Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc(-c2cc(NC(=O)CCCN3CCCCC3)[nH]n2)cn1
InChiKey
XIPDFSAFQVUAQN-UHFFFAOYSA-N
Route Signature
d817e30072d5fd5e24425dcb74813882dbdb882d61317a763f10df9699a4f4b7
Synthesis route with 2 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_c50567e71c03ca285d6d1936",
"signature": "d817e30072d5fd5e24425dcb74813882dbdb882d61317a763f10df9699a4f4b7",
"contentHash": "cfd8f95c5b118ce5994c2f92d24821e1e4c5af667e29f346c13a6d3be36e9515",
"length": 2,
"isConvergent": true
},
"target": {
"id": "sa_f8c17bdf25bd62245e34e6a0",
"benchmarkSetId": "3895c2909c53593560c5ba610abc7e6df80513dfd8624165c560451735097d36",
"targetId": "n5-09236",
"moleculeId": "sa_a27912bbe3f5a226d358c273",
"smiles": "COc1ccc(-c2cc(NC(=O)CCCN3CCCCC3)[nH]n2)cn1",
"routeLength": 2,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_a27912bbe3f5a226d358c273",
"inchikey": "XIPDFSAFQVUAQN-UHFFFAOYSA-N",
"smiles": "COc1ccc(-c2cc(NC(=O)CCCN3CCCCC3)[nH]n2)cn1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "11991",
"routeId": "sa_c50567e71c03ca285d6d1936",
"moleculeId": "sa_a27912bbe3f5a226d358c273",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_a27912bbe3f5a226d358c273",
"inchikey": "XIPDFSAFQVUAQN-UHFFFAOYSA-N",
"smiles": "COc1ccc(-c2cc(NC(=O)CCCN3CCCCC3)[nH]n2)cn1"
},
"smiles": "COc1ccc(-c2cc(NC(=O)CCCN3CCCCC3)[nH]n2)cn1",
"reactionStepId": "sa_2fde583bb028e82f356b1e82",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100130474A1;1091;883060\",\"rsmi\":\"CC(C)(C)OC(=O)[n:9]1[n:8][c:7](-[c:6]2[cH:5][cH:4][c:3]([O:2][CH3:1])[n:25][cH:24]2)[cH:23][c:10]1[NH2:11].O[C:12](=[O:13])[CH2:14][CH2:15][CH2:16][N:17]1[CH2:18][CH2:19][CH2:20][CH2:21][CH2:22]1>CCN(C(C)C)C(C)C.CN(C)C=O.Cl.Cl.ClCCl.O=C(Cl)C(=O)Cl>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6](-[c:7]2[n:8][nH:9][c:10]([NH:11][C:12](=[O:13])[CH2:14][CH2:15][CH2:16][N:17]3[CH2:18][CH2:19][CH2:20][CH2:21][CH2:22]3)[cH:23]2)[cH:24][n:25]1\"},\"mapped_reaction_smiles\":\"CC(C)(C)OC(=O)[n:9]1[n:8][c:7](-[c:6]2[cH:5][cH:4][c:3]([O:2][CH3:1])[n:25][cH:24]2)[cH:23][c:10]1[NH2:11].O[C:12](=[O:13])[CH2:14][CH2:15][CH2:16][N:17]1[CH2:18][CH2:19][CH2:20][CH2:21][CH2:22]1>CCN(C(C)C)C(C)C.CN(C)C=O.Cl.Cl.ClCCl.O=C(Cl)C(=O)Cl>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6](-[c:7]2[n:8][nH:9][c:10]([NH:11][C:12](=[O:13])[CH2:14][CH2:15][CH2:16][N:17]3[CH2:18][CH2:19][CH2:20][CH2:21][CH2:22]3)[cH:23]2)[cH:24][n:25]1\"}",
"reactionStep": {
"id": "sa_2fde583bb028e82f356b1e82",
"reactionHash": "180347ce75a4b1c221cfb921dcb201f229c6588cba8fc65e80043319d50b36d7"
},
"children": [
{
"id": "11992",
"routeId": "sa_c50567e71c03ca285d6d1936",
"moleculeId": "sa_d98006560196d3a152afc88d",
"parentId": "11991",
"isLeaf": false,
"molecule": {
"id": "sa_d98006560196d3a152afc88d",
"inchikey": "BGAVZPPPWLEAKZ-UHFFFAOYSA-N",
"smiles": "O=C(O)CCCN1CCCCC1"
},
"smiles": "O=C(O)CCCN1CCCCC1",
