Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cc(CO)nc(I)c1NC(=O)OC(C)(C)C
InChiKey
MNTITTALCZHSNM-UHFFFAOYSA-N
Route Content Hash
73057b52176dbc0f326a6346fdeeee111e708f83f2a5836ff46b94df45808047
Route Signature
321b712bd6b47fb052dacc5196c92b90ad27126f0dbd3b60623f650fa5263b3b
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00eb02ud19dduuguhin8",
"signature": "321b712bd6b47fb052dacc5196c92b90ad27126f0dbd3b60623f650fa5263b3b",
"contentHash": "73057b52176dbc0f326a6346fdeeee111e708f83f2a5836ff46b94df45808047",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc00eb02uc19ddel4wo3af",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-01091",
"moleculeId": "l0ogiww68wuofe0yomwzvfm7",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "l0ogiww68wuofe0yomwzvfm7",
"inchikey": "MNTITTALCZHSNM-UHFFFAOYSA-N",
"smiles": "Cc1cc(CO)nc(I)c1NC(=O)OC(C)(C)C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00ec02ue19ddtbloefvq",
"routeId": "cmisc00eb02ud19dduuguhin8",
"moleculeId": "l0ogiww68wuofe0yomwzvfm7",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100112090A1;0283;872000\",\"rsmi\":\"CCO[C:16]([c:15]1[n:14][c:12]([I:13])[c:3]([NH:4][C:5](=[O:6])[O:7][C:8]([CH3:9])([CH3:10])[CH3:11])[c:2]([CH3:1])[cH:18]1)=[O:17]>CC(C)C[Al+]CC(C)C.Cc1ccccc1.Cl.[HH]>[CH3:1][c:2]1[c:3]([NH:4][C:5](=[O:6])[O:7][C:8]([CH3:9])([CH3:10])[CH3:11])[c:12]([I:13])[n:14][c:15]([CH2:16][OH:17])[cH:18]1\"}",
"molecule": {
"id": "l0ogiww68wuofe0yomwzvfm7",
"inchikey": "MNTITTALCZHSNM-UHFFFAOYSA-N",
"smiles": "Cc1cc(CO)nc(I)c1NC(=O)OC(C)(C)C"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100112090A1;0192;871955\",\"rsmi\":\"CC(C)(C)OC(=O)O[C:12](=[O:13])[O:14][C:15]([CH3:16])([CH3:17])[CH3:18].[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][c:8]([I:9])[c:10]([NH2:11])[c:19]([CH3:20])[cH:21]1>C1CCOC1.C[Si](C)(C)N[Si](C)(C)C.Cl.[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][c:8]([I:9])[c:10]([NH:11][C:12](=[O:13])[O:14][C:15]([CH3:16])([CH3:17])[CH3:18])[c:19]([CH3:20])[cH:21]1\"}",
"molecule": {
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"inchikey": "ZRPDIKDIRBZSMD-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc(C)c(NC(=O)OC(C)(C)C)c(I)n1"
},
"children": [
{
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"molecule": {
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"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C"
},
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},
{
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"reactionHash": null,
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"metadata": "{\"ID\":\"US20100112090A1;0192;871954\",\"rsmi\":\"I[I:9].[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][cH:8][c:10]([NH2:11])[c:12]([CH3:13])[cH:14]1>CN(C)C=O.O=S(O)(O)=S.[Na+].[Na+].[Na+].[O-][I+3]([O-])([O-])O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][c:8]([I:9])[c:10]([NH2:11])[c:12]([CH3:13])[cH:14]1\"}",
"molecule": {
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"smiles": "CCOC(=O)c1cc(C)c(N)c(I)n1"
},
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{
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"metadata": "{\"ID\":\"US20100112090A1;0191;871953\",\"rsmi\":\"O=[N+:10]([O-])[c:9]1[cH:8][n:7][c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:13][c:11]1[CH3:12]>C.CCO.[Pd]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][cH:8][c:9]([NH2:10])[c:11]([CH3:12])[cH:13]1\"}",
"molecule": {
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"smiles": "CCOC(=O)c1cc(C)c(N)cn1"
},
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{
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"metadata": "{\"ID\":\"US20100112090A1;0189;871951\",\"rsmi\":\"N#[C:4][c:6]1[n:7][cH:8][c:9]([N+:10](=[O:11])[O-:12])[c:13]([CH3:14])[cH:15]1.O=S(O)(O)=[O:5].[CH3:1][CH2:2][OH:3]>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][cH:8][c:9]([N+:10](=[O:11])[O-:12])[c:13]([CH3:14])[cH:15]1\"}",
"molecule": {
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"inchikey": "SZHWIVMKQWHMBS-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc(C)c([N+](=O)[O-])cn1"
},
"children": [
{
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"molecule": {
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"smiles": "CCO"
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{
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"smiles": "Cc1cc(C#N)ncc1[N+](=O)[O-]"
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{
"id": "cmisc00ed02un19dd1dh747vz",
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"molecule": {
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"inchikey": "QAOWNCQODCNURD-UHFFFAOYSA-N",
"smiles": "O=S(=O)(O)O"
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}
]
}
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{
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"molecule": {
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"inchikey": "PNDPGZBMCMUPRI-UHFFFAOYSA-N",
"smiles": "II"
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}
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}
]
}
}