Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COCOc1cc(C)c(-c2cccc(COc3ccc4c(c3)-c3ccccc3C4=O)c2C)c(C)c1
InChiKey
RDXIOVDZIDLXAV-UHFFFAOYSA-N
Route Content Hash
71bb0269101730cef2394adddf82d2501f5f18271b0039e239624d5044ddd571
Route Signature
196d2b5bb020d67ddcb122c2a13fc8433a5b47586af77c3d954aed602f076fa8
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": "cmisbzwzj0174zfdd0g9vcx1n",
"signature": "196d2b5bb020d67ddcb122c2a13fc8433a5b47586af77c3d954aed602f076fa8",
"contentHash": "71bb0269101730cef2394adddf82d2501f5f18271b0039e239624d5044ddd571",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisc0fz401jpboddxnw118ib",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-00241",
"moleculeId": "lpn6653ose0qh5j3ugv93sbi",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "lpn6653ose0qh5j3ugv93sbi",
"inchikey": "RDXIOVDZIDLXAV-UHFFFAOYSA-N",
"smiles": "COCOc1cc(C)c(-c2cccc(COc3ccc4c(c3)-c3ccccc3C4=O)c2C)c(C)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 4
},
"rootNode": {
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"routeId": "cmisbzwzj0174zfdd0g9vcx1n",
"moleculeId": "lpn6653ose0qh5j3ugv93sbi",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120035196A1;0393;1178076\",\"rsmi\":\"F[c:16]1[cH:17][c:18]2[c:19]([cH:20][cH:21]1)[C:22](=[O:23])[c:24]1[cH:25][cH:26][cH:27][cH:28][c:29]1-2.[CH3:1][O:2][CH2:3][O:4][c:5]1[cH:6][c:7]([CH3:8])[c:9](-[c:10]2[c:11]([CH3:12])[c:13]([CH2:14][OH:15])[cH:30][cH:31][cH:32]2)[c:33]([CH3:34])[cH:35]1>CN(C)C=O.O.[HH].[Na+]>[CH3:1][O:2][CH2:3][O:4][c:5]1[cH:6][c:7]([CH3:8])[c:9](-[c:10]2[c:11]([CH3:12])[c:13]([CH2:14][O:15][c:16]3[cH:17][c:18]4[c:19]([cH:20][cH:21]3)[C:22](=[O:23])[c:24]3[cH:25][cH:26][cH:27][cH:28][c:29]3-4)[cH:30][cH:31][cH:32]2)[c:33]([CH3:34])[cH:35]1\"}",
"molecule": {
"id": "lpn6653ose0qh5j3ugv93sbi",
"inchikey": "RDXIOVDZIDLXAV-UHFFFAOYSA-N",
"smiles": "COCOc1cc(C)c(-c2cccc(COc3ccc4c(c3)-c3ccccc3C4=O)c2C)c(C)c1"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120035196A1;0391;1178075\",\"rsmi\":\"CO[C:14]([c:13]1[c:11]([CH3:12])[c:10](-[c:9]2[c:7]([CH3:8])[cH:6][c:5]([O:4][CH2:3][O:2][CH3:1])[cH:21][c:19]2[CH3:20])[cH:18][cH:17][cH:16]1)=[O:15]>C1CCOC1.[Al+3].[HH].[HH].[HH].[HH].[Li+]>[CH3:1][O:2][CH2:3][O:4][c:5]1[cH:6][c:7]([CH3:8])[c:9](-[c:10]2[c:11]([CH3:12])[c:13]([CH2:14][OH:15])[cH:16][cH:17][cH:18]2)[c:19]([CH3:20])[cH:21]1\"}",
"molecule": {
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"inchikey": "IIMZVUVYRKMUPE-UHFFFAOYSA-N",
"smiles": "COCOc1cc(C)c(-c2cccc(CO)c2C)c(C)c1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20120035196A1;0387;1178073\",\"rsmi\":\"Br[c:10]1[c:11]([CH3:12])[c:13]([C:14](=[O:15])[O:16][CH3:17])[cH:18][cH:19][cH:20]1.OB(O)[c:9]1[c:7]([CH3:8])[cH:6][c:5]([O:4][CH2:3][O:2][CH3:1])[cH:23][c:21]1[CH3:22]>CC(=O)O.CC(=O)O.COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1.Cc1ccccc1.O.O=P(O)(O)O.[K+].[K+].[K+].[Pd+2]>[CH3:1][O:2][CH2:3][O:4][c:5]1[cH:6][c:7]([CH3:8])[c:9](-[c:10]2[c:11]([CH3:12])[c:13]([C:14](=[O:15])[O:16][CH3:17])[cH:18][cH:19][cH:20]2)[c:21]([CH3:22])[cH:23]1\"}",
"molecule": {
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},
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"metadata": "{\"ID\":\"US20120035196A1;0385;1178071\",\"rsmi\":\"O[C:3](=[O:4])[c:5]1[c:6]([CH3:7])[c:8]([Br:9])[cH:10][cH:11][cH:12]1.[CH3:1][OH:2]>O=S(=O)(O)O>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([CH3:7])[c:8]([Br:9])[cH:10][cH:11][cH:12]1\"}",
"molecule": {
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"smiles": "COC(=O)c1cccc(Br)c1C"
},
"children": [
{
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"moleculeId": "y790ioi31weqeg9ahm6kojx2",
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"isLeaf": true,
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"molecule": {
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"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
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{
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"moleculeId": "lvefzdrhrkrsre9bx7vof01o",
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"molecule": {
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},
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{
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"metadata": "{\"ID\":\"US20120035196A1;0384;1178070\",\"rsmi\":\"Br[c:9]1[c:7]([CH3:8])[cH:6][c:5]([O:4][CH2:3][O:2][CH3:1])[cH:15][c:13]1[CH3:14].CC(C)O[B:10]([O:11]C(C)C)[O:12]C(C)C>C1CCOC1.CCCCCC.[Li]CCCC>[CH3:1][O:2][CH2:3][O:4][c:5]1[cH:6][c:7]([CH3:8])[c:9]([B:10]([OH:11])[OH:12])[c:13]([CH3:14])[cH:15]1\"}",
"molecule": {
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"smiles": "COCOc1cc(C)c(B(O)O)c(C)c1"
},
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{
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{
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}
}