Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2ccc(N3CCCC3)nc2)c1
InChiKey
YNAGQAVZDPSZPG-UHFFFAOYSA-N
Route Content Hash
a919453850df9fa64dcd0c97f92272a03bd374b59c8a6dde178ce8912ba0e548
Route Signature
1107d856c05172b8a467ad47587ce190357a4574ddd602b6ded4ff0976bcbd2b
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": "cmisbzwpn005hzfddh4b4xjrj",
"signature": "1107d856c05172b8a467ad47587ce190357a4574ddd602b6ded4ff0976bcbd2b",
"contentHash": "a919453850df9fa64dcd0c97f92272a03bd374b59c8a6dde178ce8912ba0e548",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisbzwpn005gzfdd1r2cv0t9",
"benchmarkSetId": "cmisbzwn80000zfdd10l1xe0k",
"targetId": "n5-07940",
"moleculeId": "wegn10906r4raiv76i8y1flr",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "wegn10906r4raiv76i8y1flr",
"inchikey": "YNAGQAVZDPSZPG-UHFFFAOYSA-N",
"smiles": "O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2ccc(N3CCCC3)nc2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzwpn005izfddu2ndhfym",
"routeId": "cmisbzwpn005hzfddh4b4xjrj",
"moleculeId": "wegn10906r4raiv76i8y1flr",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160194284A1;0246;1901681\",\"rsmi\":\"Br[c:15]1[cH:16][cH:17][c:18]([N:19]2[CH2:20][CH2:21][CH2:22][CH2:23]2)[n:24][cH:25]1.OB(O)[c:14]1[cH:13][c:12]([NH:11][C:2](=[O:1])[NH:3][c:4]2[cH:5][cH:6][c:7]([Cl:8])[cH:9][cH:10]2)[cH:28][cH:27][cH:26]1>CCOC(C)=O.COCCOC.O.[Na].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[O:1]=[C:2]([NH:3][c:4]1[cH:5][cH:6][c:7]([Cl:8])[cH:9][cH:10]1)[NH:11][c:12]1[cH:13][c:14](-[c:15]2[cH:16][cH:17][c:18]([N:19]3[CH2:20][CH2:21][CH2:22][CH2:23]3)[n:24][cH:25]2)[cH:26][cH:27][cH:28]1\"}",
"molecule": {
"id": "wegn10906r4raiv76i8y1flr",
"inchikey": "YNAGQAVZDPSZPG-UHFFFAOYSA-N",
"smiles": "O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2ccc(N3CCCC3)nc2)c1"
},
"children": [
{
"id": "cmisbzwpo005jzfdd3fvhaad8",
"routeId": "cmisbzwpn005hzfddh4b4xjrj",
"moleculeId": "hnqzjxqzxpo22f5fin2jkgpg",
"parentId": "cmisbzwpn005izfddu2ndhfym",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160194284A1;0245;1901680\",\"rsmi\":\"Cl[c:5]1[n:4][cH:3][c:2]([Br:1])[cH:12][cH:11]1.[NH:6]1[CH2:7][CH2:8][CH2:9][CH2:10]1>CN(C)C=O.ClCCl.O.O=C(O)O.[K+].[K+]>[Br:1][c:2]1[cH:3][n:4][c:5]([N:6]2[CH2:7][CH2:8][CH2:9][CH2:10]2)[cH:11][cH:12]1\"}",
"molecule": {
"id": "hnqzjxqzxpo22f5fin2jkgpg",
"inchikey": "MEVCTGBLQDZPFZ-UHFFFAOYSA-N",
"smiles": "Brc1ccc(N2CCCC2)nc1"
},
"children": [
{
"id": "cmisbzwpo005lzfddwuc4f7qe",
"routeId": "cmisbzwpn005hzfddh4b4xjrj",
"moleculeId": "ax82wb56sk449x2y8z5kwwgp",
"parentId": "cmisbzwpo005jzfdd3fvhaad8",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ax82wb56sk449x2y8z5kwwgp",
"inchikey": "RWRDLPDLKQPQOW-UHFFFAOYSA-N",
"smiles": "C1CCNC1"
},
"children": []
},
{
"id": "cmisbzwpo005mzfddgeghwzzt",
"routeId": "cmisbzwpn005hzfddh4b4xjrj",
"moleculeId": "w4okmfopzqdscpqyo60k2un5",
"parentId": "cmisbzwpo005jzfdd3fvhaad8",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "w4okmfopzqdscpqyo60k2un5",
"inchikey": "PEAOEIWYQVXZMB-UHFFFAOYSA-N",
"smiles": "Clc1ccc(Br)cn1"
},
"children": []
}
]
},
{
"id": "cmisbzwpo005kzfddw0td31n1",
"routeId": "cmisbzwpn005hzfddh4b4xjrj",
"moleculeId": "tgatyyzgz0b2v6luembe5os2",
"parentId": "cmisbzwpn005izfddu2ndhfym",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160194284A1;0235;1901674\",\"rsmi\":\"[NH2:11][c:12]1[cH:13][cH:14][cH:15][c:16]([B:17]([OH:18])[OH:19])[cH:20]1.[O:1]=[C:2]=[N:3][c:4]1[cH:5][cH:6][c:7]([Cl:8])[cH:9][cH:10]1>CN(C)C=O.ClCCl.O>[O:1]=[C:2]([NH:3][c:4]1[cH:5][cH:6][c:7]([Cl:8])[cH:9][cH:10]1)[NH:11][c:12]1[cH:13][cH:14][cH:15][c:16]([B:17]([OH:18])[OH:19])[cH:20]1\"}",
"molecule": {
"id": "tgatyyzgz0b2v6luembe5os2",
"inchikey": "PRLAHSCAMFRECS-UHFFFAOYSA-N",
"smiles": "O=C(Nc1ccc(Cl)cc1)Nc1cccc(B(O)O)c1"
},
"children": [
{
"id": "cmisbzwpo005nzfdd575dxttr",
"routeId": "cmisbzwpn005hzfddh4b4xjrj",
"moleculeId": "z80o7a248c4a3f6bcyfzo0sx",
"parentId": "cmisbzwpo005kzfddw0td31n1",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "z80o7a248c4a3f6bcyfzo0sx",
"inchikey": "JMZFEHDNIAQMNB-UHFFFAOYSA-N",
"smiles": "Nc1cccc(B(O)O)c1"
},
"children": []
},
{
"id": "cmisbzwpo005ozfddeml2lu1e",
"routeId": "cmisbzwpn005hzfddh4b4xjrj",
"moleculeId": "s4yoknp5crbcbnc3tuln3yp9",
"parentId": "cmisbzwpo005kzfddw0td31n1",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "s4yoknp5crbcbnc3tuln3yp9",
"inchikey": "ADAKRBAJFHTIEW-UHFFFAOYSA-N",
"smiles": "O=C=Nc1ccc(Cl)cc1"
},
"children": []
}
]
}
]
}
}