Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cccc2c1CCN(C(=O)NC(C)(C)C)C2c1ccc(C(F)(F)F)cc1
InChiKey
BQSMAUMYCRWAMY-UHFFFAOYSA-N
Route Signature
c2b8d9ade2f505c47aa3ebed8f10421238bcd1de0f7514866a5a3aeac741ada3
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_381937be6fbd5e7614c7b6cb",
"signature": "c2b8d9ade2f505c47aa3ebed8f10421238bcd1de0f7514866a5a3aeac741ada3",
"contentHash": "7825b6ef5399f64c6e32b63b85028edc0f7cf9816ce305bc19e06c5d4bc664e5",
"length": 4,
"isConvergent": false
},
"target": {
"id": "sa_8369dd6318270ade6c798aaa",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-05144",
"moleculeId": "sa_dd086c1c03a9535da8b8a4a0",
"smiles": "COc1cccc2c1CCN(C(=O)NC(C)(C)C)C2c1ccc(C(F)(F)F)cc1",
"routeLength": 4,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_dd086c1c03a9535da8b8a4a0",
"inchikey": "BQSMAUMYCRWAMY-UHFFFAOYSA-N",
"smiles": "COc1cccc2c1CCN(C(=O)NC(C)(C)C)C2c1ccc(C(F)(F)F)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "7565",
"routeId": "sa_381937be6fbd5e7614c7b6cb",
"moleculeId": "sa_dd086c1c03a9535da8b8a4a0",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_dd086c1c03a9535da8b8a4a0",
"inchikey": "BQSMAUMYCRWAMY-UHFFFAOYSA-N",
"smiles": "COc1cccc2c1CCN(C(=O)NC(C)(C)C)C2c1ccc(C(F)(F)F)cc1"
},
"smiles": "COc1cccc2c1CCN(C(=O)NC(C)(C)C)C2c1ccc(C(F)(F)F)cc1",
"reactionStepId": "sa_7aca61507e35e92b9302496d",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100261728A1;0356;958113\",\"rsmi\":\"[C:8](=[O:9])=[N:10][C:11]([CH3:12])([CH3:13])[CH3:14].[CH3:1][O:2][c:3]1[c:4]2[c:26]([cH:27][cH:28][cH:29]1)[CH:15]([c:16]1[cH:17][cH:18][c:19]([C:20]([F:21])([F:22])[F:23])[cH:24][cH:25]1)[NH:7][CH2:6][CH2:5]2>ClCCl>[CH3:1][O:2][c:3]1[c:4]2[c:26]([cH:27][cH:28][cH:29]1)[CH:15]([c:16]1[cH:17][cH:18][c:19]([C:20]([F:21])([F:22])[F:23])[cH:24][cH:25]1)[N:7]([C:8](=[O:9])[NH:10][C:11]([CH3:12])([CH3:13])[CH3:14])[CH2:6][CH2:5]2\"},\"mapped_reaction_smiles\":\"[C:8](=[O:9])=[N:10][C:11]([CH3:12])([CH3:13])[CH3:14].[CH3:1][O:2][c:3]1[c:4]2[c:26]([cH:27][cH:28][cH:29]1)[CH:15]([c:16]1[cH:17][cH:18][c:19]([C:20]([F:21])([F:22])[F:23])[cH:24][cH:25]1)[NH:7][CH2:6][CH2:5]2>ClCCl>[CH3:1][O:2][c:3]1[c:4]2[c:26]([cH:27][cH:28][cH:29]1)[CH:15]([c:16]1[cH:17][cH:18][c:19]([C:20]([F:21])([F:22])[F:23])[cH:24][cH:25]1)[N:7]([C:8](=[O:9])[NH:10][C:11]([CH3:12])([CH3:13])[CH3:14])[CH2:6][CH2:5]2\"}",
"reactionStep": {
"id": "sa_7aca61507e35e92b9302496d",
"reactionHash": "6c0120918043e64dcde6ee471399c42262995b4f6046339420af631337bbf025"
},
"children": [
{
"id": "7566",
