Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
c1ccc(-c2cc3cc(-c4ccncn4)c(-c4ccco4)nc3[nH]2)cc1
InChiKey
GMOSJDXQORTJOO-UHFFFAOYSA-N
Route Content Hash
ab83f3d89e6561af9f86ef2f834c8fa78d86a2d0305c76207ae4a4ec352fb776
Route Signature
7087845fe4fd640e24972f0b2dc08d520711eaf315ecd6fed3aaaf24710d3c28
Synthesis route with 7 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0b5604u87qdda0jpi992",
"signature": "7087845fe4fd640e24972f0b2dc08d520711eaf315ecd6fed3aaaf24710d3c28",
"contentHash": "ab83f3d89e6561af9f86ef2f834c8fa78d86a2d0305c76207ae4a4ec352fb776",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0b5604u77qddl9z4qpao",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00015",
"moleculeId": "mxldn55ts3fw89080hg8cof9",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "mxldn55ts3fw89080hg8cof9",
"inchikey": "GMOSJDXQORTJOO-UHFFFAOYSA-N",
"smiles": "c1ccc(-c2cc3cc(-c4ccncn4)c(-c4ccco4)nc3[nH]2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0b5604u97qddpu7j1783",
"routeId": "cmisc0b5604u87qdda0jpi992",
"moleculeId": "mxldn55ts3fw89080hg8cof9",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090023763A1;0480;657450\",\"rsmi\":\"[cH:1]1[cH:2][cH:3][c:4]([C:5]#[C:6][c:7]2[cH:8][c:9](-[c:10]3[n:11][cH:12][n:13][cH:14][cH:15]3)[c:16](-[c:17]3[cH:18][cH:19][cH:20][o:21]3)[n:22][c:23]2[NH2:24])[cH:25][cH:26]1>CC(C)(C)O.CN1CCCC1=O.O.[K+]>[cH:1]1[cH:2][cH:3][c:4](-[c:5]2[cH:6][c:7]3[cH:8][c:9](-[c:10]4[n:11][cH:12][n:13][cH:14][cH:15]4)[c:16](-[c:17]4[cH:18][cH:19][cH:20][o:21]4)[n:22][c:23]3[nH:24]2)[cH:25][cH:26]1\"}",
"molecule": {
"id": "mxldn55ts3fw89080hg8cof9",
"inchikey": "GMOSJDXQORTJOO-UHFFFAOYSA-N",
"smiles": "c1ccc(-c2cc3cc(-c4ccncn4)c(-c4ccco4)nc3[nH]2)cc1"
},
"children": [
{
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"moleculeId": "wfzfums9plleb008ornbsszt",
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"template": null,
"metadata": "{\"ID\":\"US20090023763A1;0294;657401\",\"rsmi\":\"Br[c:18]1[c:2]([NH2:1])[n:3][c:4](-[c:5]2[cH:6][cH:7][cH:8][o:9]2)[c:10](-[c:11]2[n:12][cH:13][n:14][cH:15][cH:16]2)[cH:17]1.[CH:19]#[C:20][c:21]1[cH:22][cH:23][cH:24][cH:25][cH:26]1>C1CCOC1.CCN(CC)CC.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.O.[Cu]I>[NH2:1][c:2]1[n:3][c:4](-[c:5]2[cH:6][cH:7][cH:8][o:9]2)[c:10](-[c:11]2[n:12][cH:13][n:14][cH:15][cH:16]2)[cH:17][c:18]1[C:19]#[C:20][c:21]1[cH:22][cH:23][cH:24][cH:25][cH:26]1\"}",
"molecule": {
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"inchikey": "IECLUNHLAHRITK-UHFFFAOYSA-N",
"smiles": "Nc1nc(-c2ccco2)c(-c2ccncn2)cc1C#Cc1ccccc1"
},
"children": [
{
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"moleculeId": "wcz98lq2yc09vmcmu7c02nvb",
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"molecule": {
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"smiles": "C#Cc1ccccc1"
},
"children": []
},
{
"id": "cmisc0b5704uc7qddj3yv77s0",
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"template": null,
