Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1nn2cc(-c3cc4c(OCc5csc(C6(F)CCOCC6)n5)cc(Cl)cc4o3)nc2s1
InChiKey
XAAGLIXHTMLMLA-UHFFFAOYSA-N
Route Content Hash
c52e5aa97c5b4a1a58fbe394466011b887879569ed0fa6b3f75cec74795d8b6a
Route Signature
68f7b4b9dff3da9584c618399b41a6fcaac2b57ff848a5d760a1c55260abcf2d
Synthesis route with 4 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0842025p5iddzbwh7qbl",
"signature": "68f7b4b9dff3da9584c618399b41a6fcaac2b57ff848a5d760a1c55260abcf2d",
"contentHash": "c52e5aa97c5b4a1a58fbe394466011b887879569ed0fa6b3f75cec74795d8b6a",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc0842025o5iddldtdf8y7",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-00129",
"moleculeId": "jejre6qrdcyak2wgx6lvzgl5",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "jejre6qrdcyak2wgx6lvzgl5",
"inchikey": "XAAGLIXHTMLMLA-UHFFFAOYSA-N",
"smiles": "COc1nn2cc(-c3cc4c(OCc5csc(C6(F)CCOCC6)n5)cc(Cl)cc4o3)nc2s1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0843025q5iddrknrvl6p",
"routeId": "cmisc0842025p5iddzbwh7qbl",
"moleculeId": "jejre6qrdcyak2wgx6lvzgl5",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150094297A1;2152;1672411\",\"rsmi\":\"Br[CH2:18][c:19]1[cH:20][s:21][c:22]([C:23]2([F:24])[CH2:25][CH2:26][O:27][CH2:28][CH2:29]2)[n:30]1.[CH3:1][O:2][c:3]1[n:4][n:5]2[cH:6][c:7](-[c:8]3[cH:9][c:10]4[c:11]([cH:12][c:13]([Cl:14])[cH:15][c:16]4[OH:17])[o:31]3)[n:32][c:33]2[s:34]1>CCOC(C)=O.CN(C)C=O.ClCCl.O.O=C(O)O.[K+].[K+]>[CH3:1][O:2][c:3]1[n:4][n:5]2[cH:6][c:7](-[c:8]3[cH:9][c:10]4[c:11]([cH:12][c:13]([Cl:14])[cH:15][c:16]4[O:17][CH2:18][c:19]4[cH:20][s:21][c:22]([C:23]5([F:24])[CH2:25][CH2:26][O:27][CH2:28][CH2:29]5)[n:30]4)[o:31]3)[n:32][c:33]2[s:34]1\"}",
"molecule": {
"id": "jejre6qrdcyak2wgx6lvzgl5",
"inchikey": "XAAGLIXHTMLMLA-UHFFFAOYSA-N",
"smiles": "COc1nn2cc(-c3cc4c(OCc5csc(C6(F)CCOCC6)n5)cc(Cl)cc4o3)nc2s1"
},
"children": [
{
"id": "cmisc0843025r5iddrorrg8eb",
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"moleculeId": "ppwa59i6spyjqi5qqw68ucwy",
"parentId": "cmisc0843025q5iddrknrvl6p",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150094297A1;2144;1672410\",\"rsmi\":\"c1ccc(C[O:12][c:11]2[c:10]3[cH:9][c:8](-[c:7]4[cH:6][n:5]5[n:4][c:3]([O:2][CH3:1])[s:21][c:20]5[n:19]4)[o:18][c:17]3[cH:16][c:14]([Cl:15])[cH:13]2)cc1>Cc1cc(C)c(C)c(C)c1C.ClB(Cl)Cl.ClCCl.O.O=C(O)O.[Na+]>[CH3:1][O:2][c:3]1[n:4][n:5]2[cH:6][c:7](-[c:8]3[cH:9][c:10]4[c:11]([OH:12])[cH:13][c:14]([Cl:15])[cH:16][c:17]4[o:18]3)[n:19][c:20]2[s:21]1\"}",
"molecule": {
"id": "ppwa59i6spyjqi5qqw68ucwy",
"inchikey": "YZZFXDXYPYKSOC-UHFFFAOYSA-N",
"smiles": "COc1nn2cc(-c3cc4c(O)cc(Cl)cc4o3)nc2s1"
},
"children": [
{
"id": "cmisc0844025t5idd5z8zurgd",
"routeId": "cmisc0842025p5iddzbwh7qbl",
"moleculeId": "zrh980h8o1qapevaafnwxwah",
"parentId": "cmisc0843025r5iddrorrg8eb",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150094297A1;2142;1672409\",\"rsmi\":\"Br[c:3]1[n:4][n:5]2[cH:6][c:7](-[c:8]3[cH:9][c:10]4[c:11]([cH:12][c:13]([Cl:14])[cH:15][c:16]4[O:17][CH2:18][c:19]4[cH:20][cH:21][cH:22][cH:23][cH:24]4)[o:25]3)[n:26][c:27]2[s:28]1.[CH3:1][OH:2]>CCOC(C)=O.CO.ClCCl.[Na+]>[CH3:1][O:2][c:3]1[n:4][n:5]2[cH:6][c:7](-[c:8]3[cH:9][c:10]4[c:11]([cH:12][c:13]([Cl:14])[cH:15][c:16]4[O:17][CH2:18][c:19]4[cH:20][cH:21][cH:22][cH:23][cH:24]4)[o:25]3)[n:26][c:27]2[s:28]1\"}",
