Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(C(C)C)cc3)C2c2ccc(N3CCN(CCN(C)C)CC3)cc2)nn1
InChiKey
SDZBEMKDLZWPCS-UHFFFAOYSA-N
Route Signature
2c90290b4286347aba0f9fdf36af462c8622d6e5fbd70a702b8fb3fa50e24e27
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_523d3c1bad4025419f657a8d",
"signature": "2c90290b4286347aba0f9fdf36af462c8622d6e5fbd70a702b8fb3fa50e24e27",
"contentHash": "7c90f3b6c9b911593b1a88055b09541b562a5badacc7d735a4b49ab9dc2336dd",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_8484f7365392daf3f5ee9e14",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-07593",
"moleculeId": "sa_586b7ed1f9919df10a4b37a8",
"smiles": "Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(C(C)C)cc3)C2c2ccc(N3CCN(CCN(C)C)CC3)cc2)nn1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_586b7ed1f9919df10a4b37a8",
"inchikey": "SDZBEMKDLZWPCS-UHFFFAOYSA-N",
"smiles": "Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(C(C)C)cc3)C2c2ccc(N3CCN(CCN(C)C)CC3)cc2)nn1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16241",
"routeId": "sa_523d3c1bad4025419f657a8d",
"moleculeId": "sa_586b7ed1f9919df10a4b37a8",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_586b7ed1f9919df10a4b37a8",
"inchikey": "SDZBEMKDLZWPCS-UHFFFAOYSA-N",
"smiles": "Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(C(C)C)cc3)C2c2ccc(N3CCN(CCN(C)C)CC3)cc2)nn1"
},
"smiles": "Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(C(C)C)cc3)C2c2ccc(N3CCN(CCN(C)C)CC3)cc2)nn1",
"reactionStepId": "sa_a8c4c70d81887340b8c5cf61",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20120128630A1;0141;1217685\",\"rsmi\":\"CCO[C:7](=[O:8])[C:9]([OH:10])=[CH:11][C:12](=[O:13])[c:14]1[cH:15][cH:16][c:17]([CH:18]([CH3:19])[CH3:20])[cH:21][cH:22]1.O=[CH:23][c:24]1[cH:25][cH:26][c:27]([N:28]2[CH2:29][CH2:30][N:31]([CH2:32][CH2:33][N:34]([CH3:35])[CH3:36])[CH2:37][CH2:38]2)[cH:39][cH:40]1.[CH3:1][c:2]1[cH:3][cH:4][c:5]([NH2:6])[n:41][n:42]1>>[CH3:1][c:2]1[cH:3][cH:4][c:5]([N:6]2[C:7](=[O:8])[C:9]([OH:10])=[C:11]([C:12](=[O:13])[c:14]3[cH:15][cH:16][c:17]([CH:18]([CH3:19])[CH3:20])[cH:21][cH:22]3)[CH:23]2[c:24]2[cH:25][cH:26][c:27]([N:28]3[CH2:29][CH2:30][N:31]([CH2:32][CH2:33][N:34]([CH3:35])[CH3:36])[CH2:37][CH2:38]3)[cH:39][cH:40]2)[n:41][n:42]1\"},\"mapped_reaction_smiles\":\"CCO[C:7](=[O:8])[C:9]([OH:10])=[CH:11][C:12](=[O:13])[c:14]1[cH:15][cH:16][c:17]([CH:18]([CH3:19])[CH3:20])[cH:21][cH:22]1.O=[CH:23][c:24]1[cH:25][cH:26][c:27]([N:28]2[CH2:29][CH2:30][N:31]([CH2:32][CH2:33][N:34]([CH3:35])[CH3:36])[CH2:37][CH2:38]2)[cH:39][cH:40]1.[CH3:1][c:2]1[cH:3][cH:4][c:5]([NH2:6])[n:41][n:42]1>>[CH3:1][c:2]1[cH:3][cH:4][c:5]([N:6]2[C:7](=[O:8])[C:9]([OH:10])=[C:11]([C:12](=[O:13])[c:14]3[cH:15][cH:16][c:17]([CH:18]([CH3:19])[CH3:20])[cH:21][cH:22]3)[CH:23]2[c:24]2[cH:25][cH:26][c:27]([N:28]3[CH2:29][CH2:30][N:31]([CH2:32][CH2:33][N:34]([CH3:35])[CH3:36])[CH2:37][CH2:38]3)[cH:39][cH:40]2)[n:41][n:42]1\"}",
