Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CNC(=O)c1c[nH]c(C(=O)NCc2ccc(Cl)c(Oc3cc(Cl)cc(C#N)c3)c2F)c1Cl
InChiKey
SOXVDHSPYFKTRM-UHFFFAOYSA-N
Route Content Hash
9578d1e47c635dfc8dff91998eec586eef8632b28da96a9827982194d53fffaf
Route Signature
1e28b35f1f932c8fe2f54aabbdcc7bb69a193ca2d9eb8c57f98e3af06710f63a
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": "cmisc086q02g75iddptrbi9te",
"signature": "1e28b35f1f932c8fe2f54aabbdcc7bb69a193ca2d9eb8c57f98e3af06710f63a",
"contentHash": "9578d1e47c635dfc8dff91998eec586eef8632b28da96a9827982194d53fffaf",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisc086q02g65iddg8k857q9",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-00954",
"moleculeId": "k468qe2x0a6vrcyeg241yz2f",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "k468qe2x0a6vrcyeg241yz2f",
"inchikey": "SOXVDHSPYFKTRM-UHFFFAOYSA-N",
"smiles": "CNC(=O)c1c[nH]c(C(=O)NCc2ccc(Cl)c(Oc3cc(Cl)cc(C#N)c3)c2F)c1Cl"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc086r02g85idd2j4836c5",
"routeId": "cmisc086q02g75iddptrbi9te",
"moleculeId": "k468qe2x0a6vrcyeg241yz2f",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100216746A1;1204;936071\",\"rsmi\":\"CO[C:9]([c:8]1[nH:7][cH:6][c:5]([C:3]([NH:2][CH3:1])=[O:4])[c:31]1[Cl:32])=[O:10].[NH2:11][CH2:12][c:13]1[c:14]([F:15])[c:16]([O:17][c:18]2[cH:19][c:20]([Cl:21])[cH:22][c:23]([C:24]#[N:25])[cH:26]2)[c:27]([Cl:28])[cH:29][cH:30]1>C1CCOC1.CCN(C(C)C)C(C)C.CN(C)C(On1nnc2cccnc21)=[N+](C)C.CN(C)C=O.F[PH](F)(F)(F)(F)F.O.[Li+].O>[CH3:1][NH:2][C:3](=[O:4])[c:5]1[cH:6][nH:7][c:8]([C:9](=[O:10])[NH:11][CH2:12][c:13]2[c:14]([F:15])[c:16]([O:17][c:18]3[cH:19][c:20]([Cl:21])[cH:22][c:23]([C:24]#[N:25])[cH:26]3)[c:27]([Cl:28])[cH:29][cH:30]2)[c:31]1[Cl:32]\"}",
"molecule": {
"id": "k468qe2x0a6vrcyeg241yz2f",
"inchikey": "SOXVDHSPYFKTRM-UHFFFAOYSA-N",
"smiles": "CNC(=O)c1c[nH]c(C(=O)NCc2ccc(Cl)c(Oc3cc(Cl)cc(C#N)c3)c2F)c1Cl"
},
"children": [
{
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"moleculeId": "aszwopevbp5z0spoddlrq7es",
"parentId": "cmisc086r02g85idd2j4836c5",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100216746A1;1203;936070\",\"rsmi\":\"O[C:3](=[O:4])[c:5]1[cH:6][nH:7][c:8]([C:9](=[O:10])[O:11][CH3:12])[c:13]1[Cl:14].[CH3:1][NH2:2]>CCN(C(C)C)C(C)C.CN(C)C(On1nnc2cccnc21)=[N+](C)C.CN(C)C=O.F[PH](F)(F)(F)(F)F>[CH3:1][NH:2][C:3](=[O:4])[c:5]1[cH:6][nH:7][c:8]([C:9](=[O:10])[O:11][CH3:12])[c:13]1[Cl:14]\"}",
"molecule": {
"id": "aszwopevbp5z0spoddlrq7es",
"inchikey": "MTVQDSLJBBNYPP-UHFFFAOYSA-N",
"smiles": "CNC(=O)c1c[nH]c(C(=O)OC)c1Cl"
},
"children": [
{
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"moleculeId": "iw8ufzc5gejsbk91qcweo557",
"parentId": "cmisc086r02g95idda4f9aokg",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "BAVYZALUXZFZLV-UHFFFAOYSA-N",
"smiles": "CN"
},
"children": []
},
{
"id": "cmisc086s02gc5iddpa356da2",
"routeId": "cmisc086q02g75iddptrbi9te",
"moleculeId": "aeifgycsnpnzooe3siq4wu6p",
"parentId": "cmisc086r02g95idda4f9aokg",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"smiles": "COC(=O)c1[nH]cc(C(=O)O)c1Cl"
},
"children": []
}
]
},
{
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"routeId": "cmisc086q02g75iddptrbi9te",
"moleculeId": "yc825dwp9c80g5u2sk8nhag4",
