Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1ccc2c(=O)n([C@H](C)CN3CC(O)C3)ccc2c1NC(=O)Cc1ccc(C(F)(F)F)c(F)c1
InChiKey
GVNUVQYGCQUSSM-OAHLLOKOSA-N
Route Content Hash
5c33b5ae6eff613f947f7769e40519a275713149048c0a2636bc005e2a68d83b
Route Signature
1530edcd3fd6e1644b5ac5a7a0cf1ab8ada3cfc7256ba7157f143c0d4f91fa9c
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": "cmisc0awx03w57qddvx8rtk69",
"signature": "1530edcd3fd6e1644b5ac5a7a0cf1ab8ada3cfc7256ba7157f143c0d4f91fa9c",
"contentHash": "5c33b5ae6eff613f947f7769e40519a275713149048c0a2636bc005e2a68d83b",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0awx03w47qdd1gpwdggd",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00038",
"moleculeId": "i3v0xemoyna507ncgrnn15zr",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "i3v0xemoyna507ncgrnn15zr",
"inchikey": "GVNUVQYGCQUSSM-OAHLLOKOSA-N",
"smiles": "Cc1ccc2c(=O)n([C@H](C)CN3CC(O)C3)ccc2c1NC(=O)Cc1ccc(C(F)(F)F)c(F)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0awx03w67qdde6add4mp",
"routeId": "cmisc0awx03w57qddvx8rtk69",
"moleculeId": "i3v0xemoyna507ncgrnn15zr",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080287415A1;0703;634221\",\"rsmi\":\"CS(=O)(=O)O[CH2:11][C@H:9]([n:8]1[c:6](=[O:7])[c:5]2[cH:4][cH:3][c:2]([CH3:1])[c:20]([NH:21][C:22](=[O:23])[CH2:24][c:25]3[cH:26][c:27]([F:28])[c:29]([C:30]([F:31])([F:32])[F:33])[cH:34][cH:35]3)[c:19]2[cH:18][cH:17]1)[CH3:10].[NH:12]1[CH2:13][CH:14]([OH:15])[CH2:16]1>CCN(CC)CC.Cl.ClCCl>[CH3:1][c:2]1[cH:3][cH:4][c:5]2[c:6](=[O:7])[n:8]([C@H:9]([CH3:10])[CH2:11][N:12]3[CH2:13][CH:14]([OH:15])[CH2:16]3)[cH:17][cH:18][c:19]2[c:20]1[NH:21][C:22](=[O:23])[CH2:24][c:25]1[cH:26][c:27]([F:28])[c:29]([C:30]([F:31])([F:32])[F:33])[cH:34][cH:35]1\"}",
"molecule": {
"id": "i3v0xemoyna507ncgrnn15zr",
"inchikey": "GVNUVQYGCQUSSM-OAHLLOKOSA-N",
"smiles": "Cc1ccc2c(=O)n([C@H](C)CN3CC(O)C3)ccc2c1NC(=O)Cc1ccc(C(F)(F)F)c(F)c1"
},
"children": [
{
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"parentId": "cmisc0awx03w67qdde6add4mp",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080287415A1;0679;634213\",\"rsmi\":\"Cl[S:13]([CH3:14])(=[O:15])=[O:16].[CH3:1][c:2]1[cH:3][cH:4][c:5]2[c:6](=[O:7])[n:8]([C@H:9]([CH3:10])[CH2:11][OH:12])[cH:17][cH:18][c:19]2[c:20]1[NH:21][C:22](=[O:23])[CH2:24][c:25]1[cH:26][c:27]([F:28])[c:29]([C:30]([F:31])([F:32])[F:33])[cH:34][cH:35]1>CCN(CC)CC.CN(C)c1ccncc1.ClCCl>[CH3:1][c:2]1[cH:3][cH:4][c:5]2[c:6](=[O:7])[n:8]([C@H:9]([CH3:10])[CH2:11][O:12][S:13]([CH3:14])(=[O:15])=[O:16])[cH:17][cH:18][c:19]2[c:20]1[NH:21][C:22](=[O:23])[CH2:24][c:25]1[cH:26][c:27]([F:28])[c:29]([C:30]([F:31])([F:32])[F:33])[cH:34][cH:35]1\"}",
"molecule": {
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"inchikey": "OZNWSPXRSIWRAQ-CQSZACIVSA-N",
"smiles": "Cc1ccc2c(=O)n([C@H](C)COS(C)(=O)=O)ccc2c1NC(=O)Cc1ccc(C(F)(F)F)c(F)c1"
},
"children": [
{
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"molecule": {
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"smiles": "CS(=O)(=O)Cl"
