Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN(Cc1ccccc1)C(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)[nH]n1
InChiKey
KJXCIARQDXQJQF-UHFFFAOYSA-N
Route Content Hash
a1359b2b9fdfef23cfd50c47127edc7ed568ed250cafe3f5f41b4368ec399147
Route Signature
5ffc93e2a8a87c56d47592ea860800cbcae83d94a0cf6b25593849232476a3aa
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": "cmisbzx1y01gazfddd8qngi09",
"signature": "5ffc93e2a8a87c56d47592ea860800cbcae83d94a0cf6b25593849232476a3aa",
"contentHash": "a1359b2b9fdfef23cfd50c47127edc7ed568ed250cafe3f5f41b4368ec399147",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisbzx1y01g9zfdd4f1ijhe4",
"benchmarkSetId": "cmisbzwn80000zfdd10l1xe0k",
"targetId": "n5-00213",
"moleculeId": "p0zp69v96bt3ue6ilkko9j7j",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "p0zp69v96bt3ue6ilkko9j7j",
"inchikey": "KJXCIARQDXQJQF-UHFFFAOYSA-N",
"smiles": "CN(Cc1ccccc1)C(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)[nH]n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzx1z01gbzfddun10w7an",
"routeId": "cmisbzx1y01gazfddd8qngi09",
"moleculeId": "p0zp69v96bt3ue6ilkko9j7j",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070032529A1;2320;429705\",\"rsmi\":\"O[C:10](=[O:11])[c:12]1[n:13][nH:14][c:15]([NH:16][C:17](=[O:18])[c:19]2[c:20]([Cl:21])[cH:22][c:23]([F:24])[c:25]([F:26])[cH:27]2)[cH:28]1.[CH3:1][NH:2][CH2:3][c:4]1[cH:5][cH:6][cH:7][cH:8][cH:9]1>CCN=C=NCCCN(C)C.CN(C)C=O.Cl.O.O.O=C(O)O.On1nnc2ccccc21.[Na+].[Na+]>[CH3:1][N:2]([CH2:3][c:4]1[cH:5][cH:6][cH:7][cH:8][cH:9]1)[C:10](=[O:11])[c:12]1[n:13][nH:14][c:15]([NH:16][C:17](=[O:18])[c:19]2[c:20]([Cl:21])[cH:22][c:23]([F:24])[c:25]([F:26])[cH:27]2)[cH:28]1\"}",
"molecule": {
"id": "p0zp69v96bt3ue6ilkko9j7j",
"inchikey": "KJXCIARQDXQJQF-UHFFFAOYSA-N",
"smiles": "CN(Cc1ccccc1)C(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)[nH]n1"
},
"children": [
{
"id": "cmisbzx1z01gczfdd93vj5847",
"routeId": "cmisbzx1y01gazfddd8qngi09",
"moleculeId": "bedd78t3gy277pik4didnszv",
"parentId": "cmisbzx1z01gbzfddun10w7an",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bedd78t3gy277pik4didnszv",
"inchikey": "RIWRFSMVIUAEBX-UHFFFAOYSA-N",
"smiles": "CNCc1ccccc1"
},
"children": []
},
{
"id": "cmisbzx1z01gdzfddm99inx8i",
"routeId": "cmisbzx1y01gazfddd8qngi09",
"moleculeId": "vvugsnfqeab5d27job7aa817",
"parentId": "cmisbzx1z01gbzfddun10w7an",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070032529A1;2188;429676\",\"rsmi\":\"CC[O:3][C:2](=[O:1])[c:4]1[n:5][nH:6][c:7]([NH:8][C:9](=[O:10])[c:11]2[c:12]([Cl:13])[cH:14][c:15]([F:16])[c:17]([F:18])[cH:19]2)[cH:20]1>CCO.Cl.O.[Na+].O>[O:1]=[C:2]([OH:3])[c:4]1[n:5][nH:6][c:7]([NH:8][C:9](=[O:10])[c:11]2[c:12]([Cl:13])[cH:14][c:15]([F:16])[c:17]([F:18])[cH:19]2)[cH:20]1\"}",
"molecule": {
"id": "vvugsnfqeab5d27job7aa817",
"inchikey": "VOJFIWXBBFJKLY-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)[nH]n1"
},
"children": [
{
"id": "cmisbzx1z01gezfddxi8669ht",
"routeId": "cmisbzx1y01gazfddd8qngi09",
"moleculeId": "lhw3okl8yoe717fuunngwrmw",
"parentId": "cmisbzx1z01gdzfddm99inx8i",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070032529A1;2186;429675\",\"rsmi\":\"Cl[C:11](=[O:12])[c:13]1[c:14]([Cl:15])[cH:16][c:17]([F:18])[c:19]([F:20])[cH:21]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][nH:8][c:9]([NH2:10])[cH:22]1>C1CCOC1.c1ccncc1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][nH:8][c:9]([NH:10][C:11](=[O:12])[c:13]2[c:14]([Cl:15])[cH:16][c:17]([F:18])[c:19]([F:20])[cH:21]2)[cH:22]1\"}",