"molecule": {
"id": "zrh980h8o1qapevaafnwxwah",
"inchikey": "GTSNMFZVVWGEKE-UHFFFAOYSA-N",
"smiles": "COc1nn2cc(-c3cc4c(OCc5ccccc5)cc(Cl)cc4o3)nc2s1"
},
"children": [
{
"id": "cmisc0844025w5iddqzrhy1a4",
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"moleculeId": "y790ioi31weqeg9ahm6kojx2",
"parentId": "cmisc0844025t5idd5z8zurgd",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "y790ioi31weqeg9ahm6kojx2",
"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
"children": []
},
{
"id": "cmisc0844025x5idd2ai20yn9",
"routeId": "cmisc0842025p5iddzbwh7qbl",
"moleculeId": "vgi0njujuoxj997j8072uuz8",
"parentId": "cmisc0844025t5idd5z8zurgd",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150094297A1;2140;1672408\",\"rsmi\":\"O=[C:8]([c:7]1[cH:6][c:5]2[c:4]([cH:3][c:2]([Cl:1])[cH:27][c:18]2[O:19][CH2:20][c:21]2[cH:22][cH:23][cH:24][cH:25][cH:26]2)[o:17]1)[CH2:9]Br.[n:10]1[n:11][c:12]([Br:13])[s:14][c:15]1[NH2:16]>CC(C)O>[Cl:1][c:2]1[cH:3][c:4]2[c:5]([cH:6][c:7](-[c:8]3[cH:9][n:10]4[n:11][c:12]([Br:13])[s:14][c:15]4[n:16]3)[o:17]2)[c:18]([O:19][CH2:20][c:21]2[cH:22][cH:23][cH:24][cH:25][cH:26]2)[cH:27]1\"}",
"molecule": {
"id": "vgi0njujuoxj997j8072uuz8",
"inchikey": "FOZWIAVQOLNSAV-UHFFFAOYSA-N",
"smiles": "Clc1cc(OCc2ccccc2)c2cc(-c3cn4nc(Br)sc4n3)oc2c1"
},
"children": [
{
"id": "cmisc084402605iddayc2ztsi",
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"moleculeId": "znclv19cxn9cfpx5ssdb9cw6",
"parentId": "cmisc0844025x5idd2ai20yn9",
"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
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"inchikey": "GLYQQFBHCFPEEU-UHFFFAOYSA-N",
"smiles": "Nc1nnc(Br)s1"
},
"children": []
},
{
"id": "cmisc084402615idd8s8c32mu",
"routeId": "cmisc0842025p5iddzbwh7qbl",
"moleculeId": "f7f2zz95lcqhzlyia8t1bohl",
"parentId": "cmisc0844025x5idd2ai20yn9",
"isLeaf": true,
"reactionHash": null,
"template": null,
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"molecule": {
"id": "f7f2zz95lcqhzlyia8t1bohl",
"inchikey": "YDWSXTUCYBQKCL-UHFFFAOYSA-N",
"smiles": "O=C(CBr)c1cc2c(OCc3ccccc3)cc(Cl)cc2o1"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisc0843025s5iddqxtrurrf",
"routeId": "cmisc0842025p5iddzbwh7qbl",
"moleculeId": "dfw4bxu1dgiuzx9353aen309",
"parentId": "cmisc0843025q5iddrknrvl6p",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150094297A1;1791;1672307\",\"rsmi\":\"O=C1CCC(=O)N1[Br:7].[F:1][C:2]1([c:3]2[n:4][c:5]([CH3:6])[cH:8][s:9]2)[CH2:10][CH2:11][O:12][CH2:13][CH2:14]1>ClC(Cl)(Cl)Cl.ClCCl.O=C(OOC(=O)c1ccccc1)c1ccccc1>[F:1][C:2]1([c:3]2[n:4][c:5]([CH2:6][Br:7])[cH:8][s:9]2)[CH2:10][CH2:11][O:12][CH2:13][CH2:14]1\"}",
"molecule": {
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"inchikey": "VZLONUKFKRQPKQ-UHFFFAOYSA-N",
"smiles": "FC1(c2nc(CBr)cs2)CCOCC1"
},
"children": [
{
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"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150094297A1;1789;1672306\",\"rsmi\":\"CCN(CC)S(F)(F)[F:7].O[C:6]1([c:5]2[s:4][cH:3][c:2]([CH3:1])[n:13]2)[CH2:8][CH2:9][O:10][CH2:11][CH2:12]1>ClCCl.O=C(O)O.[Na+].[Na+]>[CH3:1][c:2]1[cH:3][s:4][c:5]([C:6]2([F:7])[CH2:8][CH2:9][O:10][CH2:11][CH2:12]2)[n:13]1\"}",
"molecule": {
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{
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{
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}
]
}
}