Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc2nc(-c3ccc(C)c(NC(=O)C(C)(C)C)c3)c(-c3ccc(F)cc3)n2n1
InChiKey
QWOSAIAOBDQWJZ-UHFFFAOYSA-N
Route Content Hash
353092bb98ee0b36a92cc23f3b2ac7ba8bf7baaf7a1a4ebb3fa7f50e01215204
Route Signature
026dbd32372374fc4a984cb8b96f14eb9923d6d9cb8d7d0670bc08a1ab66240b
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": "cmisc00ov041q19ddf562dl10",
"signature": "026dbd32372374fc4a984cb8b96f14eb9923d6d9cb8d7d0670bc08a1ab66240b",
"contentHash": "353092bb98ee0b36a92cc23f3b2ac7ba8bf7baaf7a1a4ebb3fa7f50e01215204",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0dce02t4a8dd48gijnqz",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-00416",
"moleculeId": "bjsdtoc54iab0hcegqju6xvv",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "bjsdtoc54iab0hcegqju6xvv",
"inchikey": "QWOSAIAOBDQWJZ-UHFFFAOYSA-N",
"smiles": "COc1ccc2nc(-c3ccc(C)c(NC(=O)C(C)(C)C)c3)c(-c3ccc(F)cc3)n2n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisc00ow041r19ddj8ako4d1",
"routeId": "cmisc00ov041q19ddf562dl10",
"moleculeId": "bjsdtoc54iab0hcegqju6xvv",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08871767B2;0301;1530991\",\"rsmi\":\"Cl[C:13](=[O:14])[C:15]([CH3:16])([CH3:17])[CH3:18].[CH3:1][O:2][c:3]1[n:4][n:5]2[c:6]([n:7][c:8](-[c:9]3[cH:10][c:11]([NH2:12])[c:19]([CH3:20])[cH:21][cH:22]3)[c:23]2-[c:24]2[cH:25][cH:26][c:27]([F:28])[cH:29][cH:30]2)[cH:31][cH:32]1>CC#N.c1ccncc1>[CH3:1][O:2][c:3]1[n:4][n:5]2[c:6]([n:7][c:8](-[c:9]3[cH:10][c:11]([NH:12][C:13](=[O:14])[C:15]([CH3:16])([CH3:17])[CH3:18])[c:19]([CH3:20])[cH:21][cH:22]3)[c:23]2-[c:24]2[cH:25][cH:26][c:27]([F:28])[cH:29][cH:30]2)[cH:31][cH:32]1\"}",
"molecule": {
"id": "bjsdtoc54iab0hcegqju6xvv",
"inchikey": "QWOSAIAOBDQWJZ-UHFFFAOYSA-N",
"smiles": "COc1ccc2nc(-c3ccc(C)c(NC(=O)C(C)(C)C)c3)c(-c3ccc(F)cc3)n2n1"
},
"children": [
{
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"moleculeId": "mwe3cq61ray7h5shepn0jqnu",
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"isLeaf": true,
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"template": null,
"metadata": null,
"molecule": {
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"inchikey": "JVSFQJZRHXAUGT-UHFFFAOYSA-N",
"smiles": "CC(C)(C)C(=O)Cl"
},
"children": []
},
{
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"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08871767B2;0299;1530990\",\"rsmi\":\"O=[N+:12]([O-])[c:11]1[cH:10][c:9](-[c:8]2[n:7][c:6]3[n:5]([n:4][c:3]([O:2][CH3:1])[cH:26][cH:25]3)[c:17]2-[c:18]2[cH:19][cH:20][c:21]([F:22])[cH:23][cH:24]2)[cH:16][cH:15][c:13]1[CH3:14]>CC(=O)O.CCO.O.[Fe]>[CH3:1][O:2][c:3]1[n:4][n:5]2[c:6]([n:7][c:8](-[c:9]3[cH:10][c:11]([NH2:12])[c:13]([CH3:14])[cH:15][cH:16]3)[c:17]2-[c:18]2[cH:19][cH:20][c:21]([F:22])[cH:23][cH:24]2)[cH:25][cH:26]1\"}",
"molecule": {
"id": "cjbvbhwiwcjopddk51vinufg",
"inchikey": "WBWRJUWHCZBXCQ-UHFFFAOYSA-N",
