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
3f35d0cfbc2027319a45f8ae07dd6ccc3c4c7a5db896428fb5393f54a43851ef
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc09v000057qddc6s4klvj",
"signature": "3f35d0cfbc2027319a45f8ae07dd6ccc3c4c7a5db896428fb5393f54a43851ef",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc09uz00047qddd9j8f4vb",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-07593",
"moleculeId": "kv6sls32iz9fn99xb8df2cos",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "kv6sls32iz9fn99xb8df2cos",
"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": "cmisc09v200067qddovh9cpbm",
"routeId": "cmisc09v000057qddc6s4klvj",
"moleculeId": "kv6sls32iz9fn99xb8df2cos",
"parentId": null,
"reactionStepId": "jvgkxqn8lxh7sl697zowpwk8",
"isLeaf": false,
"molecule": {
"id": "kv6sls32iz9fn99xb8df2cos",
"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"
},
"reactionStep": {
"id": "jvgkxqn8lxh7sl697zowpwk8",
"reactionHash": "0ac2cbd60d7ad45530af5786834bdfa2c7d75d752b864466ac6158d410987ad0",
"template": null,
"metadata": "{\"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\"}"
},
"children": [
{
"id": "cmisc09v300077qddvnq9wt23",
"routeId": "cmisc09v000057qddc6s4klvj",
"moleculeId": "jssz77i3klp25g39b4v481wo",
"parentId": "cmisc09v200067qddovh9cpbm",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "jssz77i3klp25g39b4v481wo",
"inchikey": "AUHBLPZRINTMPJ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(O)=CC(=O)c1ccc(C(C)C)cc1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc09v300087qddss8s2ajs",
"routeId": "cmisc09v000057qddc6s4klvj",
"moleculeId": "fkg34e2jlifgc8pkjsz8scth",
"parentId": "cmisc09v200067qddovh9cpbm",
"reactionStepId": "uqsul775igcbhqyj6yr1k0xp",
"isLeaf": false,
"molecule": {
"id": "fkg34e2jlifgc8pkjsz8scth",
"inchikey": "ZTTABRTUNFEDNH-UHFFFAOYSA-N",
"smiles": "CN(C)CCN1CCN(c2ccc(C=O)cc2)CC1"
},
"reactionStep": {
"id": "uqsul775igcbhqyj6yr1k0xp",
"reactionHash": "67149b2f1d499e67a7f002cd2646619cee86874b7e1e20c50dd22682e46bea97",
"template": null,
"metadata": "{\"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\"}"
},
"children": [
{
"id": "cmisc09v3000a7qdd79c4zrvz",
"routeId": "cmisc09v000057qddc6s4klvj",
"moleculeId": "w8e3koyu5xfawbmvw6uc7fom",
"parentId": "cmisc09v300087qddss8s2ajs",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "w8e3koyu5xfawbmvw6uc7fom",
"inchikey": "LGDNSGSJKBIVFG-UHFFFAOYSA-N",
"smiles": "CN(C)CCN1CCNCC1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc09v4000b7qddpwbak2ah",
"routeId": "cmisc09v000057qddc6s4klvj",
"moleculeId": "b7rbu16pjcee2uiuus58h4ag",
"parentId": "cmisc09v300087qddss8s2ajs",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "b7rbu16pjcee2uiuus58h4ag",
"inchikey": "UOQXIWFBQSVDPP-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc(F)cc1"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisc09v300097qddln1fiyx3",
"routeId": "cmisc09v000057qddc6s4klvj",
"moleculeId": "r5yacsq21qho9h8kq8pnaymu",
"parentId": "cmisc09v200067qddovh9cpbm",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "r5yacsq21qho9h8kq8pnaymu",
"inchikey": "KAZMCIGKULUUMR-UHFFFAOYSA-N",
"smiles": "Cc1ccc(N)nn1"
},
"reactionStep": null,
"children": []
}
]
}
}