Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1nc(-c2cc(CN3CCN(C(=O)OC(C)(C)C)CC3)cnc2F)c2ncn(C3CCCCO3)c2n1
InChiKey
USMNKNIEDRFSCJ-UHFFFAOYSA-N
Route Content Hash
f6e520ef4134fe8f83060b2005bac8a69fe25e869b7d774a45c185444eb55e53
Route Signature
2f6a4222d551c1422ab88891f8d75eb9157a6e2e8e2e9870bda3af5699494191
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": "cmisc081f01vo5iddyi9kbe3l",
"signature": "2f6a4222d551c1422ab88891f8d75eb9157a6e2e8e2e9870bda3af5699494191",
"contentHash": "f6e520ef4134fe8f83060b2005bac8a69fe25e869b7d774a45c185444eb55e53",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc081f01vn5iddgbn3qpyn",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-00485",
"moleculeId": "irhlbvcmj9dc1h5tikjxztpz",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "irhlbvcmj9dc1h5tikjxztpz",
"inchikey": "USMNKNIEDRFSCJ-UHFFFAOYSA-N",
"smiles": "Cc1nc(-c2cc(CN3CCN(C(=O)OC(C)(C)C)CC3)cnc2F)c2ncn(C3CCCCO3)c2n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"routeId": "cmisc081f01vo5iddyi9kbe3l",
"moleculeId": "irhlbvcmj9dc1h5tikjxztpz",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130079303A1;0773;1352151\",\"rsmi\":\"Cl[c:4]1[n:3][c:2]([CH3:1])[n:37][c:36]2[c:26]1[n:27][cH:28][n:29]2[CH:30]1[CH2:31][CH2:32][CH2:33][CH2:34][O:35]1.OB(O)[c:5]1[c:6]([F:7])[n:8][cH:9][c:10]([CH2:11][N:12]2[CH2:13][CH2:14][N:15]([C:16](=[O:17])[O:18][C:19]([CH3:20])([CH3:21])[CH3:22])[CH2:23][CH2:24]2)[cH:25]1>CC(=O)O.CCO.CN(C)c1ccc(P(C(C)(C)C)C(C)(C)C)cc1.CN(C)c1ccc(P(C(C)(C)C)C(C)(C)C)cc1.Cl[Pd]Cl.O.[K+]>[CH3:1][c:2]1[n:3][c:4](-[c:5]2[c:6]([F:7])[n:8][cH:9][c:10]([CH2:11][N:12]3[CH2:13][CH2:14][N:15]([C:16](=[O:17])[O:18][C:19]([CH3:20])([CH3:21])[CH3:22])[CH2:23][CH2:24]3)[cH:25]2)[c:26]2[n:27][cH:28][n:29]([CH:30]3[CH2:31][CH2:32][CH2:33][CH2:34][O:35]3)[c:36]2[n:37]1\"}",
"molecule": {
"id": "irhlbvcmj9dc1h5tikjxztpz",
"inchikey": "USMNKNIEDRFSCJ-UHFFFAOYSA-N",
"smiles": "Cc1nc(-c2cc(CN3CCN(C(=O)OC(C)(C)C)CC3)cnc2F)c2ncn(C3CCCCO3)c2n1"
},
"children": [
{
"id": "cmisc081g01vq5idd92vs10kv",
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"parentId": "cmisc081f01vp5iddnc5qxaay",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130079303A1;0639;1352083\",\"rsmi\":\"CC(C)O[B:19]([O:20]C(C)C)[O:21]C(C)C.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][N:11]([CH2:12][c:13]2[cH:14][n:15][c:16]([F:17])[cH:18][cH:22]2)[CH2:23][CH2:24]1>C1CCOC1.CC(C)NC(C)C.CC(C)NC(C)C.[Li+].[Li]CCCC>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][N:11]([CH2:12][c:13]2[cH:14][n:15][c:16]([F:17])[c:18]([B:19]([OH:20])[OH:21])[cH:22]2)[CH2:23][CH2:24]1\"}",
"molecule": {
"id": "psdq6psnzar0tr81ihtpfzbk",
"inchikey": "PMXPAGSGEARALL-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCN(Cc2cnc(F)c(B(O)O)c2)CC1"
},
"children": [
{
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"reactionHash": null,
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"metadata": "{\"ID\":\"US20130079303A1;0638;1352082\",\"rsmi\":\"Br[CH2:12][c:13]1[cH:14][cH:15][c:16]([F:17])[n:18][cH:19]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][NH:11][CH2:20][CH2:21]1>CN(C)C=O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][N:11]([CH2:12][c:13]2[cH:14][cH:15][c:16]([F:17])[n:18][cH:19]2)[CH2:20][CH2:21]1\"}",
