Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)N[C@@H]1CCCN(c2c(Br)cnc3[nH]cc(NC(=O)c4cccc(F)c4)c23)C1
InChiKey
IXTKKXCXGRWVND-MRXNPFEDSA-N
Route Content Hash
9e331e918cc6d067538b2cbfe475083909bb537bd81bf035b0047148a63d3537
Route Signature
481d907dc3031d7a10c4405b2c48a64fb95230473053c0298b588805cb7fcb19
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": "cmisc00eq02vp19dd78hon93l",
"signature": "481d907dc3031d7a10c4405b2c48a64fb95230473053c0298b588805cb7fcb19",
"contentHash": "9e331e918cc6d067538b2cbfe475083909bb537bd81bf035b0047148a63d3537",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0akb02hg7qdd7f3jovh8",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00805",
"moleculeId": "i3p0ibqmzypec31uriciux3g",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "i3p0ibqmzypec31uriciux3g",
"inchikey": "IXTKKXCXGRWVND-MRXNPFEDSA-N",
"smiles": "CC(C)(C)OC(=O)N[C@@H]1CCCN(c2c(Br)cnc3[nH]cc(NC(=O)c4cccc(F)c4)c23)C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00er02vq19dd54rahf4s",
"routeId": "cmisc00eq02vp19dd78hon93l",
"moleculeId": "i3p0ibqmzypec31uriciux3g",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140100369A1;0655;1512426\",\"rsmi\":\"F[c:14]1[c:15]2[c:16]([NH:17][C:18](=[O:19])[c:20]3[cH:21][c:22]([F:23])[cH:24][cH:25][cH:26]3)[cH:27][nH:28][c:29]2[n:30][cH:31][c:32]1[Br:33].[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][C@@H:9]1[CH2:10][CH2:11][CH2:12][NH:13][CH2:34]1>CC#N.CCCCO.O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][C@@H:9]1[CH2:10][CH2:11][CH2:12][N:13]([c:14]2[c:15]3[c:16]([NH:17][C:18](=[O:19])[c:20]4[cH:21][c:22]([F:23])[cH:24][cH:25][cH:26]4)[cH:27][nH:28][c:29]3[n:30][cH:31][c:32]2[Br:33])[CH2:34]1\"}",
"molecule": {
"id": "i3p0ibqmzypec31uriciux3g",
"inchikey": "IXTKKXCXGRWVND-MRXNPFEDSA-N",
"smiles": "CC(C)(C)OC(=O)N[C@@H]1CCCN(c2c(Br)cnc3[nH]cc(NC(=O)c4cccc(F)c4)c23)C1"
},
"children": [
{
"id": "cmisc00er02vr19dd4ysltmey",
"routeId": "cmisc00eq02vp19dd78hon93l",
"moleculeId": "d2zxtfhmn2jjpok7qeu2e66c",
"parentId": "cmisc00er02vq19dd54rahf4s",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "d2zxtfhmn2jjpok7qeu2e66c",
"inchikey": "WUOQXNWMYLFAHT-MRVPVSSYSA-N",
"smiles": "CC(C)(C)OC(=O)N[C@@H]1CCCNC1"
},
"children": []
},
{
"id": "cmisc00er02vs19ddeyakfuoo",
"routeId": "cmisc00eq02vp19dd78hon93l",
"moleculeId": "vz2s3dyjvqhs1koouh4w6z8s",
"parentId": "cmisc00er02vq19dd54rahf4s",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140100369A1;0654;1512425\",\"rsmi\":\"O[C:2](=[O:1])[c:15]1[cH:16][c:17]([F:18])[cH:19][cH:20][cH:21]1.[NH2:3][c:4]1[cH:5][nH:6][c:7]2[n:8][cH:9][c:10]([Br:11])[c:12]([F:13])[c:14]12>CCN(CC)CC.ClCCl.O.O=C1OCCN1P(=O)(Cl)N1CCOC1=O.[Li+].O>[O:1]=[C:2]([NH:3][c:4]1[cH:5][nH:6][c:7]2[n:8][cH:9][c:10]([Br:11])[c:12]([F:13])[c:14]12)[c:15]1[cH:16][c:17]([F:18])[cH:19][cH:20][cH:21]1\"}",
"molecule": {
