Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cnc(Nc2cnc(Cl)c(N)c2)c(-c2nc(C)nc(N)n2)c1
InChiKey
VXIFMJZIIDYJBM-UHFFFAOYSA-N
Route Content Hash
7b24a36b714a24b308de6a958ee17227d750e044a36d77cb92596137120f984f
Route Signature
30a0a1fd999292f0ddb48b3d06d93c5220611f67264eb8ac228cfdca98359de3
Synthesis route with 5 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc087c02ie5iddi2yri511",
"signature": "30a0a1fd999292f0ddb48b3d06d93c5220611f67264eb8ac228cfdca98359de3",
"contentHash": "7b24a36b714a24b308de6a958ee17227d750e044a36d77cb92596137120f984f",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisc087c02id5iddlmvkea8u",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-00120",
"moleculeId": "izcrypz4xhciiyyjt92kzpz6",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "izcrypz4xhciiyyjt92kzpz6",
"inchikey": "VXIFMJZIIDYJBM-UHFFFAOYSA-N",
"smiles": "COc1cnc(Nc2cnc(Cl)c(N)c2)c(-c2nc(C)nc(N)n2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc087d02if5iddq3b0qitg",
"routeId": "cmisc087c02ie5iddi2yri511",
"moleculeId": "izcrypz4xhciiyyjt92kzpz6",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100273764A1;1862;966524\",\"rsmi\":\"CC(C)(C)OC(=O)[NH:14][c:13]1[c:11]([Cl:12])[n:10][cH:9][c:8]([NH:7][c:6]2[n:5][cH:4][c:3]([O:2][CH3:1])[cH:25][c:16]2-[c:17]2[n:18][c:19]([CH3:20])[n:21][c:22]([NH2:23])[n:24]2)[cH:15]1>ClCCl.O=C(O)C(F)(F)F.O=C(O)O.[Na+]>[CH3:1][O:2][c:3]1[cH:4][n:5][c:6]([NH:7][c:8]2[cH:9][n:10][c:11]([Cl:12])[c:13]([NH2:14])[cH:15]2)[c:16](-[c:17]2[n:18][c:19]([CH3:20])[n:21][c:22]([NH2:23])[n:24]2)[cH:25]1\"}",
"molecule": {
"id": "izcrypz4xhciiyyjt92kzpz6",
"inchikey": "VXIFMJZIIDYJBM-UHFFFAOYSA-N",
"smiles": "COc1cnc(Nc2cnc(Cl)c(N)c2)c(-c2nc(C)nc(N)n2)c1"
},
"children": [
{
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"moleculeId": "bpuqya8ln0c4zlxbcuvfj1ug",
"parentId": "cmisc087d02if5iddq3b0qitg",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100273764A1;1861;966523\",\"rsmi\":\"F[c:6]1[n:5][cH:4][c:3]([O:2][CH3:1])[cH:32][c:23]1-[c:24]1[n:25][c:26]([CH3:27])[n:28][c:29]([NH2:30])[n:31]1.[NH2:7][c:8]1[cH:9][n:10][c:11]([Cl:12])[c:13]([NH:14][C:15](=[O:16])[O:17][C:18]([CH3:19])([CH3:20])[CH3:21])[cH:22]1>C1CCOC1.CN(C)C=O.C[Si](C)(C)N[Si](C)(C)C.Cl.N.[Na+]>[CH3:1][O:2][c:3]1[cH:4][n:5][c:6]([NH:7][c:8]2[cH:9][n:10][c:11]([Cl:12])[c:13]([NH:14][C:15](=[O:16])[O:17][C:18]([CH3:19])([CH3:20])[CH3:21])[cH:22]2)[c:23](-[c:24]2[n:25][c:26]([CH3:27])[n:28][c:29]([NH2:30])[n:31]2)[cH:32]1\"}",
"molecule": {
"id": "bpuqya8ln0c4zlxbcuvfj1ug",
"inchikey": "LDUYCOHSVPPPES-UHFFFAOYSA-N",
"smiles": "COc1cnc(Nc2cnc(Cl)c(NC(=O)OC(C)(C)C)c2)c(-c2nc(C)nc(N)n2)c1"
},
"children": [
{
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"moleculeId": "fg8o1etyo9z52gxu3tlo5dlz",
"parentId": "cmisc087d02ig5idd71snt0rn",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100273764A1;1860;966522\",\"rsmi\":\"c1ccc(C(c2ccccc2)=[N:12][c:11]2[cH:10][c:9]([NH:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[c:15]([Cl:16])[n:14][cH:13]2)cc1>C1CCOC1.Cl>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][c:9]1[cH:10][c:11]([NH2:12])[cH:13][n:14][c:15]1[Cl:16]\"}",
"molecule": {
"id": "fg8o1etyo9z52gxu3tlo5dlz",
"inchikey": "SLSLMWRTLJXNLE-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)Nc1cc(N)cnc1Cl"
},
"children": [
{
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"moleculeId": "kgdkl9lbcbrb32lyuqlfdsrf",
