Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
N[C@H]1CCCN(c2c(NC(=O)c3csc(-c4c(F)cccc4F)n3)cnc3c2CCC3)C1
InChiKey
VOBQOUPWPGMYQS-ZDUSSCGKSA-N
Route Content Hash
0611dee3a22ed3c076e4bd16621ca7fd70feaeaa526695c92b9fab3520fa003d
Route Signature
134e87560f91457e691bf9e6064247d3b0a3035c6ed3bb4f41105109f5b9e7ca
Synthesis route with 8 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc045b00j43oddcsnu6z6c",
"signature": "134e87560f91457e691bf9e6064247d3b0a3035c6ed3bb4f41105109f5b9e7ca",
"contentHash": "0611dee3a22ed3c076e4bd16621ca7fd70feaeaa526695c92b9fab3520fa003d",
"length": 8,
"isConvergent": true
},
"target": {
"id": "cmisc045a00j33oddqfa0eriv",
"benchmarkSetId": "cmisc03z600003oddt8xnrkvq",
"targetId": "n5-00561",
"moleculeId": "k13msivngpuvzr68jl3t5mgd",
"routeLength": 8,
"isConvergent": true,
"metadata": "{}",
"molecule": {
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"inchikey": "VOBQOUPWPGMYQS-ZDUSSCGKSA-N",
"smiles": "N[C@H]1CCCN(c2c(NC(=O)c3csc(-c4c(F)cccc4F)n3)cnc3c2CCC3)C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"moleculeId": "k13msivngpuvzr68jl3t5mgd",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150329534A1;0657;1787224\",\"rsmi\":\"CC(C)(C)OC(=O)[NH:1][C@H:2]1[CH2:3][CH2:4][CH2:5][N:6]([c:7]2[c:8]3[c:12]([n:13][cH:14][c:15]2[NH:16][C:17](=[O:18])[c:19]2[cH:20][s:21][c:22](-[c:23]4[c:24]([F:25])[cH:26][cH:27][cH:28][c:29]4[F:30])[n:31]2)[CH2:11][CH2:10][CH2:9]3)[CH2:32]1>CO.ClCCl.O=C(O)C(F)(F)F.N.O>[NH2:1][C@H:2]1[CH2:3][CH2:4][CH2:5][N:6]([c:7]2[c:8]3[c:12]([n:13][cH:14][c:15]2[NH:16][C:17](=[O:18])[c:19]2[cH:20][s:21][c:22](-[c:23]4[c:24]([F:25])[cH:26][cH:27][cH:28][c:29]4[F:30])[n:31]2)[CH2:11][CH2:10][CH2:9]3)[CH2:32]1\"}",
"molecule": {
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"smiles": "N[C@H]1CCCN(c2c(NC(=O)c3csc(-c4c(F)cccc4F)n3)cnc3c2CCC3)C1"
},
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"molecule": {
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},
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},
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{
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"metadata": "{\"ID\":\"US20150329534A1;0652;1787221\",\"rsmi\":\"Cl[c:14]1[c:15]2[c:19]([n:20][cH:21][c:22]1[N+:23](=[O:24])[O-:25])[CH2:18][CH2:17][CH2:16]2.[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][CH2:26]1>CC(C)O.CCN(CC)CC>[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:19]([n:20][cH:21][c:22]2[N+:23](=[O:24])[O-:25])[CH2:18][CH2:17][CH2:16]3)[CH2:26]1\"}",
"molecule": {
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{
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"metadata": "{\"ID\":\"US20150329534A1;0650;1787220\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:13].O[c:12]1[c:4]([N+:2](=[O:1])[O-:3])[cH:5][n:6][c:7]2[c:11]1[CH2:10][CH2:9][CH2:8]2>>[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][n:6][c:7]2[c:11]([c:12]1[Cl:13])[CH2:10][CH2:9][CH2:8]2\"}",
"molecule": {
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"smiles": "O=[N+]([O-])c1cnc2c(c1Cl)CCC2"
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{
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"metadata": "{\"ID\":\"US20150329534A1;0648;1787219\",\"rsmi\":\"C[O:13][c:12]1[c:4]([N+:2](=[O:1])[O-:3])[cH:5][n:6][c:7]2[c:11]1[CH2:10][CH2:9][CH2:8]2>Br.CC(=O)O>[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][n:6][c:7]2[c:11]([c:12]1[OH:13])[CH2:10][CH2:9][CH2:8]2\"}",
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{
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{
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{
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}