Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)Nc1ccc(-c2cnc(N3CCOCC3)c3nc(/C=C/c4ccc5ccccc5n4)cn23)cn1
InChiKey
AXLLEMNUOIBRQL-VAWYXSNFSA-N
Route Content Hash
0e3e60cab6b0eb346eef84d273b6f55d70b1ab84a016234803eacf49c94aa3c4
Route Signature
fc7c09e4597f94fab388b58383d936e2950a92dae4e2b91a09081c00e30138d0
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": "cmisc0b0m04b27qddjqggun3g",
"signature": "fc7c09e4597f94fab388b58383d936e2950a92dae4e2b91a09081c00e30138d0",
"contentHash": "0e3e60cab6b0eb346eef84d273b6f55d70b1ab84a016234803eacf49c94aa3c4",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0b0m04b17qdd61r5ix81",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00176",
"moleculeId": "nbq6n5olizg1rq1eg8w48xgw",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "nbq6n5olizg1rq1eg8w48xgw",
"inchikey": "AXLLEMNUOIBRQL-VAWYXSNFSA-N",
"smiles": "CC(C)(C)OC(=O)Nc1ccc(-c2cnc(N3CCOCC3)c3nc(/C=C/c4ccc5ccccc5n4)cn23)cn1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0b0o04b37qdd0yr0bgmd",
"routeId": "cmisc0b0m04b27qddjqggun3g",
"moleculeId": "nbq6n5olizg1rq1eg8w48xgw",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09249163B2;0618;1724194\",\"rsmi\":\"Br[c:13]1[cH:14][n:15][c:16]([N:17]2[CH2:18][CH2:19][O:20][CH2:21][CH2:22]2)[c:23]2[n:24][c:25](/[CH:26]=[CH:27]/[c:28]3[n:29][c:30]4[cH:31][cH:32][cH:33][cH:34][c:35]4[cH:36][cH:37]3)[cH:38][n:39]12.CC1(C)OB([c:12]2[cH:11][n:10][c:9]([NH:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[cH:41][cH:40]2)OC1(C)C>>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][c:9]1[n:10][cH:11][c:12](-[c:13]2[cH:14][n:15][c:16]([N:17]3[CH2:18][CH2:19][O:20][CH2:21][CH2:22]3)[c:23]3[n:24][c:25](/[CH:26]=[CH:27]/[c:28]4[n:29][c:30]5[cH:31][cH:32][cH:33][cH:34][c:35]5[cH:36][cH:37]4)[cH:38][n:39]23)[cH:40][cH:41]1\"}",
"molecule": {
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"inchikey": "AXLLEMNUOIBRQL-VAWYXSNFSA-N",
"smiles": "CC(C)(C)OC(=O)Nc1ccc(-c2cnc(N3CCOCC3)c3nc(/C=C/c4ccc5ccccc5n4)cn23)cn1"
},
"children": [
{
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"parentId": "cmisc0b0o04b37qdd0yr0bgmd",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09249163B2;0534;1724170\",\"rsmi\":\"O=[CH:15][c:14]1[n:13][c:12]2[c:5]([N:6]3[CH2:7][CH2:8][O:9][CH2:10][CH2:11]3)[n:4][cH:3][c:2]([Br:1])[n:28]2[cH:27]1.[CH3:16][c:17]1[n:18][c:19]2[cH:20][cH:21][cH:22][cH:23][c:24]2[cH:25][cH:26]1>CN(C)C=O.C[Si](C)(C)Br>[Br:1][c:2]1[cH:3][n:4][c:5]([N:6]2[CH2:7][CH2:8][O:9][CH2:10][CH2:11]2)[c:12]2[n:13][c:14](/[CH:15]=[CH:16]/[c:17]3[n:18][c:19]4[cH:20][cH:21][cH:22][cH:23][c:24]4[cH:25][cH:26]3)[cH:27][n:28]12\"}",
"molecule": {
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"smiles": "Brc1cnc(N2CCOCC2)c2nc(/C=C/c3ccc4ccccc4n3)cn12"
},
"children": [
{
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"molecule": {
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},
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},
{
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"metadata": "{\"ID\":\"US09249163B2;0532;1724169\",\"rsmi\":\"[OH:1][CH2:2][c:3]1[cH:4][n:5]2[c:6]([Br:7])[cH:8][n:9][c:10]([N:11]3[CH2:12][CH2:13][O:14][CH2:15][CH2:16]3)[c:17]2[n:18]1>CS(C)=O>[O:1]=[CH:2][c:3]1[cH:4][n:5]2[c:6]([Br:7])[cH:8][n:9][c:10]([N:11]3[CH2:12][CH2:13][O:14][CH2:15][CH2:16]3)[c:17]2[n:18]1\"}",
"molecule": {
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"inchikey": "NOEHBHMGIXXBFC-UHFFFAOYSA-N",
"smiles": "O=Cc1cn2c(Br)cnc(N3CCOCC3)c2n1"
},
"children": [
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"metadata": "{\"ID\":\"US09249163B2;0522;1724164\",\"rsmi\":\"O=C1CCC(=O)N1[Br:7].[OH:1][CH2:2][c:3]1[cH:4][n:5]2[cH:6][cH:8][n:9][c:10]([N:11]3[CH2:12][CH2:13][O:14][CH2:15][CH2:16]3)[c:17]2[n:18]1>CC#N>[OH:1][CH2:2][c:3]1[cH:4][n:5]2[c:6]([Br:7])[cH:8][n:9][c:10]([N:11]3[CH2:12][CH2:13][O:14][CH2:15][CH2:16]3)[c:17]2[n:18]1\"}",
"molecule": {
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"inchikey": "VNZUHEXPZRPVGH-UHFFFAOYSA-N",
"smiles": "OCc1cn2c(Br)cnc(N3CCOCC3)c2n1"
},
"children": [
{
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"molecule": {
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{
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"metadata": "{\"ID\":\"US09249163B2;0520;1724163\",\"rsmi\":\"CCO[C:2](=[O:1])[c:3]1[cH:4][n:5]2[cH:6][cH:7][n:8][c:9]([N:10]3[CH2:11][CH2:12][O:13][CH2:14][CH2:15]3)[c:16]2[n:17]1>C1CCOC1.[Al+3].[HH].[HH].[HH].[HH].[Li+]>[OH:1][CH2:2][c:3]1[cH:4][n:5]2[cH:6][cH:7][n:8][c:9]([N:10]3[CH2:11][CH2:12][O:13][CH2:14][CH2:15]3)[c:16]2[n:17]1\"}",
"molecule": {
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"smiles": "OCc1cn2ccnc(N3CCOCC3)c2n1"
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"metadata": "{\"ID\":\"US09249163B2;0518;1724162\",\"rsmi\":\"O=[C:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[CH2:7]Br.[n:8]1[cH:9][cH:10][n:11][c:12]([N:13]2[CH2:14][CH2:15][O:16][CH2:17][CH2:18]2)[c:19]1[NH2:20]>CN(C)C=O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][n:8]2[cH:9][cH:10][n:11][c:12]([N:13]3[CH2:14][CH2:15][O:16][CH2:17][CH2:18]3)[c:19]2[n:20]1\"}",
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{
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}