Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOc1cn(-c2cccc(C(F)(F)F)c2)nc(-c2ccnn2-c2ccccc2)c1=O
InChiKey
UWBCRCWQOAUIAM-UHFFFAOYSA-N
Route Content Hash
d49e070eff2b4f7ec3693c36dbc381e8e457333df33c34f5a375277d6b52d98a
Route Signature
5bfc45a5381af64e6479318057281db444c0a2c5579a69e0c0a16721cd0336f2
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": "cmisc040e00253odd1t9ea9qz",
"signature": "5bfc45a5381af64e6479318057281db444c0a2c5579a69e0c0a16721cd0336f2",
"contentHash": "d49e070eff2b4f7ec3693c36dbc381e8e457333df33c34f5a375277d6b52d98a",
"length": 8,
"isConvergent": false
},
"target": {
"id": "cmisc040e00243oddcbe8khn4",
"benchmarkSetId": "cmisc03z600003oddt8xnrkvq",
"targetId": "n5-00011",
"moleculeId": "zr2j8z85a793odwtmfhjbt8u",
"routeLength": 8,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "zr2j8z85a793odwtmfhjbt8u",
"inchikey": "UWBCRCWQOAUIAM-UHFFFAOYSA-N",
"smiles": "CCOc1cn(-c2cccc(C(F)(F)F)c2)nc(-c2ccnn2-c2ccccc2)c1=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc040g00263odd74l3p1mi",
"routeId": "cmisc040e00253odd1t9ea9qz",
"moleculeId": "zr2j8z85a793odwtmfhjbt8u",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120277204A1;2222;1294241\",\"rsmi\":\"I[CH2:2][CH3:1].[OH:3][c:4]1[cH:5][n:6](-[c:7]2[cH:8][c:9]([C:10]([F:11])([F:12])[F:13])[cH:14][cH:15][cH:16]2)[n:17][c:18](-[c:19]2[cH:20][cH:21][n:22][n:23]2-[c:24]2[cH:25][cH:26][cH:27][cH:28][cH:29]2)[c:30]1=[O:31]>CN(C)C=O.O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][O:3][c:4]1[cH:5][n:6](-[c:7]2[cH:8][c:9]([C:10]([F:11])([F:12])[F:13])[cH:14][cH:15][cH:16]2)[n:17][c:18](-[c:19]2[cH:20][cH:21][n:22][n:23]2-[c:24]2[cH:25][cH:26][cH:27][cH:28][cH:29]2)[c:30]1=[O:31]\"}",
"molecule": {
"id": "zr2j8z85a793odwtmfhjbt8u",
"inchikey": "UWBCRCWQOAUIAM-UHFFFAOYSA-N",
"smiles": "CCOc1cn(-c2cccc(C(F)(F)F)c2)nc(-c2ccnn2-c2ccccc2)c1=O"
},
"children": [
{
"id": "cmisc040g00273odddqf3wje1",
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"molecule": {
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"inchikey": "HVTICUPFWKNHNG-UHFFFAOYSA-N",
"smiles": "CCI"
},
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},
{
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"metadata": "{\"ID\":\"US20120277204A1;2220;1294240\",\"rsmi\":\"C[O:4][c:3]1[c:2](=[O:1])[c:18](-[c:19]2[cH:20][cH:21][n:22][n:23]2-[c:24]2[cH:25][cH:26][cH:27][cH:28][cH:29]2)[n:17][n:6](-[c:7]2[cH:8][c:9]([C:10]([F:11])([F:12])[F:13])[cH:14][cH:15][cH:16]2)[cH:5]1>CC#N.C[Si](C)(C)Cl.O.I.[Na+]>[O:1]=[c:2]1[c:3]([OH:4])[cH:5][n:6](-[c:7]2[cH:8][c:9]([C:10]([F:11])([F:12])[F:13])[cH:14][cH:15][cH:16]2)[n:17][c:18]1-[c:19]1[cH:20][cH:21][n:22][n:23]1-[c:24]1[cH:25][cH:26][cH:27][cH:28][cH:29]1\"}",
"molecule": {
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"inchikey": "RUSHLPOUPMCRPW-UHFFFAOYSA-N",
"smiles": "O=c1c(O)cn(-c2cccc(C(F)(F)F)c2)nc1-c1ccnn1-c1ccccc1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20120277204A1;2209;1294239\",\"rsmi\":\"CN(C)[CH:20]=[CH:19][C:18](=O)[c:17]1[n:16][n:5](-[c:6]2[cH:7][c:8]([C:9]([F:10])([F:11])[F:12])[cH:13][cH:14][cH:15]2)[cH:4][c:3]([O:2][CH3:1])[c:29]1=[O:30].[NH2:21][NH:22][c:23]1[cH:24][cH:25][cH:26][cH:27][cH:28]1>CC(=O)O>[CH3:1][O:2][c:3]1[cH:4][n:5](-[c:6]2[cH:7][c:8]([C:9]([F:10])([F:11])[F:12])[cH:13][cH:14][cH:15]2)[n:16][c:17](-[c:18]2[cH:19][cH:20][n:21][n:22]2-[c:23]2[cH:24][cH:25][cH:26][cH:27][cH:28]2)[c:29]1=[O:30]\"}",
"molecule": {
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"inchikey": "GZYJHHIEGNWBCR-UHFFFAOYSA-N",
"smiles": "COc1cn(-c2cccc(C(F)(F)F)c2)nc(-c2ccnn2-c2ccccc2)c1=O"
