Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(=O)C(C)n1ccc2cc(OCCCOc3ccc(C(N)=S)cn3)ccc21
InChiKey
XPJLXCYHNHHXIU-UHFFFAOYSA-N
Route Content Hash
932a8dce63bf71c35803bfc2b414351e6a8413576ca75bde7ed0c90cbe98671c
Route Signature
72428ca28d9d0d54c6d0e0fdb512c33880ea84cdbb49690955fd8c40a81631bf
Synthesis route with 4 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07y501jf5iddswhpx3c6",
"signature": "72428ca28d9d0d54c6d0e0fdb512c33880ea84cdbb49690955fd8c40a81631bf",
"contentHash": "932a8dce63bf71c35803bfc2b414351e6a8413576ca75bde7ed0c90cbe98671c",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc07y401je5idd9x5rxnhx",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-02300",
"moleculeId": "dfbnnuzz5ahoo9ioiobskyya",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "dfbnnuzz5ahoo9ioiobskyya",
"inchikey": "XPJLXCYHNHHXIU-UHFFFAOYSA-N",
"smiles": "COC(=O)C(C)n1ccc2cc(OCCCOc3ccc(C(N)=S)cn3)ccc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07y501jg5iddljzh7snz",
"routeId": "cmisc07y501jf5iddswhpx3c6",
"moleculeId": "dfbnnuzz5ahoo9ioiobskyya",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090298854A1;0387;798893\",\"rsmi\":\"[CH3:1][O:2][C:3](=[O:4])[CH:5]([CH3:6])[n:7]1[cH:8][cH:9][c:10]2[cH:11][c:12]([O:13][CH2:14][CH2:15][CH2:16][O:17][c:18]3[n:19][cH:20][c:21]([C:22]#[N:23])[cH:25][cH:26]3)[cH:27][cH:28][c:29]12.[SH2:24]>CCNCC.CN(C)C=O>[CH3:1][O:2][C:3](=[O:4])[CH:5]([CH3:6])[n:7]1[cH:8][cH:9][c:10]2[cH:11][c:12]([O:13][CH2:14][CH2:15][CH2:16][O:17][c:18]3[n:19][cH:20][c:21]([C:22]([NH2:23])=[S:24])[cH:25][cH:26]3)[cH:27][cH:28][c:29]12\"}",
"molecule": {
"id": "dfbnnuzz5ahoo9ioiobskyya",
"inchikey": "XPJLXCYHNHHXIU-UHFFFAOYSA-N",
"smiles": "COC(=O)C(C)n1ccc2cc(OCCCOc3ccc(C(N)=S)cn3)ccc21"
},
"children": [
{
"id": "cmisc07y501jh5iddzq6sv8fx",
"routeId": "cmisc07y501jf5iddswhpx3c6",
"moleculeId": "ds0tpz640w8vd4rifnwvtnlp",
"parentId": "cmisc07y501jg5iddljzh7snz",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090298854A1;0385;798892\",\"rsmi\":\"O[c:12]1[cH:11][c:10]2[cH:9][cH:8][n:7]([CH:5]([C:3]([O:2][CH3:1])=[O:4])[CH3:6])[c:28]2[cH:27][cH:26]1.[OH:13][CH2:14][CH2:15][CH2:16][O:17][c:18]1[n:19][cH:20][c:21]([C:22]#[N:23])[cH:24][cH:25]1>ClCCl.O=C(N=NC(=O)N1CCCCC1)N1CCCCC1.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][O:2][C:3](=[O:4])[CH:5]([CH3:6])[n:7]1[cH:8][cH:9][c:10]2[cH:11][c:12]([O:13][CH2:14][CH2:15][CH2:16][O:17][c:18]3[n:19][cH:20][c:21]([C:22]#[N:23])[cH:24][cH:25]3)[cH:26][cH:27][c:28]12\"}",
"molecule": {
"id": "ds0tpz640w8vd4rifnwvtnlp",
"inchikey": "UDUUYGSDMHEREE-UHFFFAOYSA-N",
"smiles": "COC(=O)C(C)n1ccc2cc(OCCCOc3ccc(C#N)cn3)ccc21"
},
"children": [
{
"id": "cmisc07y601jj5iddfevd5o5q",
"routeId": "cmisc07y501jf5iddswhpx3c6",
"moleculeId": "ad56mh9p16f5zffdjed2tbd5",
"parentId": "cmisc07y501jh5iddzq6sv8fx",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090298854A1;0242;798854\",\"rsmi\":\"c1ccc(C[O:13][c:12]2[cH:11][c:10]3[cH:9][cH:8][n:7]([CH:5]([C:3]([O:2][CH3:1])=[O:4])[CH3:6])[c:16]3[cH:15][cH:14]2)cc1>CCO.O=CO.N.O.O.[Pd+2]>[CH3:1][O:2][C:3](=[O:4])[CH:5]([CH3:6])[n:7]1[cH:8][cH:9][c:10]2[cH:11][c:12]([OH:13])[cH:14][cH:15][c:16]12\"}",
"molecule": {
