Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCc1cc(NC(=O)N[C@@H]2CCCC[C@H]2CN(C)C2CCc3cc(F)ccc3C2)cc(-c2nnnn2C)c1
InChiKey
IDYZISOUCHLBDZ-GSFSFIAGSA-N
Route Content Hash
14b9f801660ca2b02f080e7b8d9274d5305ea6af200c2b06ca97c8938082fae2
Route Signature
401686f6330eabbc1e903fd8feff233092594263582b707085ffa84d33bb29d3
Synthesis route with 5 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc085t02cj5iddub6ix64j",
"signature": "401686f6330eabbc1e903fd8feff233092594263582b707085ffa84d33bb29d3",
"contentHash": "14b9f801660ca2b02f080e7b8d9274d5305ea6af200c2b06ca97c8938082fae2",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisc085t02ci5idd7klkrt9t",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-00308",
"moleculeId": "kakdlt6qa7d8hqs2x5hi8vw2",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "kakdlt6qa7d8hqs2x5hi8vw2",
"inchikey": "IDYZISOUCHLBDZ-GSFSFIAGSA-N",
"smiles": "CCc1cc(NC(=O)N[C@@H]2CCCC[C@H]2CN(C)C2CCc3cc(F)ccc3C2)cc(-c2nnnn2C)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc085u02ck5iddwrk5qf94",
"routeId": "cmisc085t02cj5iddub6ix64j",
"moleculeId": "kakdlt6qa7d8hqs2x5hi8vw2",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050153970A1;0440;267374\",\"rsmi\":\"[NH2:17][C@@H:18]1[CH2:19][CH2:20][CH2:21][CH2:22][C@H:23]1[CH2:24][N:25]([CH3:26])[CH:27]1[CH2:28][CH2:29][c:30]2[cH:31][c:32]([F:33])[cH:34][cH:35][c:36]2[CH2:37]1.c1ccc(O[C:15]([NH:14][c:13]2[cH:12][c:5](-[c:6]3[n:7][n:8][n:9][n:10]3[CH3:11])[cH:4][c:3]([CH2:2][CH3:1])[cH:38]2)=[O:16])cc1>CC#N.CCN(CC)CC>[CH3:1][CH2:2][c:3]1[cH:4][c:5](-[c:6]2[n:7][n:8][n:9][n:10]2[CH3:11])[cH:12][c:13]([NH:14][C:15](=[O:16])[NH:17][C@@H:18]2[CH2:19][CH2:20][CH2:21][CH2:22][C@H:23]2[CH2:24][N:25]([CH3:26])[CH:27]2[CH2:28][CH2:29][c:30]3[cH:31][c:32]([F:33])[cH:34][cH:35][c:36]3[CH2:37]2)[cH:38]1\"}",
"molecule": {
"id": "kakdlt6qa7d8hqs2x5hi8vw2",
"inchikey": "IDYZISOUCHLBDZ-GSFSFIAGSA-N",
"smiles": "CCc1cc(NC(=O)N[C@@H]2CCCC[C@H]2CN(C)C2CCc3cc(F)ccc3C2)cc(-c2nnnn2C)c1"
},
"children": [
{
"id": "cmisc085u02cl5iddati33ro3",
"routeId": "cmisc085t02cj5iddub6ix64j",
"moleculeId": "w8gh2mhxmwaehkvnqesg3eju",
"parentId": "cmisc085u02ck5iddwrk5qf94",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050153970A1;0524;267378\",\"rsmi\":\"Cl[C:15](=[O:16])[O:17][c:18]1[cH:19][cH:20][cH:21][cH:22][cH:23]1.[CH3:1][CH2:2][c:3]1[cH:4][c:5](-[c:6]2[n:7][n:8][n:9][n:10]2[CH3:11])[cH:12][c:13]([NH2:14])[cH:24]1>C1CCOC1.CCOC(C)=O.Cc1cccc(C)n1.Cl>[CH3:1][CH2:2][c:3]1[cH:4][c:5](-[c:6]2[n:7][n:8][n:9][n:10]2[CH3:11])[cH:12][c:13]([NH:14][C:15](=[O:16])[O:17][c:18]2[cH:19][cH:20][cH:21][cH:22][cH:23]2)[cH:24]1\"}",
"molecule": {
"id": "w8gh2mhxmwaehkvnqesg3eju",
"inchikey": "KECHFBBDZQVADR-UHFFFAOYSA-N",
"smiles": "CCc1cc(NC(=O)Oc2ccccc2)cc(-c2nnnn2C)c1"
},
"children": [
{
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"routeId": "cmisc085t02cj5iddub6ix64j",
"moleculeId": "m39ib9l5egs9ea7366p9uw3p",
"parentId": "cmisc085u02cl5iddati33ro3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "JWAXIFGZNRZNRN-UHFFFAOYSA-N",
"smiles": "CCc1cc(N)cc(-c2nnnn2C)c1"
},
"children": []
},
{
"id": "cmisc085v02co5iddihlygrpo",
"routeId": "cmisc085t02cj5iddub6ix64j",
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"parentId": "cmisc085u02cl5iddati33ro3",
"isLeaf": true,
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"template": null,
"metadata": null,
"molecule": {
"id": "wztzv3c2x4ih5aunzfp4b33w",
"inchikey": "AHWALFGBDFAJAI-UHFFFAOYSA-N",
"smiles": "O=C(Cl)Oc1ccccc1"
},
"children": []
}
]
},
{
"id": "cmisc085u02cm5iddfekm3zjf",
"routeId": "cmisc085t02cj5iddub6ix64j",
