Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cccc(OC(F)(F)F)c2)n(-c2ccccc2)n1
InChiKey
HKQCVLMFGGWDCL-DYVFJYSZSA-N
Route Content Hash
d06aee2963bfd0e377e2daef6b0f2cb5f56c2eb0945f9a9fc7ff97373b414dd3
Route Signature
70fc0d543f3106de4179afeda0df0b8ed57509a6e306ba5effee18db1f34b000
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": "cmisc088w02om5idder9jmp4x",
"signature": "70fc0d543f3106de4179afeda0df0b8ed57509a6e306ba5effee18db1f34b000",
"contentHash": "d06aee2963bfd0e377e2daef6b0f2cb5f56c2eb0945f9a9fc7ff97373b414dd3",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisc088w02ol5idd514spbey",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-03028",
"moleculeId": "weutf9mq7c60olmz7gpcway2",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "weutf9mq7c60olmz7gpcway2",
"inchikey": "HKQCVLMFGGWDCL-DYVFJYSZSA-N",
"smiles": "C[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cccc(OC(F)(F)F)c2)n(-c2ccccc2)n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc088x02on5idd8guv3igr",
"routeId": "cmisc088w02om5idder9jmp4x",
"moleculeId": "weutf9mq7c60olmz7gpcway2",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150183763A1;0717;1715556\",\"rsmi\":\"O[C:8]([C@@H:7]1[C@@H:2]([CH3:1])[C:3](=[O:4])[NH:5][CH2:6]1)=[O:9].[NH2:10][c:11]1[n:12][n:13](-[c:14]2[cH:15][cH:16][cH:17][cH:18][cH:19]2)[c:20](-[c:21]2[cH:22][c:23]([O:24][C:25]([F:26])([F:27])[F:28])[cH:29][cH:30][cH:31]2)[cH:32]1>CCN=C=NCCCN(C)C.CN(C)C=O.Cl.O.On1nnc2ccccc21>[CH3:1][C@H:2]1[C:3](=[O:4])[NH:5][CH2:6][C@@H:7]1[C:8](=[O:9])[NH:10][c:11]1[n:12][n:13](-[c:14]2[cH:15][cH:16][cH:17][cH:18][cH:19]2)[c:20](-[c:21]2[cH:22][c:23]([O:24][C:25]([F:26])([F:27])[F:28])[cH:29][cH:30][cH:31]2)[cH:32]1\"}",
"molecule": {
"id": "weutf9mq7c60olmz7gpcway2",
"inchikey": "HKQCVLMFGGWDCL-DYVFJYSZSA-N",
"smiles": "C[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cccc(OC(F)(F)F)c2)n(-c2ccccc2)n1"
},
"children": [
{
"id": "cmisc088x02oo5iddc0zez5ak",
"routeId": "cmisc088w02om5idder9jmp4x",
"moleculeId": "t0u85lpynqk73o0yur4raiy1",
"parentId": "cmisc088x02on5idd8guv3igr",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150183763A1;0696;1715550\",\"rsmi\":\"COc1ccc(C[N:5]2[C:3](=[O:4])[C@H:2]([CH3:1])[C@@H:7]([C:8](=[O:9])[OH:10])[CH2:6]2)c(OC)c1>COc1ccccc1.O=C(O)C(F)(F)F>[CH3:1][C@H:2]1[C:3](=[O:4])[NH:5][CH2:6][C@@H:7]1[C:8](=[O:9])[OH:10]\"}",
"molecule": {
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"inchikey": "RTGUJFWBQLNZDR-DMTCNVIQSA-N",
"smiles": "C[C@H]1C(=O)NC[C@@H]1C(=O)O"
},
"children": [
{
"id": "cmisc088x02oq5iddirz82i67",
"routeId": "cmisc088w02om5idder9jmp4x",
"moleculeId": "mvjx1lnaj5uympx1thh6730o",
"parentId": "cmisc088x02oo5iddc0zez5ak",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "mvjx1lnaj5uympx1thh6730o",
"inchikey": "RLYAPKHVGSBBJN-SKDRFNHKSA-N",
"smiles": "COc1ccc(CN2C[C@H](C(=O)O)[C@@H](C)C2=O)c(OC)c1"
},
"children": []
}
]
},
{
"id": "cmisc088x02op5iddvawe3r7z",
"routeId": "cmisc088w02om5idder9jmp4x",
"moleculeId": "lig7111plxge9zqmrqw3dhfz",
"parentId": "cmisc088x02on5idd8guv3igr",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150183763A1;0714;1715555\",\"rsmi\":\"I[c:11]1[n:4](-[c:5]2[cH:6][cH:7][cH:8][cH:9][cH:10]2)[n:3][c:2]([NH2:1])[cH:23]1.OB(O)[c:12]1[cH:13][c:14]([O:15][C:16]([F:17])([F:18])[F:19])[cH:20][cH:21][cH:22]1>C1CCC(P(C2CCCCC2)C2CCCCC2)CC1.CC(=O)O.CC(=O)O.COCCOC.O=C(O)O.O=C(O)O.[Na+].[Na+].[Na+].[Pd+2]>[NH2:1][c:2]1[n:3][n:4](-[c:5]2[cH:6][cH:7][cH:8][cH:9][cH:10]2)[c:11](-[c:12]2[cH:13][c:14]([O:15][C:16]([F:17])([F:18])[F:19])[cH:20][cH:21][cH:22]2)[cH:23]1\"}",
"molecule": {
