Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
NC(=O)c1cc(-c2nn(C3CCOCC3)c3cc[nH]c(=O)c23)cs1
InChiKey
FKXQVIIAPAQJED-UHFFFAOYSA-N
Route Content Hash
484a2a855d65958dd71790657910491b3efb5685a36a25c2f3871871c46c3215
Route Signature
c32c97816e9b81f8bd41f40c5d114f8f1b42420011089cfa8a0d22758ea18147
Synthesis route with 8 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc045f00jo3oddli1lvjjm",
"signature": "c32c97816e9b81f8bd41f40c5d114f8f1b42420011089cfa8a0d22758ea18147",
"contentHash": "484a2a855d65958dd71790657910491b3efb5685a36a25c2f3871871c46c3215",
"length": 8,
"isConvergent": false
},
"target": {
"id": "cmisc045e00jn3oddoabiviao",
"benchmarkSetId": "cmisc03z600003oddt8xnrkvq",
"targetId": "n5-03452",
"moleculeId": "pmahfnhmlkf00dupoohs5rrd",
"routeLength": 8,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "pmahfnhmlkf00dupoohs5rrd",
"inchikey": "FKXQVIIAPAQJED-UHFFFAOYSA-N",
"smiles": "NC(=O)c1cc(-c2nn(C3CCOCC3)c3cc[nH]c(=O)c23)cs1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc045g00jp3oddj30wmofz",
"routeId": "cmisc045f00jo3oddli1lvjjm",
"moleculeId": "pmahfnhmlkf00dupoohs5rrd",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160251352A1;1268;1928215\",\"rsmi\":\"CC[N:1]=C=NCCCN(C)C.O[C:2](=[O:3])[c:4]1[cH:5][c:6](-[c:7]2[n:8][n:9]([CH:10]3[CH2:11][CH2:12][O:13][CH2:14][CH2:15]3)[c:16]3[c:17]2[c:18](=[O:19])[nH:20][cH:21][cH:22]3)[cH:23][s:24]1>CN(C)C=O.Cl.O>[NH2:1][C:2](=[O:3])[c:4]1[cH:5][c:6](-[c:7]2[n:8][n:9]([CH:10]3[CH2:11][CH2:12][O:13][CH2:14][CH2:15]3)[c:16]3[c:17]2[c:18](=[O:19])[nH:20][cH:21][cH:22]3)[cH:23][s:24]1\"}",
"molecule": {
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"smiles": "NC(=O)c1cc(-c2nn(C3CCOCC3)c3cc[nH]c(=O)c23)cs1"
},
"children": [
{
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{
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"metadata": "{\"ID\":\"US20160251352A1;1246;1928209\",\"rsmi\":\"C[O:3][C:2](=[O:1])[c:4]1[cH:5][c:6](-[c:7]2[n:8][n:9]([CH:10]3[CH2:11][CH2:12][O:13][CH2:14][CH2:15]3)[c:16]3[c:17]2[c:18](=[O:19])[nH:20][cH:21][cH:22]3)[cH:23][s:24]1>CO.[Na+].O>[O:1]=[C:2]([OH:3])[c:4]1[cH:5][c:6](-[c:7]2[n:8][n:9]([CH:10]3[CH2:11][CH2:12][O:13][CH2:14][CH2:15]3)[c:16]3[c:17]2[c:18](=[O:19])[nH:20][cH:21][cH:22]3)[cH:23][s:24]1\"}",
"molecule": {
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"inchikey": "KNIYDVFLVMWURM-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cc(-c2nn(C3CCOCC3)c3cc[nH]c(=O)c23)cs1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20160251352A1;1235;1928206\",\"rsmi\":\"C[O:20][c:19]1[c:18]2[c:8](-[c:7]3[cH:6][c:5]([C:3]([O:2][CH3:1])=[O:4])[s:25][cH:24]3)[n:9][n:10]([CH:11]3[CH2:12][CH2:13][O:14][CH2:15][CH2:16]3)[c:17]2[cH:23][cH:22][n:21]1>CC#N.C[Si](C)(C)Cl.O.I.[Na+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7](-[c:8]2[n:9][n:10]([CH:11]3[CH2:12][CH2:13][O:14][CH2:15][CH2:16]3)[c:17]3[c:18]2[c:19](=[O:20])[nH:21][cH:22][cH:23]3)[cH:24][s:25]1\"}",
"molecule": {
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"metadata": "{\"ID\":\"US20160251352A1;1231;1928205\",\"rsmi\":\"CC1(C)OB([c:7]2[cH:6][c:5]([C:3]([O:2][CH3:1])=[O:4])[s:26][cH:25]2)OC1(C)C.O=S(=O)(O[c:8]1[n:9][n:10]([CH:11]2[CH2:12][CH2:13][O:14][CH2:15][CH2:16]2)[c:17]2[c:18]1[c:19]([O:20][CH3:21])[n:22][cH:23][cH:24]2)C(F)(F)F>COCCOC.O.O=C(O)O.[Na+].[Na+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7](-[c:8]2[n:9][n:10]([CH:11]3[CH2:12][CH2:13][O:14][CH2:15][CH2:16]3)[c:17]3[c:18]2[c:19]([O:20][CH3:21])[n:22][cH:23][cH:24]3)[cH:25][s:26]1\"}",
"molecule": {
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"inchikey": "SJRFXSBLEFUZSX-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(-c2nn(C3CCOCC3)c3ccnc(OC)c23)cs1"
},
"children": [
{
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"molecule": {
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},
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},
{
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"metadata": "{\"ID\":\"US20160251352A1;1175;1928188\",\"rsmi\":\"O=S(=O)(O[S:11](=[O:12])(=[O:13])[C:14]([F:15])([F:16])[F:17])C(F)(F)F.[CH3:1][O:2][c:3]1[n:4][cH:5][cH:6][c:7]2[c:8]1[c:9](=[O:10])[nH:18][n:19]2[CH:20]1[CH2:21][CH2:22][O:23][CH2:24][CH2:25]1>CC#N.Cl.N.c1ccncc1>[CH3:1][O:2][c:3]1[n:4][cH:5][cH:6][c:7]2[c:8]1[c:9]([O:10][S:11](=[O:12])(=[O:13])[C:14]([F:15])([F:16])[F:17])[n:18][n:19]2[CH:20]1[CH2:21][CH2:22][O:23][CH2:24][CH2:25]1\"}",
"molecule": {
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"smiles": "COc1nccc2c1c(OS(=O)(=O)C(F)(F)F)nn2C1CCOCC1"
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{
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"metadata": "{\"ID\":\"US20160251352A1;1171;1928187\",\"rsmi\":\"I[c:7]1[cH:6][cH:5][n:4][c:3]([O:2][CH3:1])[c:8]1[C:9](=[O:10])[NH:11][NH:12][CH:13]1[CH2:14][CH2:15][O:16][CH2:17][CH2:18]1>CS(C)=O.O=C(O)[C@@H]1CCCN1.O=C(O)O.Cl.[Cu]I.[K+].[K+].N>[CH3:1][O:2][c:3]1[n:4][cH:5][cH:6][c:7]2[c:8]1[c:9](=[O:10])[nH:11][n:12]2[CH:13]1[CH2:14][CH2:15][O:16][CH2:17][CH2:18]1\"}",
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{
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{
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{
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}
}