"molecule": {
"id": "lhw3okl8yoe717fuunngwrmw",
"inchikey": "GDPROEGWZVAIEF-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)[nH]n1"
},
"children": [
{
"id": "cmisbzx1z01gfzfddjok4xbyf",
"routeId": "cmisbzx1y01gazfddd8qngi09",
"moleculeId": "aq67gk1h6jvsi60qi21rl0of",
"parentId": "cmisbzx1z01gezfddxi8669ht",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070032529A1;2184;429674\",\"rsmi\":\"O=[N+:10]([O-])[c:9]1[nH:8][n:7][c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:11]1>C.C1CCOC1.CCOC(C)=O.[Pd]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][nH:8][c:9]([NH2:10])[cH:11]1\"}",
"molecule": {
"id": "aq67gk1h6jvsi60qi21rl0of",
"inchikey": "CPQKGGOPHDHAMN-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc(N)[nH]n1"
},
"children": [
{
"id": "cmisbzx2001ghzfddps1885sz",
"routeId": "cmisbzx1y01gazfddd8qngi09",
"moleculeId": "yv705xudpi9hlvqog02wj0fo",
"parentId": "cmisbzx1z01gfzfddjok4xbyf",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070032529A1;2182;429673\",\"rsmi\":\"O[C:4](=[O:5])[c:6]1[n:7][nH:8][c:9]([N+:10](=[O:11])[O-:12])[cH:13]1.[CH3:1][CH2:2][OH:3]>CS(=O)(=O)O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][nH:8][c:9]([N+:10](=[O:11])[O-:12])[cH:13]1\"}",
"molecule": {
"id": "yv705xudpi9hlvqog02wj0fo",
"inchikey": "SNZZJCBTYCCHNG-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc([N+](=O)[O-])[nH]n1"
},
"children": [
{
"id": "cmisbzx2001gkzfddqlh83otn",
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"moleculeId": "i509yw5f6p415a6f7h630qex",
"parentId": "cmisbzx2001ghzfddps1885sz",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "i509yw5f6p415a6f7h630qex",
"inchikey": "LFQSCWFLJHTTHZ-UHFFFAOYSA-N",
"smiles": "CCO"
},
"children": []
},
{
"id": "cmisbzx2001glzfddz08rvwoc",
"routeId": "cmisbzx1y01gazfddd8qngi09",
"moleculeId": "ux0q1vjtc3a34a3cjib2150r",
"parentId": "cmisbzx2001ghzfddps1885sz",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ux0q1vjtc3a34a3cjib2150r",
"inchikey": "HKYHBMLIEAMWRO-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cc([N+](=O)[O-])n[nH]1"
},
"children": []
}
]
}
]
},
{
"id": "cmisbzx1z01ggzfdd6q7ckb49",
"routeId": "cmisbzx1y01gazfddd8qngi09",
"moleculeId": "vvheko70e0bx52yxw4khd1st",
"parentId": "cmisbzx1z01gezfddxi8669ht",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070032529A1;2180;429672\",\"rsmi\":\"O=S(Cl)[Cl:3].O[C:2](=[O:1])[c:4]1[c:5]([Cl:6])[cH:7][c:8]([F:9])[c:10]([F:11])[cH:12]1>CN(C)C=O.Cc1ccccc1>[O:1]=[C:2]([Cl:3])[c:4]1[c:5]([Cl:6])[cH:7][c:8]([F:9])[c:10]([F:11])[cH:12]1\"}",
"molecule": {
"id": "vvheko70e0bx52yxw4khd1st",
"inchikey": "WVGSPMZLNNRZRH-UHFFFAOYSA-N",
"smiles": "O=C(Cl)c1cc(F)c(F)cc1Cl"
},
"children": [
{
"id": "cmisbzx2001gizfdd57d8e9pe",
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"moleculeId": "e83ufu3aa689pjvnwbym4slz",
"parentId": "cmisbzx1z01ggzfdd6q7ckb49",
"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
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"smiles": "O=C(O)c1cc(F)c(F)cc1Cl"
},
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},
{
"id": "cmisbzx2001gjzfdd7l5le4w3",
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"moleculeId": "dwchgnhfvvkjv1mlo0qjk3ga",
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"metadata": null,
"molecule": {
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"inchikey": "FYSNRJHAOHDILO-UHFFFAOYSA-N",
"smiles": "O=S(Cl)Cl"
},
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}
]
}
]
}
]
}
]
}
}