Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Clc1ccc(-c2cc(Br)sc2COC2CCCCO2)cc1
InChiKey
CXFPCCUPGIWWLC-UHFFFAOYSA-N
Route Signature
ae65b70b1195e045ee09ead524e4598c9fd323a83dcd4a46a175b9c6b5cc3826
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc006d01y019ddt7i75rsv",
"signature": "ae65b70b1195e045ee09ead524e4598c9fd323a83dcd4a46a175b9c6b5cc3826",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc006c01xz19ddonypcb3n",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-05298",
"moleculeId": "ffvhjt8snmzfdm9lc62hes09",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "ffvhjt8snmzfdm9lc62hes09",
"inchikey": "CXFPCCUPGIWWLC-UHFFFAOYSA-N",
"smiles": "Clc1ccc(-c2cc(Br)sc2COC2CCCCO2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc006d01y119ddi50ug9mu",
"routeId": "cmisc006d01y019ddt7i75rsv",
"moleculeId": "ffvhjt8snmzfdm9lc62hes09",
"parentId": null,
"reactionStepId": "vrt85u6ak8xvj1gwcadw8pk7",
"isLeaf": false,
"molecule": {
"id": "ffvhjt8snmzfdm9lc62hes09",
"inchikey": "CXFPCCUPGIWWLC-UHFFFAOYSA-N",
"smiles": "Clc1ccc(-c2cc(Br)sc2COC2CCCCO2)cc1"
},
"reactionStep": {
"id": "vrt85u6ak8xvj1gwcadw8pk7",
"reactionHash": "c8ae19cd35e8b17541b278ab6f88a7bca30dd21e06291957ced400e7a61a0454",
"template": null,
"metadata": "{\"ID\":\"US09067898B1;1074;1632921\",\"rsmi\":\"[CH:10]1=[CH:11][CH2:12][CH2:13][CH2:14][O:15]1.[Cl:1][c:2]1[cH:3][cH:4][c:5](-[c:6]2[c:7]([CH2:8][OH:9])[s:16][c:17]([Br:18])[cH:19]2)[cH:20][cH:21]1>Cc1ccc(S(=O)(=O)O)cc1.ClCCl.c1ccncc1>[Cl:1][c:2]1[cH:3][cH:4][c:5](-[c:6]2[c:7]([CH2:8][O:9][CH:10]3[CH2:11][CH2:12][CH2:13][CH2:14][O:15]3)[s:16][c:17]([Br:18])[cH:19]2)[cH:20][cH:21]1\"}"
},
"children": [
{
"id": "cmisc006d01y219dded634kho",
"routeId": "cmisc006d01y019ddt7i75rsv",
"moleculeId": "jwu3425g2mj2nva7lfx9hxmy",
"parentId": "cmisc006d01y119ddi50ug9mu",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "jwu3425g2mj2nva7lfx9hxmy",
"inchikey": "BUDQDWGNQVEFAC-UHFFFAOYSA-N",
"smiles": "C1=COCCC1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc006e01y319ddqbnosvkr",
"routeId": "cmisc006d01y019ddt7i75rsv",
"moleculeId": "bk6b69ih8ickrf0n87ua80ti",
"parentId": "cmisc006d01y119ddi50ug9mu",
"reactionStepId": "jwbvnbarz7njsjwsd8omgs6o",
"isLeaf": false,
"molecule": {
"id": "bk6b69ih8ickrf0n87ua80ti",
"inchikey": "KOAVOYUAZYGMKI-UHFFFAOYSA-N",
"smiles": "OCc1sc(Br)cc1-c1ccc(Cl)cc1"
},
"reactionStep": {
"id": "jwbvnbarz7njsjwsd8omgs6o",
"reactionHash": "daf0054db841a692c7adae9783954363b55d0985f9b8510b6eefefce2ed5d9c3",
"template": null,
"metadata": "{\"ID\":\"US09067898B1;1072;1632920\",\"rsmi\":\"O=C1CCC(=O)N1[Br:14].[OH:1][CH2:2][c:3]1[c:4](-[c:5]2[cH:6][cH:7][c:8]([Cl:9])[cH:10][cH:11]2)[cH:12][cH:13][s:15]1>CCOC(C)=O.CN(C)C=O>[OH:1][CH2:2][c:3]1[c:4](-[c:5]2[cH:6][cH:7][c:8]([Cl:9])[cH:10][cH:11]2)[cH:12][c:13]([Br:14])[s:15]1\"}"
