Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CNC(=O)NC(=O)C(CC1CCC(OC2CCCCO2)C1)c1ccc(Cl)c(Cl)c1
InChiKey
OXOLRFNZBOZMPZ-UHFFFAOYSA-N
Route Content Hash
c78fe14e4820166cc396938a65fa21afdbe366880fd7fc298a14e1771426f807
Route Signature
06a84d6a6c2cdce2bdd9be9bb167e1f02df1ddcc243f4c64c9ee60de38be094e
Synthesis route with 3 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07rf00u75iddtaizxmm5",
"signature": "06a84d6a6c2cdce2bdd9be9bb167e1f02df1ddcc243f4c64c9ee60de38be094e",
"contentHash": "c78fe14e4820166cc396938a65fa21afdbe366880fd7fc298a14e1771426f807",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07rf00u65iddgh413drp",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-04077",
"moleculeId": "u2slyuzf1j0qtzyegt0gfrz6",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "u2slyuzf1j0qtzyegt0gfrz6",
"inchikey": "OXOLRFNZBOZMPZ-UHFFFAOYSA-N",
"smiles": "CNC(=O)NC(=O)C(CC1CCC(OC2CCCCO2)C1)c1ccc(Cl)c(Cl)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07rf00u85iddjzubbvnt",
"routeId": "cmisc07rf00u75iddtaizxmm5",
"moleculeId": "u2slyuzf1j0qtzyegt0gfrz6",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07259166B2;0272;801771\",\"rsmi\":\"CO[C:6](=[O:7])[CH:8]([CH2:9][CH:10]1[CH2:11][CH2:12][CH:13]([O:14][CH:15]2[CH2:16][CH2:17][CH2:18][CH2:19][O:20]2)[CH2:21]1)[c:22]1[cH:23][c:24]([Cl:25])[c:26]([Cl:27])[cH:28][cH:29]1.[CH3:1][NH:2][C:3](=[O:4])[NH2:5]>CO.CO.CO.[Mg+2]>[CH3:1][NH:2][C:3](=[O:4])[NH:5][C:6](=[O:7])[CH:8]([CH2:9][CH:10]1[CH2:11][CH2:12][CH:13]([O:14][CH:15]2[CH2:16][CH2:17][CH2:18][CH2:19][O:20]2)[CH2:21]1)[c:22]1[cH:23][c:24]([Cl:25])[c:26]([Cl:27])[cH:28][cH:29]1\"}",
"molecule": {
"id": "u2slyuzf1j0qtzyegt0gfrz6",
"inchikey": "OXOLRFNZBOZMPZ-UHFFFAOYSA-N",
"smiles": "CNC(=O)NC(=O)C(CC1CCC(OC2CCCCO2)C1)c1ccc(Cl)c(Cl)c1"
},
"children": [
{
"id": "cmisc07rf00u95iddwahvcbo6",
"routeId": "cmisc07rf00u75iddtaizxmm5",
"moleculeId": "frpbw4w70r5smcsmoho5ve15",
"parentId": "cmisc07rf00u85iddjzubbvnt",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "frpbw4w70r5smcsmoho5ve15",
"inchikey": "XGEGHDBEHXKFPX-UHFFFAOYSA-N",
"smiles": "CNC(=N)O"
},
"children": []
},
{
"id": "cmisc07rg00ua5iddwyj5my3c",
"routeId": "cmisc07rf00u75iddtaizxmm5",
"moleculeId": "paqva06rlk092w4rj8f5b95u",
"parentId": "cmisc07rf00u85iddjzubbvnt",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07259166B2;0271;801770\",\"rsmi\":\"I[CH2:6][CH:7]1[CH2:8][CH2:9][CH:10]([O:11][CH:12]2[CH2:13][CH2:14][CH2:15][CH2:16][O:17]2)[CH2:18]1.[CH3:1][O:2][C:3](=[O:4])[CH2:5][c:19]1[cH:20][c:21]([Cl:22])[c:23]([Cl:24])[cH:25][cH:26]1>C1CCOC1.CC(C)NC(C)C.CN1CCCN(C)C1=O.CN1CCCN(C)C1=O.[Li+]>[CH3:1][O:2][C:3](=[O:4])[CH:5]([CH2:6][CH:7]1[CH2:8][CH2:9][CH:10]([O:11][CH:12]2[CH2:13][CH2:14][CH2:15][CH2:16][O:17]2)[CH2:18]1)[c:19]1[cH:20][c:21]([Cl:22])[c:23]([Cl:24])[cH:25][cH:26]1\"}",
