Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cc(C(=O)C(=O)c2cc(F)cc(F)c2)ccc1OC(F)F
InChiKey
WTXIIFWYTSNNOV-UHFFFAOYSA-N
Route Content Hash
423fa60619b6d68387b59a017a651318ff70e9add4641369ec57476ba7f5c6c6
Route Signature
4796371e30682d287bc053e7b08cbc251f23d078fdea5d2a8554bbb6fbd1ab62
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": "cmisbzwv400pdzfddgpfhau6r",
"signature": "4796371e30682d287bc053e7b08cbc251f23d078fdea5d2a8554bbb6fbd1ab62",
"contentHash": "423fa60619b6d68387b59a017a651318ff70e9add4641369ec57476ba7f5c6c6",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc0fu700u8bodddodo3ucn",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-01916",
"moleculeId": "jwxlmtqk81nryrlrj5icld2c",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "jwxlmtqk81nryrlrj5icld2c",
"inchikey": "WTXIIFWYTSNNOV-UHFFFAOYSA-N",
"smiles": "Cc1cc(C(=O)C(=O)c2cc(F)cc(F)c2)ccc1OC(F)F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzwv500pezfddk001oskw",
"routeId": "cmisbzwv400pdzfddgpfhau6r",
"moleculeId": "jwxlmtqk81nryrlrj5icld2c",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160159746A1;0492;1888833\",\"rsmi\":\"[CH3:1][c:2]1[c:3]([O:4][CH:5]([F:6])[F:7])[cH:8][cH:9][c:10]([CH:11]([OH:12])[C:13](=[O:14])[c:15]2[cH:16][c:17]([F:18])[cH:19][c:20]([F:21])[cH:22]2)[cH:23]1>CC(=O)O.CC(=O)O[Cu]OC(C)=O.CCOC(C)=O.O.O=[N+]([O-])O.N>[CH3:1][c:2]1[c:3]([O:4][CH:5]([F:6])[F:7])[cH:8][cH:9][c:10]([C:11](=[O:12])[C:13](=[O:14])[c:15]2[cH:16][c:17]([F:18])[cH:19][c:20]([F:21])[cH:22]2)[cH:23]1\"}",
"molecule": {
"id": "jwxlmtqk81nryrlrj5icld2c",
"inchikey": "WTXIIFWYTSNNOV-UHFFFAOYSA-N",
"smiles": "Cc1cc(C(=O)C(=O)c2cc(F)cc(F)c2)ccc1OC(F)F"
},
"children": [
{
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"moleculeId": "bphacww4u3b0el2jxjbnmgg3",
"parentId": "cmisbzwv500pezfddk001oskw",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160159746A1;0490;1888832\",\"rsmi\":\"C1CS[C:13]([CH:11]([c:10]2[cH:9][cH:8][c:3]([O:4][CH:5]([F:6])[F:7])[c:2]([CH3:1])[cH:23]2)[OH:12])([c:15]2[cH:16][c:17]([F:18])[cH:19][c:20]([F:21])[cH:22]2)SC1.O=C(Oc1c(I)cccc1OC(C(F)(F)F)=[O:14])C(F)(F)F>CC#N.CCCCCC.CCOC(C)=O.CCOC(C)=O.O>[CH3:1][c:2]1[c:3]([O:4][CH:5]([F:6])[F:7])[cH:8][cH:9][c:10]([CH:11]([OH:12])[C:13](=[O:14])[c:15]2[cH:16][c:17]([F:18])[cH:19][c:20]([F:21])[cH:22]2)[cH:23]1\"}",
"molecule": {
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"inchikey": "DENFULYRVCVUPE-UHFFFAOYSA-N",
"smiles": "Cc1cc(C(O)C(=O)c2cc(F)cc(F)c2)ccc1OC(F)F"
},
"children": [
{
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"moleculeId": "mz8pz4h6kxv6lvf814boxrmm",
"parentId": "cmisbzwv500pfzfddi5mkek73",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160159746A1;0488;1888831\",\"rsmi\":\"[CH3:1][c:2]1[c:3]([O:4][CH:5]([F:6])[F:7])[cH:8][cH:9][c:10]([CH:11]=[O:12])[cH:27]1.[CH:13]1([c:14]2[cH:15][c:16]([F:17])[cH:18][c:19]([F:20])[cH:21]2)[S:22][CH2:23][CH2:24][CH2:25][S:26]1>C1CCOC1.[Li]CCCC>[CH3:1][c:2]1[c:3]([O:4][CH:5]([F:6])[F:7])[cH:8][cH:9][c:10]([CH:11]([OH:12])[C:13]2([c:14]3[cH:15][c:16]([F:17])[cH:18][c:19]([F:20])[cH:21]3)[S:22][CH2:23][CH2:24][CH2:25][S:26]2)[cH:27]1\"}",
