Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN1C(=O)Cc2c1ccc(-c1cncc(C3CC3)c1)c2Cl
InChiKey
ACVUWDSDOZHREI-UHFFFAOYSA-N
Route Content Hash
dd61d7e52df8ea680a77ac111d6fb78971fbc737816f32d4747342dafbbc3d68
Route Signature
a60bb823a1cbcee0dd8a2416083acaf51f4555478806d0f8c86634e9c15d0df4
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": "cmisc0ap0030r7qddcxvbt1pb",
"signature": "a60bb823a1cbcee0dd8a2416083acaf51f4555478806d0f8c86634e9c15d0df4",
"contentHash": "dd61d7e52df8ea680a77ac111d6fb78971fbc737816f32d4747342dafbbc3d68",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0ap0030q7qddf8eclt0p",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00948",
"moleculeId": "jljnypeackhw60qls6md8cf4",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "jljnypeackhw60qls6md8cf4",
"inchikey": "ACVUWDSDOZHREI-UHFFFAOYSA-N",
"smiles": "CN1C(=O)Cc2c1ccc(-c1cncc(C3CC3)c1)c2Cl"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0ap1030s7qdd36lmthr4",
"routeId": "cmisc0ap0030r7qddcxvbt1pb",
"moleculeId": "jljnypeackhw60qls6md8cf4",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120071512A1;0361;1193958\",\"rsmi\":\"Br[c:12]1[cH:11][c:10](-[c:9]2[c:7]([Cl:8])[c:6]3[c:21]([cH:20][cH:19]2)[N:2]([CH3:1])[C:3](=[O:4])[CH2:5]3)[cH:18][n:17][cH:16]1.F[B-](F)(F)[CH:13]1[CH2:14][CH2:15]1>C1CCOC1.ClCCl.O=C(O)O.O=P(O)(O)O.[K+].[K+].[K+].[K+].[Na+]>[CH3:1][N:2]1[C:3](=[O:4])[CH2:5][c:6]2[c:7]([Cl:8])[c:9](-[c:10]3[cH:11][c:12]([CH:13]4[CH2:14][CH2:15]4)[cH:16][n:17][cH:18]3)[cH:19][cH:20][c:21]21\"}",
"molecule": {
"id": "jljnypeackhw60qls6md8cf4",
"inchikey": "ACVUWDSDOZHREI-UHFFFAOYSA-N",
"smiles": "CN1C(=O)Cc2c1ccc(-c1cncc(C3CC3)c1)c2Cl"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
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"metadata": "{\"ID\":\"US20120071512A1;0351;1193955\",\"rsmi\":\"Br[c:10]1[cH:11][c:12]([Br:13])[cH:14][n:15][cH:16]1.CC1(C)OB([c:9]2[c:7]([Cl:8])[c:6]3[c:19]([cH:18][cH:17]2)[N:2]([CH3:1])[C:3](=[O:4])[CH2:5]3)OC1(C)C>COCCOC.ClCCl.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][N:2]1[C:3](=[O:4])[CH2:5][c:6]2[c:7]([Cl:8])[c:9](-[c:10]3[cH:11][c:12]([Br:13])[cH:14][n:15][cH:16]3)[cH:17][cH:18][c:19]21\"}",
"molecule": {
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"smiles": "CN1C(=O)Cc2c1ccc(-c1cncc(Br)c1)c2Cl"
},
"children": [
{
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"moleculeId": "fej818cj2syssorvsol53u5s",
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"isLeaf": true,
"reactionHash": null,
"template": null,
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"molecule": {
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"inchikey": "SOSPMXMEOFGPIM-UHFFFAOYSA-N",
"smiles": "Brc1cncc(Br)c1"
},
"children": []
},
{
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"parentId": "cmisc0ap1030t7qdd4h3mcnvj",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120071512A1;0347;1193953\",\"rsmi\":\"Br[c:9]1[c:7]([Cl:8])[c:6]2[c:21]([cH:20][cH:19]1)[N:2]([CH3:1])[C:3](=[O:4])[CH2:5]2.CC1(C)OB([B:10]2[O:11][C:12]([CH3:13])([CH3:14])[C:15]([CH3:16])([CH3:17])[O:18]2)OC1(C)C>CC(=O)O.CS(C)=O.ClCCl.Cl[Pd]Cl.[Fe+2].[K+]>[CH3:1][N:2]1[C:3](=[O:4])[CH2:5][c:6]2[c:7]([Cl:8])[c:9]([B:10]3[O:11][C:12]([CH3:13])([CH3:14])[C:15]([CH3:16])([CH3:17])[O:18]3)[cH:19][cH:20][c:21]21\"}",
"molecule": {
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"smiles": "CN1C(=O)Cc2c1ccc(B1OC(C)(C)C(C)(C)O1)c2Cl"
},
"children": [
{
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"isLeaf": true,
"reactionHash": null,
"template": null,
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"molecule": {
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"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C"
},
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},
{
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"parentId": "cmisc0ap1030w7qddjpah4lro",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120071512A1;0343;1193951\",\"rsmi\":\"Br[Br:10].[CH3:1][N:2]1[C:3](=[O:4])[CH2:5][c:6]2[c:7]([Cl:8])[cH:9][cH:11][cH:12][c:13]21>ClCCl.O.O=C(O)O.O=S(O)(O)=S.Br.[K+].[Na+].[Na+].[Na+]>[CH3:1][N:2]1[C:3](=[O:4])[CH2:5][c:6]2[c:7]([Cl:8])[c:9]([Br:10])[cH:11][cH:12][c:13]21\"}",
"molecule": {
"id": "o5vcauitk6gf1b1qlyv9b395",
"inchikey": "WKMACJQHHVRNIY-UHFFFAOYSA-N",
"smiles": "CN1C(=O)Cc2c1ccc(Br)c2Cl"
},
"children": [
{
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"molecule": {
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"smiles": "BrBr"
},
"children": []
},
{
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"routeId": "cmisc0ap0030r7qddcxvbt1pb",
"moleculeId": "wwzx1e8y6g5a5xccqe3atztl",
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"isLeaf": false,
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"metadata": "{\"ID\":\"US20120071512A1;0341;1193950\",\"rsmi\":\"O=[C:5]1[C:3](=[O:4])[N:2]([CH3:1])[c:12]2[c:6]1[c:7]([Cl:8])[cH:9][cH:10][cH:11]2>ClCCl.NN.O.O>[CH3:1][N:2]1[C:3](=[O:4])[CH2:5][c:6]2[c:7]([Cl:8])[cH:9][cH:10][cH:11][c:12]21\"}",
"molecule": {
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"inchikey": "YBOFOUDWAVEWHL-UHFFFAOYSA-N",
"smiles": "CN1C(=O)Cc2c(Cl)cccc21"
},
"children": [
{
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"metadata": "{\"ID\":\"US20120071512A1;0341;1193949\",\"rsmi\":\"I[CH3:1].[NH:2]1[C:3](=[O:4])[C:5](=[O:6])[c:7]2[c:8]([Cl:9])[cH:10][cH:11][cH:12][c:13]21>CC#N.O=C(O)O.[K+].[K+]>[CH3:1][N:2]1[C:3](=[O:4])[C:5](=[O:6])[c:7]2[c:8]([Cl:9])[cH:10][cH:11][cH:12][c:13]21\"}",
"molecule": {
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"smiles": "CN1C(=O)C(=O)c2c(Cl)cccc21"
},
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{
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"molecule": {
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{
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"molecule": {
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}
]
}
]
},
{
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}
}