Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC1(C)CC2(CC2)Oc2c(C3CC3)cc(C#Cc3ccc(C(=O)O)c(F)c3)cc21
InChiKey
APJKXYNFLYDWJW-UHFFFAOYSA-N
Route Content Hash
1d444df1057bc4fe07982c942c7797e17e006806a7ef66e6f01f5a0d189fc821
Route Signature
d7f04078db4f3f1fda236e3ea1e0692828f7a5fcf50c2da0304155d3739eb54f
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0alk02m57qdd9xz180j4",
"signature": "d7f04078db4f3f1fda236e3ea1e0692828f7a5fcf50c2da0304155d3739eb54f",
"contentHash": "1d444df1057bc4fe07982c942c7797e17e006806a7ef66e6f01f5a0d189fc821",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0alk02m47qddtth1nzd8",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-01008",
"moleculeId": "anxdnr27bwv4h5fc2kc1hhd6",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "anxdnr27bwv4h5fc2kc1hhd6",
"inchikey": "APJKXYNFLYDWJW-UHFFFAOYSA-N",
"smiles": "CC1(C)CC2(CC2)Oc2c(C3CC3)cc(C#Cc3ccc(C(=O)O)c(F)c3)cc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0all02m67qddo6pywx9m",
"routeId": "cmisc0alk02m57qdd9xz180j4",
"moleculeId": "anxdnr27bwv4h5fc2kc1hhd6",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06855512B2;00714;673297\",\"rsmi\":\"C[O:22][C:20]([c:19]1[c:17]([F:18])[cH:16][c:15]([C:14]#[C:13][c:12]2[cH:11][c:10]3[c:9]([c:26]([CH:27]4[CH2:28][CH2:29]4)[cH:25]2)[O:8][C:5]2([CH2:4][C:2]3([CH3:1])[CH3:3])[CH2:6][CH2:7]2)[cH:24][cH:23]1)=[O:21]>CC#N.CO.O.[Na+].O>[CH3:1][C:2]1([CH3:3])[CH2:4][C:5]2([CH2:6][CH2:7]2)[O:8][c:9]2[c:10]1[cH:11][c:12]([C:13]#[C:14][c:15]1[cH:16][c:17]([F:18])[c:19]([C:20](=[O:21])[OH:22])[cH:23][cH:24]1)[cH:25][c:26]2[CH:27]1[CH2:28][CH2:29]1\"}",
"molecule": {
"id": "anxdnr27bwv4h5fc2kc1hhd6",
"inchikey": "APJKXYNFLYDWJW-UHFFFAOYSA-N",
"smiles": "CC1(C)CC2(CC2)Oc2c(C3CC3)cc(C#Cc3ccc(C(=O)O)c(F)c3)cc21"
},
"children": [
{
"id": "cmisc0all02m77qddu6l0x36z",
"routeId": "cmisc0alk02m57qdd9xz180j4",
"moleculeId": "gngnhdkt35t42x99zfc6liyw",
"parentId": "cmisc0all02m67qddo6pywx9m",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06855512B2;00711;673296\",\"rsmi\":\"I[c:9]1[cH:8][c:6]([F:7])[c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:30][cH:29]1.[CH:10]#[C:11][c:12]1[cH:13][c:14]2[c:15]([c:24]([CH:25]3[CH2:26][CH2:27]3)[cH:28]1)[O:16][C:17]1([CH2:18][CH2:19]1)[CH2:20][C:21]2([CH3:22])[CH3:23]>C1CCOC1.CCCCCC.CCN(CC)CC.CCOC(C)=O.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.[Cu]I>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([F:7])[cH:8][c:9]([C:10]#[C:11][c:12]2[cH:13][c:14]3[c:15]([c:24]([CH:25]4[CH2:26][CH2:27]4)[cH:28]2)[O:16][C:17]2([CH2:18][CH2:19]2)[CH2:20][C:21]3([CH3:22])[CH3:23])[cH:29][cH:30]1\"}",
"molecule": {
"id": "gngnhdkt35t42x99zfc6liyw",
"inchikey": "CSIQFZXLEDQFBQ-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(C#Cc2cc(C3CC3)c3c(c2)C(C)(C)CC2(CC2)O3)cc1F"
},
"children": [
{
"id": "cmisc0all02m87qddre5jhrkg",
"routeId": "cmisc0alk02m57qdd9xz180j4",
"moleculeId": "om2d62u487hug20d6k6fov3e",
"parentId": "cmisc0all02m77qddu6l0x36z",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06855512B2;00690;673293\",\"rsmi\":\"C[Si](C)(C)[C:1]#[C:2][c:3]1[cH:4][c:5]2[c:6]([c:15]([CH:16]3[CH2:17][CH2:18]3)[cH:19]1)[O:7][C:8]1([CH2:9][CH2:10]1)[CH2:11][C:12]2([CH3:13])[CH3:14]>CCCCCC.CCOC(C)=O.CO.O=C(O)O.[K+].[K+]>[CH:1]#[C:2][c:3]1[cH:4][c:5]2[c:6]([c:15]([CH:16]3[CH2:17][CH2:18]3)[cH:19]1)[O:7][C:8]1([CH2:9][CH2:10]1)[CH2:11][C:12]2([CH3:13])[CH3:14]\"}",
