Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCNc1nc(-c2ccc(Cl)cc2SCC)nc2cc(C(F)(F)F)ccc12
InChiKey
AIGMBCNYRHQZIW-UHFFFAOYSA-N
Route Content Hash
ea5bea712d0dad34da0c9f2d75f8aadb084f80a59475a81668ef30d2546f9232
Route Signature
cce679bd294830d502d58a5e33bc9c58354a6dcc3cbd8706ab1189ce0018fa8d
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc002501io19dd55pe62jl",
"signature": "cce679bd294830d502d58a5e33bc9c58354a6dcc3cbd8706ab1189ce0018fa8d",
"contentHash": "ea5bea712d0dad34da0c9f2d75f8aadb084f80a59475a81668ef30d2546f9232",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc002501in19dd5m2v0umt",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-02454",
"moleculeId": "e5rgcz0a10n8c1gp39ep0ha1",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "e5rgcz0a10n8c1gp39ep0ha1",
"inchikey": "AIGMBCNYRHQZIW-UHFFFAOYSA-N",
"smiles": "CCNc1nc(-c2ccc(Cl)cc2SCC)nc2cc(C(F)(F)F)ccc12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc002501ip19ddmi5hpdcs",
"routeId": "cmisc002501io19dd55pe62jl",
"moleculeId": "e5rgcz0a10n8c1gp39ep0ha1",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160102100A1;1015;1863311\",\"rsmi\":\"Cl[c:4]1[n:5][c:6](-[c:7]2[c:8]([S:9][CH2:10][CH3:11])[cH:12][c:13]([Cl:14])[cH:15][cH:16]2)[n:17][c:18]2[cH:19][c:20]([C:21]([F:22])([F:23])[F:24])[cH:25][cH:26][c:27]12.[CH3:1][CH2:2][NH2:3]>C1CCOC1>[CH3:1][CH2:2][NH:3][c:4]1[n:5][c:6](-[c:7]2[c:8]([S:9][CH2:10][CH3:11])[cH:12][c:13]([Cl:14])[cH:15][cH:16]2)[n:17][c:18]2[cH:19][c:20]([C:21]([F:22])([F:23])[F:24])[cH:25][cH:26][c:27]12\"}",
"molecule": {
"id": "e5rgcz0a10n8c1gp39ep0ha1",
"inchikey": "AIGMBCNYRHQZIW-UHFFFAOYSA-N",
"smiles": "CCNc1nc(-c2ccc(Cl)cc2SCC)nc2cc(C(F)(F)F)ccc12"
},
"children": [
{
"id": "cmisc002601iq19dd986nvi4a",
"routeId": "cmisc002501io19dd55pe62jl",
"moleculeId": "xcvdofvkqv7k5e22exglishr",
"parentId": "cmisc002501ip19ddmi5hpdcs",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xcvdofvkqv7k5e22exglishr",
"inchikey": "QUSNBJAOOMFDIB-UHFFFAOYSA-N",
"smiles": "CCN"
},
"children": []
},
{
"id": "cmisc002601ir19ddtsdxa02q",
"routeId": "cmisc002501io19dd55pe62jl",
"moleculeId": "tdp3z19z24s10jkdzhl0h1o8",
"parentId": "cmisc002501ip19ddmi5hpdcs",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160102100A1;1013;1863310\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:19].O=[c:18]1[c:17]2[c:8]([n:7][c:6](-[c:5]3[c:4]([S:3][CH2:2][CH3:1])[cH:25][c:23]([Cl:24])[cH:22][cH:21]3)[nH:20]1)[cH:9][c:10]([C:11]([F:12])([F:13])[F:14])[cH:15][cH:16]2>CCN(C(C)C)C(C)C.Cc1ccccc1.O=C(O)O.[Na+]>[CH3:1][CH2:2][S:3][c:4]1[c:5](-[c:6]2[n:7][c:8]3[cH:9][c:10]([C:11]([F:12])([F:13])[F:14])[cH:15][cH:16][c:17]3[c:18]([Cl:19])[n:20]2)[cH:21][cH:22][c:23]([Cl:24])[cH:25]1\"}",
"molecule": {
"id": "tdp3z19z24s10jkdzhl0h1o8",
"inchikey": "AACGFPCRZFOAQQ-UHFFFAOYSA-N",
"smiles": "CCSc1cc(Cl)ccc1-c1nc(Cl)c2ccc(C(F)(F)F)cc2n1"
