Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Fc1ccc(-c2nn3c(NC4CCCC4)cccc3c2-c2ccnc(NC3CCCC3)c2)cc1
InChiKey
ZGQFMRKGMPUTDW-UHFFFAOYSA-N
Route Content Hash
755433a2abbf156c87baed9abfe555d826e5b12620e0077755b0b2beab0a7be6
Route Signature
cf58dd6adf9c61da8ac4ac37de6fe712eb664409741db0c0d958041b4c3b8b78
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": "cmisc0b3p04nk7qdd85zt1ko1",
"signature": "cf58dd6adf9c61da8ac4ac37de6fe712eb664409741db0c0d958041b4c3b8b78",
"contentHash": "755433a2abbf156c87baed9abfe555d826e5b12620e0077755b0b2beab0a7be6",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0b3p04nj7qddnabe10nu",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00170",
"moleculeId": "uzyxjqpartmwf5o7dkwv0q6d",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "uzyxjqpartmwf5o7dkwv0q6d",
"inchikey": "ZGQFMRKGMPUTDW-UHFFFAOYSA-N",
"smiles": "Fc1ccc(-c2nn3c(NC4CCCC4)cccc3c2-c2ccnc(NC3CCCC3)c2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0b3r04nl7qddegapl5el",
"routeId": "cmisc0b3p04nk7qdd85zt1ko1",
"moleculeId": "uzyxjqpartmwf5o7dkwv0q6d",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070287721A1;0556;525140\",\"rsmi\":\"F[c:23]1[cH:22][c:21](-[c:20]2[c:6](-[c:5]3[cH:4][cH:3][c:2]([F:1])[cH:34][cH:33]3)[n:7][n:8]3[c:9]([NH:10][CH:11]4[CH2:12][CH2:13][CH2:14][CH2:15]4)[cH:16][cH:17][cH:18][c:19]32)[cH:32][cH:31][n:30]1.[NH2:24][CH:25]1[CH2:26][CH2:27][CH2:28][CH2:29]1>>[F:1][c:2]1[cH:3][cH:4][c:5](-[c:6]2[n:7][n:8]3[c:9]([NH:10][CH:11]4[CH2:12][CH2:13][CH2:14][CH2:15]4)[cH:16][cH:17][cH:18][c:19]3[c:20]2-[c:21]2[cH:22][c:23]([NH:24][CH:25]3[CH2:26][CH2:27][CH2:28][CH2:29]3)[n:30][cH:31][cH:32]2)[cH:33][cH:34]1\"}",
"molecule": {
"id": "uzyxjqpartmwf5o7dkwv0q6d",
"inchikey": "ZGQFMRKGMPUTDW-UHFFFAOYSA-N",
"smiles": "Fc1ccc(-c2nn3c(NC4CCCC4)cccc3c2-c2ccnc(NC3CCCC3)c2)cc1"
},
"children": [
{
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"isLeaf": false,
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"metadata": "{\"ID\":\"US20070287721A1;0555;525139\",\"rsmi\":\"Br[c:20]1[c:6](-[c:5]2[cH:4][cH:3][c:2]([F:1])[cH:29][cH:28]2)[n:7][n:8]2[c:9]([NH:10][CH:11]3[CH2:12][CH2:13][CH2:14][CH2:15]3)[cH:16][cH:17][cH:18][c:19]21.OB(O)[c:21]1[cH:22][c:23]([F:24])[n:25][cH:26][cH:27]1>>[F:1][c:2]1[cH:3][cH:4][c:5](-[c:6]2[n:7][n:8]3[c:9]([NH:10][CH:11]4[CH2:12][CH2:13][CH2:14][CH2:15]4)[cH:16][cH:17][cH:18][c:19]3[c:20]2-[c:21]2[cH:22][c:23]([F:24])[n:25][cH:26][cH:27]2)[cH:28][cH:29]1\"}",
"molecule": {
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"inchikey": "WZNLDODEGLUOEA-UHFFFAOYSA-N",
"smiles": "Fc1ccc(-c2nn3c(NC4CCCC4)cccc3c2-c2ccnc(F)c2)cc1"
},
"children": [
{
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"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070287721A1;0551;525136\",\"rsmi\":\"Cl[c:9]1[n:8]2[n:7][c:6](-[c:5]3[cH:4][cH:3][c:2]([F:1])[cH:23][cH:22]3)[c:20]([Br:21])[c:19]2[cH:18][cH:17][cH:16]1.[NH2:10][CH:11]1[CH2:12][CH2:13][CH2:14][CH2:15]1>CC(=O)O.CC(=O)O.CCOCC.Cc1ccccc1.O=C(O)O.[Cs+].[Cs+].[Pd+2].c1ccc(P(c2ccccc2)c2ccc3ccccc3c2-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)cc1>[F:1][c:2]1[cH:3][cH:4][c:5](-[c:6]2[n:7][n:8]3[c:9]([NH:10][CH:11]4[CH2:12][CH2:13][CH2:14][CH2:15]4)[cH:16][cH:17][cH:18][c:19]3[c:20]2[Br:21])[cH:22][cH:23]1\"}",