"reactionStep": {
"id": "sa_a8c4c70d81887340b8c5cf61",
"reactionHash": "0ac2cbd60d7ad45530af5786834bdfa2c7d75d752b864466ac6158d410987ad0"
},
"children": [
{
"id": "16242",
"routeId": "sa_523d3c1bad4025419f657a8d",
"moleculeId": "sa_1d2c2485deb93424dacfc180",
"parentId": "16241",
"isLeaf": true,
"molecule": {
"id": "sa_1d2c2485deb93424dacfc180",
"inchikey": "AUHBLPZRINTMPJ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(O)=CC(=O)c1ccc(C(C)C)cc1"
},
"smiles": "CCOC(=O)C(O)=CC(=O)c1ccc(C(C)C)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16243",
"routeId": "sa_523d3c1bad4025419f657a8d",
"moleculeId": "sa_1132a0578011f460ed05d866",
"parentId": "16241",
"isLeaf": true,
"molecule": {
"id": "sa_1132a0578011f460ed05d866",
"inchikey": "KAZMCIGKULUUMR-UHFFFAOYSA-N",
"smiles": "Cc1ccc(N)nn1"
},
"smiles": "Cc1ccc(N)nn1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16244",
"routeId": "sa_523d3c1bad4025419f657a8d",
"moleculeId": "sa_5875c060aab8d5e6d7ea41a0",
"parentId": "16241",
"isLeaf": false,
"molecule": {
"id": "sa_5875c060aab8d5e6d7ea41a0",
"inchikey": "ZTTABRTUNFEDNH-UHFFFAOYSA-N",
"smiles": "CN(C)CCN1CCN(c2ccc(C=O)cc2)CC1"
},
"smiles": "CN(C)CCN1CCN(c2ccc(C=O)cc2)CC1",
"reactionStepId": "sa_49c89ec7087700f2cd8eafb8",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20120128630A1;0257;1217789\",\"rsmi\":\"F[c:10]1[cH:11][cH:12][c:13]([CH:14]=[O:15])[cH:16][cH:17]1.[CH3:1][N:2]([CH3:3])[CH2:4][CH2:5][N:6]1[CH2:7][CH2:8][NH:9][CH2:18][CH2:19]1>CN(C)C=O.O.O=C(O)O.[K+].[K+]>[CH3:1][N:2]([CH3:3])[CH2:4][CH2:5][N:6]1[CH2:7][CH2:8][N:9]([c:10]2[cH:11][cH:12][c:13]([CH:14]=[O:15])[cH:16][cH:17]2)[CH2:18][CH2:19]1\"},\"mapped_reaction_smiles\":\"F[c:10]1[cH:11][cH:12][c:13]([CH:14]=[O:15])[cH:16][cH:17]1.[CH3:1][N:2]([CH3:3])[CH2:4][CH2:5][N:6]1[CH2:7][CH2:8][NH:9][CH2:18][CH2:19]1>CN(C)C=O.O.O=C(O)O.[K+].[K+]>[CH3:1][N:2]([CH3:3])[CH2:4][CH2:5][N:6]1[CH2:7][CH2:8][N:9]([c:10]2[cH:11][cH:12][c:13]([CH:14]=[O:15])[cH:16][cH:17]2)[CH2:18][CH2:19]1\"}",
"reactionStep": {
"id": "sa_49c89ec7087700f2cd8eafb8",
"reactionHash": "67149b2f1d499e67a7f002cd2646619cee86874b7e1e20c50dd22682e46bea97"
},
"children": [
{
"id": "16245",
"routeId": "sa_523d3c1bad4025419f657a8d",
"moleculeId": "sa_83ac1315e702cf0c889ab3f7",
"parentId": "16244",
"isLeaf": true,
"molecule": {
"id": "sa_83ac1315e702cf0c889ab3f7",
"inchikey": "LGDNSGSJKBIVFG-UHFFFAOYSA-N",
"smiles": "CN(C)CCN1CCNCC1"
},
"smiles": "CN(C)CCN1CCNCC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16246",
"routeId": "sa_523d3c1bad4025419f657a8d",
"moleculeId": "sa_a61635e67688d155235136cf",
"parentId": "16244",
"isLeaf": true,
"molecule": {
"id": "sa_a61635e67688d155235136cf",
"inchikey": "UOQXIWFBQSVDPP-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc(F)cc1"
},
"smiles": "O=Cc1ccc(F)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}