Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCn1cc(N2CCN(C(=O)OC)CC2=O)c2ccc(OCc3ccccn3)nc21
InChiKey
USINPURSDVXTPP-UHFFFAOYSA-N
Route Content Hash
5c3e3583072762cffd67a3513d93d47a235dac17d015df23c0b4f01d59c5ce73
Route Signature
587eb7eac82b0e1df0b898121e83b925b9ceb719319f22442b81b2356904fa50
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": "cmisc00pt045r19ddqi4dofiw",
"signature": "587eb7eac82b0e1df0b898121e83b925b9ceb719319f22442b81b2356904fa50",
"contentHash": "5c3e3583072762cffd67a3513d93d47a235dac17d015df23c0b4f01d59c5ce73",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc00pt045q19dd8qxvnv2y",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-00792",
"moleculeId": "wx9pd63wog27r5gq6aec3vuf",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "wx9pd63wog27r5gq6aec3vuf",
"inchikey": "USINPURSDVXTPP-UHFFFAOYSA-N",
"smiles": "CCn1cc(N2CCN(C(=O)OC)CC2=O)c2ccc(OCc3ccccn3)nc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00pu045s19dd9zgbqtqw",
"routeId": "cmisc00pt045r19ddqi4dofiw",
"moleculeId": "wx9pd63wog27r5gq6aec3vuf",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130225602A1;0133;1414825\",\"rsmi\":\"Cl[C:10](=[O:11])[O:12][CH3:13].[CH3:1][CH2:2][n:3]1[cH:4][c:5]([N:6]2[CH2:7][CH2:8][NH:9][CH2:14][C:15]2=[O:16])[c:17]2[cH:18][cH:19][c:20]([O:21][CH2:22][c:23]3[n:24][cH:25][cH:26][cH:27][cH:28]3)[n:29][c:30]12>CCN(CC)CC.CO.ClCCl>[CH3:1][CH2:2][n:3]1[cH:4][c:5]([N:6]2[CH2:7][CH2:8][N:9]([C:10](=[O:11])[O:12][CH3:13])[CH2:14][C:15]2=[O:16])[c:17]2[cH:18][cH:19][c:20]([O:21][CH2:22][c:23]3[n:24][cH:25][cH:26][cH:27][cH:28]3)[n:29][c:30]12\"}",
"molecule": {
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"inchikey": "USINPURSDVXTPP-UHFFFAOYSA-N",
"smiles": "CCn1cc(N2CCN(C(=O)OC)CC2=O)c2ccc(OCc3ccccn3)nc21"
},
"children": [
{
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"metadata": "{\"ID\":\"US20130225602A1;0110;1414814\",\"rsmi\":\"CC(C)(C)OC(=O)[N:9]1[CH2:8][CH2:7][N:6]([c:5]2[cH:4][n:3]([CH2:2][CH3:1])[c:26]3[c:13]2[cH:14][cH:15][c:16]([O:17][CH2:18][c:19]2[n:20][cH:21][cH:22][cH:23][cH:24]2)[n:25]3)[C:11](=[O:12])[CH2:10]1>CO.ClCCl.O=C(O)C(F)(F)F>[CH3:1][CH2:2][n:3]1[cH:4][c:5]([N:6]2[CH2:7][CH2:8][NH:9][CH2:10][C:11]2=[O:12])[c:13]2[cH:14][cH:15][c:16]([O:17][CH2:18][c:19]3[n:20][cH:21][cH:22][cH:23][cH:24]3)[n:25][c:26]12\"}",
"molecule": {
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"inchikey": "ILRDOXLJTQUVQT-UHFFFAOYSA-N",
"smiles": "CCn1cc(N2CCNCC2=O)c2ccc(OCc3ccccn3)nc21"
},
"children": [
{
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"metadata": "{\"ID\":\"US20130225602A1;0108;1414813\",\"rsmi\":\"F[c:23]1[cH:22][cH:21][c:20]2[c:5]([N:6]3[CH2:7][CH2:8][N:9]([C:10](=[O:11])[O:12][C:13]([CH3:14])([CH3:15])[CH3:16])[CH2:17][C:18]3=[O:19])[cH:4][n:3]([CH2:2][CH3:1])[c:33]2[n:32]1.[OH:24][CH2:25][c:26]1[n:27][cH:28][cH:29][cH:30][cH:31]1>CS(C)=O.[HH].[Na+]>[CH3:1][CH2:2][n:3]1[cH:4][c:5]([N:6]2[CH2:7][CH2:8][N:9]([C:10](=[O:11])[O:12][C:13]([CH3:14])([CH3:15])[CH3:16])[CH2:17][C:18]2=[O:19])[c:20]2[cH:21][cH:22][c:23]([O:24][CH2:25][c:26]3[n:27][cH:28][cH:29][cH:30][cH:31]3)[n:32][c:33]12\"}",