"molecule": {
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"inchikey": "PRNSIZCNIIYVKM-UHFFFAOYSA-N",
"smiles": "Cc1cc(C(O)C2(c3cc(F)cc(F)c3)SCCCS2)ccc1OC(F)F"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
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"metadata": "{\"ID\":\"US20160159746A1;0485;1888830\",\"rsmi\":\"O=C(O)[C:5](Cl)([F:6])[F:7].[CH3:1][c:2]1[c:3]([OH:4])[cH:8][cH:9][c:10]([CH:11]=[O:12])[cH:13]1>CN(C)C=O.O.O=C(O)O.[K+].[K+].[Na+]>[CH3:1][c:2]1[c:3]([O:4][CH:5]([F:6])[F:7])[cH:8][cH:9][c:10]([CH:11]=[O:12])[cH:13]1\"}",
"molecule": {
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"inchikey": "BIQULEZGYCYXIT-UHFFFAOYSA-N",
"smiles": "Cc1cc(C=O)ccc1OC(F)F"
},
"children": [
{
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"moleculeId": "s3m2y8fo022445yysimorhz7",
"parentId": "cmisbzwv500pizfdda9qpcenw",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "BAKYASSDAXQKKY-UHFFFAOYSA-N",
"smiles": "Cc1cc(C=O)ccc1O"
},
"children": []
},
{
"id": "cmisbzwv600plzfdd4ogz6li4",
"routeId": "cmisbzwv400pdzfddgpfhau6r",
"moleculeId": "oz693bmnw7lzbmoo9kx1gi35",
"parentId": "cmisbzwv500pizfdda9qpcenw",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "oz693bmnw7lzbmoo9kx1gi35",
"inchikey": "OAWAZQITIZDJRB-UHFFFAOYSA-N",
"smiles": "O=C(O)C(F)(F)Cl"
},
"children": []
}
]
},
{
"id": "cmisbzwv600pjzfddf02vmc4e",
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"parentId": "cmisbzwv500pgzfdd7p3fm4xv",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160159746A1;0469;1888824\",\"rsmi\":\"O=[CH:8][c:7]1[cH:6][c:4]([F:5])[cH:3][c:2]([F:1])[cH:14]1.[SH:9][CH2:10][CH2:11][CH2:12][SH:13]>CCCCCC.CCOC(C)=O.COC.ClCCl>[F:1][c:2]1[cH:3][c:4]([F:5])[cH:6][c:7]([CH:8]2[S:9][CH2:10][CH2:11][CH2:12][S:13]2)[cH:14]1\"}",
"molecule": {
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"inchikey": "KNUPWGDSGBKKQB-UHFFFAOYSA-N",
"smiles": "Fc1cc(F)cc(C2SCCCS2)c1"
},
"children": [
{
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"molecule": {
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"smiles": "O=Cc1cc(F)cc(F)c1"
},
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},
{
"id": "cmisbzwv600pnzfddgi7ag97l",
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"parentId": "cmisbzwv600pjzfddf02vmc4e",
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"molecule": {
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"smiles": "SCCCS"
},
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}
]
}
]
},
{
"id": "cmisbzwv500phzfddp3owioqi",
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"parentId": "cmisbzwv500pfzfddi5mkek73",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "WSEYRYIQSMUYMG-UHFFFAOYSA-N",
"smiles": "O=C(Oc1cccc(I)c1OC(=O)C(F)(F)F)C(F)(F)F"
},
"children": []
}
]
}
]
}
}