},
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},
{
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"metadata": "{\"ID\":\"US20080287415A1;0600;634194\",\"rsmi\":\"CC(=O)[O:12][CH2:11][C@H:9]([n:8]1[c:6](=[O:7])[c:5]2[cH:4][cH:3][c:2]([CH3:1])[c:16]([NH:17][C:18](=[O:19])[CH2:20][c:21]3[cH:22][c:23]([F:24])[c:25]([C:26]([F:27])([F:28])[F:29])[cH:30][cH:31]3)[c:15]2[cH:14][cH:13]1)[CH3:10]>CO.O.O=C(O)O.[K+].[K+]>[CH3:1][c:2]1[cH:3][cH:4][c:5]2[c:6](=[O:7])[n:8]([C@H:9]([CH3:10])[CH2:11][OH:12])[cH:13][cH:14][c:15]2[c:16]1[NH:17][C:18](=[O:19])[CH2:20][c:21]1[cH:22][c:23]([F:24])[c:25]([C:26]([F:27])([F:28])[F:29])[cH:30][cH:31]1\"}",
"molecule": {
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"inchikey": "JECILOFRRYCNDH-CYBMUJFWSA-N",
"smiles": "Cc1ccc2c(=O)n([C@H](C)CO)ccc2c1NC(=O)Cc1ccc(C(F)(F)F)c(F)c1"
},
"children": [
{
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"reactionHash": null,
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"metadata": "{\"ID\":\"US20080287415A1;0598;634193\",\"rsmi\":\"O[C:14](=[O:15])[CH2:16][c:17]1[cH:18][c:19]([F:20])[c:21]([C:22]([F:23])([F:24])[F:25])[cH:26][cH:27]1.[CH3:1][C:2](=[O:3])[O:4][CH2:5][C@@H:6]([CH3:7])[n:8]1[cH:9][cH:10][c:11]2[c:12]([NH2:13])[c:28]([CH3:29])[cH:30][cH:31][c:32]2[c:33]1=[O:34]>CCN(C(C)C)C(C)C.CN(C)C(On1nnc2cccnc21)=[N+](C)C.CN(C)C=O.F[PH](F)(F)(F)(F)F>[CH3:1][C:2](=[O:3])[O:4][CH2:5][C@@H:6]([CH3:7])[n:8]1[cH:9][cH:10][c:11]2[c:12]([NH:13][C:14](=[O:15])[CH2:16][c:17]3[cH:18][c:19]([F:20])[c:21]([C:22]([F:23])([F:24])[F:25])[cH:26][cH:27]3)[c:28]([CH3:29])[cH:30][cH:31][c:32]2[c:33]1=[O:34]\"}",
"molecule": {
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"smiles": "CC(=O)OC[C@@H](C)n1ccc2c(NC(=O)Cc3ccc(C(F)(F)F)c(F)c3)c(C)ccc2c1=O"
},
"children": [
{
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"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080287415A1;0511;634163\",\"rsmi\":\"O=[N+:13]([O-])[c:12]1[c:11]2[cH:10][cH:9][n:8]([C@@H:6]([CH2:5][O:4][C:2]([CH3:1])=[O:3])[CH3:7])[c:19](=[O:20])[c:18]2[cH:17][cH:16][c:14]1[CH3:15]>CCO.O.Cl.[Fe].N>[CH3:1][C:2](=[O:3])[O:4][CH2:5][C@@H:6]([CH3:7])[n:8]1[cH:9][cH:10][c:11]2[c:12]([NH2:13])[c:14]([CH3:15])[cH:16][cH:17][c:18]2[c:19]1=[O:20]\"}",
"molecule": {
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"metadata": "{\"ID\":\"US20080287415A1;0508;634162\",\"rsmi\":\"CC(=O)O[C:2]([CH3:1])=[O:3].[OH:4][CH2:5][C@@H:6]([CH3:7])[n:8]1[cH:9][cH:10][c:11]2[c:12]([N+:13](=[O:14])[O-:15])[c:16]([CH3:17])[cH:18][cH:19][c:20]2[c:21]1=[O:22]>CCN(CC)CC.CN(C)c1ccncc1.ClCCl>[CH3:1][C:2](=[O:3])[O:4][CH2:5][C@@H:6]([CH3:7])[n:8]1[cH:9][cH:10][c:11]2[c:12]([N+:13](=[O:14])[O-:15])[c:16]([CH3:17])[cH:18][cH:19][c:20]2[c:21]1=[O:22]\"}",
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{
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{
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{
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{
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}