Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1c(N)c(F)c(F)c2c1[nH]c(=O)n2-c1ccc(I)cc1F
InChiKey
UHKIQACVEVZFRU-UHFFFAOYSA-N
Route Content Hash
5347ce4764b39bfbd34ab544cc23aa6232da65feceff27038a62f38dfae215bb
Route Signature
49afedc6344239e5eed25cb03a70c493b06f14d5d497eee2623b9886bf4e6ccf
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00q2046619ddbdwcwpfy",
"signature": "49afedc6344239e5eed25cb03a70c493b06f14d5d497eee2623b9886bf4e6ccf",
"contentHash": "5347ce4764b39bfbd34ab544cc23aa6232da65feceff27038a62f38dfae215bb",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc00q2046519dd97ozb3q5",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-00849",
"moleculeId": "mcd1iadkgbmdc94r1067pwgl",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "mcd1iadkgbmdc94r1067pwgl",
"inchikey": "UHKIQACVEVZFRU-UHFFFAOYSA-N",
"smiles": "COc1c(N)c(F)c(F)c2c1[nH]c(=O)n2-c1ccc(I)cc1F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00q3046719ddn60wtl6f",
"routeId": "cmisc00q2046619ddbdwcwpfy",
"moleculeId": "mcd1iadkgbmdc94r1067pwgl",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120245209A1;0201;1277198\",\"rsmi\":\"O=[N+:5]([O-])[c:4]1[c:3]([O:2][CH3:1])[c:11]2[c:10]([c:8]([F:9])[c:6]1[F:7])[n:15](-[c:16]1[c:17]([F:18])[cH:19][c:20]([I:21])[cH:22][cH:23]1)[c:13](=[O:14])[nH:12]2>CCCCCC.CCOC(C)=O.Cl.[Zn]>[CH3:1][O:2][c:3]1[c:4]([NH2:5])[c:6]([F:7])[c:8]([F:9])[c:10]2[c:11]1[nH:12][c:13](=[O:14])[n:15]2-[c:16]1[c:17]([F:18])[cH:19][c:20]([I:21])[cH:22][cH:23]1\"}",
"molecule": {
"id": "mcd1iadkgbmdc94r1067pwgl",
"inchikey": "UHKIQACVEVZFRU-UHFFFAOYSA-N",
"smiles": "COc1c(N)c(F)c(F)c2c1[nH]c(=O)n2-c1ccc(I)cc1F"
},
"children": [
{
"id": "cmisc00q3046819dd2a22nj6k",
"routeId": "cmisc00q2046619ddbdwcwpfy",
"moleculeId": "ub0ubkaswffpkdm9erupqned",
"parentId": "cmisc00q3046719ddn60wtl6f",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120245209A1;0197;1277197\",\"rsmi\":\"O[N+:5](=[O:6])[O-:7].[CH3:1][O:2][c:3]1[cH:4][c:8]([F:9])[c:10]([F:11])[c:12]2[c:13]1[nH:14][c:15](=[O:16])[n:17]2-[c:18]1[c:19]([F:20])[cH:21][c:22]([I:23])[cH:24][cH:25]1>CCCCCC.CCOC(C)=O>[CH3:1][O:2][c:3]1[c:4]([N+:5](=[O:6])[O-:7])[c:8]([F:9])[c:10]([F:11])[c:12]2[c:13]1[nH:14][c:15](=[O:16])[n:17]2-[c:18]1[c:19]([F:20])[cH:21][c:22]([I:23])[cH:24][cH:25]1\"}",
"molecule": {
"id": "ub0ubkaswffpkdm9erupqned",
"inchikey": "GEZRPICAVCBLHG-UHFFFAOYSA-N",
"smiles": "COc1c([N+](=O)[O-])c(F)c(F)c2c1[nH]c(=O)n2-c1ccc(I)cc1F"
},
"children": [
{
"id": "cmisc00q3046919ddind4zg6t",
"routeId": "cmisc00q2046619ddbdwcwpfy",
"moleculeId": "w6tt9i4ispm4gfyl9j48wn8g",
"parentId": "cmisc00q3046819dd2a22nj6k",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120245209A1;0193;1277196\",\"rsmi\":\"[CH3:1][O:2][c:3]1[cH:4][c:5]([F:6])[c:7]([F:8])[c:9]([NH:14][c:15]2[c:16]([F:17])[cH:18][c:19]([I:20])[cH:21][cH:22]2)[c:10]1[NH2:11].c1cn([C:12](n2ccnc2)=[O:13])cn1>CCCCCC.CCOC(C)=O.ClCCl>[CH3:1][O:2][c:3]1[cH:4][c:5]([F:6])[c:7]([F:8])[c:9]2[c:10]1[nH:11][c:12](=[O:13])[n:14]2-[c:15]1[c:16]([F:17])[cH:18][c:19]([I:20])[cH:21][cH:22]1\"}",
"molecule": {
"id": "w6tt9i4ispm4gfyl9j48wn8g",
"inchikey": "YPFLLTAFCYQUGO-UHFFFAOYSA-N",
"smiles": "COc1cc(F)c(F)c2c1[nH]c(=O)n2-c1ccc(I)cc1F"
},
"children": [
{
"id": "cmisc00q4046b19dd7720jzio",
"routeId": "cmisc00q2046619ddbdwcwpfy",
"moleculeId": "if2jneiusxv1wpfvnbz2fcbt",
"parentId": "cmisc00q3046919ddind4zg6t",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120245209A1;0189;1277195\",\"rsmi\":\"O=[N+:5]([O-])[c:4]1[c:3]([O:2][CH3:1])[cH:20][c:18]([F:19])[c:16]([F:17])[c:6]1[NH:7][c:8]1[c:9]([F:10])[cH:11][c:12]([I:13])[cH:14][cH:15]1>C1CCOC1.CCCCCC.CCOC(C)=O.Cl.[Zn]>[CH3:1][O:2][c:3]1[c:4]([NH2:5])[c:6]([NH:7][c:8]2[c:9]([F:10])[cH:11][c:12]([I:13])[cH:14][cH:15]2)[c:16]([F:17])[c:18]([F:19])[cH:20]1\"}",
