Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)n1c(C(=O)N2CCS(=O)(=O)CC2)cc2cc(OC3CCNCC3)ccc21
InChiKey
IUJOSURCYRCMMA-UHFFFAOYSA-N
Route Content Hash
b6710248cc9c89c0024461d35e8fe70ef88fac4b583495432872aec21b5b32c1
Route Signature
32d26a16919eb20dcda9d3ccccd7fba0705efb9b22c9bad35e23a7f077a8550f
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0aj702cu7qdd0s7kbu67",
"signature": "32d26a16919eb20dcda9d3ccccd7fba0705efb9b22c9bad35e23a7f077a8550f",
"contentHash": "b6710248cc9c89c0024461d35e8fe70ef88fac4b583495432872aec21b5b32c1",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0aj602ct7qddo7ptplr9",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-01449",
"moleculeId": "dx3a80hvpzcacu294prmfmlv",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "dx3a80hvpzcacu294prmfmlv",
"inchikey": "IUJOSURCYRCMMA-UHFFFAOYSA-N",
"smiles": "CC(C)n1c(C(=O)N2CCS(=O)(=O)CC2)cc2cc(OC3CCNCC3)ccc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0aj802cv7qddg5yg9lxt",
"routeId": "cmisc0aj702cu7qdd0s7kbu67",
"moleculeId": "dx3a80hvpzcacu294prmfmlv",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070123526A1;0233;460207\",\"rsmi\":\"CC(C)(C)OC(=O)[N:24]1[CH2:23][CH2:22][CH:21]([O:20][c:19]2[cH:18][c:17]3[cH:16][c:5]([C:6](=[O:7])[N:8]4[CH2:9][CH2:10][S:11](=[O:12])(=[O:13])[CH2:14][CH2:15]4)[n:4]([CH:2]([CH3:1])[CH3:3])[c:29]3[cH:28][cH:27]2)[CH2:26][CH2:25]1>ClCCl.O=C(O)C(F)(F)F>[CH3:1][CH:2]([CH3:3])[n:4]1[c:5]([C:6](=[O:7])[N:8]2[CH2:9][CH2:10][S:11](=[O:12])(=[O:13])[CH2:14][CH2:15]2)[cH:16][c:17]2[cH:18][c:19]([O:20][CH:21]3[CH2:22][CH2:23][NH:24][CH2:25][CH2:26]3)[cH:27][cH:28][c:29]12\"}",
"molecule": {
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"inchikey": "IUJOSURCYRCMMA-UHFFFAOYSA-N",
"smiles": "CC(C)n1c(C(=O)N2CCS(=O)(=O)CC2)cc2cc(OC3CCNCC3)ccc21"
},
"children": [
{
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"reactionHash": null,
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"metadata": "{\"ID\":\"US20070123526A1;0232;460206\",\"rsmi\":\"O[c:19]1[cH:18][c:17]2[cH:16][c:5]([C:6](=[O:7])[N:8]3[CH2:9][CH2:10][S:11](=[O:12])(=[O:13])[CH2:14][CH2:15]3)[n:4]([CH:2]([CH3:1])[CH3:3])[c:36]2[cH:35][cH:34]1.[OH:20][CH:21]1[CH2:22][CH2:23][N:24]([C:25](=[O:26])[O:27][C:28]([CH3:29])([CH3:30])[CH3:31])[CH2:32][CH2:33]1>C1CCOC1.CC(C)(C)OC(=O)N=NC(=O)OC(C)(C)C.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][CH:2]([CH3:3])[n:4]1[c:5]([C:6](=[O:7])[N:8]2[CH2:9][CH2:10][S:11](=[O:12])(=[O:13])[CH2:14][CH2:15]2)[cH:16][c:17]2[cH:18][c:19]([O:20][CH:21]3[CH2:22][CH2:23][N:24]([C:25](=[O:26])[O:27][C:28]([CH3:29])([CH3:30])[CH3:31])[CH2:32][CH2:33]3)[cH:34][cH:35][c:36]12\"}",
"molecule": {
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"inchikey": "MPHRFVYYVXAHSR-UHFFFAOYSA-N",