"id": "vz2s3dyjvqhs1koouh4w6z8s",
"inchikey": "NNQXLZDUZAKWEM-UHFFFAOYSA-N",
"smiles": "O=C(Nc1c[nH]c2ncc(Br)c(F)c12)c1cccc(F)c1"
},
"children": [
{
"id": "cmisc00es02vt19ddlhlb4saz",
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"moleculeId": "hdw8wugfo9on8xqxuodzvbvw",
"parentId": "cmisc00er02vs19ddeyakfuoo",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140100369A1;0492;1512345\",\"rsmi\":\"O=[N+:1]([O-])[c:2]1[cH:3][nH:4][c:5]2[n:6][cH:7][c:8]([Br:9])[c:10]([F:11])[c:12]12>Cl.Cl[Sn]Cl.[Na+].O>[NH2:1][c:2]1[cH:3][nH:4][c:5]2[n:6][cH:7][c:8]([Br:9])[c:10]([F:11])[c:12]12\"}",
"molecule": {
"id": "hdw8wugfo9on8xqxuodzvbvw",
"inchikey": "VZHJRYVFKSFRKL-UHFFFAOYSA-N",
"smiles": "Nc1c[nH]c2ncc(Br)c(F)c12"
},
"children": [
{
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"parentId": "cmisc00es02vt19ddlhlb4saz",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140100369A1;0491;1512344\",\"rsmi\":\"O[N+:2](=[O:1])[O-:3].[cH:4]1[cH:5][nH:6][c:7]2[n:8][cH:9][c:10]([Br:11])[c:12]([F:13])[c:14]12>>[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][nH:6][c:7]2[n:8][cH:9][c:10]([Br:11])[c:12]([F:13])[c:14]12\"}",
"molecule": {
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"inchikey": "ZUOPKGTYJJCCND-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1c[nH]c2ncc(Br)c(F)c12"
},
"children": [
{
"id": "cmisc00es02vw19ddvan0wlvs",
"routeId": "cmisc00eq02vp19dd78hon93l",
"moleculeId": "gdnljarmfxvw4ne4rpjpdk77",
"parentId": "cmisc00es02vv19ddxkuj6fct",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140100369A1;0490;1512343\",\"rsmi\":\"CC(C)[Si](C(C)C)(C(C)C)[n:6]1[cH:5][cH:4][c:3]2[c:2]([F:1])[c:10]([Br:11])[cH:9][n:8][c:7]21>C1CCOC1.CCOCC.O>[F:1][c:2]1[c:3]2[cH:4][cH:5][nH:6][c:7]2[n:8][cH:9][c:10]1[Br:11]\"}",
"molecule": {
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"inchikey": "PUJVSTYUTMVCSG-UHFFFAOYSA-N",
"smiles": "Fc1c(Br)cnc2[nH]ccc12"
},
"children": [
{
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"molecule": {
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"inchikey": "AIJAFOFKGPWSSO-UHFFFAOYSA-N",
"smiles": "CC(C)[Si](C(C)C)(C(C)C)n1ccc2c(F)c(Br)cnc21"
},
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}
]
},
{
"id": "cmisc00es02vx19ddy49f6gr3",
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"molecule": {
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"inchikey": "GRYLNZFGIOXLOG-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])O"
},
"children": []
}
]
}
]
},
{
"id": "cmisc00es02vu19dd14l5hr6f",
"routeId": "cmisc00eq02vp19dd78hon93l",
"moleculeId": "wnqrapu12imb5r3v9izhp2sl",
"parentId": "cmisc00er02vs19ddeyakfuoo",
"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
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"inchikey": "MXNBDFWNYRNIBH-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cccc(F)c1"
},
"children": []
}
]
}
]
}
}