},
"children": [
{
"id": "cmisc002601is19ddk8bcml9s",
"routeId": "cmisc002501io19dd55pe62jl",
"moleculeId": "f0eujbwamm44plriyy30f7cn",
"parentId": "cmisc002601ir19ddtsdxa02q",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160102100A1;1012;1863309\",\"rsmi\":\"O=[CH:6][c:5]1[c:4]([S:3][CH2:2][CH3:1])[cH:25][c:23]([Cl:24])[cH:22][cH:21]1.[NH2:7][c:8]1[cH:9][c:10]([C:11]([F:12])([F:13])[F:14])[cH:15][cH:16][c:17]1[C:18](=[O:19])[NH2:20]>CC(=O)N(C)C.O.O=C(O)O.O=S(O)O.[Na+].[Na+]>[CH3:1][CH2:2][S:3][c:4]1[c:5](-[c:6]2[n:7][c:8]3[cH:9][c:10]([C:11]([F:12])([F:13])[F:14])[cH:15][cH:16][c:17]3[c:18](=[O:19])[nH:20]2)[cH:21][cH:22][c:23]([Cl:24])[cH:25]1\"}",
"molecule": {
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"inchikey": "NCMWWZDHOCMDQV-UHFFFAOYSA-N",
"smiles": "CCSc1cc(Cl)ccc1-c1nc2cc(C(F)(F)F)ccc2c(=O)[nH]1"
},
"children": [
{
"id": "cmisc002601iu19ddbg0s29q0",
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"moleculeId": "icnsz98p2dh6tp33d9ljy6gr",
"parentId": "cmisc002601is19ddk8bcml9s",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160102100A1;1011;1863308\",\"rsmi\":\"F[c:4]1[c:5]([CH:6]=[O:7])[cH:8][cH:9][c:10]([Cl:11])[cH:12]1.[CH3:1][CH2:2][SH:3]>CN(C)C=O.O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][S:3][c:4]1[c:5]([CH:6]=[O:7])[cH:8][cH:9][c:10]([Cl:11])[cH:12]1\"}",
"molecule": {
"id": "icnsz98p2dh6tp33d9ljy6gr",
"inchikey": "WPCYTVWAQAGWGC-UHFFFAOYSA-N",
"smiles": "CCSc1cc(Cl)ccc1C=O"
},
"children": [
{
"id": "cmisc002601iw19dda6ygykne",
"routeId": "cmisc002501io19dd55pe62jl",
"moleculeId": "e6bqliq19lz3qemt7ai8cl8s",
"parentId": "cmisc002601iu19ddbg0s29q0",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "e6bqliq19lz3qemt7ai8cl8s",
"inchikey": "DNJIEGIFACGWOD-UHFFFAOYSA-N",
"smiles": "CCS"
},
"children": []
},
{
"id": "cmisc002701ix19dd1akqakaq",
"routeId": "cmisc002501io19dd55pe62jl",
"moleculeId": "jm74alvzofeamxr67jwll0sv",
"parentId": "cmisc002601iu19ddbg0s29q0",
"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"inchikey": "UVGYSEIWAOOIJR-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc(Cl)cc1F"
},
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}
]
},
{
"id": "cmisc002601iv19dd2kl4wj18",
"routeId": "cmisc002501io19dd55pe62jl",
"moleculeId": "xoys7j55x25vx5qzi0x4aedu",
"parentId": "cmisc002601is19ddk8bcml9s",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xoys7j55x25vx5qzi0x4aedu",
"inchikey": "OUHZMLIWMQFCIR-UHFFFAOYSA-N",
"smiles": "NC(=O)c1ccc(C(F)(F)F)cc1N"
},
"children": []
}
]
},
{
"id": "cmisc002601it19ddr4kt7ts2",
"routeId": "cmisc002501io19dd55pe62jl",
"moleculeId": "q8nnro3bc3o13al7hln0cdqd",
"parentId": "cmisc002601ir19ddtsdxa02q",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q8nnro3bc3o13al7hln0cdqd",
"inchikey": "XHXFXVLFKHQFAL-UHFFFAOYSA-N",
"smiles": "O=P(Cl)(Cl)Cl"
},
"children": []
}
]
}
]
}
}