Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC1=C(c2ccc(Cl)c(F)c2)C(c2ccc(OC[C@H](C)N3CC[C@@H](CF)C3)cc2)Oc2ccc(O)cc21
InChiKey
HJFSTTGZISYJMS-QWXSZWMJSA-N
Route Content Hash
622e306342974f5d08496c05ca69bfe011a2437bfcde0c085ba8ec6b80faafb0
Route Signature
4cb6583d5bd43f6fbd5a6aa13efc8971760d322ee5ef0e2519c60249da57da41
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": "cmisc07pd00mg5idd6cb0iul5",
"signature": "4cb6583d5bd43f6fbd5a6aa13efc8971760d322ee5ef0e2519c60249da57da41",
"contentHash": "622e306342974f5d08496c05ca69bfe011a2437bfcde0c085ba8ec6b80faafb0",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07pd00mf5iddyy6fgpi4",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-08271",
"moleculeId": "yyntul6fss7i13lotwawctrs",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "yyntul6fss7i13lotwawctrs",
"inchikey": "HJFSTTGZISYJMS-QWXSZWMJSA-N",
"smiles": "CC1=C(c2ccc(Cl)c(F)c2)C(c2ccc(OC[C@H](C)N3CC[C@@H](CF)C3)cc2)Oc2ccc(O)cc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07pe00mh5idd290h442a",
"routeId": "cmisc07pd00mg5idd6cb0iul5",
"moleculeId": "yyntul6fss7i13lotwawctrs",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160175284A1;0717;1894519\",\"rsmi\":\"C1CCC([O:35][c:34]2[cH:33][cH:32][c:31]3[c:37]([cH:36]2)[C:2]([CH3:1])=[C:3]([c:4]2[cH:5][c:6]([F:7])[c:8]([Cl:9])[cH:10][cH:11]2)[CH:12]([c:13]2[cH:14][cH:15][c:16]([O:17][CH2:18][C@H:19]([CH3:20])[N:21]4[CH2:22][CH2:23][C@@H:24]([CH2:25][F:26])[CH2:27]4)[cH:28][cH:29]2)[O:30]3)OC1>CC(=O)O.O>[CH3:1][C:2]1=[C:3]([c:4]2[cH:5][c:6]([F:7])[c:8]([Cl:9])[cH:10][cH:11]2)[CH:12]([c:13]2[cH:14][cH:15][c:16]([O:17][CH2:18][C@H:19]([CH3:20])[N:21]3[CH2:22][CH2:23][C@@H:24]([CH2:25][F:26])[CH2:27]3)[cH:28][cH:29]2)[O:30][c:31]2[cH:32][cH:33][c:34]([OH:35])[cH:36][c:37]21\"}",
"molecule": {
"id": "yyntul6fss7i13lotwawctrs",
"inchikey": "HJFSTTGZISYJMS-QWXSZWMJSA-N",
"smiles": "CC1=C(c2ccc(Cl)c(F)c2)C(c2ccc(OC[C@H](C)N3CC[C@@H](CF)C3)cc2)Oc2ccc(O)cc21"
},
"children": [
{
"id": "cmisc07pe00mi5idditvuy52k",
"routeId": "cmisc07pd00mg5idd6cb0iul5",
"moleculeId": "wr7l3kd8mz8bdhzpahukx4pu",
"parentId": "cmisc07pe00mh5idd290h442a",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160175284A1;0715;1894518\",\"rsmi\":\"I[c:16]1[cH:15][cH:14][c:13]([CH:12]2[C:3]([c:4]3[cH:5][c:6]([F:7])[c:8]([Cl:9])[cH:10][cH:11]3)=[C:2]([CH3:1])[c:43]3[c:31]([cH:32][cH:33][c:34]([O:35][CH:36]4[CH2:37][CH2:38][CH2:39][CH2:40][O:41]4)[cH:42]3)[O:30]2)[cH:29][cH:28]1.[OH:17][CH2:18][C@H:19]([CH3:20])[N:21]1[CH2:22][CH2:23][C@@H:24]([CH2:25][F:26])[CH2:27]1>CCCC#N.O=C(O)O.[Cu]I.[K+].[K+]>[CH3:1][C:2]1=[C:3]([c:4]2[cH:5][c:6]([F:7])[c:8]([Cl:9])[cH:10][cH:11]2)[CH:12]([c:13]2[cH:14][cH:15][c:16]([O:17][CH2:18][C@H:19]([CH3:20])[N:21]3[CH2:22][CH2:23][C@@H:24]([CH2:25][F:26])[CH2:27]3)[cH:28][cH:29]2)[O:30][c:31]2[cH:32][cH:33][c:34]([O:35][CH:36]3[CH2:37][CH2:38][CH2:39][CH2:40][O:41]3)[cH:42][c:43]21\"}",
