Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cc(Nc2cc(C3CCCC3)[nH]n2)nc(Nc2ccc(N)cc2)n1
InChiKey
RACHHZUZXLSWRW-UHFFFAOYSA-N
Route Content Hash
11a3ba591898fddf2484591e2789298ba5a38da53040b1c278bc6587ec00d2c2
Route Signature
21dd78befbbc5bde355ad8b5e7543519751b268803cb38daf7422390e97a91a5
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc005v01w619ddxvr0ql20",
"signature": "21dd78befbbc5bde355ad8b5e7543519751b268803cb38daf7422390e97a91a5",
"contentHash": "11a3ba591898fddf2484591e2789298ba5a38da53040b1c278bc6587ec00d2c2",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0czx0164a8ddd1gy0gvf",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-02131",
"moleculeId": "yjsxtndpm8r6wqsqs9twkq9z",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "yjsxtndpm8r6wqsqs9twkq9z",
"inchikey": "RACHHZUZXLSWRW-UHFFFAOYSA-N",
"smiles": "Cc1cc(Nc2cc(C3CCCC3)[nH]n2)nc(Nc2ccc(N)cc2)n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 3
},
"rootNode": {
"id": "cmisc005w01w719dd5sejqn8f",
"routeId": "cmisc005v01w619ddxvr0ql20",
"moleculeId": "yjsxtndpm8r6wqsqs9twkq9z",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160250211A1;0270;1926491\",\"rsmi\":\"Cl[c:17]1[n:16][c:4]([NH:5][c:6]2[n:7][nH:8][c:9]([CH:10]3[CH2:11][CH2:12][CH2:13][CH2:14]3)[cH:15]2)[cH:3][c:2]([CH3:1])[n:26]1.[NH2:18][c:19]1[cH:20][cH:21][c:22]([NH2:23])[cH:24][cH:25]1>CCCCO>[CH3:1][c:2]1[cH:3][c:4]([NH:5][c:6]2[n:7][nH:8][c:9]([CH:10]3[CH2:11][CH2:12][CH2:13][CH2:14]3)[cH:15]2)[n:16][c:17]([NH:18][c:19]2[cH:20][cH:21][c:22]([NH2:23])[cH:24][cH:25]2)[n:26]1\"}",
"molecule": {
"id": "yjsxtndpm8r6wqsqs9twkq9z",
"inchikey": "RACHHZUZXLSWRW-UHFFFAOYSA-N",
"smiles": "Cc1cc(Nc2cc(C3CCCC3)[nH]n2)nc(Nc2ccc(N)cc2)n1"
},
"children": [
{
"id": "cmisc005w01w819dddl85jyc8",
"routeId": "cmisc005v01w619ddxvr0ql20",
"moleculeId": "yywmsijnyzo3dpexxo6qgcje",
"parentId": "cmisc005w01w719dd5sejqn8f",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160250211A1;0269;1926490\",\"rsmi\":\"Cl[c:4]1[cH:3][c:2]([CH3:1])[n:19][c:17]([Cl:18])[n:16]1.[NH2:5][c:6]1[n:7][nH:8][c:9]([CH:10]2[CH2:11][CH2:12][CH2:13][CH2:14]2)[cH:15]1>C1CCOC1.CC(=O)O.O.[K+]>[CH3:1][c:2]1[cH:3][c:4]([NH:5][c:6]2[n:7][nH:8][c:9]([CH:10]3[CH2:11][CH2:12][CH2:13][CH2:14]3)[cH:15]2)[n:16][c:17]([Cl:18])[n:19]1\"}",
"molecule": {
"id": "yywmsijnyzo3dpexxo6qgcje",
"inchikey": "QNGNWIQVLCPJHH-UHFFFAOYSA-N",
"smiles": "Cc1cc(Nc2cc(C3CCCC3)[nH]n2)nc(Cl)n1"
},
"children": [
{
"id": "cmisc005w01wa19dd7f1ckg3a",
"routeId": "cmisc005v01w619ddxvr0ql20",
"moleculeId": "lwd6lodlsyw4ka1sna8b73lm",
