Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCNc1nc(C)cc(C(=N)NO)n1
InChiKey
SYJCVUFORVXAPC-UHFFFAOYSA-N
Route Content Hash
c5dd5fc65a4700d0cfd90c91b4fcbdf12f2fae644d63c8f3c8cf1400c435e325
Route Signature
d4b8a9fd720281f0ea9fb4f5effee52f381d802454d9c06a371545a5d60769fb
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00a702dl19ddv1mkbz65",
"signature": "d4b8a9fd720281f0ea9fb4f5effee52f381d802454d9c06a371545a5d60769fb",
"contentHash": "c5dd5fc65a4700d0cfd90c91b4fcbdf12f2fae644d63c8f3c8cf1400c435e325",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc00a702dk19dd52ocea9e",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-02185",
"moleculeId": "ie95mgl7i21150vyslchho9v",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "ie95mgl7i21150vyslchho9v",
"inchikey": "SYJCVUFORVXAPC-UHFFFAOYSA-N",
"smiles": "CCCNc1nc(C)cc(C(=N)NO)n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00a702dm19ddxgagdx7n",
"routeId": "cmisc00a702dl19ddv1mkbz65",
"moleculeId": "ie95mgl7i21150vyslchho9v",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110046170A1;0239;1018783\",\"rsmi\":\"Cl[c:5]1[n:6][c:7]([CH3:8])[cH:9][c:10]([C:11](=[NH:12])[NH:13][OH:14])[n:15]1.[CH3:1][CH2:2][CH2:3][NH2:4]>CC#N.O=C(O)O.[Na+].[Na+]>[CH3:1][CH2:2][CH2:3][NH:4][c:5]1[n:6][c:7]([CH3:8])[cH:9][c:10]([C:11](=[NH:12])[NH:13][OH:14])[n:15]1\"}",
"molecule": {
"id": "ie95mgl7i21150vyslchho9v",
"inchikey": "SYJCVUFORVXAPC-UHFFFAOYSA-N",
"smiles": "CCCNc1nc(C)cc(C(=N)NO)n1"
},
"children": [
{
"id": "cmisc00a702dn19ddnwa37oaa",
"routeId": "cmisc00a702dl19ddv1mkbz65",
"moleculeId": "mqkofa3hai6dx9j9s1oc99xc",
"parentId": "cmisc00a702dm19ddxgagdx7n",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "mqkofa3hai6dx9j9s1oc99xc",
"inchikey": "WGYKZJWCGVVSQN-UHFFFAOYSA-N",
"smiles": "CCCN"
},
"children": []
},
{
"id": "cmisc00a702do19dd94yt6wsb",
"routeId": "cmisc00a702dl19ddv1mkbz65",
"moleculeId": "qmb0ugnp4ct22eu9ar3qo6z2",
"parentId": "cmisc00a702dm19ddxgagdx7n",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110046170A1;0238;1018782\",\"rsmi\":\"[CH3:1][c:2]1[cH:3][c:4]([C:5]#[N:6])[n:9][c:10]([Cl:11])[n:12]1.[NH2:7][OH:8]>CCN(CC)CC.CCO.Cl>[CH3:1][c:2]1[cH:3][c:4]([C:5](=[NH:6])[NH:7][OH:8])[n:9][c:10]([Cl:11])[n:12]1\"}",
"molecule": {
"id": "qmb0ugnp4ct22eu9ar3qo6z2",
"inchikey": "VFMIILAUWKQQEY-UHFFFAOYSA-N",
"smiles": "Cc1cc(C(=N)NO)nc(Cl)n1"
},
"children": [
{
"id": "cmisc00a802dp19dd3hzu16h6",
"routeId": "cmisc00a702dl19ddv1mkbz65",
"moleculeId": "na7005e4d4o8n5t6hw0k97su",
