Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)c1cnc(-c2cc(OCC3CC3)c(C3CC3)cn2)o1
InChiKey
RLIQVMMSZNAHLH-UHFFFAOYSA-N
Route Content Hash
0a9ace4937499754bb776f3efabc45c5c4cb63c87af74820e91f4878e9111354
Route Signature
5cef903f656867d9dcd690038cb0dbfb77624e8e8b8d1211b98c8331ceda2eb3
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0ao802xd7qddotbm05u6",
"signature": "5cef903f656867d9dcd690038cb0dbfb77624e8e8b8d1211b98c8331ceda2eb3",
"contentHash": "0a9ace4937499754bb776f3efabc45c5c4cb63c87af74820e91f4878e9111354",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0ao802xc7qddxqrpurio",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00525",
"moleculeId": "whx6pe82j4d0ocgrwc0dtnqe",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "whx6pe82j4d0ocgrwc0dtnqe",
"inchikey": "RLIQVMMSZNAHLH-UHFFFAOYSA-N",
"smiles": "CC(C)(C)c1cnc(-c2cc(OCC3CC3)c(C3CC3)cn2)o1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0ao902xe7qddueet0prm",
"routeId": "cmisc0ao802xd7qddotbm05u6",
"moleculeId": "whx6pe82j4d0ocgrwc0dtnqe",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160016968A1;0520;1823654\",\"rsmi\":\"O=[C:5]([C:2]([CH3:1])([CH3:3])[CH3:4])[CH2:6][NH:7][C:8]([c:9]1[n:10][cH:11][c:12]([CH:13]2[CH2:14][CH2:15]2)[c:16]([O:17][CH2:18][CH:19]2[CH2:20][CH2:21]2)[cH:22]1)=[O:23]>CC#N.CCCCCCC.CCN(CC)CC.CCOC(C)=O.ClC(Cl)(Cl)C(Cl)(Cl)Cl.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[cH:6][n:7][c:8](-[c:9]2[n:10][cH:11][c:12]([CH:13]3[CH2:14][CH2:15]3)[c:16]([O:17][CH2:18][CH:19]3[CH2:20][CH2:21]3)[cH:22]2)[o:23]1\"}",
"molecule": {
"id": "whx6pe82j4d0ocgrwc0dtnqe",
"inchikey": "RLIQVMMSZNAHLH-UHFFFAOYSA-N",
"smiles": "CC(C)(C)c1cnc(-c2cc(OCC3CC3)c(C3CC3)cn2)o1"
},
"children": [
{
"id": "cmisc0ao902xf7qddizfcfy19",
"routeId": "cmisc0ao802xd7qddotbm05u6",
"moleculeId": "xo8cyqo9rois7lb53ugl6uqw",
"parentId": "cmisc0ao902xe7qddueet0prm",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160016968A1;0518;1823653\",\"rsmi\":\"[CH3:1][C:2]([CH3:3])([CH3:4])[CH:5]([OH:6])[CH2:7][NH:8][C:9](=[O:10])[c:11]1[n:12][cH:13][c:14]([CH:15]2[CH2:16][CH2:17]2)[c:18]([O:19][CH2:20][CH:21]2[CH2:22][CH2:23]2)[cH:24]1>CC(=O)OI1(OC(C)=O)(OC(C)=O)OC(=O)c2ccccc21.CCCCCCC.CCOC(C)=O.ClCCl.O=C(O)O.O=S(O)(O)=S.[Na+].[Na+].[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[C:5](=[O:6])[CH2:7][NH:8][C:9](=[O:10])[c:11]1[n:12][cH:13][c:14]([CH:15]2[CH2:16][CH2:17]2)[c:18]([O:19][CH2:20][CH:21]2[CH2:22][CH2:23]2)[cH:24]1\"}",
"molecule": {
"id": "xo8cyqo9rois7lb53ugl6uqw",
"inchikey": "OWYIJJHZKPAODA-UHFFFAOYSA-N",
"smiles": "CC(C)(C)C(=O)CNC(=O)c1cc(OCC2CC2)c(C2CC2)cn1"
},
"children": [
{
"id": "cmisc0ao902xg7qddxa0270fx",
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"moleculeId": "klmr4razxccsciaftb12nqv3",
"parentId": "cmisc0ao902xf7qddizfcfy19",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160016968A1;0516;1823652\",\"rsmi\":\"O[C:9](=[O:10])[c:11]1[n:12][cH:13][c:14]([CH:15]2[CH2:16][CH2:17]2)[c:18]([O:19][CH2:20][CH:21]2[CH2:22][CH2:23]2)[cH:24]1.[CH3:1][C:2]([CH3:3])([CH3:4])[CH:5]([OH:6])[CH2:7][NH2:8]>CCCCCCC.CCN(C(C)C)C(C)C.CCOC(C)=O.CN(C)C(On1nnc2cccnc21)=[N+](C)C.Cl.ClCCl.F[PH](F)(F)(F)(F)F>[CH3:1][C:2]([CH3:3])([CH3:4])[CH:5]([OH:6])[CH2:7][NH:8][C:9](=[O:10])[c:11]1[n:12][cH:13][c:14]([CH:15]2[CH2:16][CH2:17]2)[c:18]([O:19][CH2:20][CH:21]2[CH2:22][CH2:23]2)[cH:24]1\"}",