"parentId": "cmisc005w01w819dddl85jyc8",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lwd6lodlsyw4ka1sna8b73lm",
"inchikey": "BTLKROSJMNFSQZ-UHFFFAOYSA-N",
"smiles": "Cc1cc(Cl)nc(Cl)n1"
},
"children": []
},
{
"id": "cmisc005w01wb19dd1ola97hx",
"routeId": "cmisc005v01w619ddxvr0ql20",
"moleculeId": "k0veg1fmknf7k6joja014fli",
"parentId": "cmisc005w01w819dddl85jyc8",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160250211A1;0263;1926489\",\"rsmi\":\"O=[C:5]([CH:6]1[CH2:7][CH2:8][CH2:9][CH2:10]1)[CH2:11][C:2]#[N:1].[NH2:3][NH2:4]>CCO.O>[NH2:1][c:2]1[n:3][nH:4][c:5]([CH:6]2[CH2:7][CH2:8][CH2:9][CH2:10]2)[cH:11]1\"}",
"molecule": {
"id": "k0veg1fmknf7k6joja014fli",
"inchikey": "PXEDPQCHOFQXCW-UHFFFAOYSA-N",
"smiles": "Nc1cc(C2CCCC2)n[nH]1"
},
"children": [
{
"id": "cmisc005w01wc19ddmt1f3227",
"routeId": "cmisc005v01w619ddxvr0ql20",
"moleculeId": "o2sesawvcm42q0fvmfe29z43",
"parentId": "cmisc005w01wb19dd1ola97hx",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160250211A1;0262;1926488\",\"rsmi\":\"CO[C:4](=[O:5])[CH:6]1[CH2:7][CH2:8][CH2:9][CH2:10]1.[N:1]#[C:2][CH3:3]>C1CCOC1.[Li]CCCC>[N:1]#[C:2][CH2:3][C:4](=[O:5])[CH:6]1[CH2:7][CH2:8][CH2:9][CH2:10]1\"}",
"molecule": {
"id": "o2sesawvcm42q0fvmfe29z43",
"inchikey": "FOCJXECLIBAZSA-UHFFFAOYSA-N",
"smiles": "N#CCC(=O)C1CCCC1"
},
"children": [
{
"id": "cmisc005x01we19ddd6ydz4fy",
"routeId": "cmisc005v01w619ddxvr0ql20",
"moleculeId": "nlq01bq7ghnogmm5jsnnq6nh",
"parentId": "cmisc005w01wc19ddmt1f3227",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "nlq01bq7ghnogmm5jsnnq6nh",
"inchikey": "WEVYAHXRMPXWCK-UHFFFAOYSA-N",
"smiles": "CC#N"
},
"children": []
},
{
"id": "cmisc005x01wf19dd8p0e1o70",
"routeId": "cmisc005v01w619ddxvr0ql20",
"moleculeId": "lfvyg2e0kb0j8agtc7c69bh5",
"parentId": "cmisc005w01wc19ddmt1f3227",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lfvyg2e0kb0j8agtc7c69bh5",
"inchikey": "IIHIJFJSXPDTNO-UHFFFAOYSA-N",
"smiles": "COC(=O)C1CCCC1"
},
"children": []
}
]
},
{
"id": "cmisc005x01wd19dd53ezsf0t",
"routeId": "cmisc005v01w619ddxvr0ql20",
"moleculeId": "l80gvzmyjlvitqhtjl91wsm1",
"parentId": "cmisc005w01wb19dd1ola97hx",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "l80gvzmyjlvitqhtjl91wsm1",
"inchikey": "OAKJQQAXSVQMHS-UHFFFAOYSA-N",
"smiles": "NN"
},
"children": []
}
]
}
]
},
{
"id": "cmisc005w01w919dd4askwqj3",
"routeId": "cmisc005v01w619ddxvr0ql20",
"moleculeId": "ne1wvc7zxz15pdohfh69cu18",
"parentId": "cmisc005w01w719dd5sejqn8f",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ne1wvc7zxz15pdohfh69cu18",
"inchikey": "CBCKQZAAMUWICA-UHFFFAOYSA-N",
"smiles": "Nc1ccc(N)cc1"
},
"children": []
}
]
}
}