Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)CC1OB(O)c2cc(OC)cc(Cl)c21
InChiKey
AYXQYZOCYKMMRB-UHFFFAOYSA-N
Route Content Hash
700e171d951fd45f61d323f8acbd7beb0a4d953b18acb1e2e569bae958bed228
Route Signature
33bd659279c716276538845916265cd78f58adfe0b7ce15538ebadf9a1f1a485
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": "cmisc0asv03g47qdd5ayf9nhc",
"signature": "33bd659279c716276538845916265cd78f58adfe0b7ce15538ebadf9a1f1a485",
"contentHash": "700e171d951fd45f61d323f8acbd7beb0a4d953b18acb1e2e569bae958bed228",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0asv03g37qddx23tprzm",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00145",
"moleculeId": "y7rjewwstpw8p1u9bpniyftv",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "y7rjewwstpw8p1u9bpniyftv",
"inchikey": "AYXQYZOCYKMMRB-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC1OB(O)c2cc(OC)cc(Cl)c21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"routeId": "cmisc0asv03g47qdd5ayf9nhc",
"moleculeId": "y7rjewwstpw8p1u9bpniyftv",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08343944B2;0612;1266120\",\"rsmi\":\"I[CH3:18].[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH:7]1[O:8][B:9]([OH:10])[c:11]2[c:12]1[c:13]([Cl:14])[cH:15][c:16]([OH:17])[cH:19]2>CN(C)C=O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH:7]1[O:8][B:9]([OH:10])[c:11]2[c:12]1[c:13]([Cl:14])[cH:15][c:16]([O:17][CH3:18])[cH:19]2\"}",
"molecule": {
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"smiles": "CCOC(=O)CC1OB(O)c2cc(OC)cc(Cl)c21"
},
"children": [
{
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"metadata": "{\"ID\":\"US08343944B2;0509;1266075\",\"rsmi\":\"C1CCC([O:17][c:16]2[cH:15][c:13]([Cl:14])[c:12]3[c:11]([cH:18]2)[B:9]([OH:10])[O:8][CH:7]3[CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])OC1>C1CCOC1.Cl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH:7]1[O:8][B:9]([OH:10])[c:11]2[c:12]1[c:13]([Cl:14])[cH:15][c:16]([OH:17])[cH:18]2\"}",
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},
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"metadata": "{\"ID\":\"US08343944B2;0507;1266074\",\"rsmi\":\"Br[CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5].CC1(C)O[B:9]([c:11]2[c:12]([CH:7]=[O:8])[c:13]([Cl:14])[cH:15][c:16]([O:17][CH:18]3[CH2:19][CH2:20][CH2:21][CH2:22][O:23]3)[cH:24]2)[O:10]C1(C)C>C1CCOC1.C[Si](C)(C)Cl.[Zn]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH:7]1[O:8][B:9]([OH:10])[c:11]2[c:12]1[c:13]([Cl:14])[cH:15][c:16]([O:17][CH:18]1[CH2:19][CH2:20][CH2:21][CH2:22][O:23]1)[cH:24]2\"}",
"molecule": {
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},
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"molecule": {
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"smiles": "CC1(C)OB(c2cc(OC3CCCCO3)cc(Cl)c2C=O)OC1(C)C"
},
"children": [
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"molecule": {
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"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C"
},
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},
{
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"metadata": "{\"ID\":\"US08343944B2;0503;1266072\",\"rsmi\":\"O=S(=O)(O[S:6](=[O:7])(=[O:8])[C:9]([F:10])([F:11])[F:12])C(F)(F)F.[O:1]=[CH:2][c:3]1[c:4]([OH:5])[cH:13][c:14]([O:15][CH:16]2[CH2:17][CH2:18][CH2:19][CH2:20][O:21]2)[cH:22][c:23]1[Cl:24]>ClCCl.c1ccncc1>[O:1]=[CH:2][c:3]1[c:4]([O:5][S:6](=[O:7])(=[O:8])[C:9]([F:10])([F:11])[F:12])[cH:13][c:14]([O:15][CH:16]2[CH2:17][CH2:18][CH2:19][CH2:20][O:21]2)[cH:22][c:23]1[Cl:24]\"}",
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"metadata": "{\"ID\":\"US08343944B2;0501;1266071\",\"rsmi\":\"[CH:9]1=[CH:10][CH2:11][CH2:12][CH2:13][O:14]1.[O:1]=[CH:2][c:3]1[c:4]([OH:5])[cH:6][c:7]([OH:8])[cH:15][c:16]1[Cl:17]>ClCCl>[O:1]=[CH:2][c:3]1[c:4]([OH:5])[cH:6][c:7]([O:8][CH:9]2[CH2:10][CH2:11][CH2:12][CH2:13][O:14]2)[cH:15][c:16]1[Cl:17]\"}",
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{
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{
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{
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}