"molecule": {
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},
"children": [
{
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"isLeaf": true,
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"molecule": {
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"smiles": "CC(C)(C)OC(=O)N1CCNCC1"
},
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},
{
"id": "cmisc081g01vx5iddcjdw7g69",
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"metadata": "{\"ID\":\"US20130079303A1;0637;1352081\",\"rsmi\":\"O=C1CCC(=O)N1[Br:7].[F:1][c:2]1[n:3][cH:4][c:5]([CH3:6])[cH:8][cH:9]1>ClC(Cl)(Cl)Cl.O=C(OOC(=O)c1ccccc1)c1ccccc1>[F:1][c:2]1[n:3][cH:4][c:5]([CH2:6][Br:7])[cH:8][cH:9]1\"}",
"molecule": {
"id": "v94q79vhva215yuaehzqrssp",
"inchikey": "IUJPAAPIEURDEZ-UHFFFAOYSA-N",
"smiles": "Fc1ccc(CBr)cn1"
},
"children": [
{
"id": "cmisc081h01w05idd0nzb3zlk",
"routeId": "cmisc081f01vo5iddyi9kbe3l",
"moleculeId": "le49trdnwclpw0g7rx1x5z13",
"parentId": "cmisc081g01vx5iddcjdw7g69",
"isLeaf": true,
"reactionHash": null,
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"smiles": "Cc1ccc(F)nc1"
},
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},
{
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"molecule": {
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"smiles": "O=C1CCC(=O)N1Br"
},
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}
]
}
]
},
{
"id": "cmisc081g01vt5iddegrml9j4",
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"metadata": null,
"molecule": {
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"inchikey": "NHDIQVFFNDKAQU-UHFFFAOYSA-N",
"smiles": "CC(C)OB(OC(C)C)OC(C)C"
},
"children": []
}
]
},
{
"id": "cmisc081g01vr5iddmwgm4xy2",
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"moleculeId": "r19hvogs71dnzvrgenz7otgz",
"parentId": "cmisc081f01vp5iddnc5qxaay",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130079303A1;0555;1352044\",\"rsmi\":\"[CH3:1][c:2]1[n:3][c:4]([Cl:5])[c:6]2[n:7][cH:8][nH:9][c:16]2[n:17]1.[CH:10]1=[CH:11][CH2:12][CH2:13][CH2:14][O:15]1>Cc1ccc(S(=O)(=O)O)cc1.ClCCl.O=C(O)O.[Na+]>[CH3:1][c:2]1[n:3][c:4]([Cl:5])[c:6]2[n:7][cH:8][n:9]([CH:10]3[CH2:11][CH2:12][CH2:13][CH2:14][O:15]3)[c:16]2[n:17]1\"}",
"molecule": {
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"smiles": "Cc1nc(Cl)c2ncn(C3CCCCO3)c2n1"
},
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{
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{
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"metadata": "{\"ID\":\"US20130079303A1;0554;1352043\",\"rsmi\":\"CCO[CH:8](O)O.[CH3:1][c:2]1[n:3][c:4]([Cl:5])[c:6]([NH2:7])[c:10]([NH2:9])[n:11]1>>[CH3:1][c:2]1[n:3][c:4]([Cl:5])[c:6]2[n:7][cH:8][nH:9][c:10]2[n:11]1\"}",
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{
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{
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}
]
}
]
}
}