Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3ccc(F)c(C#N)c3)cc2)C(N)=O)CCOCC1
InChiKey
LWGSUAFGEQODNP-QFIPXVFZSA-N
Route Content Hash
040cacc404ef220e3ba06c0c4adf2b456d4b0858d38ce9d223890a215b0fc3bc
Route Signature
fe5887611555d10b5ae4cc05ef17f7f0665efca45a6d409dab55f8d8fe168ac4
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": "cmisc007f022b19dd49eo86wm",
"signature": "fe5887611555d10b5ae4cc05ef17f7f0665efca45a6d409dab55f8d8fe168ac4",
"contentHash": "040cacc404ef220e3ba06c0c4adf2b456d4b0858d38ce9d223890a215b0fc3bc",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0d0u019va8ddulo8x02t",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-07841",
"moleculeId": "ka3fraf55y18dkpwloe9w0mb",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "ka3fraf55y18dkpwloe9w0mb",
"inchikey": "LWGSUAFGEQODNP-QFIPXVFZSA-N",
"smiles": "CC(C)(C)OC(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3ccc(F)c(C#N)c3)cc2)C(N)=O)CCOCC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc007f022c19ddkogttqxh",
"routeId": "cmisc007f022b19dd49eo86wm",
"moleculeId": "ka3fraf55y18dkpwloe9w0mb",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120329775A1;0474;1314775\",\"rsmi\":\"I[c:18]1[cH:17][cH:16][c:15]([CH2:14][C@H:13]([NH:12][C:10]([C:9]2([NH:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:33][CH2:34][O:35][CH2:36][CH2:37]2)=[O:11])[C:30]([NH2:31])=[O:32])[cH:29][cH:28]1.OB(O)[c:19]1[cH:20][c:21]([C:22]#[N:23])[c:24]([F:25])[cH:26][cH:27]1>CC#N.O=C(O)O.[K+].[K+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][C:9]1([C:10](=[O:11])[NH:12][C@@H:13]([CH2:14][c:15]2[cH:16][cH:17][c:18](-[c:19]3[cH:20][c:21]([C:22]#[N:23])[c:24]([F:25])[cH:26][cH:27]3)[cH:28][cH:29]2)[C:30]([NH2:31])=[O:32])[CH2:33][CH2:34][O:35][CH2:36][CH2:37]1\"}",
"molecule": {
"id": "ka3fraf55y18dkpwloe9w0mb",
"inchikey": "LWGSUAFGEQODNP-QFIPXVFZSA-N",
"smiles": "CC(C)(C)OC(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3ccc(F)c(C#N)c3)cc2)C(N)=O)CCOCC1"
},
"children": [
{
"id": "cmisc007f022d19ddxsqerw7g",
"routeId": "cmisc007f022b19dd49eo86wm",
"moleculeId": "spn86zxzidjvy6dewq7ms2yu",
"parentId": "cmisc007f022c19ddkogttqxh",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120329775A1;0237;1314721\",\"rsmi\":\"O[C:10]([C:9]1([NH:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:25][CH2:26][O:27][CH2:28][CH2:29]1)=[O:11].[NH2:12][C@@H:13]([CH2:14][c:15]1[cH:16][cH:17][c:18]([I:19])[cH:20][cH:21]1)[C:22]([NH2:23])=[O:24]>CCN(C(C)C)C(C)C.CN(C)C(On1nnc2ccccc21)=[N+](C)C.CN(C)C=O.F[B-](F)(F)F>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][C:9]1([C:10](=[O:11])[NH:12][C@@H:13]([CH2:14][c:15]2[cH:16][cH:17][c:18]([I:19])[cH:20][cH:21]2)[C:22]([NH2:23])=[O:24])[CH2:25][CH2:26][O:27][CH2:28][CH2:29]1\"}",
"molecule": {
"id": "spn86zxzidjvy6dewq7ms2yu",
"inchikey": "GHNNPRUUZNXUGI-HNNXBMFYSA-N",
