Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCS(=O)(=O)NCc1cncc(-c2cc3c(cc2Cl)N(C)C(=O)CC3)c1
InChiKey
AFSUGETVIMCCPK-UHFFFAOYSA-N
Route Content Hash
381b0317f8e92c506d2fac33ff81413c1100461f9034891303e8a19f36ed8806
Route Signature
1a5e4190cf56ac6706cb7dda568d10c6d14dd325e3540b32279ed338dfb6ed6c
Synthesis route with 5 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzx040198zfddfxub2xql",
"signature": "1a5e4190cf56ac6706cb7dda568d10c6d14dd325e3540b32279ed338dfb6ed6c",
"contentHash": "381b0317f8e92c506d2fac33ff81413c1100461f9034891303e8a19f36ed8806",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisc0fzu01nabodd7d7d8hky",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-02340",
"moleculeId": "n00zomt27sop7v56m7vwuu1d",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "n00zomt27sop7v56m7vwuu1d",
"inchikey": "AFSUGETVIMCCPK-UHFFFAOYSA-N",
"smiles": "CCS(=O)(=O)NCc1cncc(-c2cc3c(cc2Cl)N(C)C(=O)CC3)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisbzx050199zfdd9twzuc6o",
"routeId": "cmisbzx040198zfddfxub2xql",
"moleculeId": "n00zomt27sop7v56m7vwuu1d",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130072679A1;0847;1348286\",\"rsmi\":\"Br[c:10]1[cH:9][c:8]([CH2:7][NH:6][S:3]([CH2:2][CH3:1])(=[O:4])=[O:5])[cH:26][n:25][cH:24]1.CC1(C)OB([c:11]2[c:12]([Cl:13])[cH:14][c:15]3[c:16]([cH:17]2)[CH2:18][CH2:19][C:20](=[O:21])[N:22]3[CH3:23])OC1(C)C>CCOC(C)=O.CN(C)C=O.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.O=C(O)O.[Na+].[Na+]>[CH3:1][CH2:2][S:3](=[O:4])(=[O:5])[NH:6][CH2:7][c:8]1[cH:9][c:10](-[c:11]2[c:12]([Cl:13])[cH:14][c:15]3[c:16]([cH:17]2)[CH2:18][CH2:19][C:20](=[O:21])[N:22]3[CH3:23])[cH:24][n:25][cH:26]1\"}",
"molecule": {
"id": "n00zomt27sop7v56m7vwuu1d",
"inchikey": "AFSUGETVIMCCPK-UHFFFAOYSA-N",
"smiles": "CCS(=O)(=O)NCc1cncc(-c2cc3c(cc2Cl)N(C)C(=O)CC3)c1"
},
"children": [
{
"id": "cmisbzx05019azfddo48ytszx",
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"moleculeId": "pa02z79yhnlvowr80hknr608",
"parentId": "cmisbzx050199zfdd9twzuc6o",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130072679A1;0584;1348183\",\"rsmi\":\"O=[CH:7][c:8]1[cH:9][c:10]([Br:11])[cH:12][n:13][cH:14]1.[CH3:1][CH2:2][S:3](=[O:4])(=[O:5])[NH2:6]>CC(C)O.CC(C)O.CC(C)O.CC(C)O.CO.Cc1ccccc1.O.B.[Na+].[Ti+4]>[CH3:1][CH2:2][S:3](=[O:4])(=[O:5])[NH:6][CH2:7][c:8]1[cH:9][c:10]([Br:11])[cH:12][n:13][cH:14]1\"}",
"molecule": {
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"inchikey": "PAIFOXAOIFQAFT-UHFFFAOYSA-N",
"smiles": "CCS(=O)(=O)NCc1cncc(Br)c1"
},
"children": [
{
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"moleculeId": "mmlypmbi6stt6cfl3ea58nfp",
"parentId": "cmisbzx05019azfddo48ytszx",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "mmlypmbi6stt6cfl3ea58nfp",
"inchikey": "ZCRZCMUDOWDGOB-UHFFFAOYSA-N",
"smiles": "CCS(N)(=O)=O"
},
"children": []
},
{
"id": "cmisbzx06019dzfdd3wu4a5jp",
"routeId": "cmisbzx040198zfddfxub2xql",
"moleculeId": "s3duqn6a6ytzybz74wcs0oli",
"parentId": "cmisbzx05019azfddo48ytszx",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "NGUVGKAEOFPLDT-UHFFFAOYSA-N",
"smiles": "O=Cc1cncc(Br)c1"
},
"children": []
}
]
},
{
