Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CNC(=O)N1CCN(Cc2cc(Cl)nc(Nc3ncc(C#N)s3)c2)CC1
InChiKey
YJRATALYWBMTEL-UHFFFAOYSA-N
Route Content Hash
f4cba2e2a8e44040a3bd6cf981af14922d10968fef108a89b8499874141430f2
Route Signature
9c296c364002f2b10f9e5a146d68f3b96c1f77435f8fc8bb8e5cb5aef9d3f99e
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0ae801us7qddf5dcybra",
"signature": "9c296c364002f2b10f9e5a146d68f3b96c1f77435f8fc8bb8e5cb5aef9d3f99e",
"contentHash": "f4cba2e2a8e44040a3bd6cf981af14922d10968fef108a89b8499874141430f2",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0ae801ur7qdd178tlsfk",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-06400",
"moleculeId": "fambwp1m43fmfqyb6rwrvvdh",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "fambwp1m43fmfqyb6rwrvvdh",
"inchikey": "YJRATALYWBMTEL-UHFFFAOYSA-N",
"smiles": "CNC(=O)N1CCN(Cc2cc(Cl)nc(Nc3ncc(C#N)s3)c2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0ae901ut7qddicvue9mm",
"routeId": "cmisc0ae801us7qddf5dcybra",
"moleculeId": "fambwp1m43fmfqyb6rwrvvdh",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20030100567A1;0434;76324\",\"rsmi\":\"Cl[CH2:9][c:10]1[cH:11][c:12]([Cl:13])[n:14][c:15]([NH:16][c:17]2[n:18][cH:19][c:20]([C:21]#[N:22])[s:23]2)[cH:24]1.[CH3:1][NH:2][C:3](=[O:4])[N:5]1[CH2:6][CH2:7][NH:8][CH2:25][CH2:26]1>CCN(C(C)C)C(C)C.CS(C)=O.O.Cl>[CH3:1][NH:2][C:3](=[O:4])[N:5]1[CH2:6][CH2:7][N:8]([CH2:9][c:10]2[cH:11][c:12]([Cl:13])[n:14][c:15]([NH:16][c:17]3[n:18][cH:19][c:20]([C:21]#[N:22])[s:23]3)[cH:24]2)[CH2:25][CH2:26]1\"}",
"molecule": {
"id": "fambwp1m43fmfqyb6rwrvvdh",
"inchikey": "YJRATALYWBMTEL-UHFFFAOYSA-N",
"smiles": "CNC(=O)N1CCN(Cc2cc(Cl)nc(Nc3ncc(C#N)s3)c2)CC1"
},
"children": [
{
"id": "cmisc0ae901uu7qdd3uf3yj0n",
"routeId": "cmisc0ae801us7qddf5dcybra",
"moleculeId": "s0h44r1us4psglks0aes0c8p",
"parentId": "cmisc0ae901ut7qddicvue9mm",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "s0h44r1us4psglks0aes0c8p",
"inchikey": "HPYONZVIPMACEZ-UHFFFAOYSA-N",
"smiles": "CNC(=O)N1CCNCC1"
},
"children": []
},
{
"id": "cmisc0ae901uv7qddql4v45ay",
"routeId": "cmisc0ae801us7qddf5dcybra",
"moleculeId": "mcr0ylxpw90t3qomq00kbf4d",
"parentId": "cmisc0ae901ut7qddicvue9mm",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20030100567A1;0433;76323\",\"rsmi\":\"ClC[Cl:15].O[CH2:14][c:13]1[cH:12][c:10]([Cl:11])[n:9][c:8]([NH:7][c:6]2[n:5][cH:4][c:3]([C:2]#[N:1])[s:17]2)[cH:16]1>CN(C)C=O.O=P(Cl)(Cl)Cl>[N:1]#[C:2][c:3]1[cH:4][n:5][c:6]([NH:7][c:8]2[n:9][c:10]([Cl:11])[cH:12][c:13]([CH2:14][Cl:15])[cH:16]2)[s:17]1\"}",
"molecule": {
"id": "mcr0ylxpw90t3qomq00kbf4d",
"inchikey": "PERFMUMOSVSMCB-UHFFFAOYSA-N",
"smiles": "N#Cc1cnc(Nc2cc(CCl)cc(Cl)n2)s1"
