Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1ncoc1-c1ccc(C(=O)N(C2CC2)C2CCN(c3nc(C(C)C)no3)CC2)cc1
InChiKey
FKRLZMLNOLCNPA-UHFFFAOYSA-N
Route Content Hash
f93ea07cebda58e0519e1be710b5e6d05836546547f1d97623d2c85235767c00
Route Signature
cee1fe6e762b3c9d28e02f479e0e41de2074d6e38a2e4747e08d52f207878f1e
Synthesis route with 5 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc087302h65idddi776vrb",
"signature": "cee1fe6e762b3c9d28e02f479e0e41de2074d6e38a2e4747e08d52f207878f1e",
"contentHash": "f93ea07cebda58e0519e1be710b5e6d05836546547f1d97623d2c85235767c00",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisc087302h55iddmz4ufzaq",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-00356",
"moleculeId": "c3wbrjq8qevmv8h2zk6h19hz",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "c3wbrjq8qevmv8h2zk6h19hz",
"inchikey": "FKRLZMLNOLCNPA-UHFFFAOYSA-N",
"smiles": "Cc1ncoc1-c1ccc(C(=O)N(C2CC2)C2CCN(c3nc(C(C)C)no3)CC2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"moleculeId": "c3wbrjq8qevmv8h2zk6h19hz",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130065906A1;0497;1344903\",\"rsmi\":\"Cl[C:8]([c:7]1[cH:6][cH:5][c:4](-[c:3]2[c:2]([CH3:1])[n:32][cH:31][o:30]2)[cH:29][cH:28]1)=[O:9].[NH:10]([CH:11]1[CH2:12][CH2:13]1)[CH:14]1[CH2:15][CH2:16][N:17]([c:18]2[n:19][c:20]([CH:21]([CH3:22])[CH3:23])[n:24][o:25]2)[CH2:26][CH2:27]1>CCN(C(C)C)C(C)C.ClCCl>[CH3:1][c:2]1[c:3](-[c:4]2[cH:5][cH:6][c:7]([C:8](=[O:9])[N:10]([CH:11]3[CH2:12][CH2:13]3)[CH:14]3[CH2:15][CH2:16][N:17]([c:18]4[n:19][c:20]([CH:21]([CH3:22])[CH3:23])[n:24][o:25]4)[CH2:26][CH2:27]3)[cH:28][cH:29]2)[o:30][cH:31][n:32]1\"}",
"molecule": {
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"inchikey": "FKRLZMLNOLCNPA-UHFFFAOYSA-N",
"smiles": "Cc1ncoc1-c1ccc(C(=O)N(C2CC2)C2CCN(c3nc(C(C)C)no3)CC2)cc1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20130065906A1;0292;1344826\",\"rsmi\":\"O=[C:11]1[CH2:10][CH2:9][N:8]([c:7]2[o:6][n:5][c:4]([CH:2]([CH3:1])[CH3:3])[n:18]2)[CH2:17][CH2:16]1.[NH2:12][CH:13]1[CH2:14][CH2:15]1>>[CH3:1][CH:2]([CH3:3])[c:4]1[n:5][o:6][c:7]([N:8]2[CH2:9][CH2:10][CH:11]([NH:12][CH:13]3[CH2:14][CH2:15]3)[CH2:16][CH2:17]2)[n:18]1\"}",
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"smiles": "CC(C)c1noc(N2CCC(NC3CC3)CC2)n1"
},
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"metadata": "{\"ID\":\"US20130065906A1;0379;1344851\",\"rsmi\":\"[CH3:1][CH:2]([CH3:3])[c:4]1[n:5][o:6][c:7]([N:8]2[CH2:9][CH2:10][CH:11]([OH:12])[CH2:13][CH2:14]2)[n:15]1>CCC[N+](CCC)(CCC)CCC.C[N+]1([O-])CCOCC1.ClCCl>[CH3:1][CH:2]([CH3:3])[c:4]1[n:5][o:6][c:7]([N:8]2[CH2:9][CH2:10][C:11](=[O:12])[CH2:13][CH2:14]2)[n:15]1\"}",
"molecule": {
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"smiles": "CC(C)c1noc(N2CCC(=O)CC2)n1"
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"metadata": "{\"ID\":\"US20130065906A1;0376;1344850\",\"rsmi\":\"N#[C:7][N:8]1[CH2:9][CH2:10][CH:11]([OH:12])[CH2:13][CH2:14]1.[CH3:1][CH:2]([CH3:3])[C:4]([NH:5][OH:6])=[NH:15]>CCOC(C)=O.CCOCC.Cl.Cl.[Zn+2]>[CH3:1][CH:2]([CH3:3])[c:4]1[n:5][o:6][c:7]([N:8]2[CH2:9][CH2:10][CH:11]([OH:12])[CH2:13][CH2:14]2)[n:15]1\"}",
"molecule": {
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"inchikey": "SNAOGTUJDXPNEK-UHFFFAOYSA-N",
"smiles": "CC(C)c1noc(N2CCC(O)CC2)n1"
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{
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"molecule": {
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"smiles": "CC(C)C(N)=NO"
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{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130065906A1;0372;1344849\",\"rsmi\":\"Br[C:2]#[N:1].[NH:3]1[CH2:4][CH2:5][CH:6]([OH:7])[CH2:8][CH2:9]1>ClCCl.O.O=C(O)O.[Na+]>[N:1]#[C:2][N:3]1[CH2:4][CH2:5][CH:6]([OH:7])[CH2:8][CH2:9]1\"}",
"molecule": {
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"inchikey": "OPBQHNZSOOLCPP-UHFFFAOYSA-N",
"smiles": "N#CN1CCC(O)CC1"
},
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{
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{
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"smiles": "NC1CC1"
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{
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"metadata": "{\"ID\":\"US20130065906A1;0286;1344824\",\"rsmi\":\"O=S(Cl)[Cl:10].O[C:8]([c:7]1[cH:6][cH:5][c:4](-[c:3]2[c:2]([CH3:1])[n:15][cH:14][o:13]2)[cH:12][cH:11]1)=[O:9]>ClCCl>[CH3:1][c:2]1[c:3](-[c:4]2[cH:5][cH:6][c:7]([C:8](=[O:9])[Cl:10])[cH:11][cH:12]2)[o:13][cH:14][n:15]1\"}",
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}