Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Fc1ccc(-c2cnc(N3CCN(c4ncnc5[nH]ncc45)CC3)[nH]2)cc1C(F)(F)F
InChiKey
ILJNFJDMGAQKEL-UHFFFAOYSA-N
Route Content Hash
0ed4519675dfec1751441abe4624d666a3bad76acbe76e1f43bdda1b09a19b3e
Route Signature
8e5f66af2ab4bdef5a1e67654c12c3d2f43ce589275b3507e8cd6dd5d9fe1514
Synthesis route with 2 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07nj00gb5iddpoqfh8nd",
"signature": "8e5f66af2ab4bdef5a1e67654c12c3d2f43ce589275b3507e8cd6dd5d9fe1514",
"contentHash": "0ed4519675dfec1751441abe4624d666a3bad76acbe76e1f43bdda1b09a19b3e",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc07ni00ga5idd5xcr3xk9",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-09791",
"moleculeId": "phiancif6oghdd5c2fwrv481",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "phiancif6oghdd5c2fwrv481",
"inchikey": "ILJNFJDMGAQKEL-UHFFFAOYSA-N",
"smiles": "Fc1ccc(-c2cnc(N3CCN(c4ncnc5[nH]ncc45)CC3)[nH]2)cc1C(F)(F)F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07nj00gc5iddku5u403f",
"routeId": "cmisc07nj00gb5iddpoqfh8nd",
"moleculeId": "phiancif6oghdd5c2fwrv481",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120071490A1;0216;1193680\",\"rsmi\":\"Cl[c:18]1[c:19]2[cH:20][n:21][nH:22][c:23]2[n:24][cH:25][n:26]1.[F:1][c:2]1[c:3]([C:4]([F:5])([F:6])[F:7])[cH:8][c:9](-[c:10]2[cH:11][n:12][c:13]([N:14]3[CH2:15][CH2:16][NH:17][CH2:27][CH2:28]3)[nH:29]2)[cH:30][cH:31]1>CC(C)O.CCN(C(C)C)C(C)C>[F:1][c:2]1[c:3]([C:4]([F:5])([F:6])[F:7])[cH:8][c:9](-[c:10]2[cH:11][n:12][c:13]([N:14]3[CH2:15][CH2:16][N:17]([c:18]4[c:19]5[cH:20][n:21][nH:22][c:23]5[n:24][cH:25][n:26]4)[CH2:27][CH2:28]3)[nH:29]2)[cH:30][cH:31]1\"}",
"molecule": {
"id": "phiancif6oghdd5c2fwrv481",
"inchikey": "ILJNFJDMGAQKEL-UHFFFAOYSA-N",
"smiles": "Fc1ccc(-c2cnc(N3CCN(c4ncnc5[nH]ncc45)CC3)[nH]2)cc1C(F)(F)F"
},
"children": [
{
"id": "cmisc07nj00gd5iddlnc8gmc2",
"routeId": "cmisc07nj00gb5iddpoqfh8nd",
"moleculeId": "hlab9q7yk257hy1xwdgzbbnu",
"parentId": "cmisc07nj00gc5iddku5u403f",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120071490A1;0182;1193662\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:1].O=[c:2]1[c:3]2[cH:4][n:5][nH:6][c:7]2[n:8][cH:9][nH:10]1>CCN(C(C)C)C(C)C.Cc1ccccc1>[Cl:1][c:2]1[c:3]2[cH:4][n:5][nH:6][c:7]2[n:8][cH:9][n:10]1\"}",
"molecule": {
"id": "hlab9q7yk257hy1xwdgzbbnu",
"inchikey": "YMXQUFUYCADCFL-UHFFFAOYSA-N",
"smiles": "Clc1ncnc2[nH]ncc12"
},
"children": [
{
"id": "cmisc07nj00gf5idddkc1cou0",
"routeId": "cmisc07nj00gb5iddpoqfh8nd",
"moleculeId": "q8nnro3bc3o13al7hln0cdqd",
"parentId": "cmisc07nj00gd5iddlnc8gmc2",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q8nnro3bc3o13al7hln0cdqd",
"inchikey": "XHXFXVLFKHQFAL-UHFFFAOYSA-N",
"smiles": "O=P(Cl)(Cl)Cl"
},
"children": []
},
{
"id": "cmisc07nk00gg5idd2oireht7",
"routeId": "cmisc07nj00gb5iddpoqfh8nd",
"moleculeId": "kbig7t9opxg6d9g9o9ycawuz",
"parentId": "cmisc07nj00gd5iddlnc8gmc2",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "kbig7t9opxg6d9g9o9ycawuz",
"inchikey": "OFCNXPDARWKPPY-UHFFFAOYSA-N",
"smiles": "Oc1ncnc2n[nH]cc12"
},
"children": []
}
]
},
{
"id": "cmisc07nj00ge5idd5jfq5dmp",
"routeId": "cmisc07nj00gb5iddpoqfh8nd",
"moleculeId": "d6mnv55tmku7r7aexq9fna25",
"parentId": "cmisc07nj00gc5iddku5u403f",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120071490A1;0172;1193658\",\"rsmi\":\"c1ccc(C[N:17]2[CH2:16][CH2:15][N:14]([c:13]3[n:12][cH:11][c:10](-[c:9]4[cH:8][c:3]([C:4]([F:5])([F:6])[F:7])[c:2]([F:1])[cH:22][cH:21]4)[nH:20]3)[CH2:19][CH2:18]2)cc1>CO.O=CO.N.O.O.[Pd+2]>[F:1][c:2]1[c:3]([C:4]([F:5])([F:6])[F:7])[cH:8][c:9](-[c:10]2[cH:11][n:12][c:13]([N:14]3[CH2:15][CH2:16][NH:17][CH2:18][CH2:19]3)[nH:20]2)[cH:21][cH:22]1\"}",
"molecule": {
"id": "d6mnv55tmku7r7aexq9fna25",
"inchikey": "UWOZLJXODNPKOQ-UHFFFAOYSA-N",
"smiles": "Fc1ccc(-c2cnc(N3CCNCC3)[nH]2)cc1C(F)(F)F"
},
"children": [
{
"id": "cmisc07nk00gh5iddehphdcag",
"routeId": "cmisc07nj00gb5iddpoqfh8nd",
"moleculeId": "h7mpdvse4iqc8z8zjd0m95x7",
"parentId": "cmisc07nj00ge5idd5jfq5dmp",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "h7mpdvse4iqc8z8zjd0m95x7",
"inchikey": "QGXZULREAJULRP-UHFFFAOYSA-N",
"smiles": "Fc1ccc(-c2cnc(N3CCN(Cc4ccccc4)CC3)[nH]2)cc1C(F)(F)F"
},
"children": []
}
]
}
]
}
}