Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cccc(Cn2nc(C)c3c(NC(=O)c4cnc5cc(OCC(O)CO)ccn45)cccc32)n1
InChiKey
GSZCBMFOSHKWOI-UHFFFAOYSA-N
Route Content Hash
4d4202cf79db907ddc3bddedc34a92da95b0b686b7bd6654ef3a81efec59ae14
Route Signature
d91bcc0c1902d47d6fd87678da8e2e91eb956d1bb434a5a0d839ece250604f98
Synthesis route with 4 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07xy01ih5iddrv2o6drd",
"signature": "d91bcc0c1902d47d6fd87678da8e2e91eb956d1bb434a5a0d839ece250604f98",
"contentHash": "4d4202cf79db907ddc3bddedc34a92da95b0b686b7bd6654ef3a81efec59ae14",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc07xx01ig5iddja672p30",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-02501",
"moleculeId": "xk5yctk4kcn6akzktqon48mb",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "xk5yctk4kcn6akzktqon48mb",
"inchikey": "GSZCBMFOSHKWOI-UHFFFAOYSA-N",
"smiles": "Cc1cccc(Cn2nc(C)c3c(NC(=O)c4cnc5cc(OCC(O)CO)ccn45)cccc32)n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07xy01ii5iddbzrtiavf",
"routeId": "cmisc07xy01ih5iddrv2o6drd",
"moleculeId": "xk5yctk4kcn6akzktqon48mb",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09174981B2;0687;1686374\",\"rsmi\":\"CC1(C)[O:26][CH:25]([CH2:24][O:23][c:22]2[cH:21][c:20]3[n:19][cH:18][c:17]([C:15]([NH:14][c:13]4[c:12]5[c:10]([CH3:11])[n:9][n:8]([CH2:7][c:6]6[cH:5][cH:4][cH:3][c:2]([CH3:1])[n:36]6)[c:35]5[cH:34][cH:33][cH:32]4)=[O:16])[n:31]3[cH:30][cH:29]2)[CH2:27][O:28]1>O.O=C(O)C(F)(F)F>[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]([CH2:7][n:8]2[n:9][c:10]([CH3:11])[c:12]3[c:13]([NH:14][C:15](=[O:16])[c:17]4[cH:18][n:19][c:20]5[cH:21][c:22]([O:23][CH2:24][CH:25]([OH:26])[CH2:27][OH:28])[cH:29][cH:30][n:31]45)[cH:32][cH:33][cH:34][c:35]23)[n:36]1\"}",
"molecule": {
"id": "xk5yctk4kcn6akzktqon48mb",
"inchikey": "GSZCBMFOSHKWOI-UHFFFAOYSA-N",
"smiles": "Cc1cccc(Cn2nc(C)c3c(NC(=O)c4cnc5cc(OCC(O)CO)ccn45)cccc32)n1"
},
"children": [
{
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"moleculeId": "mxe8fk05i1p1h6sz04aly5xk",
"parentId": "cmisc07xy01ii5iddbzrtiavf",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09174981B2;0686;1686373\",\"rsmi\":\"O[C:15](=[O:16])[c:17]1[cH:18][n:19][c:20]2[cH:21][c:22]([O:23][CH2:24][CH:25]3[CH2:26][O:27][C:28]([CH3:29])([CH3:30])[O:31]3)[cH:32][cH:33][n:34]12.[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]([CH2:7][n:8]2[n:9][c:10]([CH3:11])[c:12]3[c:13]([NH2:14])[cH:35][cH:36][cH:37][c:38]23)[n:39]1>CCN(C(C)C)C(C)C.CN(C)C=O.ClCCl.O=C(Cl)C(=O)Cl>[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]([CH2:7][n:8]2[n:9][c:10]([CH3:11])[c:12]3[c:13]([NH:14][C:15](=[O:16])[c:17]4[cH:18][n:19][c:20]5[cH:21][c:22]([O:23][CH2:24][CH:25]6[CH2:26][O:27][C:28]([CH3:29])([CH3:30])[O:31]6)[cH:32][cH:33][n:34]45)[cH:35][cH:36][cH:37][c:38]23)[n:39]1\"}",
"molecule": {
"id": "mxe8fk05i1p1h6sz04aly5xk",
"inchikey": "JGKIVFKUQIXCRI-UHFFFAOYSA-N",
"smiles": "Cc1cccc(Cn2nc(C)c3c(NC(=O)c4cnc5cc(OCC6COC(C)(C)O6)ccn45)cccc32)n1"
},
"children": [
{
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"routeId": "cmisc07xy01ih5iddrv2o6drd",