"molecule": {
"id": "if2jneiusxv1wpfvnbz2fcbt",
"inchikey": "HZMCKCFNDFZVCM-UHFFFAOYSA-N",
"smiles": "COc1cc(F)c(F)c(Nc2ccc(I)cc2F)c1N"
},
"children": [
{
"id": "cmisc00q4046d19ddu7urfeqg",
"routeId": "cmisc00q2046619ddbdwcwpfy",
"moleculeId": "eryolicuks0f7wfu1itv5l4t",
"parentId": "cmisc00q4046b19dd7720jzio",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120245209A1;0185;1277193\",\"rsmi\":\"F[c:3]1[c:4]([N+:5](=[O:6])[O-:7])[c:8]([NH:9][c:10]2[c:11]([F:12])[cH:13][c:14]([I:15])[cH:16][cH:17]2)[c:18]([F:19])[c:20]([F:21])[cH:22]1.[CH3:1][OH:2]>C1CCOC1.CCCCCC.CCOC(C)=O.[Na+]>[CH3:1][O:2][c:3]1[c:4]([N+:5](=[O:6])[O-:7])[c:8]([NH:9][c:10]2[c:11]([F:12])[cH:13][c:14]([I:15])[cH:16][cH:17]2)[c:18]([F:19])[c:20]([F:21])[cH:22]1\"}",
"molecule": {
"id": "eryolicuks0f7wfu1itv5l4t",
"inchikey": "WJFSZQQCEQLSKS-UHFFFAOYSA-N",
"smiles": "COc1cc(F)c(F)c(Nc2ccc(I)cc2F)c1[N+](=O)[O-]"
},
"children": [
{
"id": "cmisc00q4046e19dd6nm53k4k",
"routeId": "cmisc00q2046619ddbdwcwpfy",
"moleculeId": "y790ioi31weqeg9ahm6kojx2",
"parentId": "cmisc00q4046d19ddu7urfeqg",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "y790ioi31weqeg9ahm6kojx2",
"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
"children": []
},
{
"id": "cmisc00q4046f19dd9wjs0c48",
"routeId": "cmisc00q2046619ddbdwcwpfy",
"moleculeId": "t0rcinzgu3gcquus9wydfl5s",
"parentId": "cmisc00q4046d19ddu7urfeqg",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120245209A1;0181;1277191\",\"rsmi\":\"F[c:12]1[c:4]([N+:2](=[O:1])[O-:3])[c:5]([F:6])[cH:7][c:8]([F:9])[c:10]1[F:11].[NH2:13][c:14]1[c:15]([F:16])[cH:17][c:18]([I:19])[cH:20][cH:21]1>C1CCOC1.CCCCCC.CCOC(C)=O.C[Si](C)(C)N[Si](C)(C)C.[Li+]>[O:1]=[N+:2]([O-:3])[c:4]1[c:5]([F:6])[cH:7][c:8]([F:9])[c:10]([F:11])[c:12]1[NH:13][c:14]1[c:15]([F:16])[cH:17][c:18]([I:19])[cH:20][cH:21]1\"}",
"molecule": {
"id": "t0rcinzgu3gcquus9wydfl5s",
"inchikey": "VMEFGWLJZYYWJN-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1c(F)cc(F)c(F)c1Nc1ccc(I)cc1F"
},
"children": [
{
"id": "cmisc00q4046g19ddmtqv4t65",
"routeId": "cmisc00q2046619ddbdwcwpfy",
"moleculeId": "y7i5ki6p5mramaz5q84bc6qq",
"parentId": "cmisc00q4046f19dd9wjs0c48",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "y7i5ki6p5mramaz5q84bc6qq",
"inchikey": "CUMTUBVTKOYYOU-UHFFFAOYSA-N",
"smiles": "Nc1ccc(I)cc1F"
},
"children": []
},
{
"id": "cmisc00q4046h19dd72s0afsw",
"routeId": "cmisc00q2046619ddbdwcwpfy",
"moleculeId": "kbgefea931nbe3odggjcgnvf",
"parentId": "cmisc00q4046f19dd9wjs0c48",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "kbgefea931nbe3odggjcgnvf",
"inchikey": "FDLCUAUNAWWSBX-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1c(F)cc(F)c(F)c1F"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisc00q4046c19ddnhfr4u5c",
"routeId": "cmisc00q2046619ddbdwcwpfy",
"moleculeId": "yvng3agfpklq6vokgqad9bx1",
"parentId": "cmisc00q3046919ddind4zg6t",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "yvng3agfpklq6vokgqad9bx1",
"inchikey": "PFKFTWBEEFSNDU-UHFFFAOYSA-N",
"smiles": "O=C(n1ccnc1)n1ccnc1"
},
"children": []
}
]
},
{
"id": "cmisc00q4046a19ddz8jkknhe",
"routeId": "cmisc00q2046619ddbdwcwpfy",
"moleculeId": "bcsdom55ez96hdb4wx880j7s",
"parentId": "cmisc00q3046819dd2a22nj6k",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bcsdom55ez96hdb4wx880j7s",
"inchikey": "GRYLNZFGIOXLOG-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])O"
},
"children": []
}
]
}
]
}
}