Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)c1cc(C#N)c(N2CCC(c3nnc(Cc4ccccc4)[nH]3)CC2)nc1C
InChiKey
OJBOSYPBVDCQRK-UHFFFAOYSA-N
Route Content Hash
5885b7b51d2eeb8ac4e366b7387bd7898db2a737b924991588017e2b9bfce465
Route Signature
8ac4a031f323e1d9cf60e4696395ed3a101c47036de433b0f7dfbe6044be0cee
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": "cmisc07qe00qg5iddy59yq47n",
"signature": "8ac4a031f323e1d9cf60e4696395ed3a101c47036de433b0f7dfbe6044be0cee",
"contentHash": "5885b7b51d2eeb8ac4e366b7387bd7898db2a737b924991588017e2b9bfce465",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07qe00qf5idd4tg1bnou",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-03908",
"moleculeId": "mig9vbzbz2femnhhdwfss03a",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "mig9vbzbz2femnhhdwfss03a",
"inchikey": "OJBOSYPBVDCQRK-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc(C#N)c(N2CCC(c3nnc(Cc4ccccc4)[nH]3)CC2)nc1C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07qe00qh5iddgcn58inw",
"routeId": "cmisc07qe00qg5iddy59yq47n",
"moleculeId": "mig9vbzbz2femnhhdwfss03a",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110059981A9;0269;1024630\",\"rsmi\":\"Cl[c:10]1[n:9][c:7]([CH3:8])[c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:32][c:29]1[C:30]#[N:31].[NH:11]1[CH2:12][CH2:13][CH:14]([c:15]2[n:16][n:17][c:18]([CH2:19][c:20]3[cH:21][cH:22][cH:23][cH:24][cH:25]3)[nH:26]2)[CH2:27][CH2:28]1>CCN(C(C)C)C(C)C.CCO.O=C(O)O.[Na+].c1nnco1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([CH3:8])[n:9][c:10]([N:11]2[CH2:12][CH2:13][CH:14]([c:15]3[n:16][n:17][c:18]([CH2:19][c:20]4[cH:21][cH:22][cH:23][cH:24][cH:25]4)[nH:26]3)[CH2:27][CH2:28]2)[c:29]([C:30]#[N:31])[cH:32]1\"}",
"molecule": {
"id": "mig9vbzbz2femnhhdwfss03a",
"inchikey": "OJBOSYPBVDCQRK-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc(C#N)c(N2CCC(c3nnc(Cc4ccccc4)[nH]3)CC2)nc1C"
},
"children": [
{
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"moleculeId": "c0zzlu9v7fh19ea4o52su55u",
"parentId": "cmisc07qe00qh5iddgcn58inw",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110059981A9;0248;1024622\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:11].O=[c:10]1[nH:9][c:7]([CH3:8])[c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:15][c:12]1[C:13]#[N:14]>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([CH3:8])[n:9][c:10]([Cl:11])[c:12]([C:13]#[N:14])[cH:15]1\"}",
"molecule": {
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"smiles": "CCOC(=O)c1cc(C#N)c(Cl)nc1C"
},
"children": [
{
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"moleculeId": "jtq9ml7t6bsym99xju0ge7wu",
"parentId": "cmisc07qf00qi5iddowaawyup",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110059981A9;0247;1024621\",\"rsmi\":\"CN(C)[CH:15]=[C:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[C:7](=O)[CH3:8].[NH2:9][C:10](=[O:11])[CH2:12][C:13]#[N:14]>C1CCOC1.CC(=O)O.Cl.[HH].[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([CH3:8])[nH:9][c:10](=[O:11])[c:12]([C:13]#[N:14])[cH:15]1\"}",
"molecule": {
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"inchikey": "FCPREFULXHVXGA-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc(C#N)c(O)nc1C"
},
"children": [
{
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"moleculeId": "bv32ikust6vcggf6g0zujrb8",
"parentId": "cmisc07qf00qk5idd5hwg01h6",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bv32ikust6vcggf6g0zujrb8",
"inchikey": "LQSOVGAUOHMPLK-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(=CN(C)C)C(C)=O"
},
"children": []
},
{
"id": "cmisc07qf00qo5iddpzvxqrw1",
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"moleculeId": "hgbk9o5u9p2a2lqohk3z8td5",
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"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hgbk9o5u9p2a2lqohk3z8td5",
"inchikey": "DGJMPUGMZIKDRO-UHFFFAOYSA-N",
"smiles": "N#CCC(=N)O"
},
"children": []
}
]
},
{
"id": "cmisc07qf00ql5iddg9efm12x",
"routeId": "cmisc07qe00qg5iddy59yq47n",
"moleculeId": "q8nnro3bc3o13al7hln0cdqd",
"parentId": "cmisc07qf00qi5iddowaawyup",
"isLeaf": true,
"reactionHash": null,
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"molecule": {
"id": "q8nnro3bc3o13al7hln0cdqd",
"inchikey": "XHXFXVLFKHQFAL-UHFFFAOYSA-N",
"smiles": "O=P(Cl)(Cl)Cl"
},
"children": []
}
]
},
{
"id": "cmisc07qf00qj5idd8yfzptll",
"routeId": "cmisc07qe00qg5iddy59yq47n",
"moleculeId": "n4ieq16qw44gxjco4063umzp",
"parentId": "cmisc07qe00qh5iddgcn58inw",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110059981A9;0267;1024629\",\"rsmi\":\"CC(C)(C)OC(=O)[N:13]1[CH2:12][CH2:11][CH:10]([c:9]2[n:8][n:7][c:6]([CH2:5][c:4]3[cH:3][cH:2][cH:1][cH:18][cH:17]3)[nH:16]2)[CH2:15][CH2:14]1>ClCCl.O=C(O)C(F)(F)F.c1nnco1>[cH:1]1[cH:2][cH:3][c:4]([CH2:5][c:6]2[n:7][n:8][c:9]([CH:10]3[CH2:11][CH2:12][NH:13][CH2:14][CH2:15]3)[nH:16]2)[cH:17][cH:18]1\"}",
"molecule": {
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"inchikey": "AZZAAWOOTKXLNZ-UHFFFAOYSA-N",
"smiles": "c1ccc(Cc2nnc(C3CCNCC3)[nH]2)cc1"
},
"children": [
{
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"moleculeId": "i94gafcpb2f48h37kozz8lpq",
"parentId": "cmisc07qf00qj5idd8yfzptll",
"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"inchikey": "OOSVMQSFMYDWFQ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(c2nnc(Cc3ccccc3)[nH]2)CC1"
},
"children": []
}
]
}
]
}
}