},
"children": [
{
"id": "cmisc0ae901uw7qdd9ocx8xu8",
"routeId": "cmisc0ae801us7qddf5dcybra",
"moleculeId": "zurmxuwx4wooridmxqy4luwc",
"parentId": "cmisc0ae901uv7qddql4v45ay",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "zurmxuwx4wooridmxqy4luwc",
"inchikey": "YMWUJEATGCHHMB-UHFFFAOYSA-N",
"smiles": "ClCCl"
},
"children": []
},
{
"id": "cmisc0ae901ux7qddrizx2cmc",
"routeId": "cmisc0ae801us7qddf5dcybra",
"moleculeId": "vlk62x1v8mjxhjzr0p0h6fwb",
"parentId": "cmisc0ae901uv7qddql4v45ay",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20030100567A1;0431;76322\",\"rsmi\":\"CC(C)(C)[SiH2][O:15][C:14](C)(C)[c:13]1[cH:12][c:10]([Cl:11])[n:9][c:8]([NH:7][c:6]2[n:5][cH:4][c:3]([C:2]#[N:1])[s:17]2)[cH:16]1>C1CCOC1.O.O=C(O)O.[K+].[K+]>[N:1]#[C:2][c:3]1[cH:4][n:5][c:6]([NH:7][c:8]2[n:9][c:10]([Cl:11])[cH:12][c:13]([CH2:14][OH:15])[cH:16]2)[s:17]1\"}",
"molecule": {
"id": "vlk62x1v8mjxhjzr0p0h6fwb",
"inchikey": "NBZIJIMDTNIODU-UHFFFAOYSA-N",
"smiles": "N#Cc1cnc(Nc2cc(CO)cc(Cl)n2)s1"
},
"children": [
{
"id": "cmisc0ae901uy7qdd7upn98nz",
"routeId": "cmisc0ae801us7qddf5dcybra",
"moleculeId": "htkmtlvj7ksmxahmuvvu1k0r",
"parentId": "cmisc0ae901ux7qddrizx2cmc",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20030100567A1;0429;76321\",\"rsmi\":\"Cl[c:14]1[n:15][cH:16][c:17]([C:18]#[N:19])[s:20]1.[CH3:1][C:2]([CH3:3])([CH3:4])[SiH2:5][O:6][C:7]([CH3:8])([CH3:9])[c:10]1[cH:11][c:12]([NH2:13])[n:21][c:22]([Cl:23])[cH:24]1>C1COCCO1.CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21.O.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(O)O.[Cs+].[Cs+].[Pd].[Pd]>[CH3:1][C:2]([CH3:3])([CH3:4])[SiH2:5][O:6][C:7]([CH3:8])([CH3:9])[c:10]1[cH:11][c:12]([NH:13][c:14]2[n:15][cH:16][c:17]([C:18]#[N:19])[s:20]2)[n:21][c:22]([Cl:23])[cH:24]1\"}",
"molecule": {
"id": "htkmtlvj7ksmxahmuvvu1k0r",
"inchikey": "NKWOPSFOZDDPBI-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[SiH2]OC(C)(C)c1cc(Cl)nc(Nc2ncc(C#N)s2)c1"
},
"children": [
{
"id": "cmisc0aea01uz7qdd0pyy75v2",
"routeId": "cmisc0ae801us7qddf5dcybra",
"moleculeId": "szvtqxy59gpchuxaish5ahwy",
"parentId": "cmisc0ae901uy7qdd7upn98nz",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "szvtqxy59gpchuxaish5ahwy",
"inchikey": "ZOTBGKQIXVHYEY-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[SiH2]OC(C)(C)c1cc(N)nc(Cl)c1"
},
"children": []
},
{
"id": "cmisc0aea01v07qddzcsbvfvp",
"routeId": "cmisc0ae801us7qddf5dcybra",
"moleculeId": "uxv54ibht3t2qmi0gv6vnx27",
"parentId": "cmisc0ae901uy7qdd7upn98nz",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "uxv54ibht3t2qmi0gv6vnx27",
"inchikey": "BAFLVXULMMAKMM-UHFFFAOYSA-N",
"smiles": "N#Cc1cnc(Cl)s1"
},
"children": []
}
]
}
]
}
]
}
]
}
}