"id": "lig7111plxge9zqmrqw3dhfz",
"inchikey": "JHOVNMQPIDWADE-UHFFFAOYSA-N",
"smiles": "Nc1cc(-c2cccc(OC(F)(F)F)c2)n(-c2ccccc2)n1"
},
"children": [
{
"id": "cmisc088x02or5iddfca8p5iy",
"routeId": "cmisc088w02om5idder9jmp4x",
"moleculeId": "vzdf9jxe256ayklx6k4egjyj",
"parentId": "cmisc088x02op5iddvawe3r7z",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150183763A1;0711;1715554\",\"rsmi\":\"Cc1ccc(C)[n:1]1-[c:2]1[n:3][n:4](-[c:5]2[cH:6][cH:7][cH:8][cH:9][cH:10]2)[c:11]([I:12])[cH:13]1>CCN(CC)CC.CCO.O.Cl.NO>[NH2:1][c:2]1[n:3][n:4](-[c:5]2[cH:6][cH:7][cH:8][cH:9][cH:10]2)[c:11]([I:12])[cH:13]1\"}",
"molecule": {
"id": "vzdf9jxe256ayklx6k4egjyj",
"inchikey": "DDMHKKCOMUSKRE-UHFFFAOYSA-N",
"smiles": "Nc1cc(I)n(-c2ccccc2)n1"
},
"children": [
{
"id": "cmisc088x02ot5iddfnlqh6ce",
"routeId": "cmisc088w02om5idder9jmp4x",
"moleculeId": "w17flhsjck4o1u0i4pgf9ffn",
"parentId": "cmisc088x02or5iddfca8p5iy",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150183763A1;0708;1715553\",\"rsmi\":\"I[I:18].[CH3:1][c:2]1[cH:3][cH:4][c:5]([CH3:6])[n:7]1-[c:8]1[n:9][n:10](-[c:11]2[cH:12][cH:13][cH:14][cH:15][cH:16]2)[cH:17][cH:19]1>C1CCOC1.O.O=S(O)O.[Li]CCCC.[Na+]>[CH3:1][c:2]1[cH:3][cH:4][c:5]([CH3:6])[n:7]1-[c:8]1[n:9][n:10](-[c:11]2[cH:12][cH:13][cH:14][cH:15][cH:16]2)[c:17]([I:18])[cH:19]1\"}",
"molecule": {
"id": "w17flhsjck4o1u0i4pgf9ffn",
"inchikey": "OGRDYJYNFFDNJA-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C)n1-c1cc(I)n(-c2ccccc2)n1"
},
"children": [
{
"id": "cmisc088x02ou5iddb2wmjsbi",
"routeId": "cmisc088w02om5idder9jmp4x",
"moleculeId": "pynjv7puap1kmlyqfp4acqal",
"parentId": "cmisc088x02ot5iddfnlqh6ce",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150183763A1;0705;1715552\",\"rsmi\":\"O=[C:2]([CH3:1])[CH2:3][CH2:4][C:5](=O)[CH3:6].[NH2:7][c:8]1[n:9][n:10](-[c:11]2[cH:12][cH:13][cH:14][cH:15][cH:16]2)[cH:17][cH:18]1>CC(=O)O>[CH3:1][c:2]1[cH:3][cH:4][c:5]([CH3:6])[n:7]1-[c:8]1[n:9][n:10](-[c:11]2[cH:12][cH:13][cH:14][cH:15][cH:16]2)[cH:17][cH:18]1\"}",
"molecule": {
"id": "pynjv7puap1kmlyqfp4acqal",
"inchikey": "AXERCXZFJKVWEZ-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C)n1-c1ccn(-c2ccccc2)n1"
},
"children": [
{
"id": "cmisc088y02ow5idd9ngyjzst",
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"parentId": "cmisc088x02ou5iddb2wmjsbi",
"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
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"inchikey": "OJVAMHKKJGICOG-UHFFFAOYSA-N",
"smiles": "CC(=O)CCC(C)=O"
},
"children": []
},
{
"id": "cmisc088y02ox5iddh7mtuhk2",
"routeId": "cmisc088w02om5idder9jmp4x",
"moleculeId": "qpmpytdai0ojcka3956fu4z1",
"parentId": "cmisc088x02ou5iddb2wmjsbi",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qpmpytdai0ojcka3956fu4z1",
"inchikey": "BQQFSUKXGGGGLV-UHFFFAOYSA-N",
"smiles": "Nc1ccn(-c2ccccc2)n1"
},
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}
]
},
{
"id": "cmisc088y02ov5iddamggdifh",
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"parentId": "cmisc088x02ot5iddfnlqh6ce",
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"metadata": null,
"molecule": {
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"inchikey": "PNDPGZBMCMUPRI-UHFFFAOYSA-N",
"smiles": "II"
},
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}
]
}
]
},
{
"id": "cmisc088x02os5idd2s8ugyo3",
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"molecule": {
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"inchikey": "UWDFWVLAHRQSKK-UHFFFAOYSA-N",
"smiles": "OB(O)c1cccc(OC(F)(F)F)c1"
},
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}
]
}
]
}
}