"molecule": {
"id": "om2d62u487hug20d6k6fov3e",
"inchikey": "FYKUMCVXUUWHDN-UHFFFAOYSA-N",
"smiles": "C#Cc1cc(C2CC2)c2c(c1)C(C)(C)CC1(CC1)O2"
},
"children": [
{
"id": "cmisc0all02ma7qddvpdqcw26",
"routeId": "cmisc0alk02m57qdd9xz180j4",
"moleculeId": "d3lqb9ybe1uri5mo3305227h",
"parentId": "cmisc0all02m87qddre5jhrkg",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06855512B2;00687;673292\",\"rsmi\":\"Br[c:12]1[cH:11][c:10]2[c:9]([c:20]([CH:21]3[CH2:22][CH2:23]3)[cH:19]1)[O:8][C:5]1([CH2:4][C:2]2([CH3:1])[CH3:3])[CH2:6][CH2:7]1.[CH:13]#[C:14][Si:15]([CH3:16])([CH3:17])[CH3:18]>C1CCOC1.CCCCCC.CCN(CC)CC.CCOC(C)=O.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.[Cu]I>[CH3:1][C:2]1([CH3:3])[CH2:4][C:5]2([CH2:6][CH2:7]2)[O:8][c:9]2[c:10]1[cH:11][c:12]([C:13]#[C:14][Si:15]([CH3:16])([CH3:17])[CH3:18])[cH:19][c:20]2[CH:21]1[CH2:22][CH2:23]1\"}",
"molecule": {
"id": "d3lqb9ybe1uri5mo3305227h",
"inchikey": "ILLJGXWZMTYTFE-UHFFFAOYSA-N",
"smiles": "CC1(C)CC2(CC2)Oc2c(C3CC3)cc(C#C[Si](C)(C)C)cc21"
},
"children": [
{
"id": "cmisc0alm02mb7qdd23ek8pqy",
"routeId": "cmisc0alk02m57qdd9xz180j4",
"moleculeId": "cssxldth70rl6oepzax0zncs",
"parentId": "cmisc0all02ma7qddvpdqcw26",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "cssxldth70rl6oepzax0zncs",
"inchikey": "CWMFRHBXRUITQE-UHFFFAOYSA-N",
"smiles": "C#C[Si](C)(C)C"
},
"children": []
},
{
"id": "cmisc0alm02mc7qddfe9w348b",
"routeId": "cmisc0alk02m57qdd9xz180j4",
"moleculeId": "f0t69o1k3zat8re5o4oz6070",
"parentId": "cmisc0all02ma7qddvpdqcw26",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06855512B2;00684;673291\",\"rsmi\":\"[CH3:1][C:2]1([CH3:3])[CH2:4][C:5]2([CH2:6][CH2:7]2)[O:8][c:9]2[c:10]1[cH:11][c:12]([Br:13])[cH:14][c:15]2[CH:16]=[CH2:18].[N-]=[N+]=[CH2:17]>CC(=O)O.CC(=O)O.CCCCCC.CCOCC.[Pd+2]>[CH3:1][C:2]1([CH3:3])[CH2:4][C:5]2([CH2:6][CH2:7]2)[O:8][c:9]2[c:10]1[cH:11][c:12]([Br:13])[cH:14][c:15]2[CH:16]1[CH2:17][CH2:18]1\"}",
"molecule": {
"id": "f0t69o1k3zat8re5o4oz6070",
"inchikey": "WMFWCNYKBAYFGA-UHFFFAOYSA-N",
"smiles": "CC1(C)CC2(CC2)Oc2c(C3CC3)cc(Br)cc21"
},
"children": [
{
"id": "cmisc0alm02md7qddzw8fucmc",
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"moleculeId": "hgpzibpmcyc2pyf3i4ouxlcg",
"parentId": "cmisc0alm02mc7qddfe9w348b",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hgpzibpmcyc2pyf3i4ouxlcg",
"inchikey": "UDSLVHBDCYYVPM-UHFFFAOYSA-N",
"smiles": "C=Cc1cc(Br)cc2c1OC1(CC1)CC2(C)C"
},
"children": []
},
{
"id": "cmisc0alm02me7qdd1p0yvvxe",
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"reactionHash": null,
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"metadata": null,
"molecule": {
"id": "bxiphxhj0814mnc1g1rsykwc",
"inchikey": "YXHKONLOYHBTNS-UHFFFAOYSA-N",
"smiles": "C=[N+]=[N-]"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisc0all02m97qdd4qgysoyo",
"routeId": "cmisc0alk02m57qdd9xz180j4",
"moleculeId": "k6ij18gztrfymoaus7i3pnfh",
"parentId": "cmisc0all02m77qddu6l0x36z",
"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
"id": "k6ij18gztrfymoaus7i3pnfh",
"inchikey": "SCHHLHKOJRWALP-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(I)cc1F"
},
"children": []
}
]
}
]
}
}