"id": "ad56mh9p16f5zffdjed2tbd5",
"inchikey": "CTBJVXRDMYHRFU-UHFFFAOYSA-N",
"smiles": "COC(=O)C(C)n1ccc2cc(O)ccc21"
},
"children": [
{
"id": "cmisc07y601jl5iddd39cbrdz",
"routeId": "cmisc07y501jf5iddswhpx3c6",
"moleculeId": "bl3fycwlxj5nm67yg2yro4uk",
"parentId": "cmisc07y601jj5iddfevd5o5q",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090298854A1;0229;798851\",\"rsmi\":\"Br[CH:5]([C:3]([O:2][CH3:1])=[O:4])[CH3:6].[nH:7]1[cH:8][cH:9][c:10]2[cH:11][c:12]([O:13][CH2:14][c:15]3[cH:16][cH:17][cH:18][cH:19][cH:20]3)[cH:21][cH:22][c:23]12>CN(C)C=O.[HH].[Na+]>[CH3:1][O:2][C:3](=[O:4])[CH:5]([CH3:6])[n:7]1[cH:8][cH:9][c:10]2[cH:11][c:12]([O:13][CH2:14][c:15]3[cH:16][cH:17][cH:18][cH:19][cH:20]3)[cH:21][cH:22][c:23]12\"}",
"molecule": {
"id": "bl3fycwlxj5nm67yg2yro4uk",
"inchikey": "VQDGYYXTLNUTIV-UHFFFAOYSA-N",
"smiles": "COC(=O)C(C)n1ccc2cc(OCc3ccccc3)ccc21"
},
"children": [
{
"id": "cmisc07y601jo5idd2d1facr3",
"routeId": "cmisc07y501jf5iddswhpx3c6",
"moleculeId": "gsjbq5puqckwilpiw3qepayy",
"parentId": "cmisc07y601jl5iddd39cbrdz",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "gsjbq5puqckwilpiw3qepayy",
"inchikey": "ACEONLNNWKIPTM-UHFFFAOYSA-N",
"smiles": "COC(=O)C(C)Br"
},
"children": []
},
{
"id": "cmisc07y601jp5iddgj5phbe8",
"routeId": "cmisc07y501jf5iddswhpx3c6",
"moleculeId": "bj5tntoec6iylqcx97cl48ok",
"parentId": "cmisc07y601jl5iddd39cbrdz",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bj5tntoec6iylqcx97cl48ok",
"inchikey": "JCQLPDZCNSVBMS-UHFFFAOYSA-N",
"smiles": "c1ccc(COc2ccc3[nH]ccc3c2)cc1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc07y601jk5iddey9u6wko",
"routeId": "cmisc07y501jf5iddswhpx3c6",
"moleculeId": "r4fce3e2b9z5936rhw81b0wv",
"parentId": "cmisc07y501jh5iddzq6sv8fx",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090298854A1;0383;798891\",\"rsmi\":\"Cl[c:6]1[n:5][cH:4][c:3]([C:2]#[N:1])[cH:13][cH:12]1.[OH:7][CH2:8][CH2:9][CH2:10][OH:11]>CN(C)C=O.O.[HH].[Na+]>[N:1]#[C:2][c:3]1[cH:4][n:5][c:6]([O:7][CH2:8][CH2:9][CH2:10][OH:11])[cH:12][cH:13]1\"}",
"molecule": {
"id": "r4fce3e2b9z5936rhw81b0wv",
"inchikey": "IIXZSCDZSAREES-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc(OCCCO)nc1"
},
"children": [
{
"id": "cmisc07y601jm5idd6gidlqce",
"routeId": "cmisc07y501jf5iddswhpx3c6",
"moleculeId": "b6cpwprre93e5b4s4scp7i81",
"parentId": "cmisc07y601jk5iddey9u6wko",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "b6cpwprre93e5b4s4scp7i81",
"inchikey": "ORIQLMBUPMABDV-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc(Cl)nc1"
},
"children": []
},
{
"id": "cmisc07y601jn5idd4vsu7h6u",
"routeId": "cmisc07y501jf5iddswhpx3c6",
"moleculeId": "yqhoupltl1x8nmh641194n63",
"parentId": "cmisc07y601jk5iddey9u6wko",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "yqhoupltl1x8nmh641194n63",
"inchikey": "YPFDHNVEDLHUCE-UHFFFAOYSA-N",
"smiles": "OCCCO"
},
"children": []
}
]
}
]
},
{
"id": "cmisc07y601ji5idd783e37zt",
"routeId": "cmisc07y501jf5iddswhpx3c6",
"moleculeId": "z6h8fqv70107910y8m94ukh8",
"parentId": "cmisc07y501jg5iddljzh7snz",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "z6h8fqv70107910y8m94ukh8",
"inchikey": "RWSOTUBLDIXVET-UHFFFAOYSA-N",
"smiles": "S"
},
"children": []
}
]
}
}