Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)N1CCN(c2cc3ccccc3c(C(=O)c3cccnc3N)n2)CC1
InChiKey
XFHBNKSUQZWTSW-UHFFFAOYSA-N
Route Content Hash
2037522f55778872bb0f89e98ed1dc6bee9c7146b6651b93d1558ac95948d7fa
Route Signature
8d2f4d1e9662d812e88c9c7467efca31e379cc442e7c4390addd361d120d9076
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0fx6018rbodd34pe4ihj",
"signature": "fb27ea8142aedf306c7e939856aeaf590143d37e00e3c961e2dc3ec4bbd650a5",
"contentHash": "4ae5470f04bfecd0a7b25ca8c0eb65cf300c7b98575b3962a64ed5e435932042",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0fx6018obodd2f5yv3ig",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-02213",
"moleculeId": "pbxu43x7a06pg0g8187nfyds",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "pbxu43x7a06pg0g8187nfyds",
"inchikey": "XFHBNKSUQZWTSW-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCN(c2cc3ccccc3c(C(=O)c3cccnc3N)n2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisc0fx7018sboddsjgtcejb",
"routeId": "cmisc0fx6018rbodd34pe4ihj",
"moleculeId": "pbxu43x7a06pg0g8187nfyds",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140221334A1;0532;1559005\",\"rsmi\":\"F[c:24]1[c:23]([C:21]([c:20]2[c:19]3[c:14]([cH:13][c:12]([N:11]4[CH2:10][CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:32][CH2:31]4)[n:30]2)[cH:15][cH:16][cH:17][cH:18]3)=[O:22])[cH:29][cH:28][cH:27][n:26]1.[NH3:25]>O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][N:11]([c:12]2[cH:13][c:14]3[cH:15][cH:16][cH:17][cH:18][c:19]3[c:20]([C:21](=[O:22])[c:23]3[c:24]([NH2:25])[n:26][cH:27][cH:28][cH:29]3)[n:30]2)[CH2:31][CH2:32]1\"}",
"molecule": {
"id": "pbxu43x7a06pg0g8187nfyds",
"inchikey": "XFHBNKSUQZWTSW-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCN(c2cc3ccccc3c(C(=O)c3cccnc3N)n2)CC1"
},
"children": [
{
"id": "cmisc0fx7018tbodd1doo86ft",
"routeId": "cmisc0fx6018rbodd34pe4ihj",
"moleculeId": "qaeqgq1pn558mzvniaj03zj8",
"parentId": "cmisc0fx7018sboddsjgtcejb",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140221334A1;0529;1559004\",\"rsmi\":\"CON(C)[C:21](=[O:22])[c:23]1[c:24]([F:25])[n:26][cH:27][cH:28][cH:29]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][N:11]([c:12]2[cH:13][c:14]3[cH:15][cH:16][cH:17][cH:18][c:19]3[cH:20][n:30]2)[CH2:31][CH2:32]1>C1CCOC1.CN(C)CCO.[Li]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][N:11]([c:12]2[cH:13][c:14]3[cH:15][cH:16][cH:17][cH:18][c:19]3[c:20]([C:21](=[O:22])[c:23]3[c:24]([F:25])[n:26][cH:27][cH:28][cH:29]3)[n:30]2)[CH2:31][CH2:32]1\"}",
"molecule": {
"id": "qaeqgq1pn558mzvniaj03zj8",
"inchikey": "ZCQDFYRMXHIMMX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCN(c2cc3ccccc3c(C(=O)c3cccnc3F)n2)CC1"
},
"children": [
{
"id": "cmisc0fx7018vboddzpfwcyeh",
"routeId": "cmisc0fx6018rbodd34pe4ihj",
"moleculeId": "cd0x07g23o82d2l91w4qy5wx",