"molecule": {
"id": "paqva06rlk092w4rj8f5b95u",
"inchikey": "KYEDKMOOLHVUSO-UHFFFAOYSA-N",
"smiles": "COC(=O)C(CC1CCC(OC2CCCCO2)C1)c1ccc(Cl)c(Cl)c1"
},
"children": [
{
"id": "cmisc07rg00ub5idd6qd8bq3v",
"routeId": "cmisc07rf00u75iddtaizxmm5",
"moleculeId": "elz8auyu1tmr27xxzrodez56",
"parentId": "cmisc07rg00ua5iddwyj5my3c",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07259166B2;0130;801696\",\"rsmi\":\"O[C:3](=[O:4])[CH2:5][c:6]1[cH:7][c:8]([Cl:9])[c:10]([Cl:11])[cH:12][cH:13]1.[CH3:1][OH:2]>O=S(=O)(O)O>[CH3:1][O:2][C:3](=[O:4])[CH2:5][c:6]1[cH:7][c:8]([Cl:9])[c:10]([Cl:11])[cH:12][cH:13]1\"}",
"molecule": {
"id": "elz8auyu1tmr27xxzrodez56",
"inchikey": "FWVOAIHAIWHHDM-UHFFFAOYSA-N",
"smiles": "COC(=O)Cc1ccc(Cl)c(Cl)c1"
},
"children": [
{
"id": "cmisc07rg00ud5idd1a1yfcm7",
"routeId": "cmisc07rf00u75iddtaizxmm5",
"moleculeId": "y790ioi31weqeg9ahm6kojx2",
"parentId": "cmisc07rg00ub5idd6qd8bq3v",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "y790ioi31weqeg9ahm6kojx2",
"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
"children": []
},
{
"id": "cmisc07rg00ue5iddeh5vnv2v",
"routeId": "cmisc07rf00u75iddtaizxmm5",
"moleculeId": "t2jfu8dm3ofj6tkr3wbe8b41",
"parentId": "cmisc07rg00ub5idd6qd8bq3v",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "t2jfu8dm3ofj6tkr3wbe8b41",
"inchikey": "ZOUPGSMSNQLUNW-UHFFFAOYSA-N",
"smiles": "O=C(O)Cc1ccc(Cl)c(Cl)c1"
},
"children": []
}
]
},
{
"id": "cmisc07rg00uc5iddandr3ekn",
"routeId": "cmisc07rf00u75iddtaizxmm5",
"moleculeId": "wa8oyczohuqq4svao26nv7b7",
"parentId": "cmisc07rg00ua5iddwyj5my3c",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07259166B2;0270;801769\",\"rsmi\":\"[CH:8]1=[CH:9][CH2:10][CH2:11][CH2:12][O:13]1.[I:1][CH2:2][CH:3]1[CH2:4][CH2:5][CH:6]([OH:7])[CH2:14]1>Cc1ccc(S(=O)(=O)O)cc1.ClCCl.c1ccncc1>[I:1][CH2:2][CH:3]1[CH2:4][CH2:5][CH:6]([O:7][CH:8]2[CH2:9][CH2:10][CH2:11][CH2:12][O:13]2)[CH2:14]1\"}",
"molecule": {
"id": "wa8oyczohuqq4svao26nv7b7",
"inchikey": "YTDPWKQTHALLDD-UHFFFAOYSA-N",
"smiles": "ICC1CCC(OC2CCCCO2)C1"
},
"children": [
{
"id": "cmisc07rg00uf5idddy3k7ta9",
"routeId": "cmisc07rf00u75iddtaizxmm5",
"moleculeId": "jwu3425g2mj2nva7lfx9hxmy",
"parentId": "cmisc07rg00uc5iddandr3ekn",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jwu3425g2mj2nva7lfx9hxmy",
"inchikey": "BUDQDWGNQVEFAC-UHFFFAOYSA-N",
"smiles": "C1=COCCC1"
},
"children": []
},
{
"id": "cmisc07rg00ug5iddqagmpro4",
"routeId": "cmisc07rf00u75iddtaizxmm5",
"moleculeId": "btunzwrhm8pqtdkec0u6tr7n",
"parentId": "cmisc07rg00uc5iddandr3ekn",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "btunzwrhm8pqtdkec0u6tr7n",
"inchikey": "SBXXQUQEMOCRDI-UHFFFAOYSA-N",
"smiles": "OC1CCC(CI)C1"
},
"children": []
}
]
}
]
}
]
}
}