"parentId": "cmisc00a702do19dd94yt6wsb",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110046170A1;0238;1018781\",\"rsmi\":\"O=[C:5]([c:4]1[cH:3][c:2]([CH3:1])[n:10][c:8]([Cl:9])[n:7]1)[NH2:6]>ClCCl.O=C(OC(=O)C(F)(F)F)C(F)(F)F.c1ccncc1>[CH3:1][c:2]1[cH:3][c:4]([C:5]#[N:6])[n:7][c:8]([Cl:9])[n:10]1\"}",
"molecule": {
"id": "na7005e4d4o8n5t6hw0k97su",
"inchikey": "SDYFYBAYSDNFRP-UHFFFAOYSA-N",
"smiles": "Cc1cc(C#N)nc(Cl)n1"
},
"children": [
{
"id": "cmisc00a802dr19dd3angv1wg",
"routeId": "cmisc00a702dl19ddv1mkbz65",
"moleculeId": "c2bn7xsisdj8ocn6iafctl1h",
"parentId": "cmisc00a802dp19dd3hzu16h6",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110046170A1;0238;1018780\",\"rsmi\":\"O[C:5]([c:4]1[cH:3][c:2]([CH3:1])[n:11][c:9]([Cl:10])[n:8]1)=[O:7].[NH3:6]>C1COCCO1.CCN(C(C)C)C(C)C.F[PH](F)(F)(F)(F)F.c1ccc2c(c1)nnn2O[P+](N1CCCC1)(N1CCCC1)N1CCCC1>[CH3:1][c:2]1[cH:3][c:4]([C:5]([NH2:6])=[O:7])[n:8][c:9]([Cl:10])[n:11]1\"}",
"molecule": {
"id": "c2bn7xsisdj8ocn6iafctl1h",
"inchikey": "HXQFAQCFAGEWNN-UHFFFAOYSA-N",
"smiles": "Cc1cc(C(N)=O)nc(Cl)n1"
},
"children": [
{
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"parentId": "cmisc00a802dr19dd3angv1wg",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110046170A1;0169;1018727\",\"rsmi\":\"C[O:7][C:5]([c:4]1[cH:3][c:2]([CH3:1])[n:11][c:9]([Cl:10])[n:8]1)=[O:6]>CC#N.Cl.[Na+].O>[CH3:1][c:2]1[cH:3][c:4]([C:5](=[O:6])[OH:7])[n:8][c:9]([Cl:10])[n:11]1\"}",
"molecule": {
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"inchikey": "FBXGLOGQWMGIER-UHFFFAOYSA-N",
"smiles": "Cc1cc(C(=O)O)nc(Cl)n1"
},
"children": [
{
"id": "cmisc00a802du19ddc138l32e",
"routeId": "cmisc00a702dl19ddv1mkbz65",
"moleculeId": "v31pmskc2f6y35wtmdumg89z",
"parentId": "cmisc00a802ds19ddjvdr8l6x",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "v31pmskc2f6y35wtmdumg89z",
"inchikey": "ZNPORLVPCMFKOR-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(C)nc(Cl)n1"
},
"children": []
}
]
},
{
"id": "cmisc00a802dt19dd9z272wj5",
"routeId": "cmisc00a702dl19ddv1mkbz65",
"moleculeId": "f8e2zb4tye7yqtxjpdjfu06c",
"parentId": "cmisc00a802dr19dd3angv1wg",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "f8e2zb4tye7yqtxjpdjfu06c",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"children": []
}
]
}
]
},
{
"id": "cmisc00a802dq19dd261fmjio",
"routeId": "cmisc00a702dl19ddv1mkbz65",
"moleculeId": "b3s0omgftr7h7fhmhw87veqp",
"parentId": "cmisc00a702do19dd94yt6wsb",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "b3s0omgftr7h7fhmhw87veqp",
"inchikey": "AVXURJPOCDRRFD-UHFFFAOYSA-N",
"smiles": "NO"
},
"children": []
}
]
}
]
}
}