Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)/C(F)=C(/C)c1cc2c(cc1OCC)OC(C)(C)C=C2C(C)C
InChiKey
YSLXCWAUZACMKI-XSFVSMFZSA-N
Route Content Hash
5c1c897cb4fcaaa31d8c4716c7c5726e744f7316a9946240389c385b38535bdf
Route Signature
0a7cd1ee785bd2e2b23d3ccf99f557de6ac39e0840450cec5ab9132aadc3ef62
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": "cmisc0axn03z37qdd31owx43n",
"signature": "0a7cd1ee785bd2e2b23d3ccf99f557de6ac39e0840450cec5ab9132aadc3ef62",
"contentHash": "5c1c897cb4fcaaa31d8c4716c7c5726e744f7316a9946240389c385b38535bdf",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0axn03z27qddqy8hp0vh",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00219",
"moleculeId": "vju3p2slevnk5au5ywqr5w0z",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "vju3p2slevnk5au5ywqr5w0z",
"inchikey": "YSLXCWAUZACMKI-XSFVSMFZSA-N",
"smiles": "CCOC(=O)/C(F)=C(/C)c1cc2c(cc1OCC)OC(C)(C)C=C2C(C)C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0axo03z47qdddgn7eut1",
"routeId": "cmisc0axn03z37qdd31owx43n",
"moleculeId": "vju3p2slevnk5au5ywqr5w0z",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050096380A1;0224;248363\",\"rsmi\":\"CCOP(=O)(OCC)[CH:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[F:7].O=[C:8]([CH3:9])[c:10]1[c:11]([O:12][CH2:13][CH3:14])[cH:15][c:16]2[c:26]([cH:27]1)[C:22]([CH:23]([CH3:24])[CH3:25])=[CH:21][C:18]([CH3:19])([CH3:20])[O:17]2>>[CH3:1][CH2:2][O:3][C:4](=[O:5])/[C:6]([F:7])=[C:8](/[CH3:9])[c:10]1[c:11]([O:12][CH2:13][CH3:14])[cH:15][c:16]2[c:26]([cH:27]1)[C:22]([CH:23]([CH3:24])[CH3:25])=[CH:21][C:18]([CH3:19])([CH3:20])[O:17]2\"}",
"molecule": {
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"inchikey": "YSLXCWAUZACMKI-XSFVSMFZSA-N",
"smiles": "CCOC(=O)/C(F)=C(/C)c1cc2c(cc1OCC)OC(C)(C)C=C2C(C)C"
},
"children": [
{
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"moleculeId": "v2dof8lxyuif1mfdfnbdht21",
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"isLeaf": true,
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"molecule": {
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"smiles": "CCOC(=O)C(F)P(=O)(OCC)OCC"
},
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},
{
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"moleculeId": "c38i4den33m2jxu5djn1klgd",
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"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050096380A1;0206;248354\",\"rsmi\":\"I[CH2:2][CH3:1].[OH:3][c:4]1[c:5]([C:6]([CH3:7])=[O:8])[cH:9][c:10]2[c:11]([cH:12]1)[O:13][C:14]([CH3:15])([CH3:16])[CH:17]=[C:18]2[CH:19]([CH3:20])[CH3:21]>CC(C)=O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][O:3][c:4]1[c:5]([C:6]([CH3:7])=[O:8])[cH:9][c:10]2[c:11]([cH:12]1)[O:13][C:14]([CH3:15])([CH3:16])[CH:17]=[C:18]2[CH:19]([CH3:20])[CH3:21]\"}",
"molecule": {
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"inchikey": "LKDBEDDMPXIYQU-UHFFFAOYSA-N",
"smiles": "CCOc1cc2c(cc1C(C)=O)C(C(C)C)=CC(C)(C)O2"
},
"children": [
{
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"metadata": "{\"ID\":\"US20050096380A1;0204;248353\",\"rsmi\":\"C[O:6][c:5]1[c:4]([C:2]([CH3:1])=[O:3])[cH:19][c:18]2[c:8]([cH:7]1)[O:9][C:10]([CH3:11])([CH3:12])[CH:13]=[C:14]2[CH:15]([CH3:16])[CH3:17]>BrB(Br)Br.ClCCl>[CH3:1][C:2](=[O:3])[c:4]1[c:5]([OH:6])[cH:7][c:8]2[c:18]([cH:19]1)[C:14]([CH:15]([CH3:16])[CH3:17])=[CH:13][C:10]([CH3:11])([CH3:12])[O:9]2\"}",
"molecule": {
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},
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"isLeaf": false,
"reactionHash": null,
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"metadata": "{\"ID\":\"US20050096380A1;0187;248349\",\"rsmi\":\"Br[c:4]1[c:3]([O:2][CH3:1])[cH:11][c:10]2[c:9]([cH:8]1)[C:17]([CH:18]([CH3:19])[CH3:20])=[CH:16][C:13]([CH3:14])([CH3:15])[O:12]2.CCCC[Sn](CCCC)(CCCC)[C:5](=[CH2:6])[O:7]CC>C1CCOC1>[CH3:1][O:2][c:3]1[c:4]([C:5]([CH3:6])=[O:7])[cH:8][c:9]2[c:10]([cH:11]1)[O:12][C:13]([CH3:14])([CH3:15])[CH:16]=[C:17]2[CH:18]([CH3:19])[CH3:20]\"}",
"molecule": {
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"inchikey": "CHTKCMLVUQTUME-UHFFFAOYSA-N",
"smiles": "COc1cc2c(cc1C(C)=O)C(C(C)C)=CC(C)(C)O2"
},
"children": [
{
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"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"inchikey": "HGXJOXHYPGNVNK-UHFFFAOYSA-N",
"smiles": "C=[C](OCC)[Sn]([CH2]CCC)([CH2]CCC)[CH2]CCC"
},
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},
{
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"reactionHash": null,
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"metadata": "{\"ID\":\"US20050096380A1;0097;248331\",\"rsmi\":\"Cl[Mg][CH:16]([CH3:17])[CH3:18].O=[C:15]1[c:7]2[cH:6][c:4]([Br:5])[c:3]([O:2][CH3:1])[cH:9][c:8]2[O:10][C:11]([CH3:12])([CH3:13])[CH2:14]1>C1CCOC1.Cc1ccc(S(=O)(=O)O)cc1>[CH3:1][O:2][c:3]1[c:4]([Br:5])[cH:6][c:7]2[c:8]([cH:9]1)[O:10][C:11]([CH3:12])([CH3:13])[CH:14]=[C:15]2[CH:16]([CH3:17])[CH3:18]\"}",
"molecule": {
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"inchikey": "TWCBULNZCXMEOP-UHFFFAOYSA-N",
"smiles": "COc1cc2c(cc1Br)C(C(C)C)=CC(C)(C)O2"
},
"children": [
{
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"molecule": {
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"smiles": "C[CH](C)[Mg][Cl]"
},
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{
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"metadata": "{\"ID\":\"US20050096380A1;0073;248319\",\"rsmi\":\"O=C1CCC(=O)N1[Br:5].[CH3:1][O:2][c:3]1[cH:4][cH:6][c:7]2[c:15]([cH:16]1)[O:14][C:11]([CH3:12])([CH3:13])[CH2:10][C:8]2=[O:9]>CN(C)C=O>[CH3:1][O:2][c:3]1[c:4]([Br:5])[cH:6][c:7]2[c:15]([cH:16]1)[O:14][C:11]([CH3:12])([CH3:13])[CH2:10][C:8]2=[O:9]\"}",
"molecule": {
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{
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{
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}
}