Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)NC1CCOCC1COc1ccc(-c2ccc(Cl)cn2)cc1F
InChiKey
KKDIBMFYYRBCBW-UHFFFAOYSA-N
Route Content Hash
80b1c014a8ec341fb06de7405c59c3c5f1ebf39b8022b91fe6550f5dced81874
Route Signature
9fac8d9213fb7be06c72f16b3666f47fe057ca364b34c8b092f1f1cd16bb26e5
Synthesis route with 4 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc081c01vb5iddff19jx58",
"signature": "9fac8d9213fb7be06c72f16b3666f47fe057ca364b34c8b092f1f1cd16bb26e5",
"contentHash": "80b1c014a8ec341fb06de7405c59c3c5f1ebf39b8022b91fe6550f5dced81874",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc081c01va5iddp72o3m4j",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-02879",
"moleculeId": "hzddex2c1x12h94imgclszof",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "hzddex2c1x12h94imgclszof",
"inchikey": "KKDIBMFYYRBCBW-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NC1CCOCC1COc1ccc(-c2ccc(Cl)cn2)cc1F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc081d01vc5iddg2sie9bx",
"routeId": "cmisc081c01vb5iddff19jx58",
"moleculeId": "hzddex2c1x12h94imgclszof",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140024650A1;1295;1476355\",\"rsmi\":\"O[c:17]1[c:18]([F:19])[cH:20][c:21](-[c:22]2[n:23][cH:24][c:25]([Cl:26])[cH:27][cH:28]2)[cH:29][cH:30]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH:9]1[CH2:10][CH2:11][O:12][CH2:13][CH:14]1[CH2:15][OH:16]>CCCCP(CCCC)CCCC.O=C(N=NC(=O)N1CCCCC1)N1CCCCC1.[Na+].O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH:9]1[CH2:10][CH2:11][O:12][CH2:13][CH:14]1[CH2:15][O:16][c:17]1[c:18]([F:19])[cH:20][c:21](-[c:22]2[n:23][cH:24][c:25]([Cl:26])[cH:27][cH:28]2)[cH:29][cH:30]1\"}",
"molecule": {
"id": "hzddex2c1x12h94imgclszof",
"inchikey": "KKDIBMFYYRBCBW-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NC1CCOCC1COc1ccc(-c2ccc(Cl)cn2)cc1F"
},
"children": [
{
"id": "cmisc081d01vd5iddbrh4myot",
"routeId": "cmisc081c01vb5iddff19jx58",
"moleculeId": "la0s04rncmtm9blrl3s2frio",
"parentId": "cmisc081d01vc5iddg2sie9bx",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140024650A1;0958;1476258\",\"rsmi\":\"CCO[C:15]([CH:14]1[CH:9]([NH:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:10][CH2:11][O:12][CH2:13]1)=[O:16]>C1CCOC1.CCOC(C)=O.O.O=S(=O)(O)O.[Al+3].[HH].[HH].[HH].[HH].[Li+].[Mg+2]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH:9]1[CH2:10][CH2:11][O:12][CH2:13][CH:14]1[CH2:15][OH:16]\"}",
"molecule": {
"id": "la0s04rncmtm9blrl3s2frio",
"inchikey": "FRDGZGPPARLECT-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NC1CCOCC1CO"
},
"children": [
{
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"routeId": "cmisc081c01vb5iddff19jx58",
"moleculeId": "uqaba6alp92deredi4ehhdam",
"parentId": "cmisc081d01vd5iddbrh4myot",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140024650A1;0956;1476257\",\"rsmi\":\"CC(C)(C)OC(=O)O[C:13](=[O:14])[O:15][C:16]([CH3:17])([CH3:18])[CH3:19].[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]1[CH2:7][O:8][CH2:9][CH2:10][CH:11]1[NH2:12]>CCN(CC)CC>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]1[CH2:7][O:8][CH2:9][CH2:10][CH:11]1[NH:12][C:13](=[O:14])[O:15][C:16]([CH3:17])([CH3:18])[CH3:19]\"}",
"molecule": {
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"inchikey": "MSXNNAPQKFRZSN-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1COCCC1NC(=O)OC(C)(C)C"