"molecule": {
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"inchikey": "JPCHUGJACCMNKC-UHFFFAOYSA-N",
"smiles": "Fc1ccc(-c2nn3c(NC4CCCC4)cccc3c2Br)cc1"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
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"metadata": "{\"ID\":\"US20070287721A1;0550;525135\",\"rsmi\":\"O=C1CCC(=O)N1[Br:16].[F:1][c:2]1[cH:3][cH:4][c:5](-[c:6]2[n:7][n:8]3[c:9]([Cl:10])[cH:11][cH:12][cH:13][c:14]3[cH:15]2)[cH:17][cH:18]1>C1CCOC1.CCOCC.O=C(O)O.[Na+]>[F:1][c:2]1[cH:3][cH:4][c:5](-[c:6]2[n:7][n:8]3[c:9]([Cl:10])[cH:11][cH:12][cH:13][c:14]3[c:15]2[Br:16])[cH:17][cH:18]1\"}",
"molecule": {
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"inchikey": "JVDQDOUMMGFLNG-UHFFFAOYSA-N",
"smiles": "Fc1ccc(-c2nn3c(Cl)cccc3c2Br)cc1"
},
"children": [
{
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"isLeaf": false,
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"metadata": "{\"ID\":\"US20070287721A1;0472;525115\",\"rsmi\":\"O[N:7]=[C:6]([c:5]1[cH:4][cH:3][c:2]([F:1])[cH:17][cH:16]1)[CH2:15][c:14]1[n:8][c:9]([Cl:10])[cH:11][cH:12][cH:13]1>CCN(CC)CC.COCCOC.Cl[Fe]Cl.O=C(OC(=O)C(F)(F)F)C(F)(F)F>[F:1][c:2]1[cH:3][cH:4][c:5](-[c:6]2[n:7][n:8]3[c:9]([Cl:10])[cH:11][cH:12][cH:13][c:14]3[cH:15]2)[cH:16][cH:17]1\"}",
"molecule": {
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"inchikey": "ATENWFZPEVYXTK-UHFFFAOYSA-N",
"smiles": "Fc1ccc(-c2cc3cccc(Cl)n3n2)cc1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20070287721A1;0471;525114\",\"rsmi\":\"O=[C:3]([CH2:4][c:5]1[n:6][c:7]([Cl:8])[cH:9][cH:10][cH:11]1)[c:12]1[cH:13][cH:14][c:15]([F:16])[cH:17][cH:18]1.[OH:1][NH2:2]>CO.Cl.[Na+].O>[OH:1][N:2]=[C:3]([CH2:4][c:5]1[n:6][c:7]([Cl:8])[cH:9][cH:10][cH:11]1)[c:12]1[cH:13][cH:14][c:15]([F:16])[cH:17][cH:18]1\"}",
"molecule": {
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"smiles": "ON=C(Cc1cccc(Cl)n1)c1ccc(F)cc1"
},
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"molecule": {
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{
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"metadata": "{\"ID\":\"US20070287721A1;0470;525113\",\"rsmi\":\"CCO[C:2](=[O:1])[c:11]1[cH:12][cH:13][c:14]([F:15])[cH:16][cH:17]1.[CH3:3][c:4]1[n:5][c:6]([Cl:7])[cH:8][cH:9][cH:10]1>C1CCOC1.C[Si](C)(C)N[Si](C)(C)C.[Li+]>[O:1]=[C:2]([CH2:3][c:4]1[n:5][c:6]([Cl:7])[cH:8][cH:9][cH:10]1)[c:11]1[cH:12][cH:13][c:14]([F:15])[cH:16][cH:17]1\"}",
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{
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{
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{
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"molecule": {
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{
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{
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}