Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1c(C(=O)N2CCn3c(nnc3-c3ncns3)C2)ccc(F)c1Cl
InChiKey
AYKVECGHWFXSHI-UHFFFAOYSA-N
Route Content Hash
7209cd47ca6e408838ae10bd8c5e5dfde8d3003bb9c1da342d61911ba75eb1a4
Route Signature
feeb581e793843c1b438af6b1b8f6da904eb2758948e55775ec9e134dc34f252
Synthesis route with 3 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07qx00s25iddypzmb4ex",
"signature": "feeb581e793843c1b438af6b1b8f6da904eb2758948e55775ec9e134dc34f252",
"contentHash": "7209cd47ca6e408838ae10bd8c5e5dfde8d3003bb9c1da342d61911ba75eb1a4",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07qx00s15iddoyi9q5gf",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-09039",
"moleculeId": "qpxfolcb0hzgn1xhhfls6kcj",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "qpxfolcb0hzgn1xhhfls6kcj",
"inchikey": "AYKVECGHWFXSHI-UHFFFAOYSA-N",
"smiles": "Cc1c(C(=O)N2CCn3c(nnc3-c3ncns3)C2)ccc(F)c1Cl"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07qx00s35iddgwpjiusv",
"routeId": "cmisc07qx00s25iddypzmb4ex",
"moleculeId": "qpxfolcb0hzgn1xhhfls6kcj",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120157436A1;1061;1229425\",\"rsmi\":\"Cl[C:4]([c:3]1[c:2]([CH3:1])[c:24]([Cl:25])[c:22]([F:23])[cH:21][cH:20]1)=[O:5].[NH:6]1[CH2:7][CH2:8][n:9]2[c:10]([n:11][n:12][c:13]2-[c:14]2[n:15][cH:16][n:17][s:18]2)[CH2:19]1>CCN(CC)CC.CCOC(C)=O.CO.ClCCl.O=C(O)O.[Na+]>[CH3:1][c:2]1[c:3]([C:4](=[O:5])[N:6]2[CH2:7][CH2:8][n:9]3[c:10]([n:11][n:12][c:13]3-[c:14]3[n:15][cH:16][n:17][s:18]3)[CH2:19]2)[cH:20][cH:21][c:22]([F:23])[c:24]1[Cl:25]\"}",
"molecule": {
"id": "qpxfolcb0hzgn1xhhfls6kcj",
"inchikey": "AYKVECGHWFXSHI-UHFFFAOYSA-N",
"smiles": "Cc1c(C(=O)N2CCn3c(nnc3-c3ncns3)C2)ccc(F)c1Cl"
},
"children": [
{
"id": "cmisc07qy00s45iddizml0vby",
"routeId": "cmisc07qx00s25iddypzmb4ex",
"moleculeId": "bqpxkd771kdq1ubknxitnx0l",
"parentId": "cmisc07qx00s35iddgwpjiusv",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120157436A1;0642;1229323\",\"rsmi\":\"O=C(Cl)C(=O)[Cl:6].O[C:4]([c:3]1[c:2]([CH3:1])[c:11]([Cl:12])[c:9]([F:10])[cH:8][cH:7]1)=[O:5]>CN(C)C=O.ClCCl>[CH3:1][c:2]1[c:3]([C:4](=[O:5])[Cl:6])[cH:7][cH:8][c:9]([F:10])[c:11]1[Cl:12]\"}",
"molecule": {
"id": "bqpxkd771kdq1ubknxitnx0l",
"inchikey": "CSJOUMKLLTWKJI-UHFFFAOYSA-N",
"smiles": "Cc1c(C(=O)Cl)ccc(F)c1Cl"
},
"children": [
{
"id": "cmisc07qy00s65idd2mpl5sy2",
"routeId": "cmisc07qx00s25iddypzmb4ex",
"moleculeId": "xsjpj87ttpx5i1r0azey13ys",
"parentId": "cmisc07qy00s45iddizml0vby",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120157436A1;0639;1229322\",\"rsmi\":\"I[CH3:1].[cH:2]1[c:3]([C:4](=[O:5])[OH:6])[cH:7][cH:8][c:9]([F:10])[c:11]1[Cl:12]>C1CCOC1.CC1(C)CCCC(C)(C)N1.[Li]CCCC>[CH3:1][c:2]1[c:3]([C:4](=[O:5])[OH:6])[cH:7][cH:8][c:9]([F:10])[c:11]1[Cl:12]\"}",
"molecule": {
"id": "xsjpj87ttpx5i1r0azey13ys",
"inchikey": "FMNNDKWURCANLD-UHFFFAOYSA-N",
"smiles": "Cc1c(C(=O)O)ccc(F)c1Cl"
},
"children": [
{
"id": "cmisc07qy00s95iddcdyd9o1m",
"routeId": "cmisc07qx00s25iddypzmb4ex",
"moleculeId": "qfctl7qc4jcrfmkz2e4estin",
"parentId": "cmisc07qy00s65idd2mpl5sy2",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qfctl7qc4jcrfmkz2e4estin",
"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
"children": []
},
{
"id": "cmisc07qy00sa5iddobogl1h8",
"routeId": "cmisc07qx00s25iddypzmb4ex",
"moleculeId": "crx99jtq8cjl731ugomlkgd7",
"parentId": "cmisc07qy00s65idd2mpl5sy2",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "crx99jtq8cjl731ugomlkgd7",
"inchikey": "PKTSBFXIHLYGEY-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccc(F)c(Cl)c1"
},
"children": []
}
]
},
{
"id": "cmisc07qy00s75idd0r1uvg01",
"routeId": "cmisc07qx00s25iddypzmb4ex",
"moleculeId": "fw0t29y7yy7syjrkr0i131fb",
"parentId": "cmisc07qy00s45iddizml0vby",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fw0t29y7yy7syjrkr0i131fb",
"inchikey": "CTSLXHKWHWQRSH-UHFFFAOYSA-N",
"smiles": "O=C(Cl)C(=O)Cl"
},
"children": []
}
]
},
{
"id": "cmisc07qy00s55iddrr1t67f5",
"routeId": "cmisc07qx00s25iddypzmb4ex",
"moleculeId": "yj51kw0cd4e3biygs0ljviwi",
"parentId": "cmisc07qx00s35iddgwpjiusv",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120157436A1;0813;1229358\",\"rsmi\":\"CC(C)(C)OC(=O)[N:10]1[CH2:9][c:8]2[n:7][n:6][c:5](-[c:4]3[s:3][n:2][cH:1][n:14]3)[n:13]2[CH2:12][CH2:11]1>Cl>[cH:1]1[n:2][s:3][c:4](-[c:5]2[n:6][n:7][c:8]3[n:13]2[CH2:12][CH2:11][NH:10][CH2:9]3)[n:14]1\"}",
"molecule": {
"id": "yj51kw0cd4e3biygs0ljviwi",
"inchikey": "SVTCMUVJFZIAQG-UHFFFAOYSA-N",
"smiles": "c1nsc(-c2nnc3n2CCNC3)n1"
},
"children": [
{
"id": "cmisc07qy00s85iddydc8z4gk",
"routeId": "cmisc07qx00s25iddypzmb4ex",
"moleculeId": "iq9kapic12j2v9f3xknkkytl",
"parentId": "cmisc07qy00s55iddrr1t67f5",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "iq9kapic12j2v9f3xknkkytl",
"inchikey": "DMIWGCCXLPCSTK-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCn2c(nnc2-c2ncns2)C1"
},
"children": []
}
]
}
]
}
}