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"parentId": "cmisbzx050199zfdd9twzuc6o",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130072679A1;0845;1348285\",\"rsmi\":\"Br[c:9]1[cH:8][c:7]2[c:22]([cH:21][c:19]1[Cl:20])[N:2]([CH3:1])[C:3](=[O:4])[CH2:5][CH2:6]2.CC1(C)OB([B:10]2[O:11][C:12]([CH3:13])([CH3:14])[C:15]([CH3:16])([CH3:17])[O:18]2)OC1(C)C>C1COCCO1.CC(=O)O.CCOC(C)=O.Cl[Pd]Cl.[Fe+2].[K+]>[CH3:1][N:2]1[C:3](=[O:4])[CH2:5][CH2:6][c:7]2[cH:8][c:9]([B:10]3[O:11][C:12]([CH3:13])([CH3:14])[C:15]([CH3:16])([CH3:17])[O:18]3)[c:19]([Cl:20])[cH:21][c:22]21\"}",
"molecule": {
"id": "s32wytnv6ncqkxxvuwfo0pxo",
"inchikey": "BCDKUDMEVAEYJE-UHFFFAOYSA-N",
"smiles": "CN1C(=O)CCc2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)cc21"
},
"children": [
{
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"parentId": "cmisbzx05019bzfdd67ez90p8",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "IPWKHHSGDUIRAH-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C"
},
"children": []
},
{
"id": "cmisbzx06019fzfdd1yvbrs84",
"routeId": "cmisbzx040198zfddfxub2xql",
"moleculeId": "vfav9o0jx3o3xkmbivham549",
"parentId": "cmisbzx05019bzfdd67ez90p8",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130072679A1;0843;1348284\",\"rsmi\":\"I[CH3:1].[NH:2]1[C:3](=[O:4])[CH2:5][CH2:6][c:7]2[cH:8][c:9]([Br:10])[c:11]([Cl:12])[cH:13][c:14]21>CC(C)(C)O.CN(C)C=O.O.[K+]>[CH3:1][N:2]1[C:3](=[O:4])[CH2:5][CH2:6][c:7]2[cH:8][c:9]([Br:10])[c:11]([Cl:12])[cH:13][c:14]21\"}",
"molecule": {
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"inchikey": "IFKKHHBIBWEPQF-UHFFFAOYSA-N",
"smiles": "CN1C(=O)CCc2cc(Br)c(Cl)cc21"
},
"children": [
{
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"moleculeId": "qfctl7qc4jcrfmkz2e4estin",
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"reactionHash": null,
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"molecule": {
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"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
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{
"id": "cmisbzx06019hzfddu25qxown",
"routeId": "cmisbzx040198zfddfxub2xql",
"moleculeId": "uuddvxjnc77yhqg8jn0o94sz",
"parentId": "cmisbzx06019fzfdd1yvbrs84",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130072679A1;0841;1348283\",\"rsmi\":\"Cl[CH2:4][CH2:3][C:2](=[O:1])[NH:13][c:12]1[cH:5][cH:6][c:7]([Br:8])[c:9]([Cl:10])[cH:11]1>[Al+3].Cl.Cl.Cl>[O:1]=[C:2]1[CH2:3][CH2:4][c:5]2[cH:6][c:7]([Br:8])[c:9]([Cl:10])[cH:11][c:12]2[NH:13]1\"}",
"molecule": {
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"smiles": "O=C1CCc2cc(Br)c(Cl)cc2N1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20130072679A1;0839;1348282\",\"rsmi\":\"Cl[C:2](=[O:1])[CH2:3][CH2:4][Cl:5].[NH2:6][c:7]1[cH:8][c:9]([Cl:10])[c:11]([Br:12])[cH:13][cH:14]1>ClCCCl.c1ccncc1>[O:1]=[C:2]([CH2:3][CH2:4][Cl:5])[NH:6][c:7]1[cH:8][c:9]([Cl:10])[c:11]([Br:12])[cH:13][cH:14]1\"}",
"molecule": {
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},
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{
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{
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}
]
}
]
}
]
}
}