,
"metadata": "{\"ID\":\"US07528163B2;0256;896596\",\"rsmi\":\"c1ccc(C[N:11]2[C@@H:4]([CH2:3][CH2:2][CH3:1])[CH2:5][CH2:6][C@@H:7]2[CH2:8][CH2:9][CH3:10])cc1>CO.O.O=CO.N.[Na+].O.O.O.[Pd+2]>[CH3:1][CH2:2][CH2:3][C@H:4]1[CH2:5][CH2:6][C@H:7]([CH2:8][CH2:9][CH3:10])[NH:11]1\"}"
},
"children": [
{
"id": "cmisc07sz01005idd6s1tte6i",
"routeId": "cmisc07sy00zw5iddtu7vurk1",
"moleculeId": "csbv0u7e1zcz1k73b3ulfrfr",
"parentId": "cmisc07sz00zy5iddl6o4gy9o",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "csbv0u7e1zcz1k73b3ulfrfr",
"inchikey": "UAOOSISIRURMAP-IRXDYDNUSA-N",
"smiles": "CCC[C@H]1CC[C@H](CCC)N1Cc1ccccc1"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisc07sz00zz5idd6tqpmfag",
"routeId": "cmisc07sy00zw5iddtu7vurk1",
"moleculeId": "pdbys0hpyk2e4sthmwh9t43x",
"parentId": "cmisc07sz00zx5iddkhdc44fj",
"reactionStepId": "l8pnltgmm70xnt6hv1n88qat",
"isLeaf": false,
"molecule": {
"id": "pdbys0hpyk2e4sthmwh9t43x",
"inchikey": "FRZSOFSNUOFWKX-UHFFFAOYSA-N",
"smiles": "COc1ccc2c(C(=O)C(C)(C)C)nn(CC(=O)O)c2c1"
},
"reactionStep": {
"id": "l8pnltgmm70xnt6hv1n88qat",
"reactionHash": "7b86ff121a577b20e86f82452e54bcf2ee9d65fde7e87d8d53bde8e6df56a597",
"template": null,
"metadata": "{\"ID\":\"US07528163B2;0240;896586\",\"rsmi\":\"CC[O:13][C:11]([CH2:10][n:9]1[c:7]2[c:6]([cH:5][cH:4][c:3]([O:2][CH3:1])[cH:8]2)[c:15]([C:16](=[O:17])[C:18]([CH3:19])([CH3:20])[CH3:21])[n:14]1)=[O:12]>CO.O.[Na+].O>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]2[c:7]([cH:8]1)[n:9]([CH2:10][C:11](=[O:12])[OH:13])[n:14][c:15]2[C:16](=[O:17])[C:18]([CH3:19])([CH3:20])[CH3:21]\"}"
},
"children": [
{
"id": "cmisc07sz01015idd4ajo9qjh",
"routeId": "cmisc07sy00zw5iddtu7vurk1",
"moleculeId": "k9chopf00z8difwsodxq86vg",
"parentId": "cmisc07sz00zz5idd6tqpmfag",
"reactionStepId": "lmbxf9rqdqgx3x03fkeltd6g",
"isLeaf": false,
"molecule": {
"id": "k9chopf00z8difwsodxq86vg",
"inchikey": "MNVRLEAMRFWIAH-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Cn1nc(C(=O)C(C)(C)C)c2ccc(OC)cc21"
},
"reactionStep": {
"id": "lmbxf9rqdqgx3x03fkeltd6g",
"reactionHash": "905be4b56c131aee4e57af96e4263a94170bba8b3cd3ba8d1c0f5ecdd3b4ddfa",
"template": null,
"metadata": "{\"ID\":\"US07528163B2;0239;896585\",\"rsmi\":\"Br[CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5].[nH:7]1[n:8][c:9]([C:10](=[O:11])[C:12]([CH3:13])([CH3:14])[CH3:15])[c:16]2[cH:17][cH:18][c:19]([O:20][CH3:21])[cH:22][c:23]12>CCOCC.CN(C)C=O.Cl.O.O=C(O)O.[Cs+].[Cs+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][n:7]1[n:8][c:9]([C:10](=[O:11])[C:12]([CH3:13])([CH3:14])[CH3:15])[c:16]2[cH:17][cH:18][c:19]([O:20][CH3:21])[cH:22][c:23]12\"}"
},
"children": [
{
"id": "cmisc07sz01025iddrhby193g",
"routeId": "cmisc07sy00zw5iddtu7vurk1",
"moleculeId": "dm7clmt4s3j51ahty4s8dwwt",
"parentId": "cmisc07sz01015idd4ajo9qjh",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "dm7clmt4s3j51ahty4s8dwwt",
"inchikey": "PQJJJMRNHATNKG-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CBr"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc07sz01035iddf8ogvdt7",
"routeId": "cmisc07sy00zw5iddtu7vurk1",
"moleculeId": "mey3xwc311yi8vv3h4wk3k2g",
"parentId": "cmisc07sz01015idd4ajo9qjh",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "mey3xwc311yi8vv3h4wk3k2g",
"inchikey": "JXIZFFQXOBQIIY-UHFFFAOYSA-N",
"smiles": "COc1ccc2c(C(=O)C(C)(C)C)n[nH]c2c1"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}