"metadata": "{\"ID\":\"US20090023763A1;0286;657399\",\"rsmi\":\"O=C1CCC(=O)N1[Br:19].[NH2:1][c:2]1[n:3][c:4](-[c:5]2[cH:6][cH:7][cH:8][o:9]2)[c:10](-[c:11]2[n:12][cH:13][n:14][cH:15][cH:16]2)[cH:17][cH:18]1>CS(C)=O.O>[NH2:1][c:2]1[n:3][c:4](-[c:5]2[cH:6][cH:7][cH:8][o:9]2)[c:10](-[c:11]2[n:12][cH:13][n:14][cH:15][cH:16]2)[cH:17][c:18]1[Br:19]\"}",
"molecule": {
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"inchikey": "JGADJJZAXIBPDI-UHFFFAOYSA-N",
"smiles": "Nc1nc(-c2ccco2)c(-c2ccncn2)cc1Br"
},
"children": [
{
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"metadata": "{\"ID\":\"US20090023763A1;0282;657398\",\"rsmi\":\"O=C(O)[c:18]1[c:2]([NH2:1])[n:3][c:4](-[c:5]2[cH:6][cH:7][cH:8][o:9]2)[c:10](-[c:11]2[n:12][cH:13][n:14][cH:15][cH:16]2)[cH:17]1>CCOCC.[Cu].c1ccc2ncccc2c1>[NH2:1][c:2]1[n:3][c:4](-[c:5]2[cH:6][cH:7][cH:8][o:9]2)[c:10](-[c:11]2[n:12][cH:13][n:14][cH:15][cH:16]2)[cH:17][cH:18]1\"}",
"molecule": {
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"inchikey": "KHOBIMMEBWRRDE-UHFFFAOYSA-N",
"smiles": "Nc1ccc(-c2ccncn2)c(-c2ccco2)n1"
},
"children": [
{
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"isLeaf": false,
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"metadata": "{\"ID\":\"US20090023763A1;0190;657378\",\"rsmi\":\"N#[C:4][c:3]1[c:2]([NH2:1])[n:21][c:15](-[c:16]2[cH:17][cH:18][cH:19][o:20]2)[c:8](-[c:9]2[n:10][cH:11][n:12][cH:13][cH:14]2)[cH:7]1.OCC[OH:6].[OH2:5]>Cl.[K+]>[NH2:1][c:2]1[c:3]([C:4](=[O:5])[OH:6])[cH:7][c:8](-[c:9]2[n:10][cH:11][n:12][cH:13][cH:14]2)[c:15](-[c:16]2[cH:17][cH:18][cH:19][o:20]2)[n:21]1\"}",
"molecule": {
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"inchikey": "OBWNVVYNNFZHJS-UHFFFAOYSA-N",
"smiles": "Nc1nc(-c2ccco2)c(-c2ccncn2)cc1C(=O)O"
},
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{
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"metadata": "{\"ID\":\"US20090023763A1;0186;657377\",\"rsmi\":\"Cl[c:4]1[c:3]([C:2]#[N:1])[cH:20][c:13](-[c:14]2[n:15][cH:16][n:17][cH:18][cH:19]2)[c:7](-[c:8]2[cH:9][cH:10][cH:11][o:12]2)[n:6]1.[NH3:5]>CCO>[N:1]#[C:2][c:3]1[c:4]([NH2:5])[n:6][c:7](-[c:8]2[cH:9][cH:10][cH:11][o:12]2)[c:13](-[c:14]2[n:15][cH:16][n:17][cH:18][cH:19]2)[cH:20]1\"}",
"molecule": {
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"inchikey": "PHMOIECSADXENL-UHFFFAOYSA-N",
"smiles": "N#Cc1cc(-c2ccncn2)c(-c2ccco2)nc1N"
},
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{
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"metadata": "{\"ID\":\"US20090023763A1;0182;657376\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:5].O=[c:4]1[c:3]([C:2]#[N:1])[cH:20][c:13](-[c:14]2[n:15][cH:16][n:17][cH:18][cH:19]2)[c:7](-[c:8]2[cH:9][cH:10][cH:11][o:12]2)[nH:6]1>>[N:1]#[C:2][c:3]1[c:4]([Cl:5])[n:6][c:7](-[c:8]2[cH:9][cH:10][cH:11][o:12]2)[c:13](-[c:14]2[n:15][cH:16][n:17][cH:18][cH:19]2)[cH:20]1\"}",
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{
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{
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{
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}
]
}
}