"routeId": "sa_381937be6fbd5e7614c7b6cb",
"moleculeId": "sa_18dcf4bfed176e9e12ed5a91",
"parentId": "7565",
"isLeaf": false,
"molecule": {
"id": "sa_18dcf4bfed176e9e12ed5a91",
"inchikey": "JHRGHGSRGMIFML-UHFFFAOYSA-N",
"smiles": "COc1cccc2c1CCNC2c1ccc(C(F)(F)F)cc1"
},
"smiles": "COc1cccc2c1CCNC2c1ccc(C(F)(F)F)cc1",
"reactionStepId": "sa_2f35bdeda35eebc5e09411d3",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100261728A1;0355;958112\",\"rsmi\":\"[CH3:1][O:2][c:3]1[c:4]2[c:19]([cH:20][cH:21][cH:22]1)[C:8]([c:9]1[cH:10][cH:11][c:12]([C:13]([F:14])([F:15])[F:16])[cH:17][cH:18]1)=[N:7][CH2:6][CH2:5]2>CO.O.B.[Na+]>[CH3:1][O:2][c:3]1[c:4]2[c:19]([cH:20][cH:21][cH:22]1)[CH:8]([c:9]1[cH:10][cH:11][c:12]([C:13]([F:14])([F:15])[F:16])[cH:17][cH:18]1)[NH:7][CH2:6][CH2:5]2\"},\"mapped_reaction_smiles\":\"[CH3:1][O:2][c:3]1[c:4]2[c:19]([cH:20][cH:21][cH:22]1)[C:8]([c:9]1[cH:10][cH:11][c:12]([C:13]([F:14])([F:15])[F:16])[cH:17][cH:18]1)=[N:7][CH2:6][CH2:5]2>CO.O.B.[Na+]>[CH3:1][O:2][c:3]1[c:4]2[c:19]([cH:20][cH:21][cH:22]1)[CH:8]([c:9]1[cH:10][cH:11][c:12]([C:13]([F:14])([F:15])[F:16])[cH:17][cH:18]1)[NH:7][CH2:6][CH2:5]2\"}",
"reactionStep": {
"id": "sa_2f35bdeda35eebc5e09411d3",
"reactionHash": "74fa6b1a61f908f103f8fe3d615f94618262fa7aed1061fef2339bd8c4e5c1cc"
},
"children": [
{
"id": "7567",
"routeId": "sa_381937be6fbd5e7614c7b6cb",
"moleculeId": "sa_efd8e6410031494d0b5b1f48",
"parentId": "7566",
"isLeaf": false,
"molecule": {
"id": "sa_efd8e6410031494d0b5b1f48",
"inchikey": "SIBIMFIISBJKDO-UHFFFAOYSA-N",
"smiles": "COc1cccc2c1CCN=C2c1ccc(C(F)(F)F)cc1"
},
"smiles": "COc1cccc2c1CCN=C2c1ccc(C(F)(F)F)cc1",
"reactionStepId": "sa_5ba17e3e7954c4827eb6c468",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100261728A1;0354;958111\",\"rsmi\":\"O=[C:8]([NH:7][CH2:6][CH2:5][c:4]1[c:3]([O:2][CH3:1])[cH:22][cH:21][cH:20][cH:19]1)[c:9]1[cH:10][cH:11][c:12]([C:13]([F:14])([F:15])[F:16])[cH:17][cH:18]1>Cc1ccccc1.O=P12OP3(=O)OP(=O)(O1)OP(=O)(O2)O3.[K+].O>[CH3:1][O:2][c:3]1[c:4]2[c:19]([cH:20][cH:21][cH:22]1)[C:8]([c:9]1[cH:10][cH:11][c:12]([C:13]([F:14])([F:15])[F:16])[cH:17][cH:18]1)=[N:7][CH2:6][CH2:5]2\"},\"mapped_reaction_smiles\":\"O=[C:8]([NH:7][CH2:6][CH2:5][c:4]1[c:3]([O:2][CH3:1])[cH:22][cH:21][cH:20][cH:19]1)[c:9]1[cH:10][cH:11][c:12]([C:13]([F:14])([F:15])[F:16])[cH:17][cH:18]1>Cc1ccccc1.O=P12OP3(=O)OP(=O)(O1)OP(=O)(O2)O3.[K+].O>[CH3:1][O:2][c:3]1[c:4]2[c:19]([cH:20][cH:21][cH:22]1)[C:8]([c:9]1[cH:10][cH:11][c:12]([C:13]([F:14])([F:15])[F:16])[cH:17][cH:18]1)=[N:7][CH2:6][CH2:5]2\"}",