"moleculeId": "i3d2cbv3cjclu5sxymuo75q5",
"parentId": "cmisc085u02ck5iddwrk5qf94",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050153970A1;0438;267373\",\"rsmi\":\"O=C(OCc1ccccc1)[NH:10][C@H:9]1[C@H:4]([CH2:3][N:2]([CH3:1])[CH:11]2[CH2:12][CH2:13][c:14]3[cH:15][c:16]([F:17])[cH:18][cH:19][c:20]3[CH2:21]2)[CH2:5][CH2:6][CH2:7][CH2:8]1>CO.[Pd]>[CH3:1][N:2]([CH2:3][C@@H:4]1[CH2:5][CH2:6][CH2:7][CH2:8][C@H:9]1[NH2:10])[CH:11]1[CH2:12][CH2:13][c:14]2[cH:15][c:16]([F:17])[cH:18][cH:19][c:20]2[CH2:21]1\"}",
"molecule": {
"id": "i3d2cbv3cjclu5sxymuo75q5",
"inchikey": "NCKWXRRNKIYJSD-DKKDMOBXSA-N",
"smiles": "CN(C[C@@H]1CCCC[C@H]1N)C1CCc2cc(F)ccc2C1"
},
"children": [
{
"id": "cmisc085v02cp5iddzda2on76",
"routeId": "cmisc085t02cj5iddub6ix64j",
"moleculeId": "lmw4vjpfpnrpqnqoj62g5umb",
"parentId": "cmisc085u02cm5iddfekm3zjf",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050153970A1;0436;267372\",\"rsmi\":\"O=[CH2:1].[NH:2]([CH2:3][C@@H:4]1[CH2:5][CH2:6][CH2:7][CH2:8][C@H:9]1[NH:10][C:11](=[O:12])[O:13][CH2:14][c:15]1[cH:16][cH:17][cH:18][cH:19][cH:20]1)[CH:21]1[CH2:22][CH2:23][c:24]2[cH:25][c:26]([F:27])[cH:28][cH:29][c:30]2[CH2:31]1>CC#N.CC(=O)O.BC#N.[Na+].[Na+].O>[CH3:1][N:2]([CH2:3][C@@H:4]1[CH2:5][CH2:6][CH2:7][CH2:8][C@H:9]1[NH:10][C:11](=[O:12])[O:13][CH2:14][c:15]1[cH:16][cH:17][cH:18][cH:19][cH:20]1)[CH:21]1[CH2:22][CH2:23][c:24]2[cH:25][c:26]([F:27])[cH:28][cH:29][c:30]2[CH2:31]1\"}",
"molecule": {
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"inchikey": "LAKGGZVMTNZYRZ-DEWJTGPOSA-N",
"smiles": "CN(C[C@@H]1CCCC[C@H]1NC(=O)OCc1ccccc1)C1CCc2cc(F)ccc2C1"
},
"children": [
{
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"routeId": "cmisc085t02cj5iddub6ix64j",
"moleculeId": "evt7051runbx2br4l0ki9toc",
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"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "evt7051runbx2br4l0ki9toc",
"inchikey": "WSFSSNUMVMOOMR-UHFFFAOYSA-N",
"smiles": "C=O"
},
"children": []
},
{
"id": "cmisc085v02cr5idd39775w34",
"routeId": "cmisc085t02cj5iddub6ix64j",
"moleculeId": "htozoc5z7wks5sq1hlk17mfv",
"parentId": "cmisc085v02cp5iddzda2on76",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050153970A1;0428;267369\",\"rsmi\":\"O=[CH:10][C@H:9]1[C@H:4]([NH:3][C:2](=[O:1])[O:23][CH2:24][c:25]2[cH:26][cH:27][cH:28][cH:29][cH:30]2)[CH2:5][CH2:6][CH2:7][CH2:8]1.[NH2:11][CH:12]1[CH2:13][CH2:14][c:15]2[cH:16][c:17]([F:18])[cH:19][cH:20][c:21]2[CH2:22]1>CC(=O)OB(OC(C)=O)OC(C)=O.CCN(CC)CC.Cl.ClCCCl.[Na+].[Na+].O>[O:1]=[C:2]([NH:3][C@@H:4]1[CH2:5][CH2:6][CH2:7][CH2:8][C@H:9]1[CH2:10][NH:11][CH:12]1[CH2:13][CH2:14][c:15]2[cH:16][c:17]([F:18])[cH:19][cH:20][c:21]2[CH2:22]1)[O:23][CH2:24][c:25]1[cH:26][cH:27][cH:28][cH:29][cH:30]1\"}",
"molecule": {
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},
"children": [
{
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"molecule": {
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"smiles": "NC1CCc2cc(F)ccc2C1"
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{
"id": "cmisc085v02ct5idd9mq14j3l",
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"metadata": "{\"ID\":\"US20050153970A1;0426;267368\",\"rsmi\":\"[OH:1][CH2:2][C@@H:3]1[CH2:4][CH2:5][CH2:6][CH2:7][C@H:8]1[NH:9][C:10](=[O:11])[O:12][CH2:13][c:14]1[cH:15][cH:16][cH:17][cH:18][cH:19]1>CCN(CC)CC.CS(C)=O.ClCCl.O=C(Cl)C(=O)Cl>[O:1]=[CH:2][C@@H:3]1[CH2:4][CH2:5][CH2:6][CH2:7][C@H:8]1[NH:9][C:10](=[O:11])[O:12][CH2:13][c:14]1[cH:15][cH:16][cH:17][cH:18][cH:19]1\"}",
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},
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}
]
}
]
}
]
}
]
}
]
}
}