"molecule": {
"id": "klmr4razxccsciaftb12nqv3",
"inchikey": "SHBBDXPJASJCHJ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)C(O)CNC(=O)c1cc(OCC2CC2)c(C2CC2)cn1"
},
"children": [
{
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"parentId": "cmisc0ao902xg7qddxa0270fx",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wd29uixt8vfqnvkkjovl9c2y",
"inchikey": "PROOIQLVYNCTIE-UHFFFAOYSA-N",
"smiles": "CC(C)(C)C(O)CN"
},
"children": []
},
{
"id": "cmisc0aoa02xi7qddn5cqij8j",
"routeId": "cmisc0ao802xd7qddotbm05u6",
"moleculeId": "ydq8nbb88hnxxln4jwors5uy",
"parentId": "cmisc0ao902xg7qddxa0270fx",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160016968A1;0332;1823565\",\"rsmi\":\"N#[C:2][c:4]1[n:5][cH:6][c:7]([CH:8]2[CH2:9][CH2:10]2)[c:11]([O:12][CH2:13][CH:14]2[CH2:15][CH2:16]2)[cH:17]1.[OH2:1].[OH2:3]>Cl.[K+]>[O:1]=[C:2]([OH:3])[c:4]1[n:5][cH:6][c:7]([CH:8]2[CH2:9][CH2:10]2)[c:11]([O:12][CH2:13][CH:14]2[CH2:15][CH2:16]2)[cH:17]1\"}",
"molecule": {
"id": "ydq8nbb88hnxxln4jwors5uy",
"inchikey": "WCOAHUBZGBPHJH-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cc(OCC2CC2)c(C2CC2)cn1"
},
"children": [
{
"id": "cmisc0aoa02xj7qdd6by62wtn",
"routeId": "cmisc0ao802xd7qddotbm05u6",
"moleculeId": "qphw20ij78zlryjnfr6xrere",
"parentId": "cmisc0aoa02xi7qddn5cqij8j",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160016968A1;0330;1823564\",\"rsmi\":\"Br[c:3]1[n:4][cH:5][c:6]([CH:7]2[CH2:8][CH2:9]2)[c:10]([O:11][CH2:12][CH:13]2[CH2:14][CH2:15]2)[cH:16]1.[Cu][C:2]#[N:1]>C1COCCO1.CC[N+](CC)(CC)CC.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.C#N.[Fe+2].[Pd].[Pd]>[N:1]#[C:2][c:3]1[n:4][cH:5][c:6]([CH:7]2[CH2:8][CH2:9]2)[c:10]([O:11][CH2:12][CH:13]2[CH2:14][CH2:15]2)[cH:16]1\"}",
"molecule": {
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"inchikey": "MYPBHRWZKGSHHW-UHFFFAOYSA-N",
"smiles": "N#Cc1cc(OCC2CC2)c(C2CC2)cn1"
},
"children": [
{
"id": "cmisc0aob02xm7qddhvqcokau",
"routeId": "cmisc0ao802xd7qddotbm05u6",
"moleculeId": "nah49pw9df791a0xdawx9co3",
"parentId": "cmisc0aoa02xj7qdd6by62wtn",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "RSXQXSKKEQPSDD-UHFFFAOYSA-N",
"smiles": "Brc1cc(OCC2CC2)c(C2CC2)cn1"
},
"children": []
},
{
"id": "cmisc0aob02xn7qdd6hokc6wk",
"routeId": "cmisc0ao802xd7qddotbm05u6",
"moleculeId": "a44p5hh3ehjlebx17jn2c320",
"parentId": "cmisc0aoa02xj7qdd6by62wtn",
"isLeaf": true,
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"metadata": null,
"molecule": {
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"inchikey": "DULSAGLWMRMKCQ-UHFFFAOYSA-N",
"smiles": "N#[C][Cu]"
},
"children": []
}
]
},
{
"id": "cmisc0aob02xk7qddskovpz80",
"routeId": "cmisc0ao802xd7qddotbm05u6",
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"parentId": "cmisc0aoa02xi7qddn5cqij8j",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ubw4bpf4qmrt0k7iiw7sv8pu",
"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-N",
"smiles": "O"
},
"children": []
},
{
"id": "cmisc0aob02xl7qddy6wau6i4",
"routeId": "cmisc0ao802xd7qddotbm05u6",
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"metadata": null,
"molecule": {
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"smiles": "O"
},
"children": []
}
]
}
]
}
]
}
]
}
}