"molecule": {
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"inchikey": "UHYXGROPMCNJGF-UHFFFAOYSA-N",
"smiles": "CCn1cc(N2CCN(C(=O)OC(C)(C)C)CC2=O)c2ccc(OCc3ccccn3)nc21"
},
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{
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"template": null,
"metadata": "{\"ID\":\"US20130225602A1;0106;1414812\",\"rsmi\":\"Br[c:5]1[cH:4][n:3]([CH2:2][CH3:1])[c:26]2[c:20]1[cH:21][cH:22][c:23]([F:24])[n:25]2.[NH:6]1[CH2:7][CH2:8][N:9]([C:10](=[O:11])[O:12][C:13]([CH3:14])([CH3:15])[CH3:16])[CH2:17][C:18]1=[O:19]>C1COCCO1.CNCCNC.O=P(O)(O)O.[Cu]I.[K+].[K+].[K+]>[CH3:1][CH2:2][n:3]1[cH:4][c:5]([N:6]2[CH2:7][CH2:8][N:9]([C:10](=[O:11])[O:12][C:13]([CH3:14])([CH3:15])[CH3:16])[CH2:17][C:18]2=[O:19])[c:20]2[cH:21][cH:22][c:23]([F:24])[n:25][c:26]12\"}",
"molecule": {
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"inchikey": "VFOGVVGJXQEVRH-UHFFFAOYSA-N",
"smiles": "CCn1cc(N2CCN(C(=O)OC(C)(C)C)CC2=O)c2ccc(F)nc21"
},
"children": [
{
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"parentId": "cmisc00pv045w19ddlqxe2d67",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q8c5i1s2wi2khjl2b2a8zyk6",
"inchikey": "FCMLWBBLOASUSO-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCNC(=O)C1"
},
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},
{
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"metadata": "{\"ID\":\"US20130225602A1;0104;1414811\",\"rsmi\":\"O=C1CCC(=O)N1[Br:6].[CH3:1][CH2:2][n:3]1[cH:4][cH:5][c:7]2[cH:8][cH:9][c:10]([F:11])[n:12][c:13]12>CN(C)C=O.[Na+].O>[CH3:1][CH2:2][n:3]1[cH:4][c:5]([Br:6])[c:7]2[cH:8][cH:9][c:10]([F:11])[n:12][c:13]12\"}",
"molecule": {
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"smiles": "CCn1cc(Br)c2ccc(F)nc21"
},
"children": [
{
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"metadata": "{\"ID\":\"US20130225602A1;0102;1414810\",\"rsmi\":\"Br[CH2:2][CH3:1].[nH:3]1[cH:4][cH:5][c:6]2[cH:7][cH:8][c:9]([F:10])[n:11][c:12]12>CN(C)C=O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][n:3]1[cH:4][cH:5][c:6]2[cH:7][cH:8][c:9]([F:10])[n:11][c:12]12\"}",
"molecule": {
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"smiles": "CCn1ccc2ccc(F)nc21"
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{
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"molecule": {
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"smiles": "CCBr"
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{
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{
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{
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{
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}
}