Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC[C@H](NC(=O)c1c(OCCN2CCc3ccccc3C2=O)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChiKey
JBIYJMFXYHDDLV-PMERELPUSA-N
Route Content Hash
7085f44e90c2d8480bf50e9b2a7f765e6bad940ac42c261d5f90227a036059ca
Route Signature
22915baa8962a69ee2c49dfcbcaec0d5dd4cbfcf422734b1dce8b592629ffb10
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": "cmisc07m500bh5iddulnwhdvh",
"signature": "22915baa8962a69ee2c49dfcbcaec0d5dd4cbfcf422734b1dce8b592629ffb10",
"contentHash": "7085f44e90c2d8480bf50e9b2a7f765e6bad940ac42c261d5f90227a036059ca",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc07m500bg5iddk7mxudqw",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-09706",
"moleculeId": "mbwzsqs4sfx3pthogx1u6izw",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "mbwzsqs4sfx3pthogx1u6izw",
"inchikey": "JBIYJMFXYHDDLV-PMERELPUSA-N",
"smiles": "CC[C@H](NC(=O)c1c(OCCN2CCc3ccccc3C2=O)c(-c2ccccc2)nc2ccccc12)c1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07m600bi5iddztegk20q",
"routeId": "cmisc07m500bh5iddulnwhdvh",
"moleculeId": "mbwzsqs4sfx3pthogx1u6izw",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20020068827A1;0509;26602\",\"rsmi\":\"Cl[CH2:10][CH2:11][N:12]1[CH2:13][CH2:14][c:15]2[cH:16][cH:17][cH:18][cH:19][c:20]2[C:21]1=[O:22].[CH3:1][CH2:2][C@H:3]([NH:4][C:5](=[O:6])[c:7]1[c:8]([OH:9])[c:23](-[c:24]2[cH:25][cH:26][cH:27][cH:28][cH:29]2)[n:30][c:31]2[cH:32][cH:33][cH:34][cH:35][c:36]12)[c:37]1[cH:38][cH:39][cH:40][cH:41][cH:42]1>C1CCOC1.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][C@H:3]([NH:4][C:5](=[O:6])[c:7]1[c:8]([O:9][CH2:10][CH2:11][N:12]2[CH2:13][CH2:14][c:15]3[cH:16][cH:17][cH:18][cH:19][c:20]3[C:21]2=[O:22])[c:23](-[c:24]2[cH:25][cH:26][cH:27][cH:28][cH:29]2)[n:30][c:31]2[cH:32][cH:33][cH:34][cH:35][c:36]12)[c:37]1[cH:38][cH:39][cH:40][cH:41][cH:42]1\"}",
"molecule": {
"id": "mbwzsqs4sfx3pthogx1u6izw",
"inchikey": "JBIYJMFXYHDDLV-PMERELPUSA-N",
"smiles": "CC[C@H](NC(=O)c1c(OCCN2CCc3ccccc3C2=O)c(-c2ccccc2)nc2ccccc12)c1ccccc1"
},
"children": [
{
"id": "cmisc07m600bj5idd2i922ijd",
"routeId": "cmisc07m500bh5iddulnwhdvh",
"moleculeId": "rrdb4wbir898yficku6had9z",
