Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)c1cc(NC(=O)c2cccc3cc(Oc4cc(Cl)ncn4)ccc23)n(-c2ccc(F)cc2)n1
InChiKey
JSQJUFCDQUHPJU-UHFFFAOYSA-N
Route Content Hash
36ec79e6ffefb39a10efea03704b3622002adbf6a5f193a7745ab1a944acbf27
Route Signature
3a59c0b4b11573a52969154963a3049835e216e5386b1fea940f7ba58c328ed0
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": "cmisc07na00fb5iddoc3k7857",
"signature": "3a59c0b4b11573a52969154963a3049835e216e5386b1fea940f7ba58c328ed0",
"contentHash": "36ec79e6ffefb39a10efea03704b3622002adbf6a5f193a7745ab1a944acbf27",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc07na00fa5iddamwwf1uf",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-06620",
"moleculeId": "of4x2da01bt7by4rw7wrnpbb",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "of4x2da01bt7by4rw7wrnpbb",
"inchikey": "JSQJUFCDQUHPJU-UHFFFAOYSA-N",
"smiles": "CC(C)(C)c1cc(NC(=O)c2cccc3cc(Oc4cc(Cl)ncn4)ccc23)n(-c2ccc(F)cc2)n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07nb00fc5iddgau3up45",
"routeId": "cmisc07na00fb5iddoc3k7857",
"moleculeId": "of4x2da01bt7by4rw7wrnpbb",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100029626A1;0269;829902\",\"rsmi\":\"Cl[C:17](=[O:18])[c:19]1[cH:20][cH:21][cH:22][c:23]2[cH:24][c:25]([O:26][c:27]3[n:28][cH:29][n:30][c:31]([Cl:32])[cH:33]3)[cH:34][cH:35][c:36]12.[CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[n:6][n:7](-[c:8]2[cH:9][cH:10][c:11]([F:12])[cH:13][cH:14]2)[c:15]([NH2:16])[cH:37]1>ClCCl.c1ccncc1>[CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[n:6][n:7](-[c:8]2[cH:9][cH:10][c:11]([F:12])[cH:13][cH:14]2)[c:15]([NH:16][C:17](=[O:18])[c:19]2[cH:20][cH:21][cH:22][c:23]3[cH:24][c:25]([O:26][c:27]4[n:28][cH:29][n:30][c:31]([Cl:32])[cH:33]4)[cH:34][cH:35][c:36]23)[cH:37]1\"}",
"molecule": {
"id": "of4x2da01bt7by4rw7wrnpbb",
"inchikey": "JSQJUFCDQUHPJU-UHFFFAOYSA-N",
"smiles": "CC(C)(C)c1cc(NC(=O)c2cccc3cc(Oc4cc(Cl)ncn4)ccc23)n(-c2ccc(F)cc2)n1"
},
"children": [
{
"id": "cmisc07nb00fd5iddfte9cm5s",
"routeId": "cmisc07na00fb5iddoc3k7857",
"moleculeId": "xjh43vckj5867n3xtycw523x",
"parentId": "cmisc07nb00fc5iddgau3up45",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100029626A1;0268;829901\",\"rsmi\":\"O=[C:5]([C:2]([CH3:1])([CH3:3])[CH3:4])[CH2:17][C:15]#[N:16].[NH2:6][NH:7][c:8]1[cH:9][cH:10][c:11]([F:12])[cH:13][cH:14]1>Cc1ccccc1>[CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[n:6][n:7](-[c:8]2[cH:9][cH:10][c:11]([F:12])[cH:13][cH:14]2)[c:15]([NH2:16])[cH:17]1\"}",
"molecule": {
"id": "xjh43vckj5867n3xtycw523x",
"inchikey": "BYZGQEFEOZXWRO-UHFFFAOYSA-N",
"smiles": "CC(C)(C)c1cc(N)n(-c2ccc(F)cc2)n1"
},
"children": [
{
"id": "cmisc07nb00ff5idd8wxh5ya2",
"routeId": "cmisc07na00fb5iddoc3k7857",
"moleculeId": "f0bnfja7zzi7ktoqn234bznq",
"parentId": "cmisc07nb00fd5iddfte9cm5s",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "f0bnfja7zzi7ktoqn234bznq",
"inchikey": "MXZMACXOMZKYHJ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)C(=O)CC#N"
},
"children": []
},
{
"id": "cmisc07nb00fg5idd6ffgc3nz",
"routeId": "cmisc07na00fb5iddoc3k7857",
"moleculeId": "osovl4gfhckgd1o4ova15p00",
"parentId": "cmisc07nb00fd5iddfte9cm5s",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "osovl4gfhckgd1o4ova15p00",
"inchikey": "ZXBMIRYQUFQQNX-UHFFFAOYSA-N",
"smiles": "NNc1ccc(F)cc1"
},
"children": []
}
]
},
{
"id": "cmisc07nb00fe5iddindasj9l",
"routeId": "cmisc07na00fb5iddoc3k7857",
"moleculeId": "uwi7q7a8eqj3u47xvyu70mhl",
"parentId": "cmisc07nb00fc5iddgau3up45",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100029626A1;0265;829900\",\"rsmi\":\"O=C(Cl)C(=O)[Cl:3].O[C:2](=[O:1])[c:4]1[cH:5][cH:6][cH:7][c:8]2[cH:9][c:10]([O:11][c:12]3[n:13][cH:14][n:15][c:16]([Cl:17])[cH:18]3)[cH:19][cH:20][c:21]12>CN(C)C=O.ClCCl>[O:1]=[C:2]([Cl:3])[c:4]1[cH:5][cH:6][cH:7][c:8]2[cH:9][c:10]([O:11][c:12]3[n:13][cH:14][n:15][c:16]([Cl:17])[cH:18]3)[cH:19][cH:20][c:21]12\"}",
"molecule": {
"id": "uwi7q7a8eqj3u47xvyu70mhl",
"inchikey": "GNNJGACJNYAEQN-UHFFFAOYSA-N",
"smiles": "O=C(Cl)c1cccc2cc(Oc3cc(Cl)ncn3)ccc12"
},
"children": [
{
"id": "cmisc07nb00fh5iddrop70lpr",
"routeId": "cmisc07na00fb5iddoc3k7857",
"moleculeId": "fw0t29y7yy7syjrkr0i131fb",
"parentId": "cmisc07nb00fe5iddindasj9l",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fw0t29y7yy7syjrkr0i131fb",
"inchikey": "CTSLXHKWHWQRSH-UHFFFAOYSA-N",
"smiles": "O=C(Cl)C(=O)Cl"
},
"children": []
},
{
"id": "cmisc07nb00fi5iddtj0wyq2q",
"routeId": "cmisc07na00fb5iddoc3k7857",
"moleculeId": "obizlf60otep0dynsxd5seci",
"parentId": "cmisc07nb00fe5iddindasj9l",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "obizlf60otep0dynsxd5seci",
"inchikey": "JOFFXYPUMCKTDY-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cccc2cc(Oc3cc(Cl)ncn3)ccc12"
},
"children": []
}
]
}
]
}
}