"parentId": "cmisc0fx7018tbodd1doo86ft",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140221334A1;0525;1559003\",\"rsmi\":\"CC(C)(C)OC(=O)O[C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7].[NH:8]1[CH2:9][CH2:10][N:11]([c:12]2[cH:13][c:14]3[cH:15][cH:16][cH:17][cH:18][c:19]3[cH:20][n:21]2)[CH2:22][CH2:23]1>CCN(CC)CC.ClCCl>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][N:11]([c:12]2[cH:13][c:14]3[cH:15][cH:16][cH:17][cH:18][c:19]3[cH:20][n:21]2)[CH2:22][CH2:23]1\"}",
"molecule": {
"id": "cd0x07g23o82d2l91w4qy5wx",
"inchikey": "DQCPGMUJVQEMQT-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCN(c2cc3ccccc3cn2)CC1"
},
"children": [
{
"id": "cmisc0fx7018xboddq3opbr68",
"routeId": "cmisc0fx6018rbodd34pe4ihj",
"moleculeId": "fqrb2g3v55yvlrjtvwohryhl",
"parentId": "cmisc0fx7018vboddzpfwcyeh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fqrb2g3v55yvlrjtvwohryhl",
"inchikey": "DYHSDKLCOJIUFX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C"
},
"children": []
},
{
"id": "cmisc0fx8018yboddsrssds8i",
"routeId": "cmisc0fx6018rbodd34pe4ihj",
"moleculeId": "alsr5mi53brx41ot6vrkx4mz",
"parentId": "cmisc0fx7018vboddzpfwcyeh",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140221334A1;0522;1559002\",\"rsmi\":\"Cl[c:6]1[cH:5][c:4]2[cH:3][cH:2][cH:1][cH:16][c:15]2[cH:14][n:13]1.[NH:7]1[CH2:8][CH2:9][NH:10][CH2:11][CH2:12]1>OCCO>[cH:1]1[cH:2][cH:3][c:4]2[cH:5][c:6]([N:7]3[CH2:8][CH2:9][NH:10][CH2:11][CH2:12]3)[n:13][cH:14][c:15]2[cH:16]1\"}",
"molecule": {
"id": "alsr5mi53brx41ot6vrkx4mz",
"inchikey": "PJPJVTSCAFZBGN-UHFFFAOYSA-N",
"smiles": "c1ccc2cc(N3CCNCC3)ncc2c1"
},
"children": [
{
"id": "cmisc0fx8018zbodd6qkgsjc7",
"routeId": "cmisc0fx6018rbodd34pe4ihj",
"moleculeId": "bdrn9sc0m79r24owe28sdsu4",
"parentId": "cmisc0fx8018yboddsrssds8i",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bdrn9sc0m79r24owe28sdsu4",
"inchikey": "GLUUGHFHXGJENI-UHFFFAOYSA-N",
"smiles": "C1CNCCN1"
},
"children": []
},
{
"id": "cmisc0fx80190boddgm3szb54",
"routeId": "cmisc0fx6018rbodd34pe4ihj",
"moleculeId": "v6jsbjp0dstg14jm24cf4ntg",
"parentId": "cmisc0fx8018yboddsrssds8i",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "v6jsbjp0dstg14jm24cf4ntg",
"inchikey": "CPCMFADZMOYDSZ-UHFFFAOYSA-N",
"smiles": "Clc1cc2ccccc2cn1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0fx7018wboddeih6pk0p",
"routeId": "cmisc0fx6018rbodd34pe4ihj",
"moleculeId": "oig7vwdwsoyt8rnhtczhgr3m",
"parentId": "cmisc0fx7018tbodd1doo86ft",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "oig7vwdwsoyt8rnhtczhgr3m",
"inchikey": "IJFAVSQQUDKQDH-UHFFFAOYSA-N",
"smiles": "CON(C)C(=O)c1cccnc1F"
},
"children": []
}
]
},
{
"id": "cmisc0fx7018uboddv9y3lc7s",
"routeId": "cmisc0fx6018rbodd34pe4ihj",
"moleculeId": "f8e2zb4tye7yqtxjpdjfu06c",
"parentId": "cmisc0fx7018sboddsjgtcejb",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "f8e2zb4tye7yqtxjpdjfu06c",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"children": []
}
]
}
}