"reactionStep": {
"id": "sa_5ba17e3e7954c4827eb6c468",
"reactionHash": "c629d896ba3f2d090f0b584dc3ce5ad32e12abb3d927e462d81d0e349a500e96"
},
"children": [
{
"id": "7568",
"routeId": "sa_381937be6fbd5e7614c7b6cb",
"moleculeId": "sa_92baa72adb393143f8fe26b8",
"parentId": "7567",
"isLeaf": false,
"molecule": {
"id": "sa_92baa72adb393143f8fe26b8",
"inchikey": "KODILAWHWMGQSC-UHFFFAOYSA-N",
"smiles": "COc1ccccc1CCNC(=O)c1ccc(C(F)(F)F)cc1"
},
"smiles": "COc1ccccc1CCNC(=O)c1ccc(C(F)(F)F)cc1",
"reactionStepId": "sa_e7ea01f96db47737acd505a4",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100261728A1;0353;958110\",\"rsmi\":\"Cl[C:8](=[O:9])[c:10]1[cH:11][cH:12][c:13]([C:14]([F:15])([F:16])[F:17])[cH:18][cH:19]1.[CH3:1][O:2][c:3]1[c:4]([CH2:5][CH2:6][NH2:7])[cH:20][cH:21][cH:22][cH:23]1>O.c1ccncc1>[CH3:1][O:2][c:3]1[c:4]([CH2:5][CH2:6][NH:7][C:8](=[O:9])[c:10]2[cH:11][cH:12][c:13]([C:14]([F:15])([F:16])[F:17])[cH:18][cH:19]2)[cH:20][cH:21][cH:22][cH:23]1\"},\"mapped_reaction_smiles\":\"Cl[C:8](=[O:9])[c:10]1[cH:11][cH:12][c:13]([C:14]([F:15])([F:16])[F:17])[cH:18][cH:19]1.[CH3:1][O:2][c:3]1[c:4]([CH2:5][CH2:6][NH2:7])[cH:20][cH:21][cH:22][cH:23]1>O.c1ccncc1>[CH3:1][O:2][c:3]1[c:4]([CH2:5][CH2:6][NH:7][C:8](=[O:9])[c:10]2[cH:11][cH:12][c:13]([C:14]([F:15])([F:16])[F:17])[cH:18][cH:19]2)[cH:20][cH:21][cH:22][cH:23]1\"}",
"reactionStep": {
"id": "sa_e7ea01f96db47737acd505a4",
"reactionHash": "fa202da04d9b59dfa1684317205c352d5a6fff6828487ee8425d5dc5c53dcec9"
},
"children": [
{
"id": "7569",
"routeId": "sa_381937be6fbd5e7614c7b6cb",
"moleculeId": "sa_077aeebec6fef82f10328122",
"parentId": "7568",
"isLeaf": true,
"molecule": {
"id": "sa_077aeebec6fef82f10328122",
"inchikey": "OXZYBOLWRXENKT-UHFFFAOYSA-N",
"smiles": "O=C(Cl)c1ccc(C(F)(F)F)cc1"
},
"smiles": "O=C(Cl)c1ccc(C(F)(F)F)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7570",
"routeId": "sa_381937be6fbd5e7614c7b6cb",
"moleculeId": "sa_ab9ef76b3a5bd8d326daf0d4",
"parentId": "7568",
"isLeaf": true,
"molecule": {
"id": "sa_ab9ef76b3a5bd8d326daf0d4",
"inchikey": "WSWPCNMLEVZGSM-UHFFFAOYSA-N",
"smiles": "COc1ccccc1CCN"
},
"smiles": "COc1ccccc1CCN",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
},
{
"id": "7571",
"routeId": "sa_381937be6fbd5e7614c7b6cb",
"moleculeId": "sa_255798e85ef39a7301d20d07",
"parentId": "7565",
"isLeaf": true,
"molecule": {
"id": "sa_255798e85ef39a7301d20d07",
"inchikey": "MGOLNIXAPIAKFM-UHFFFAOYSA-N",
"smiles": "CC(C)(C)N=C=O"
},
"smiles": "CC(C)(C)N=C=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}