"smiles": "CC(C)n1c(C(=O)N2CCS(=O)(=O)CC2)cc2cc(OC3CCN(C(=O)OC(C)(C)C)CC3)ccc21"
},
"children": [
{
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"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
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"smiles": "CC(C)(C)OC(=O)N1CCC(O)CC1"
},
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},
{
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"metadata": "{\"ID\":\"US20070123526A1;0231;460205\",\"rsmi\":\"O[C:6]([c:5]1[n:4]([CH:2]([CH3:1])[CH3:3])[c:23]2[c:17]([cH:16]1)[cH:18][c:19]([OH:20])[cH:21][cH:22]2)=[O:7].[NH:8]1[CH2:9][CH2:10][S:11](=[O:12])(=[O:13])[CH2:14][CH2:15]1>>[CH3:1][CH:2]([CH3:3])[n:4]1[c:5]([C:6](=[O:7])[N:8]2[CH2:9][CH2:10][S:11](=[O:12])(=[O:13])[CH2:14][CH2:15]2)[cH:16][c:17]2[cH:18][c:19]([OH:20])[cH:21][cH:22][c:23]12\"}",
"molecule": {
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"inchikey": "AOSCSEOHDKZNNV-UHFFFAOYSA-N",
"smiles": "CC(C)n1c(C(=O)N2CCS(=O)(=O)CC2)cc2cc(O)ccc21"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070123526A1;0230;460204\",\"rsmi\":\"c1ccc(C[O:13][c:12]2[cH:11][c:10]3[cH:9][c:5]([C:6](=[O:7])[OH:8])[n:4]([CH:2]([CH3:1])[CH3:3])[c:16]3[cH:15][cH:14]2)cc1>CCO.CCOC(C)=O.[Pd]>[CH3:1][CH:2]([CH3:3])[n:4]1[c:5]([C:6](=[O:7])[OH:8])[cH:9][c:10]2[cH:11][c:12]([OH:13])[cH:14][cH:15][c:16]12\"}",
"molecule": {
"id": "lztoa5p6bwqdydlm6rbspv3r",
"inchikey": "YSADSRARNPEVBW-UHFFFAOYSA-N",
"smiles": "CC(C)n1c(C(=O)O)cc2cc(O)ccc21"
},
"children": [
{
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"metadata": "{\"ID\":\"US20070123526A1;0229;460203\",\"rsmi\":\"CC[O:8][C:6]([c:5]1[n:4]([CH:2]([CH3:1])[CH3:3])[c:23]2[c:10]([cH:9]1)[cH:11][c:12]([O:13][CH2:14][c:15]1[cH:16][cH:17][cH:18][cH:19][cH:20]1)[cH:21][cH:22]2)=[O:7]>C1CCOC1.CO.O.[Li+].O>[CH3:1][CH:2]([CH3:3])[n:4]1[c:5]([C:6](=[O:7])[OH:8])[cH:9][c:10]2[cH:11][c:12]([O:13][CH2:14][c:15]3[cH:16][cH:17][cH:18][cH:19][cH:20]3)[cH:21][cH:22][c:23]12\"}",
"molecule": {
"id": "x1iggoxbw6oo56riwfdjgr1j",
"inchikey": "RQNJFULGTBWRPR-UHFFFAOYSA-N",
"smiles": "CC(C)n1c(C(=O)O)cc2cc(OCc3ccccc3)ccc21"
},
"children": [
{
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"moleculeId": "grdelug47mnsjjuso00xkxky",
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"reactionHash": null,
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"smiles": "CCOC(=O)c1cc2cc(OCc3ccccc3)ccc2n1C(C)C"
},
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}
]
}
]
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{
"id": "cmisc0aj902d07qddvx3vczz9",
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"molecule": {
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"smiles": "O=S1(=O)CCNCC1"
},
"children": []
}
]
}
]
}
]
}
}