"reactionStepId": "sa_66ff9e03af1738e195b1fe4a",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100130474A1;0679;883012\",\"rsmi\":\"CC[O:3][C:2](=[O:1])[CH2:4][CH2:5][CH2:6][N:7]1[CH2:8][CH2:9][CH2:10][CH2:11][CH2:12]1>Cl.O.[Na+].O>[O:1]=[C:2]([OH:3])[CH2:4][CH2:5][CH2:6][N:7]1[CH2:8][CH2:9][CH2:10][CH2:11][CH2:12]1\"},\"mapped_reaction_smiles\":\"CC[O:3][C:2](=[O:1])[CH2:4][CH2:5][CH2:6][N:7]1[CH2:8][CH2:9][CH2:10][CH2:11][CH2:12]1>Cl.O.[Na+].O>[O:1]=[C:2]([OH:3])[CH2:4][CH2:5][CH2:6][N:7]1[CH2:8][CH2:9][CH2:10][CH2:11][CH2:12]1\"}",
"reactionStep": {
"id": "sa_66ff9e03af1738e195b1fe4a",
"reactionHash": "bcebd9662d8be65715e049c07b7f3c2a93ebe9c43391c830607d0e0c378cc3d3"
},
"children": [
{
"id": "11993",
"routeId": "sa_c50567e71c03ca285d6d1936",
"moleculeId": "sa_7d2499bb0b1d0b21f02c085d",
"parentId": "11992",
"isLeaf": true,
"molecule": {
"id": "sa_7d2499bb0b1d0b21f02c085d",
"inchikey": "APFAWTXPJCYORE-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCCN1CCCCC1"
},
"smiles": "CCOC(=O)CCCN1CCCCC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "11994",
"routeId": "sa_c50567e71c03ca285d6d1936",
"moleculeId": "sa_354928c45189dda5422742e5",
"parentId": "11991",
"isLeaf": false,
"molecule": {
"id": "sa_354928c45189dda5422742e5",
"inchikey": "FHSDNWXEWYLWJJ-UHFFFAOYSA-N",
"smiles": "COc1ccc(-c2cc(N)n(C(=O)OC(C)(C)C)n2)cn1"
},
"smiles": "COc1ccc(-c2cc(N)n(C(=O)OC(C)(C)C)n2)cn1",
"reactionStepId": "sa_ab145a1c117136c0b91c977d",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100130474A1;0353;882969\",\"rsmi\":\"CC(C)(C)OC(=O)O[C:10](=[O:11])[O:12][C:13]([CH3:14])([CH3:15])[CH3:16].[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6](-[c:7]2[n:8][nH:9][c:17]([NH2:18])[cH:19]2)[cH:20][n:21]1>CCCCC.ClCCl.[K+].O>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6](-[c:7]2[n:8][n:9]([C:10](=[O:11])[O:12][C:13]([CH3:14])([CH3:15])[CH3:16])[c:17]([NH2:18])[cH:19]2)[cH:20][n:21]1\"},\"mapped_reaction_smiles\":\"CC(C)(C)OC(=O)O[C:10](=[O:11])[O:12][C:13]([CH3:14])([CH3:15])[CH3:16].[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6](-[c:7]2[n:8][nH:9][c:17]([NH2:18])[cH:19]2)[cH:20][n:21]1>CCCCC.ClCCl.[K+].O>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6](-[c:7]2[n:8][n:9]([C:10](=[O:11])[O:12][C:13]([CH3:14])([CH3:15])[CH3:16])[c:17]([NH2:18])[cH:19]2)[cH:20][n:21]1\"}",
"reactionStep": {
"id": "sa_ab145a1c117136c0b91c977d",
"reactionHash": "d8c2822d57d5219be2308fbb3fcc7ecdcdaa85819fbfc075a99a24e09297ba16"
},
"children": [
{
"id": "11995",
"routeId": "sa_c50567e71c03ca285d6d1936",
"moleculeId": "sa_b273d4d4546165bca2b249b5",
"parentId": "11994",
"isLeaf": true,
"molecule": {
"id": "sa_b273d4d4546165bca2b249b5",
"inchikey": "DYHSDKLCOJIUFX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C"
},
"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "11996",
"routeId": "sa_c50567e71c03ca285d6d1936",
"moleculeId": "sa_137ec89ddb1dbe2876c07441",
"parentId": "11994",
"isLeaf": true,
"molecule": {
"id": "sa_137ec89ddb1dbe2876c07441",
"inchikey": "ROENUZYKBZDJAK-UHFFFAOYSA-N",
"smiles": "COc1ccc(-c2cc(N)[nH]n2)cn1"
},
"smiles": "COc1ccc(-c2cc(N)[nH]n2)cn1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}