},
"children": [
{
"id": "cmisc006e01y419ddpi0wwolp",
"routeId": "cmisc006d01y019ddt7i75rsv",
"moleculeId": "lk19umm8fdaaxtl1jqdxm7dp",
"parentId": "cmisc006e01y319ddqbnosvkr",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "lk19umm8fdaaxtl1jqdxm7dp",
"inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Br"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc006e01y519ddoi4t67mk",
"routeId": "cmisc006d01y019ddt7i75rsv",
"moleculeId": "iupxhrw6yyhro82fqbktfdgm",
"parentId": "cmisc006e01y319ddqbnosvkr",
"reactionStepId": "ohucxwowmxa2ag8jx9dcpjvb",
"isLeaf": false,
"molecule": {
"id": "iupxhrw6yyhro82fqbktfdgm",
"inchikey": "VWQRYSCNHZDXDK-UHFFFAOYSA-N",
"smiles": "OCc1sccc1-c1ccc(Cl)cc1"
},
"reactionStep": {
"id": "ohucxwowmxa2ag8jx9dcpjvb",
"reactionHash": "13c5d84438dfca900200cdb118a3e4f6d2e6503b5695983f42526ca6f278a02b",
"template": null,
"metadata": "{\"ID\":\"US09067898B1;1052;1632913\",\"rsmi\":\"[O:1]=[CH:2][c:3]1[c:4](-[c:5]2[cH:6][cH:7][c:8]([Cl:9])[cH:10][cH:11]2)[cH:12][cH:13][s:14]1>C1CCOC1.[Al+3].[HH].[HH].[HH].[HH].[Li+]>[OH:1][CH2:2][c:3]1[c:4](-[c:5]2[cH:6][cH:7][c:8]([Cl:9])[cH:10][cH:11]2)[cH:12][cH:13][s:14]1\"}"
},
"children": [
{
"id": "cmisc006e01y619ddnpnpi3fm",
"routeId": "cmisc006d01y019ddt7i75rsv",
"moleculeId": "pzz11fzsqipocuw4wccwocid",
"parentId": "cmisc006e01y519ddoi4t67mk",
"reactionStepId": "ekbwjh7jzei64sxokzng43az",
"isLeaf": false,
"molecule": {
"id": "pzz11fzsqipocuw4wccwocid",
"inchikey": "UFAAJIYLVHUDFG-UHFFFAOYSA-N",
"smiles": "O=Cc1sccc1-c1ccc(Cl)cc1"
},
"reactionStep": {
"id": "ekbwjh7jzei64sxokzng43az",
"reactionHash": "9c8b188b4a0e0e3fc4b60a418770793b41df2390cb3a056dcc50b488b3ef2056",
"template": null,
"metadata": "{\"ID\":\"US09067898B1;1050;1632912\",\"rsmi\":\"Br[c:4]1[c:3]([CH:2]=[O:1])[s:14][cH:13][cH:12]1.OB(O)[c:5]1[cH:6][cH:7][c:8]([Cl:9])[cH:10][cH:11]1>COCCOC.O.O=C(O)O.[Na+].[Na+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[O:1]=[CH:2][c:3]1[c:4](-[c:5]2[cH:6][cH:7][c:8]([Cl:9])[cH:10][cH:11]2)[cH:12][cH:13][s:14]1\"}"
},
"children": [
{
"id": "cmisc006e01y719ddgesqgcyt",
"routeId": "cmisc006d01y019ddt7i75rsv",
"moleculeId": "d696hkifybq4xpee4canmzcd",
"parentId": "cmisc006e01y619ddnpnpi3fm",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "d696hkifybq4xpee4canmzcd",
"inchikey": "BCZHCWCOQDRYGS-UHFFFAOYSA-N",
"smiles": "O=Cc1sccc1Br"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc006e01y819ddxoj23t6h",
"routeId": "cmisc006d01y019ddt7i75rsv",
"moleculeId": "be7hnmydugpfudsasrp2ct3h",
"parentId": "cmisc006e01y619ddnpnpi3fm",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "be7hnmydugpfudsasrp2ct3h",
"inchikey": "CAYQIZIAYYNFCS-UHFFFAOYSA-N",
"smiles": "OB(O)c1ccc(Cl)cc1"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
}