Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC1(C)CC(=C(c2ccc(O)cc2)c2ccc(-c3ccccc3CO)cc2)CC(C)(C)C1
InChiKey
HQLHBMBRYHUEKB-UHFFFAOYSA-N
Route Signature
4ab5ccfff6c8d3941685ac1663038469bae407f73d614d48176066f39f97fd03
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0d2v01j3a8ddmlqgk7ej",
"signature": "b806350e58f42ba72bff8988c0e6b597d2168fb325a4fe84cd73f295839dd0a4",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0d2u01j0a8ddzp08gwaz",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-01931",
"moleculeId": "jhr7suv3nbtfj2hxbys34co0",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "jhr7suv3nbtfj2hxbys34co0",
"inchikey": "HQLHBMBRYHUEKB-UHFFFAOYSA-N",
"smiles": "CC1(C)CC(=C(c2ccc(O)cc2)c2ccc(-c3ccccc3CO)cc2)CC(C)(C)C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 3
},
"rootNode": {
"id": "cmisc0d2v01j4a8dduj14l9m1",
"routeId": "cmisc0d2v01j3a8ddmlqgk7ej",
"moleculeId": "jhr7suv3nbtfj2hxbys34co0",
"parentId": null,
"reactionStepId": "tyl7g6oukbpg0o5k5kliu8ip",
"isLeaf": false,
"molecule": {
"id": "jhr7suv3nbtfj2hxbys34co0",
"inchikey": "HQLHBMBRYHUEKB-UHFFFAOYSA-N",
"smiles": "CC1(C)CC(=C(c2ccc(O)cc2)c2ccc(-c3ccccc3CO)cc2)CC(C)(C)C1"
},
"reactionStep": {
"id": "tyl7g6oukbpg0o5k5kliu8ip",
"reactionHash": "0a533f02fd40b13134886c92ec39bf51f3bf269c4cc459d8354c1be80ee5832a",
"template": null,
"metadata": "{\"ID\":\"US20070213348A1;0582;495477\",\"rsmi\":\"C[O:21][C:20](=O)[c:19]1[c:18](-[c:17]2[cH:16][cH:15][c:14]([C:6](=[C:5]3[CH2:4][C:2]([CH3:1])([CH3:3])[CH2:32][C:29]([CH3:30])([CH3:31])[CH2:28]3)[c:7]3[cH:8][cH:9][c:10]([OH:11])[cH:12][cH:13]3)[cH:27][cH:26]2)[cH:25][cH:24][cH:23][cH:22]1>C1CCOC1.CCOC(C)=O.Cl.[Al+3].[HH].[HH].[HH].[HH].[Li+]>[CH3:1][C:2]1([CH3:3])[CH2:4][C:5](=[C:6]([c:7]2[cH:8][cH:9][c:10]([OH:11])[cH:12][cH:13]2)[c:14]2[cH:15][cH:16][c:17](-[c:18]3[c:19]([CH2:20][OH:21])[cH:22][cH:23][cH:24][cH:25]3)[cH:26][cH:27]2)[CH2:28][C:29]([CH3:30])([CH3:31])[CH2:32]1\"}"
},
"children": [
{
"id": "cmisc0d2v01j5a8ddq95jfncv",
"routeId": "cmisc0d2v01j3a8ddmlqgk7ej",
"moleculeId": "b5l57ah1mrmgrz0pxxbnrsdv",
"parentId": "cmisc0d2v01j4a8dduj14l9m1",
"reactionStepId": "lku6uypmtndpsgxqudfuztn0",
"isLeaf": false,
"molecule": {
"id": "b5l57ah1mrmgrz0pxxbnrsdv",
"inchikey": "PWZWFZIRTYHMFC-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccccc1-c1ccc(C(=C2CC(C)(C)CC(C)(C)C2)c2ccc(O)cc2)cc1"
},
"reactionStep": {
"id": "lku6uypmtndpsgxqudfuztn0",
"reactionHash": "74daa7c32d81b3956deea5c91ab149a9c89fe9b53bf8b795f7cf490418d10433",
"template": null,
