Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccc(-c2cccc(F)c2)cc1
InChiKey
NXPAROTWZNVFJE-UDAKBYHZSA-N
Route Content Hash
a1f6e66e85ff1b12573b1db4004f2c04e609d6a50a24247ea4a944320653ec4c
Route Signature
c0436d46b2d5c5dd036774c960e612c01e9a0774cb66069ab530f00c0605cd59
Synthesis route with 2 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzoq005419ddde9o5y9c",
"signature": "c0436d46b2d5c5dd036774c960e612c01e9a0774cb66069ab530f00c0605cd59",
"contentHash": "a1f6e66e85ff1b12573b1db4004f2c04e609d6a50a24247ea4a944320653ec4c",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0cpe0031a8ddxcv61u5h",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-05629",
"moleculeId": "nbzkisx0o8jhsispr551xcf7",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "nbzkisx0o8jhsispr551xcf7",
"inchikey": "NXPAROTWZNVFJE-UDAKBYHZSA-N",
"smiles": "CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccc(-c2cccc(F)c2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisbzzoq005519ddifoodgvv",
"routeId": "cmisbzzoq005419ddde9o5y9c",
"moleculeId": "nbzkisx0o8jhsispr551xcf7",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150361123A1;0229;1803219\",\"rsmi\":\"Cl[P:10](Cl)(Cl)=[O:11].[CH3:1][CH:2]([CH3:3])[O:4][C:5](=[O:6])[C@H:7]([CH3:8])[NH2:9].[OH:12][CH2:13][C@H:14]1[O:15][C@@H:16]([n:17]2[cH:18][cH:19][c:20](=[O:21])[nH:22][c:23]2=[O:24])[C@:25]([CH3:26])([F:27])[C@@H:28]1[OH:29].[OH:30][c:31]1[cH:32][cH:33][c:34](-[c:35]2[cH:36][c:37]([F:38])[cH:39][cH:40][cH:41]2)[cH:42][cH:43]1>Cl.Oc1c(F)c(F)c(F)c(F)c1F>[CH3:1][CH:2]([CH3:3])[O:4][C:5](=[O:6])[C@H:7]([CH3:8])[NH:9][P:10](=[O:11])([O:12][CH2:13][C@H:14]1[O:15][C@@H:16]([n:17]2[cH:18][cH:19][c:20](=[O:21])[nH:22][c:23]2=[O:24])[C@:25]([CH3:26])([F:27])[C@@H:28]1[OH:29])[O:30][c:31]1[cH:32][cH:33][c:34](-[c:35]2[cH:36][c:37]([F:38])[cH:39][cH:40][cH:41]2)[cH:42][cH:43]1\"}",
"molecule": {
"id": "nbzkisx0o8jhsispr551xcf7",
"inchikey": "NXPAROTWZNVFJE-UDAKBYHZSA-N",
"smiles": "CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccc(-c2cccc(F)c2)cc1"
},
"children": [
{
"id": "cmisbzzoq005619ddn4eucdtz",
"routeId": "cmisbzzoq005419ddde9o5y9c",
"moleculeId": "jidpx591x8oijksr1m5oatff",
"parentId": "cmisbzzoq005519ddifoodgvv",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jidpx591x8oijksr1m5oatff",
"inchikey": "QDQVXVRZVCTVHE-YFKPBYRVSA-N",
"smiles": "CC(C)OC(=O)[C@H](C)N"
},
"children": []
},
{
"id": "cmisbzzoq005719ddxdtzdrct",
"routeId": "cmisbzzoq005419ddde9o5y9c",
"moleculeId": "at2x57jrfskvn5t99xvvbb9s",
"parentId": "cmisbzzoq005519ddifoodgvv",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "at2x57jrfskvn5t99xvvbb9s",
"inchikey": "ARKKGZQTGXJVKW-VPCXQMTMSA-N",
"smiles": "C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O"
},
"children": []
},
{
"id": "cmisbzzor005819ddm1a46y1r",
"routeId": "cmisbzzoq005419ddde9o5y9c",
"moleculeId": "q8nnro3bc3o13al7hln0cdqd",
"parentId": "cmisbzzoq005519ddifoodgvv",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q8nnro3bc3o13al7hln0cdqd",
"inchikey": "XHXFXVLFKHQFAL-UHFFFAOYSA-N",
"smiles": "O=P(Cl)(Cl)Cl"
},
"children": []
},
{
"id": "cmisbzzor005919dd1uie8rke",
"routeId": "cmisbzzoq005419ddde9o5y9c",
"moleculeId": "sqlg7e75ml7hzj75hue68zqb",
"parentId": "cmisbzzoq005519ddifoodgvv",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150361123A1;0227;1803218\",\"rsmi\":\"I[c:6]1[cH:7][c:8]([F:9])[cH:10][cH:11][cH:12]1.OB(O)[c:5]1[cH:4][cH:3][c:2]([OH:1])[cH:14][cH:13]1>Cl[Pd]Cl.O=C(O)O.[Cs+].[Cs+].[Fe+2]>[OH:1][c:2]1[cH:3][cH:4][c:5](-[c:6]2[cH:7][c:8]([F:9])[cH:10][cH:11][cH:12]2)[cH:13][cH:14]1\"}",
"molecule": {
"id": "sqlg7e75ml7hzj75hue68zqb",
"inchikey": "FJMDMKNUDRMOCB-UHFFFAOYSA-N",
"smiles": "Oc1ccc(-c2cccc(F)c2)cc1"
},
"children": [
{
"id": "cmisbzzor005a19ddzmb65a00",
"routeId": "cmisbzzoq005419ddde9o5y9c",
"moleculeId": "lk8aetc078ibswsar8rgmbl1",
"parentId": "cmisbzzor005919dd1uie8rke",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lk8aetc078ibswsar8rgmbl1",
"inchikey": "VSKSBSORLCDRHS-UHFFFAOYSA-N",
"smiles": "Fc1cccc(I)c1"
},
"children": []
},
{
"id": "cmisbzzor005b19ddqqkkj0x4",
"routeId": "cmisbzzoq005419ddde9o5y9c",
"moleculeId": "nb9f1yv56pehrx90hh4pqinq",
"parentId": "cmisbzzor005919dd1uie8rke",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "nb9f1yv56pehrx90hh4pqinq",
"inchikey": "COIQUVGFTILYGA-UHFFFAOYSA-N",
"smiles": "OB(O)c1ccc(O)cc1"
},
"children": []
}
]
}
]
}
}