"parentId": "cmisc086r02g85idd2j4836c5",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100216746A1;0515;935822\",\"rsmi\":\"Br[CH2:11][c:10]1[c:8]([F:9])[c:7]([O:6][c:5]2[cH:4][c:3]([C:2]#[N:1])[cH:20][c:18]([Cl:19])[cH:17]2)[c:15]([Cl:16])[cH:14][cH:13]1.[NH3:12]>CO.ClCCl>[N:1]#[C:2][c:3]1[cH:4][c:5]([O:6][c:7]2[c:8]([F:9])[c:10]([CH2:11][NH2:12])[cH:13][cH:14][c:15]2[Cl:16])[cH:17][c:18]([Cl:19])[cH:20]1\"}",
"molecule": {
"id": "yc825dwp9c80g5u2sk8nhag4",
"inchikey": "WCXOLXMRYQMCRI-UHFFFAOYSA-N",
"smiles": "N#Cc1cc(Cl)cc(Oc2c(Cl)ccc(CN)c2F)c1"
},
"children": [
{
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"moleculeId": "f8e2zb4tye7yqtxjpdjfu06c",
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"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "f8e2zb4tye7yqtxjpdjfu06c",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"children": []
},
{
"id": "cmisc086s02ge5idd6qj9uevt",
"routeId": "cmisc086q02g75iddptrbi9te",
"moleculeId": "ymp2x36x86us371ztokf558d",
"parentId": "cmisc086r02ga5idd9h0h3xya",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100216746A1;0513;935821\",\"rsmi\":\"O=C1CCC(=O)N1[Br:12].[N:1]#[C:2][c:3]1[cH:4][c:5]([O:6][c:7]2[c:8]([F:9])[c:10]([CH3:11])[cH:13][cH:14][c:15]2[Cl:16])[cH:17][c:18]([Cl:19])[cH:20]1>ClC(Cl)(Cl)Cl>[N:1]#[C:2][c:3]1[cH:4][c:5]([O:6][c:7]2[c:8]([F:9])[c:10]([CH2:11][Br:12])[cH:13][cH:14][c:15]2[Cl:16])[cH:17][c:18]([Cl:19])[cH:20]1\"}",
"molecule": {
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"inchikey": "GJJRWDOMQXGDBK-UHFFFAOYSA-N",
"smiles": "N#Cc1cc(Cl)cc(Oc2c(Cl)ccc(CBr)c2F)c1"
},
"children": [
{
"id": "cmisc086s02gf5iddukphg5tx",
"routeId": "cmisc086q02g75iddptrbi9te",
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"parentId": "cmisc086s02ge5idd6qj9uevt",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100216746A1;0511;935820\",\"rsmi\":\"N[c:5]1[cH:4][cH:3][c:2]([CH3:1])[c:18]([F:19])[c:7]1[O:8][c:9]1[cH:10][c:11]([C:12]#[N:13])[cH:14][c:15]([Cl:16])[cH:17]1.[ClH:6]>CC#N.CC(C)(C)ON=O.CCOC(C)=O>[CH3:1][c:2]1[cH:3][cH:4][c:5]([Cl:6])[c:7]([O:8][c:9]2[cH:10][c:11]([C:12]#[N:13])[cH:14][c:15]([Cl:16])[cH:17]2)[c:18]1[F:19]\"}",
"molecule": {
"id": "orn9rkpqrnt9hpvufjdlp5u6",
"inchikey": "ZSWXSINGKZZWMW-UHFFFAOYSA-N",
"smiles": "Cc1ccc(Cl)c(Oc2cc(Cl)cc(C#N)c2)c1F"
},
"children": [
{
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"template": null,
"metadata": "{\"ID\":\"US20100216746A1;0509;935819\",\"rsmi\":\"O=[N+:6]([O-])[c:5]1[cH:4][cH:3][c:2]([CH3:1])[c:18]([F:19])[c:7]1[O:8][c:9]1[cH:10][c:11]([Cl:12])[cH:13][c:14]([C:15]#[N:16])[cH:17]1>C1CCOC1.CCOC(C)=O.O.O=S(O)S(=O)O.[Na+].[Na+]>[CH3:1][c:2]1[cH:3][cH:4][c:5]([NH2:6])[c:7]([O:8][c:9]2[cH:10][c:11]([Cl:12])[cH:13][c:14]([C:15]#[N:16])[cH:17]2)[c:18]1[F:19]\"}",
"molecule": {
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"smiles": "Cc1ccc(N)c(Oc2cc(Cl)cc(C#N)c2)c1F"
},
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{
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}
]
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{
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{
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"molecule": {
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]
}
]
}
]
}
}