Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)c1ncc(CBr)o1
InChiKey
OALJNMKDYSKDSH-UHFFFAOYSA-N
Route Signature
3b1892052ed0d8181d0c6624ffab694ebb668dc8f228968728a11fa897e06cc2
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc004n01rq19ddbbq04sxx",
"signature": "3b1892052ed0d8181d0c6624ffab694ebb668dc8f228968728a11fa897e06cc2",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc004m01rp19ddek7sk2i0",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-05310",
"moleculeId": "rl2y3ux55k0ndjxebgn330sy",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "rl2y3ux55k0ndjxebgn330sy",
"inchikey": "OALJNMKDYSKDSH-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1ncc(CBr)o1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc004n01rr19dd5gyh37kh",
"routeId": "cmisc004n01rq19ddbbq04sxx",
"moleculeId": "rl2y3ux55k0ndjxebgn330sy",
"parentId": null,
"reactionStepId": "ohsmw50xgfytqbb4gun860z4",
"isLeaf": false,
"molecule": {
"id": "rl2y3ux55k0ndjxebgn330sy",
"inchikey": "OALJNMKDYSKDSH-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1ncc(CBr)o1"
},
"reactionStep": {
"id": "ohsmw50xgfytqbb4gun860z4",
"reactionHash": "54432b33d2f1842c8df25012456f991e249ed6bb5119832a919e3a7d47ac7c48",
"template": null,
"metadata": "{\"ID\":\"US20120220616A1;0058;1263670\",\"rsmi\":\"O=C1CCC(=O)N1[Br:11].[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][cH:8][c:9]([CH3:10])[o:12]1>ClC(Cl)(Cl)Cl.O=C(OOC(=O)c1ccccc1)c1ccccc1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][cH:8][c:9]([CH2:10][Br:11])[o:12]1\"}"
},
"children": [
{
"id": "cmisc004n01rs19dd09b8tkf4",
"routeId": "cmisc004n01rq19ddbbq04sxx",
"moleculeId": "mdthy6hem3qznok1zx87x9vy",
"parentId": "cmisc004n01rr19dd5gyh37kh",
"reactionStepId": "iamnvamljmwt2l4sfj57oxb8",
"isLeaf": false,
"molecule": {
"id": "mdthy6hem3qznok1zx87x9vy",
"inchikey": "AVQLWUGRGBPYLN-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1ncc(C)o1"
},
"reactionStep": {
"id": "iamnvamljmwt2l4sfj57oxb8",
"reactionHash": "07c3aad0b3547db0f59311f78c181987a8667f4d96f65187acf0e11aedc36e36",
"template": null,
"metadata": "{\"ID\":\"US20120220616A1;0057;1263669\",\"rsmi\":\"O=[C:9]([CH2:8][NH:7][C:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])=[O:11])[CH3:10]>Cc1ccccc1.O.O=P(Cl)(Cl)Cl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][cH:8][c:9]([CH3:10])[o:11]1\"}"
},
"children": [
{
"id": "cmisc004n01ru19ddh1zbolkj",
"routeId": "cmisc004n01rq19ddbbq04sxx",
"moleculeId": "hhxzdsx9i7k3av2ryppnvvhf",
"parentId": "cmisc004n01rs19dd09b8tkf4",
"reactionStepId": "vomoshse95veo8un9toa297v",
"isLeaf": false,
"molecule": {
"id": "hhxzdsx9i7k3av2ryppnvvhf",
"inchikey": "ITJNGUUXCZIMTD-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(=O)NCC(C)=O"
},
"reactionStep": {
"id": "vomoshse95veo8un9toa297v",
"reactionHash": "8ca776fab87ded86e3fdd6302074c5f5b1b5c83066282e5c971f32181c9a9338",
"template": null,
"metadata": "{\"ID\":\"US20120220616A1;0055;1263668\",\"rsmi\":\"[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6](=[O:7])[NH:8][CH2:9][CH:10]([CH3:11])[OH:12]>CC(=O)OI1(OC(C)=O)(OC(C)=O)OC(=O)c2ccccc21.ClCCl.O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6](=[O:7])[NH:8][CH2:9][C:10]([CH3:11])=[O:12]\"}"
},
"children": [
{
"id": "cmisc004o01rv19ddkq4fe0fh",
"routeId": "cmisc004n01rq19ddbbq04sxx",
"moleculeId": "zh6gmbcevg2rpr3ba60ylfww",
"parentId": "cmisc004n01ru19ddh1zbolkj",
"reactionStepId": "n2ej5khh49kuojqtomffoit5",
"isLeaf": false,
"molecule": {
"id": "zh6gmbcevg2rpr3ba60ylfww",
"inchikey": "WVMITIFDHVQLPI-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(=O)NCC(C)O"
},
"reactionStep": {
"id": "n2ej5khh49kuojqtomffoit5",
"reactionHash": "dd53efc34f31a52d89db010dabe7dbf6cd27fac1c704bb07c95ab8fe0aaae5ed",
"template": null,
"metadata": "{\"ID\":\"US20120220616A1;0053;1263667\",\"rsmi\":\"Cl[C:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])=[O:7].[NH2:8][CH2:9][CH:10]([CH3:11])[OH:12]>CCN(CC)CC.ClCCl.O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6](=[O:7])[NH:8][CH2:9][CH:10]([CH3:11])[OH:12]\"}"
},
"children": [
{
"id": "cmisc004o01rw19dd6frt5bzh",
"routeId": "cmisc004n01rq19ddbbq04sxx",
"moleculeId": "tulaurh85ona9mziu2u4fa3h",
"parentId": "cmisc004o01rv19ddkq4fe0fh",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "tulaurh85ona9mziu2u4fa3h",
"inchikey": "HXKKHQJGJAFBHI-UHFFFAOYSA-N",
"smiles": "CC(O)CN"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc004p01rx19dduduip8o7",
"routeId": "cmisc004n01rq19ddbbq04sxx",
"moleculeId": "cs9yo0x2l63n5rhuetzc8kfp",
"parentId": "cmisc004o01rv19ddkq4fe0fh",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "cs9yo0x2l63n5rhuetzc8kfp",
"inchikey": "OWZFULPEVHKEKS-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(=O)Cl"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
},
{
"id": "cmisc004n01rt19ddacaptlun",
"routeId": "cmisc004n01rq19ddbbq04sxx",
"moleculeId": "lk19umm8fdaaxtl1jqdxm7dp",
"parentId": "cmisc004n01rr19dd5gyh37kh",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "lk19umm8fdaaxtl1jqdxm7dp",
"inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Br"
},
"reactionStep": null,
"children": []
}
]
}
}