"parentId": "cmisc07m600bi5iddztegk20q",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20020068827A1;0175;26584\",\"rsmi\":\"O[C:5](=[O:6])[c:7]1[c:8]([OH:9])[c:10](-[c:11]2[cH:12][cH:13][cH:14][cH:15][cH:16]2)[n:17][c:18]2[cH:19][cH:20][cH:21][cH:22][c:23]12.[CH3:1][CH2:2][C@H:3]([NH2:4])[c:24]1[cH:25][cH:26][cH:27][cH:28][cH:29]1>C(=NC1CCCCC1)=NC1CCCCC1.C1CCOC1.CC#N.ClCCl.On1nnc2ccccc21>[CH3:1][CH2:2][C@H:3]([NH:4][C:5](=[O:6])[c:7]1[c:8]([OH:9])[c:10](-[c:11]2[cH:12][cH:13][cH:14][cH:15][cH:16]2)[n:17][c:18]2[cH:19][cH:20][cH:21][cH:22][c:23]12)[c:24]1[cH:25][cH:26][cH:27][cH:28][cH:29]1\"}",
"molecule": {
"id": "rrdb4wbir898yficku6had9z",
"inchikey": "BIAVGWDGIJKWRM-FQEVSTJZSA-N",
"smiles": "CC[C@H](NC(=O)c1c(O)c(-c2ccccc2)nc2ccccc12)c1ccccc1"
},
"children": [
{
"id": "cmisc07m600bl5iddzbl5v733",
"routeId": "cmisc07m500bh5iddulnwhdvh",
"moleculeId": "ruw1hvkf85g0nvu250nbzr8z",
"parentId": "cmisc07m600bj5idd2i922ijd",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ruw1hvkf85g0nvu250nbzr8z",
"inchikey": "AQFLVLHRZFLDDV-VIFPVBQESA-N",
"smiles": "CC[C@H](N)c1ccccc1"
},
"children": []
},
{
"id": "cmisc07m600bm5iddhjyvrg7v",
"routeId": "cmisc07m500bh5iddulnwhdvh",
"moleculeId": "muifoxx7iele06722sctmaae",
"parentId": "cmisc07m600bj5idd2i922ijd",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "muifoxx7iele06722sctmaae",
"inchikey": "XAPRFLSJBSXESP-UHFFFAOYSA-N",
"smiles": "O=C(O)c1c(O)c(-c2ccccc2)nc2ccccc12"
},
"children": []
}
]
},
{
"id": "cmisc07m600bk5idddtmzuavt",
"routeId": "cmisc07m500bh5iddulnwhdvh",
"moleculeId": "emvgj6vnseyk83df1q7pa8qe",
"parentId": "cmisc07m600bi5iddztegk20q",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20020068827A1;0369;26596\",\"rsmi\":\"ClC(Cl)[Cl:14].O[CH2:13][CH2:12][N:11]1[C:2](=[O:1])[c:3]2[cH:4][cH:5][cH:6][cH:7][c:8]2[CH2:9][CH2:10]1>O=S(Cl)Cl>[O:1]=[C:2]1[c:3]2[cH:4][cH:5][cH:6][cH:7][c:8]2[CH2:9][CH2:10][N:11]1[CH2:12][CH2:13][Cl:14]\"}",
"molecule": {
"id": "emvgj6vnseyk83df1q7pa8qe",
"inchikey": "NTNZBFQMQVGECO-UHFFFAOYSA-N",
"smiles": "O=C1c2ccccc2CCN1CCCl"
},
"children": [
{
"id": "cmisc07m600bn5idd4ig4hxzr",
"routeId": "cmisc07m500bh5iddulnwhdvh",
"moleculeId": "b8rqqw7bue6nnhx5lmzs968w",
"parentId": "cmisc07m600bk5idddtmzuavt",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "b8rqqw7bue6nnhx5lmzs968w",
"inchikey": "HEDRZPFGACZZDS-UHFFFAOYSA-N",
"smiles": "ClC(Cl)Cl"
},
"children": []
},
{
"id": "cmisc07m600bo5iddrvib1z8b",
"routeId": "cmisc07m500bh5iddulnwhdvh",
"moleculeId": "w3zfms6ejyf8h7p4bjndwopk",
"parentId": "cmisc07m600bk5idddtmzuavt",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "w3zfms6ejyf8h7p4bjndwopk",
"inchikey": "LEEFBCLMPJQYAK-UHFFFAOYSA-N",
"smiles": "O=C1c2ccccc2CCN1CCO"
},
"children": []
}
]
}
]
}
}