Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCCO)S(C)(=O)=O)c(Br)cc12
InChiKey
MYVJGEFVKJDAHN-UHFFFAOYSA-N
Route Content Hash
54fa598e10d16a43eeeac4e3109829a2c3be41abf608f82aa5b2ea62d48045cc
Route Signature
c0bb619fe4440ce1f883d0aed15c050073d04b70aa3cd8145b1d406fc1345662
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0avo03ql7qddh45dk64a",
"signature": "c0bb619fe4440ce1f883d0aed15c050073d04b70aa3cd8145b1d406fc1345662",
"contentHash": "54fa598e10d16a43eeeac4e3109829a2c3be41abf608f82aa5b2ea62d48045cc",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0avo03qk7qdddtmal1f4",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-03073",
"moleculeId": "hhseezypaw5to2rt83v7mb9n",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "hhseezypaw5to2rt83v7mb9n",
"inchikey": "MYVJGEFVKJDAHN-UHFFFAOYSA-N",
"smiles": "CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCCO)S(C)(=O)=O)c(Br)cc12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"routeId": "cmisc0avo03ql7qddh45dk64a",
"moleculeId": "hhseezypaw5to2rt83v7mb9n",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120328569A1;0740;1314202\",\"rsmi\":\"Br[CH2:22][CH2:23][CH2:24][OH:25].[CH3:1][NH:2][C:3](=[O:4])[c:5]1[c:6](-[c:7]2[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]2)[o:14][c:15]2[c:16]1[cH:17][c:18]([Br:19])[c:20]([NH:21][S:26]([CH3:27])(=[O:28])=[O:29])[cH:30]2>CN(C)C=O.O=C(O)O.[K+].[K+]>[CH3:1][NH:2][C:3](=[O:4])[c:5]1[c:6](-[c:7]2[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]2)[o:14][c:15]2[c:16]1[cH:17][c:18]([Br:19])[c:20]([N:21]([CH2:22][CH2:23][CH2:24][OH:25])[S:26]([CH3:27])(=[O:28])=[O:29])[cH:30]2\"}",
"molecule": {
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"smiles": "CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCCO)S(C)(=O)=O)c(Br)cc12"
},
"children": [
{
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"metadata": "{\"ID\":\"US20120328569A1;0737;1314201\",\"rsmi\":\"O[C:3](=[O:4])[c:5]1[c:6](-[c:7]2[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]2)[o:14][c:15]2[c:16]1[cH:17][c:18]([Br:19])[c:20]([NH:21][S:22]([CH3:23])(=[O:24])=[O:25])[cH:26]2.[CH3:1][NH2:2]>CCN(CC)CC.CCN=C=NCCCN(C)C.CCOC(C)=O.CN(C)C=O.Cl.On1nnc2ccccc21>[CH3:1][NH:2][C:3](=[O:4])[c:5]1[c:6](-[c:7]2[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]2)[o:14][c:15]2[c:16]1[cH:17][c:18]([Br:19])[c:20]([NH:21][S:22]([CH3:23])(=[O:24])=[O:25])[cH:26]2\"}",
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"smiles": "CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(NS(C)(=O)=O)c(Br)cc12"
},
"children": [
{
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"molecule": {
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"smiles": "CN"
},
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{
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"metadata": "{\"ID\":\"US20120328569A1;0735;1314200\",\"rsmi\":\"C[O:16][C:14]([c:13]1[c:9]2[c:8]([cH:7][c:6]([NH:5][S:2]([CH3:1])(=[O:3])=[O:4])[c:11]([Br:12])[cH:10]2)[o:25][c:17]1-[c:18]1[cH:19][cH:20][c:21]([F:22])[cH:23][cH:24]1)=[O:15]>C1COCCO1.Cl.O.O.[Li]O>[CH3:1][S:2](=[O:3])(=[O:4])[NH:5][c:6]1[cH:7][c:8]2[c:9]([cH:10][c:11]1[Br:12])[c:13]([C:14](=[O:15])[OH:16])[c:17](-[c:18]1[cH:19][cH:20][c:21]([F:22])[cH:23][cH:24]1)[o:25]2\"}",
"molecule": {
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"inchikey": "ZUSGVKWOCGGFKZ-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Nc1cc2oc(-c3ccc(F)cc3)c(C(=O)O)c2cc1Br"
},
"children": [
{
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"metadata": "{\"ID\":\"US20120328569A1;0625;1314180\",\"rsmi\":\"Cl[S:22]([CH3:23])(=[O:24])=[O:25].[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6](-[c:7]2[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]2)[o:14][c:15]2[c:16]1[cH:17][c:18]([Br:19])[c:20]([NH2:21])[cH:26]2>ClCCl.O.c1ccncc1>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6](-[c:7]2[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]2)[o:14][c:15]2[c:16]1[cH:17][c:18]([Br:19])[c:20]([NH:21][S:22]([CH3:23])(=[O:24])=[O:25])[cH:26]2\"}",
"molecule": {
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"inchikey": "AJVHBVZWVMQACW-UHFFFAOYSA-N",
"smiles": "COC(=O)c1c(-c2ccc(F)cc2)oc2cc(NS(C)(=O)=O)c(Br)cc12"
},
"children": [
{
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"metadata": "{\"ID\":\"US20120328569A1;0668;1314190\",\"rsmi\":\"O=[N+:21]([O-])[c:20]1[c:18]([Br:19])[cH:17][c:16]2[c:5]([C:3]([O:2][CH3:1])=[O:4])[c:6](-[c:7]3[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]3)[o:14][c:15]2[cH:22]1>C1CCOC1.CO.O.Cl.[Fe].N>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6](-[c:7]2[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]2)[o:14][c:15]2[c:16]1[cH:17][c:18]([Br:19])[c:20]([NH2:21])[cH:22]2\"}",
"molecule": {
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"inchikey": "SWPMAUCXSDOOPO-UHFFFAOYSA-N",
"smiles": "COC(=O)c1c(-c2ccc(F)cc2)oc2cc(N)c(Br)cc12"
},
"children": [
{
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"metadata": "{\"ID\":\"US20120328569A1;0620;1314179\",\"rsmi\":\"O=[N+:21]([OH:22])[O-:23].[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6](-[c:7]2[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]2)[o:14][c:15]2[c:16]1[cH:17][c:18]([Br:19])[cH:20][cH:24]2>ClC(Cl)Cl>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6](-[c:7]2[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]2)[o:14][c:15]2[c:16]1[cH:17][c:18]([Br:19])[c:20]([N+:21](=[O:22])[O-:23])[cH:24]2\"}",
"molecule": {
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"smiles": "COC(=O)c1c(-c2ccc(F)cc2)oc2cc([N+](=O)[O-])c(Br)cc12"
},
"children": [
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{
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{
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{
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}
}