"parentId": "cmisc087d02ih5idd32bii6vd",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "XKFRBFWHNLSPPM-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)Nc1cc(N=C(c2ccccc2)c2ccccc2)cnc1Cl"
},
"children": []
}
]
},
{
"id": "cmisc087d02ii5iddz3cmgi1q",
"routeId": "cmisc087c02ie5iddi2yri511",
"moleculeId": "ztk6taglqnp29drniil1svio",
"parentId": "cmisc087d02ig5idd71snt0rn",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100273764A1;1725;966456\",\"rsmi\":\"Cl[c:9]1[n:10][c:11]([NH2:12])[n:13][c:14]([CH3:15])[n:16]1.OB(O)[c:8]1[c:6]([F:7])[n:5][cH:4][c:3]([O:2][CH3:1])[cH:17]1>CC(=O)O.CCO.O.[K+]>[CH3:1][O:2][c:3]1[cH:4][n:5][c:6]([F:7])[c:8](-[c:9]2[n:10][c:11]([NH2:12])[n:13][c:14]([CH3:15])[n:16]2)[cH:17]1\"}",
"molecule": {
"id": "ztk6taglqnp29drniil1svio",
"inchikey": "AMDHVMMANJYGIT-UHFFFAOYSA-N",
"smiles": "COc1cnc(F)c(-c2nc(C)nc(N)n2)c1"
},
"children": [
{
"id": "cmisc087e02ik5iddcu1q0gl2",
"routeId": "cmisc087c02ie5iddi2yri511",
"moleculeId": "fj942ph6ayq08ke5oyw2cbi0",
"parentId": "cmisc087d02ii5iddz3cmgi1q",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100273764A1;1724;966455\",\"rsmi\":\"CC(C)O[B:9]([O:10]C(C)C)[O:11]C(C)C.[CH3:1][O:2][c:3]1[cH:4][n:5][c:6]([F:7])[cH:8][cH:12]1>C1CCOC1.CC(C)NC(C)C.[Li]CCCC>[CH3:1][O:2][c:3]1[cH:4][n:5][c:6]([F:7])[c:8]([B:9]([OH:10])[OH:11])[cH:12]1\"}",
"molecule": {
"id": "fj942ph6ayq08ke5oyw2cbi0",
"inchikey": "GUGFLRVPERPDJR-UHFFFAOYSA-N",
"smiles": "COc1cnc(F)c(B(O)O)c1"
},
"children": [
{
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"routeId": "cmisc087c02ie5iddi2yri511",
"moleculeId": "dtju5e0s1obamr94c3pfvryl",
"parentId": "cmisc087e02ik5iddcu1q0gl2",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "NHDIQVFFNDKAQU-UHFFFAOYSA-N",
"smiles": "CC(C)OB(OC(C)C)OC(C)C"
},
"children": []
},
{
"id": "cmisc087e02in5idd3wumubr7",
"routeId": "cmisc087c02ie5iddi2yri511",
"moleculeId": "uvdvg699d7e5tlhsxjkpr50s",
"parentId": "cmisc087e02ik5iddcu1q0gl2",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100273764A1;1723;966454\",\"rsmi\":\"I[CH3:1].[OH:2][c:3]1[cH:4][n:5][c:6]([F:7])[cH:8][cH:9]1>CN(C)C=O.O.O=C(O)O.[K+].[K+]>[CH3:1][O:2][c:3]1[cH:4][n:5][c:6]([F:7])[cH:8][cH:9]1\"}",
"molecule": {
"id": "uvdvg699d7e5tlhsxjkpr50s",
"inchikey": "KSZQZUAJEWXGQM-UHFFFAOYSA-N",
"smiles": "COc1ccc(F)nc1"
},
"children": [
{
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"molecule": {
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"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
"children": []
},
{
"id": "cmisc087e02ir5iddzxg5s19i",
"routeId": "cmisc087c02ie5iddi2yri511",
"moleculeId": "sfrmaknn5wtemg6guhzy5c53",
"parentId": "cmisc087e02in5idd3wumubr7",
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"molecule": {
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"inchikey": "HTRLNWYWOKWCLV-UHFFFAOYSA-N",
"smiles": "Oc1ccc(F)nc1"
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}
]
}
]
},
{
"id": "cmisc087e02il5iddbje00zfz",
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"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100273764A1;0644;965883\",\"rsmi\":\"Cl[c:7]1[n:6][c:4]([Cl:5])[n:3][c:2]([CH3:1])[n:9]1.[NH3:8]>CO.Cc1ccccc1>[CH3:1][c:2]1[n:3][c:4]([Cl:5])[n:6][c:7]([NH2:8])[n:9]1\"}",
"molecule": {
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"inchikey": "BTBXQZKDOSYRDX-UHFFFAOYSA-N",
"smiles": "Cc1nc(N)nc(Cl)n1"
},
"children": [
{
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{
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]
}
]
}
]
}
}