"smiles": "CC(C)(C)OC(=O)NC1(C(=O)N[C@@H](Cc2ccc(I)cc2)C(N)=O)CCOCC1"
},
"children": [
{
"id": "cmisc007g022f19ddwlnz8bdg",
"routeId": "cmisc007f022b19dd49eo86wm",
"moleculeId": "acyonupo4ivp5d78zr69psdw",
"parentId": "cmisc007f022d19ddxsqerw7g",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "acyonupo4ivp5d78zr69psdw",
"inchikey": "SPPDKPRJPFTBEV-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(O)=NC1(C(=O)O)CCOCC1"
},
"children": []
},
{
"id": "cmisc007g022g19dddxhnpiyy",
"routeId": "cmisc007f022b19dd49eo86wm",
"moleculeId": "mebiyh4o8mp3psn6pevmq4hy",
"parentId": "cmisc007f022d19ddxsqerw7g",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120329775A1;0233;1314720\",\"rsmi\":\"CC(C)(C)OC(=O)[NH:5][C@H:4]([C:2]([NH2:1])=[O:3])[CH2:6][c:7]1[cH:8][cH:9][c:10]([I:11])[cH:12][cH:13]1>ClCCl.O=C(O)C(F)(F)F>[NH2:1][C:2](=[O:3])[C@@H:4]([NH2:5])[CH2:6][c:7]1[cH:8][cH:9][c:10]([I:11])[cH:12][cH:13]1\"}",
"molecule": {
"id": "mebiyh4o8mp3psn6pevmq4hy",
"inchikey": "AQQGIRLSOBZONA-QMMMGPOBSA-N",
"smiles": "NC(=O)[C@@H](N)Cc1ccc(I)cc1"
},
"children": [
{
"id": "cmisc007g022h19ddiat9h5zf",
"routeId": "cmisc007f022b19dd49eo86wm",
"moleculeId": "pkhhmqpqr0xjjeivev90na0m",
"parentId": "cmisc007g022g19dddxhnpiyy",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120329775A1;0230;1314719\",\"rsmi\":\"O[C:18]([C@@H:9]([NH:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:10][c:11]1[cH:12][cH:13][c:14]([I:15])[cH:16][cH:17]1)=[O:20].[NH3:19]>CCN1CCOCC1.CN(C)C(On1nnc2ccccc21)=[N+](C)C.CN(C)C=O.F[B-](F)(F)F.O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][C@@H:9]([CH2:10][c:11]1[cH:12][cH:13][c:14]([I:15])[cH:16][cH:17]1)[C:18]([NH2:19])=[O:20]\"}",
"molecule": {
"id": "pkhhmqpqr0xjjeivev90na0m",
"inchikey": "FGLIDWYLHHPLPF-NSHDSACASA-N",
"smiles": "CC(C)(C)OC(=O)N[C@@H](Cc1ccc(I)cc1)C(N)=O"
},
"children": [
{
"id": "cmisc007g022i19ddnzfli26v",
"routeId": "cmisc007f022b19dd49eo86wm",
"moleculeId": "q8oi5a0jga97z7vu05rudy9z",
"parentId": "cmisc007g022h19ddiat9h5zf",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q8oi5a0jga97z7vu05rudy9z",
"inchikey": "JZLZDBGQWRBTHN-NSHDSACASA-N",
"smiles": "CC(C)(C)OC(=O)N[C@@H](Cc1ccc(I)cc1)C(=O)O"
},
"children": []
},
{
"id": "cmisc007g022j19ddrbryzcrd",
"routeId": "cmisc007f022b19dd49eo86wm",
"moleculeId": "f8e2zb4tye7yqtxjpdjfu06c",
"parentId": "cmisc007g022h19ddiat9h5zf",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "f8e2zb4tye7yqtxjpdjfu06c",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisc007f022e19ddtl1swkcc",
"routeId": "cmisc007f022b19dd49eo86wm",
"moleculeId": "pjsax8279mi0y7vp5tefstkz",
"parentId": "cmisc007f022c19ddkogttqxh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "pjsax8279mi0y7vp5tefstkz",
"inchikey": "OLKIYJDSLMKNLC-UHFFFAOYSA-N",
"smiles": "N#Cc1cc(B(O)O)ccc1F"
},
"children": []
}
]
}
}