"metadata": "{\"ID\":\"US20070213348A1;0579;495475\",\"rsmi\":\"Br[c:11]1[cH:12][cH:13][c:14]([C:15]([c:16]2[cH:17][cH:18][c:19]([OH:20])[cH:21][cH:22]2)=[C:23]2[CH2:24][C:25]([CH3:26])([CH3:27])[CH2:28][C:29]([CH3:30])([CH3:31])[CH2:32]2)[cH:33][cH:34]1.OB(O)[c:10]1[c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:6][cH:7][cH:8][cH:9]1>COCCOC.O=C(O)O.[Na+].[Na+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][cH:8][cH:9][c:10]1-[c:11]1[cH:12][cH:13][c:14]([C:15]([c:16]2[cH:17][cH:18][c:19]([OH:20])[cH:21][cH:22]2)=[C:23]2[CH2:24][C:25]([CH3:26])([CH3:27])[CH2:28][C:29]([CH3:30])([CH3:31])[CH2:32]2)[cH:33][cH:34]1\"}"
},
"children": [
{
"id": "cmisc0d2v01j6a8ddti8ttrmb",
"routeId": "cmisc0d2v01j3a8ddmlqgk7ej",
"moleculeId": "ayu3php425lvnloz9oz03w0x",
"parentId": "cmisc0d2v01j5a8ddq95jfncv",
"reactionStepId": "bh1sjoqlmy026k4f5r7aqh75",
"isLeaf": false,
"molecule": {
"id": "ayu3php425lvnloz9oz03w0x",
"inchikey": "QBUHASFAEIMRPX-UHFFFAOYSA-N",
"smiles": "CC1(C)CC(=C(c2ccc(O)cc2)c2ccc(Br)cc2)CC(C)(C)C1"
},
"reactionStep": {
"id": "bh1sjoqlmy026k4f5r7aqh75",
"reactionHash": "34fd23b1de3beb625314dd1b0e431e449a917933e14ed956e638506bbd3ef154",
"template": null,
"metadata": "{\"ID\":\"US20070213348A1;0241;495300\",\"rsmi\":\"O=[C:5]1[CH2:4][C:2]([CH3:1])([CH3:3])[CH2:25][C:22]([CH3:23])([CH3:24])[CH2:21]1.O=[C:6]([c:7]1[cH:8][cH:9][c:10]([OH:11])[cH:12][cH:13]1)[c:14]1[cH:15][cH:16][c:17]([Br:18])[cH:19][cH:20]1>C1CCOC1.Cl[Ti](Cl)(Cl)Cl.O=C(O)O.[K+].[K+].[Zn]>[CH3:1][C:2]1([CH3:3])[CH2:4][C:5](=[C:6]([c:7]2[cH:8][cH:9][c:10]([OH:11])[cH:12][cH:13]2)[c:14]2[cH:15][cH:16][c:17]([Br:18])[cH:19][cH:20]2)[CH2:21][C:22]([CH3:23])([CH3:24])[CH2:25]1\"}"
},
"children": [
{
"id": "cmisc0d2w01j8a8ddb8srmnc0",
"routeId": "cmisc0d2v01j3a8ddmlqgk7ej",
"moleculeId": "d68b2oczbtp6vmolhogo3w2u",
"parentId": "cmisc0d2v01j6a8ddti8ttrmb",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "d68b2oczbtp6vmolhogo3w2u",
"inchikey": "OQJMHUOCLRCSED-UHFFFAOYSA-N",
"smiles": "CC1(C)CC(=O)CC(C)(C)C1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0d2w01j9a8ddxosrbqtq",
"routeId": "cmisc0d2v01j3a8ddmlqgk7ej",
"moleculeId": "or8g4aikijgzivmtl7qp9ozi",
"parentId": "cmisc0d2v01j6a8ddti8ttrmb",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "or8g4aikijgzivmtl7qp9ozi",
"inchikey": "GCSYLFJQFPSOBR-UHFFFAOYSA-N",
"smiles": "O=C(c1ccc(O)cc1)c1ccc(Br)cc1"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisc0d2v01j7a8ddxlrpwas8",
"routeId": "cmisc0d2v01j3a8ddmlqgk7ej",
"moleculeId": "w9b5q4bob001vl6x3ghuz208",
"parentId": "cmisc0d2v01j5a8ddq95jfncv",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "w9b5q4bob001vl6x3ghuz208",
"inchikey": "ODAXNYMENLFYMY-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccccc1B(O)O"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}