"moleculeId": "py88nfq7dg6lul6c4x59n7bg",
"parentId": "cmisc07xz01ij5iddf2i8o6sa",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09174981B2;0685;1686372\",\"rsmi\":\"CC[O:17][C:15]([c:14]1[cH:13][n:12][c:11]2[cH:10][c:9]([O:8][CH2:7][CH:6]3[CH2:5][O:4][C:2]([CH3:1])([CH3:3])[O:21]3)[cH:20][cH:19][n:18]21)=[O:16]>C1CCOC1.CCO.ClCCl.O.O.O.[Li+].O>[CH3:1][C:2]1([CH3:3])[O:4][CH2:5][CH:6]([CH2:7][O:8][c:9]2[cH:10][c:11]3[n:12][cH:13][c:14]([C:15](=[O:16])[OH:17])[n:18]3[cH:19][cH:20]2)[O:21]1\"}",
"molecule": {
"id": "py88nfq7dg6lul6c4x59n7bg",
"inchikey": "NYWKLBBPHXZAAE-UHFFFAOYSA-N",
"smiles": "CC1(C)OCC(COc2ccn3c(C(=O)O)cnc3c2)O1"
},
"children": [
{
"id": "cmisc07xz01im5idd9fazg2e7",
"routeId": "cmisc07xy01ih5iddrv2o6drd",
"moleculeId": "kzmmsh7tm3nggnstzsggrcg7",
"parentId": "cmisc07xz01ik5idd1pldg1s0",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09174981B2;0684;1686371\",\"rsmi\":\"O=[CH:7][CH:6](Cl)[C:4]([O:3][CH2:2][CH3:1])=[O:5].[NH2:8][c:9]1[cH:10][c:11]([O:12][CH2:13][CH:14]2[CH2:15][O:16][C:17]([CH3:18])([CH3:19])[O:20]2)[cH:21][cH:22][n:23]1>CCO.CCOC(C)=O.O=C(O)O.[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][n:8][c:9]2[cH:10][c:11]([O:12][CH2:13][CH:14]3[CH2:15][O:16][C:17]([CH3:18])([CH3:19])[O:20]3)[cH:21][cH:22][n:23]12\"}",
"molecule": {
"id": "kzmmsh7tm3nggnstzsggrcg7",
"inchikey": "RGILLICMLOJOGQ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cnc2cc(OCC3COC(C)(C)O3)ccn12"
},
"children": [
{
"id": "cmisc07xz01io5iddjawzwa0a",
"routeId": "cmisc07xy01ih5iddrv2o6drd",
"moleculeId": "abuc9y7iqg2ohw20o354f0cd",
"parentId": "cmisc07xz01im5idd9fazg2e7",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "OXYIHRSZXWMHPH-UHFFFAOYSA-N",
"smiles": "CC1(C)OCC(COc2ccnc(N)c2)O1"
},
"children": []
},
{
"id": "cmisc07xz01ip5idd9r1f4lv6",
"routeId": "cmisc07xy01ih5iddrv2o6drd",
"moleculeId": "fx3ljwdg7fhr7pxgaftxd4g5",
"parentId": "cmisc07xz01im5idd9fazg2e7",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "DWXKSCKBUSAOKS-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(Cl)C=O"
},
"children": []
}
]
}
]
},
{
"id": "cmisc07xz01il5iddms05mzjh",
"routeId": "cmisc07xy01ih5iddrv2o6drd",
"moleculeId": "zkwwyeru2v85fqo9u9oe3u3w",
"parentId": "cmisc07xz01ij5iddf2i8o6sa",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09174981B2;0734;1686401\",\"rsmi\":\"O=[N+:18]([O-])[c:17]1[c:12]2[c:10]([CH3:11])[n:9][n:8]([CH2:7][c:6]3[cH:5][cH:4][cH:3][c:2]([CH3:1])[n:19]3)[c:13]2[cH:14][cH:15][cH:16]1>CCO.O[Pd]O>[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]([CH2:7][n:8]2[n:9][c:10]([CH3:11])[c:12]3[c:13]2[cH:14][cH:15][cH:16][c:17]3[NH2:18])[n:19]1\"}",
"molecule": {
"id": "zkwwyeru2v85fqo9u9oe3u3w",
"inchikey": "FPEYDBWXOQJGJH-UHFFFAOYSA-N",
"smiles": "Cc1cccc(Cn2nc(C)c3c(N)cccc32)n1"
},
"children": [
{
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"parentId": "cmisc07xz01il5iddms05mzjh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "rsodc9h5759p7y3i5lnfq4b0",
"inchikey": "LTULZFCVAWXEKT-UHFFFAOYSA-N",
"smiles": "Cc1cccc(Cn2nc(C)c3c([N+](=O)[O-])cccc32)n1"
},
"children": []
}
]
}
]
}
]
}
}