},
"children": [
{
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"parentId": "cmisc081d01vf5iddy1ficgkc",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fqrb2g3v55yvlrjtvwohryhl",
"inchikey": "DYHSDKLCOJIUFX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C"
},
"children": []
},
{
"id": "cmisc081d01vi5iddqzuj7i6j",
"routeId": "cmisc081c01vb5iddff19jx58",
"moleculeId": "ulq15deree35hno87qqc77gs",
"parentId": "cmisc081d01vf5iddy1ficgkc",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140024650A1;0953;1476256\",\"rsmi\":\"c1ccc(C[NH:12][CH:11]2[CH:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[CH2:7][O:8][CH2:9][CH2:10]2)cc1>CCO>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]1[CH2:7][O:8][CH2:9][CH2:10][CH:11]1[NH2:12]\"}",
"molecule": {
"id": "ulq15deree35hno87qqc77gs",
"inchikey": "WMJOASBTWYDSDT-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1COCCC1N"
},
"children": [
{
"id": "cmisc081e01vl5iddhmefwkm4",
"routeId": "cmisc081c01vb5iddff19jx58",
"moleculeId": "x51bveb4rnzrnadaeyp2bhfj",
"parentId": "cmisc081d01vi5iddqzuj7i6j",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "x51bveb4rnzrnadaeyp2bhfj",
"inchikey": "YQRBPIGRTWUYGR-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1COCCC1NCc1ccccc1"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisc081d01ve5idd9b9xtf2x",
"routeId": "cmisc081c01vb5iddff19jx58",
"moleculeId": "w4x2xxjo64zok0kbjg4nmlss",
"parentId": "cmisc081d01vc5iddg2sie9bx",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140024650A1;1293;1476354\",\"rsmi\":\"C[O:1][c:2]1[c:3]([F:4])[cH:5][c:6](-[c:7]2[n:8][cH:9][c:10]([Cl:11])[cH:12][cH:13]2)[cH:14][cH:15]1>CCCCCCCCCCCCS.Cc1ccccc1.[Al+3].Cl.Cl.Cl>[OH:1][c:2]1[c:3]([F:4])[cH:5][c:6](-[c:7]2[n:8][cH:9][c:10]([Cl:11])[cH:12][cH:13]2)[cH:14][cH:15]1\"}",
"molecule": {
"id": "w4x2xxjo64zok0kbjg4nmlss",
"inchikey": "PFSTVSMFKPYFNU-UHFFFAOYSA-N",
"smiles": "Oc1ccc(-c2ccc(Cl)cn2)cc1F"
},
"children": [
{
"id": "cmisc081d01vg5idd4kuybmtw",
"routeId": "cmisc081c01vb5iddff19jx58",
"moleculeId": "a6jl2dhnwvn95joanjtzlimj",
"parentId": "cmisc081d01ve5idd9b9xtf2x",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140024650A1;1291;1476353\",\"rsmi\":\"Br[c:8]1[n:9][cH:10][c:11]([Cl:12])[cH:13][cH:14]1.OB(O)[c:7]1[cH:6][c:4]([F:5])[c:3]([O:2][CH3:1])[cH:16][cH:15]1>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]1[c:4]([F:5])[cH:6][c:7](-[c:8]2[n:9][cH:10][c:11]([Cl:12])[cH:13][cH:14]2)[cH:15][cH:16]1\"}",
"molecule": {
"id": "a6jl2dhnwvn95joanjtzlimj",
"inchikey": "HMDKLYSDXDBULU-UHFFFAOYSA-N",
"smiles": "COc1ccc(-c2ccc(Cl)cn2)cc1F"
},
"children": [
{
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"routeId": "cmisc081c01vb5iddff19jx58",
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"parentId": "cmisc081d01vg5idd4kuybmtw",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "IILGLPAJXQMKGQ-UHFFFAOYSA-N",
"smiles": "COc1ccc(B(O)O)cc1F"
},
"children": []
},
{
"id": "cmisc081e01vk5iddmzgerixd",
"routeId": "cmisc081c01vb5iddff19jx58",
"moleculeId": "wppf26i96n8agcqerc8u8xuk",
"parentId": "cmisc081d01vg5idd4kuybmtw",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "BZUUVQCSPHPUQA-UHFFFAOYSA-N",
"smiles": "Clc1ccc(Br)nc1"
},
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}
]
}
]
}
]
}
}