},
"children": [
{
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"metadata": "{\"ID\":\"US20120277204A1;1745;1294069\",\"rsmi\":\"CO[CH:21](OC)[N:22]([CH3:23])[CH3:24].[CH3:1][O:2][c:3]1[cH:4][n:5](-[c:6]2[cH:7][c:8]([C:9]([F:10])([F:11])[F:12])[cH:13][cH:14][cH:15]2)[n:16][c:17]([C:18](=[O:19])[CH3:20])[c:25]1=[O:26]>>[CH3:1][O:2][c:3]1[cH:4][n:5](-[c:6]2[cH:7][c:8]([C:9]([F:10])([F:11])[F:12])[cH:13][cH:14][cH:15]2)[n:16][c:17]([C:18](=[O:19])[CH:20]=[CH:21][N:22]([CH3:23])[CH3:24])[c:25]1=[O:26]\"}",
"molecule": {
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"inchikey": "RTMKONBNHGXADX-UHFFFAOYSA-N",
"smiles": "COc1cn(-c2cccc(C(F)(F)F)c2)nc(C(=O)C=CN(C)C)c1=O"
},
"children": [
{
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"molecule": {
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"smiles": "COC(OC)N(C)C"
},
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{
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"routeId": "cmisc040e00253odd1t9ea9qz",
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"metadata": "{\"ID\":\"US20120277204A1;1743;1294068\",\"rsmi\":\"CON(C)[C:18]([c:17]1[n:16][n:5](-[c:6]2[cH:7][c:8]([C:9]([F:10])([F:11])[F:12])[cH:13][cH:14][cH:15]2)[cH:4][c:3]([O:2][CH3:1])[c:21]1=[O:22])=[O:20].[Mg+][CH3:19]>C1CCOC1.Br>[CH3:1][O:2][c:3]1[cH:4][n:5](-[c:6]2[cH:7][c:8]([C:9]([F:10])([F:11])[F:12])[cH:13][cH:14][cH:15]2)[n:16][c:17]([C:18]([CH3:19])=[O:20])[c:21]1=[O:22]\"}",
"molecule": {
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"inchikey": "WAHMRKMWZPSMHB-UHFFFAOYSA-N",
"smiles": "COc1cn(-c2cccc(C(F)(F)F)c2)nc(C(C)=O)c1=O"
},
"children": [
{
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"metadata": "{\"ID\":\"US20120277204A1;1741;1294067\",\"rsmi\":\"CO[C:18]([c:17]1[n:16][n:5](-[c:6]2[cH:7][c:8]([C:9]([F:10])([F:11])[F:12])[cH:13][cH:14][cH:15]2)[cH:4][c:3]([O:2][CH3:1])[c:24]1=[O:25])=[O:19].[NH:20]([CH3:21])[O:22][CH3:23]>CCN(C(C)C)C(C)C.C[Al](C)C.Cl.ClCCl>[CH3:1][O:2][c:3]1[cH:4][n:5](-[c:6]2[cH:7][c:8]([C:9]([F:10])([F:11])[F:12])[cH:13][cH:14][cH:15]2)[n:16][c:17]([C:18](=[O:19])[N:20]([CH3:21])[O:22][CH3:23])[c:24]1=[O:25]\"}",
"molecule": {
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},
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{
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"metadata": "{\"ID\":\"US20120277204A1;1739;1294066\",\"rsmi\":\"CO[CH:18](OC)N(C)C.[CH3:1][O:2][C:3](=[O:4])[C:5](=[N:6][NH:7][c:8]1[cH:9][c:10]([C:11]([F:12])([F:13])[F:14])[cH:15][cH:16][cH:17]1)[C:22]([CH2:19][O:20][CH3:21])=[O:23]>>[CH3:1][O:2][C:3](=[O:4])[c:5]1[n:6][n:7](-[c:8]2[cH:9][c:10]([C:11]([F:12])([F:13])[F:14])[cH:15][cH:16][cH:17]2)[cH:18][c:19]([O:20][CH3:21])[c:22]1=[O:23]\"}",
"molecule": {
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"molecule": {
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{
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"metadata": "{\"ID\":\"US20120277204A1;1737;1294065\",\"rsmi\":\"O=[N:7]O.[CH3:1][O:2][CH2:3][C:4](=[O:5])[CH2:6][C:19](=[O:20])[O:21][CH3:22].[NH2:8][c:9]1[cH:10][c:11]([C:12]([F:13])([F:14])[F:15])[cH:16][cH:17][cH:18]1>CC(=O)O.CCO.Cl.O.[Na+].[Na+]>[CH3:1][O:2][CH2:3][C:4](=[O:5])[C:6](=[N:7][NH:8][c:9]1[cH:10][c:11]([C:12]([F:13])([F:14])[F:15])[cH:16][cH:17][cH:18]1)[C:19](=[O:20])[O:21][CH3:22]\"}",
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{
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{
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{
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}