"molecule": {
"id": "wr7l3kd8mz8bdhzpahukx4pu",
"inchikey": "SQVWXXMHBWHCJW-HOSPNLKRSA-N",
"smiles": "CC1=C(c2ccc(Cl)c(F)c2)C(c2ccc(OC[C@H](C)N3CC[C@@H](CF)C3)cc2)Oc2ccc(OC3CCCCO3)cc21"
},
"children": [
{
"id": "cmisc07pe00mj5iddv559jcvu",
"routeId": "cmisc07pd00mg5idd6cb0iul5",
"moleculeId": "nxoi4fy4exol2hhbvayayeva",
"parentId": "cmisc07pe00mi5idditvuy52k",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160175284A1;0713;1894517\",\"rsmi\":\"[CH3:1][C:2]1=[C:3]([c:4]2[cH:5][c:6]([F:7])[c:8]([Cl:9])[cH:10][cH:11]2)[CH:12]([c:13]2[cH:14][cH:15][c:16]([I:17])[cH:18][cH:19]2)[O:20][c:21]2[cH:22][cH:23][c:24]([OH:25])[cH:32][c:33]21.[CH:26]1=[CH:27][CH2:28][CH2:29][CH2:30][O:31]1>Cc1ccc(S(=O)(=O)O)cc1.ClCCl.c1ccncc1>[CH3:1][C:2]1=[C:3]([c:4]2[cH:5][c:6]([F:7])[c:8]([Cl:9])[cH:10][cH:11]2)[CH:12]([c:13]2[cH:14][cH:15][c:16]([I:17])[cH:18][cH:19]2)[O:20][c:21]2[cH:22][cH:23][c:24]([O:25][CH:26]3[CH2:27][CH2:28][CH2:29][CH2:30][O:31]3)[cH:32][c:33]21\"}",
"molecule": {
"id": "nxoi4fy4exol2hhbvayayeva",
"inchikey": "QSELFAAEAWXIMA-UHFFFAOYSA-N",
"smiles": "CC1=C(c2ccc(Cl)c(F)c2)C(c2ccc(I)cc2)Oc2ccc(OC3CCCCO3)cc21"
},
"children": [
{
"id": "cmisc07pe00ml5iddszc64njx",
"routeId": "cmisc07pd00mg5idd6cb0iul5",
"moleculeId": "jwu3425g2mj2nva7lfx9hxmy",
"parentId": "cmisc07pe00mj5iddv559jcvu",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jwu3425g2mj2nva7lfx9hxmy",
"inchikey": "BUDQDWGNQVEFAC-UHFFFAOYSA-N",
"smiles": "C1=COCCC1"
},
"children": []
},
{
"id": "cmisc07pe00mm5iddg1lmjq9g",
"routeId": "cmisc07pd00mg5idd6cb0iul5",
"moleculeId": "tfdktvs71o76vf3h573gdeo3",
"parentId": "cmisc07pe00mj5iddv559jcvu",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "tfdktvs71o76vf3h573gdeo3",
"inchikey": "CTZBWDGOBMSACT-UHFFFAOYSA-N",
"smiles": "CC1=C(c2ccc(Cl)c(F)c2)C(c2ccc(I)cc2)Oc2ccc(O)cc21"
},
"children": []
}
]
},
{
"id": "cmisc07pe00mk5iddruospa9j",
"routeId": "cmisc07pd00mg5idd6cb0iul5",
"moleculeId": "z0ywosy6zm66r9a26a7wz79e",
"parentId": "cmisc07pe00mi5idditvuy52k",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160175284A1;0671;1894499\",\"rsmi\":\"c1ccc(C(c2ccccc2)(c2ccccc2)[O:4][CH2:3][C@H:2]([CH3:1])[N:5]2[CH2:6][CH2:7][C@@H:8]([CH2:9][F:10])[CH2:11]2)cc1>CCOCC.O=CO>[CH3:1][C@@H:2]([CH2:3][OH:4])[N:5]1[CH2:6][CH2:7][C@@H:8]([CH2:9][F:10])[CH2:11]1\"}",
"molecule": {
"id": "z0ywosy6zm66r9a26a7wz79e",
"inchikey": "CCUZDPKELTYYTD-YUMQZZPRSA-N",
"smiles": "C[C@@H](CO)N1CC[C@@H](CF)C1"
},
"children": [
{
"id": "cmisc07pe00mn5iddu2k3yip1",
"routeId": "cmisc07pd00mg5idd6cb0iul5",
"moleculeId": "fexsnz97btt6m5j75oxhytws",
"parentId": "cmisc07pe00mk5iddruospa9j",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fexsnz97btt6m5j75oxhytws",
"inchikey": "XAPRJWSDBYEXAB-GOTSBHOMSA-N",
"smiles": "C[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)N1CC[C@@H](CF)C1"
},
"children": []
}
]
}
]
}
]
}
}