"smiles": "COc1ccc2nc(-c3ccc(C)c(N)c3)c(-c3ccc(F)cc3)n2n1"
},
"children": [
{
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"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08871767B2;0297;1530989\",\"rsmi\":\"Br[c:19]1[n:5]2[n:4][c:3]([O:2][CH3:1])[cH:28][cH:27][c:6]2[n:7][c:8]1-[c:9]1[cH:10][c:11]([N+:12](=[O:13])[O-:14])[c:15]([CH3:16])[cH:17][cH:18]1.OB(O)[c:20]1[cH:21][cH:22][c:23]([F:24])[cH:25][cH:26]1>CC(C)O.O.O=C(O)O.[Na+].[Na+]>[CH3:1][O:2][c:3]1[n:4][n:5]2[c:6]([n:7][c:8](-[c:9]3[cH:10][c:11]([N+:12](=[O:13])[O-:14])[c:15]([CH3:16])[cH:17][cH:18]3)[c:19]2-[c:20]2[cH:21][cH:22][c:23]([F:24])[cH:25][cH:26]2)[cH:27][cH:28]1\"}",
"molecule": {
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"inchikey": "PEAFVUWTWDNEGC-UHFFFAOYSA-N",
"smiles": "COc1ccc2nc(-c3ccc(C)c([N+](=O)[O-])c3)c(-c3ccc(F)cc3)n2n1"
},
"children": [
{
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"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08871767B2;0295;1530988\",\"rsmi\":\"O=C1CCC(=O)N1[Br:20].[CH3:1][O:2][c:3]1[n:4][n:5]2[c:6]([n:7][c:8](-[c:9]3[cH:10][c:11]([N+:12](=[O:13])[O-:14])[c:15]([CH3:16])[cH:17][cH:18]3)[cH:19]2)[cH:21][cH:22]1>CC#N.O.O=C(O)O.[Na+]>[CH3:1][O:2][c:3]1[n:4][n:5]2[c:6]([n:7][c:8](-[c:9]3[cH:10][c:11]([N+:12](=[O:13])[O-:14])[c:15]([CH3:16])[cH:17][cH:18]3)[c:19]2[Br:20])[cH:21][cH:22]1\"}",
"molecule": {
"id": "ff2z6u0bygvxaei5105k274u",
"inchikey": "YRUVOBIOAYSROQ-UHFFFAOYSA-N",
"smiles": "COc1ccc2nc(-c3ccc(C)c([N+](=O)[O-])c3)c(Br)n2n1"
},
"children": [
{
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"metadata": "{\"ID\":\"US08871767B2;0281;1530981\",\"rsmi\":\"O=[C:7]([CH2:6]Br)[c:8]1[cH:9][c:10]([N+:11](=[O:12])[O-:13])[c:14]([CH3:15])[cH:16][cH:17]1.[CH3:1][O:2][c:3]1[n:4][n:5][c:19]([NH2:18])[cH:20][cH:21]1>CC#N>[CH3:1][O:2][c:3]1[n:4][n:5]2[cH:6][c:7](-[c:8]3[cH:9][c:10]([N+:11](=[O:12])[O-:13])[c:14]([CH3:15])[cH:16][cH:17]3)[n:18][c:19]2[cH:20][cH:21]1\"}",
"molecule": {
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"inchikey": "MBXXVUNNIXLPEY-UHFFFAOYSA-N",
"smiles": "COc1ccc2nc(-c3ccc(C)c([N+](=O)[O-])c3)cn2n1"
},
"children": [
{
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"smiles": "COc1ccc(=N)[nH]n1"
},
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},
{
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"metadata": "{\"ID\":\"US08871767B2;0418;1531037\",\"rsmi\":\"Br[Br:12].[CH3:1][c:2]1[c:3]([N+:4](=[O:5])[O-:6])[cH:7][c:8]([C:9](=[O:10])[CH3:11])[cH:13][cH:14]1>ClCCl>[CH3:1][c:2]1[c:3]([N+:4](=[O:5])[O-:6])[cH:7][c:8]([C:9](=[O:10])[CH2:11][Br:12])[cH:13][cH:14]1\"}",
"molecule": {
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"smiles": "Cc1ccc(C(=O)CBr)cc1[N+](=O)[O-]"
},
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{
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{
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{
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}
]
}
}