Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOCc1nc2cnc3cc(N4CCOCC4)ccc3c2n1CCCOC(C)C
InChiKey
IDOCOXGETLWSIL-UHFFFAOYSA-N
Route Content Hash
10f735255a8608e2f424e0f87c41626d7a0f25183006bce2b763544d557eefa2
Route Signature
3fa61cb94fa8a8477d041deff84427cc627fe558bf3d3bd1b6bcef0b2de3b647
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": "cmisc00jr03gi19dd0a29m21z",
"signature": "3fa61cb94fa8a8477d041deff84427cc627fe558bf3d3bd1b6bcef0b2de3b647",
"contentHash": "10f735255a8608e2f424e0f87c41626d7a0f25183006bce2b763544d557eefa2",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc00jr03gh19ddlhxz22bp",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-00153",
"moleculeId": "k6gs2z6yc022k3hd4cmz91d6",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "k6gs2z6yc022k3hd4cmz91d6",
"inchikey": "IDOCOXGETLWSIL-UHFFFAOYSA-N",
"smiles": "CCOCc1nc2cnc3cc(N4CCOCC4)ccc3c2n1CCCOC(C)C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00js03gj19ddrar0vf58",
"routeId": "cmisc00jr03gi19dd0a29m21z",
"moleculeId": "k6gs2z6yc022k3hd4cmz91d6",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070213356A1;0537;494443\",\"rsmi\":\"Br[c:12]1[cH:11][c:10]2[c:9]([c:8]3[c:7]([n:6][c:5]([CH2:4][O:3][CH2:2][CH3:1])[n:23]3[CH2:24][CH2:25][CH2:26][O:27][CH:28]([CH3:29])[CH3:30])[cH:22][n:21]2)[cH:20][cH:19]1.[NH:13]1[CH2:14][CH2:15][O:16][CH2:17][CH2:18]1>CC(C)(C)O.Cc1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.[Na+].[Pd].[Pd].c1ccc(P(c2ccccc2)c2ccc3ccccc3c2-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)cc1>[CH3:1][CH2:2][O:3][CH2:4][c:5]1[n:6][c:7]2[c:8]([c:9]3[c:10]([cH:11][c:12]([N:13]4[CH2:14][CH2:15][O:16][CH2:17][CH2:18]4)[cH:19][cH:20]3)[n:21][cH:22]2)[n:23]1[CH2:24][CH2:25][CH2:26][O:27][CH:28]([CH3:29])[CH3:30]\"}",
"molecule": {
"id": "k6gs2z6yc022k3hd4cmz91d6",
"inchikey": "IDOCOXGETLWSIL-UHFFFAOYSA-N",
"smiles": "CCOCc1nc2cnc3cc(N4CCOCC4)ccc3c2n1CCCOC(C)C"
},
"children": [
{
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"parentId": "cmisc00js03gj19ddrar0vf58",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "YNAVUWVOSKDBBP-UHFFFAOYSA-N",
"smiles": "C1COCCN1"
},
"children": []
},
{
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"isLeaf": false,
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"template": null,
"metadata": "{\"ID\":\"US20070213356A1;0494;494437\",\"rsmi\":\"O=[C:5](Cl)[CH2:4][O:3][CH2:2][CH3:1].[NH2:6][c:7]1[c:8]([NH:18][CH2:19][CH2:20][CH2:21][O:22][CH:23]([CH3:24])[CH3:25])[c:9]2[c:10]([cH:11][c:12]([Br:13])[cH:14][cH:15]2)[n:16][cH:17]1>CC#N.CCN(CC)CC.CCO>[CH3:1][CH2:2][O:3][CH2:4][c:5]1[n:6][c:7]2[c:8]([c:9]3[c:10]([cH:11][c:12]([Br:13])[cH:14][cH:15]3)[n:16][cH:17]2)[n:18]1[CH2:19][CH2:20][CH2:21][O:22][CH:23]([CH3:24])[CH3:25]\"}",
"molecule": {
"id": "erii31jlpvrfayq8px8hyydw",
"inchikey": "BLCGRICYNYRMCA-UHFFFAOYSA-N",
"smiles": "CCOCc1nc2cnc3cc(Br)ccc3c2n1CCCOC(C)C"
},
"children": [
{
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"reactionHash": null,
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"metadata": "{\"ID\":\"US20070213356A1;0493;494436\",\"rsmi\":\"O=[N+:11]([O-])[c:10]1[c:9]([NH:8][CH2:7][CH2:6][CH2:5][O:4][CH:2]([CH3:1])[CH3:3])[c:20]2[c:14]([n:13][cH:12]1)[cH:15][c:16]([Br:17])[cH:18][cH:19]2>CC#N.[Pt]>[CH3:1][CH:2]([CH3:3])[O:4][CH2:5][CH2:6][CH2:7][NH:8][c:9]1[c:10]([NH2:11])[cH:12][n:13][c:14]2[cH:15][c:16]([Br:17])[cH:18][cH:19][c:20]12\"}",
"molecule": {
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"inchikey": "ZAXAZSVZGOSUSX-UHFFFAOYSA-N",
"smiles": "CC(C)OCCCNc1c(N)cnc2cc(Br)ccc12"
},
"children": [
{
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"metadata": "{\"ID\":\"US20070213356A1;0492;494435\",\"rsmi\":\"Cl[c:9]1[c:10]([N+:11](=[O:12])[O-:13])[cH:14][n:15][c:16]2[cH:17][c:18]([Br:19])[cH:20][cH:21][c:22]12.[CH3:1][CH:2]([CH3:3])[O:4][CH2:5][CH2:6][CH2:7][NH2:8]>CCN(CC)CC.ClCCl>[CH3:1][CH:2]([CH3:3])[O:4][CH2:5][CH2:6][CH2:7][NH:8][c:9]1[c:10]([N+:11](=[O:12])[O-:13])[cH:14][n:15][c:16]2[cH:17][c:18]([Br:19])[cH:20][cH:21][c:22]12\"}",
"molecule": {
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"inchikey": "DQUAZUJVYXTPMQ-UHFFFAOYSA-N",
"smiles": "CC(C)OCCCNc1c([N+](=O)[O-])cnc2cc(Br)ccc12"
},
"children": [
{
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"molecule": {
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"smiles": "CC(C)OCCCN"
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{
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"metadata": "{\"ID\":\"US20070213356A1;0489;494434\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:6].O[c:5]1[c:4]([N+:2](=[O:1])[O-:3])[cH:15][n:14][c:13]2[c:7]1[cH:8][cH:9][c:10]([Br:11])[cH:12]2>>[O:1]=[N+:2]([O-:3])[c:4]1[c:5]([Cl:6])[c:7]2[cH:8][cH:9][c:10]([Br:11])[cH:12][c:13]2[n:14][cH:15]1\"}",
"molecule": {
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"inchikey": "KGTVATADCQABRD-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cnc2cc(Br)ccc2c1Cl"
},
"children": [
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"molecule": {
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"smiles": "O=P(Cl)(Cl)Cl"
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{
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"metadata": "{\"ID\":\"US20070213356A1;0487;494433\",\"rsmi\":\"O[N+:2](=[O:1])[O-:3].[cH:4]1[c:5]([OH:6])[c:7]2[cH:8][cH:9][c:10]([Br:11])[cH:12][c:13]2[n:14][cH:15]1>CCC(=O)O>[O:1]=[N+:2]([O-:3])[c:4]1[c:5]([OH:6])[c:7]2[cH:8][cH:9][c:10]([Br:11])[cH:12][c:13]2[n:14][cH:15]1\"}",
"molecule": {
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{
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{
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}
}