Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=c1c2cc(F)c(N3CCCC3)cc2n(-c2ccc(F)cc2F)c(=O)n1O
InChiKey
CCQBEMUOQRLOSO-UHFFFAOYSA-N
Route Content Hash
752668eac79eda595fed2b6f22658bf8ef35312c8d22afb857dc2b8e485acaa7
Route Signature
172221371170b73f55721bdbbfb5cc36e142dc7ec5d90687cc8bc4b8a8632397
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": "cmisc00bo02jl19dds96ujh79",
"signature": "172221371170b73f55721bdbbfb5cc36e142dc7ec5d90687cc8bc4b8a8632397",
"contentHash": "752668eac79eda595fed2b6f22658bf8ef35312c8d22afb857dc2b8e485acaa7",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc00bo02jk19ddwbktwnf2",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-01006",
"moleculeId": "y4zez40mebx5vs6u9jo5nk3o",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "y4zez40mebx5vs6u9jo5nk3o",
"inchikey": "CCQBEMUOQRLOSO-UHFFFAOYSA-N",
"smiles": "O=c1c2cc(F)c(N3CCCC3)cc2n(-c2ccc(F)cc2F)c(=O)n1O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00bp02jm19ddfux8awv1",
"routeId": "cmisc00bo02jl19dds96ujh79",
"moleculeId": "y4zez40mebx5vs6u9jo5nk3o",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06331538B1;;539152\",\"rsmi\":\"c1ccc(C[O:27][n:26]2[c:2](=[O:1])[c:3]3[cH:4][c:5]([F:6])[c:7]([N:8]4[CH2:9][CH2:10][CH2:11][CH2:12]4)[cH:13][c:14]3[n:15](-[c:16]3[c:17]([F:18])[cH:19][c:20]([F:21])[cH:22][cH:23]3)[c:24]2=[O:25])cc1>C1CCOC1.[H][H].[Pd]>[O:1]=[c:2]1[c:3]2[cH:4][c:5]([F:6])[c:7]([N:8]3[CH2:9][CH2:10][CH2:11][CH2:12]3)[cH:13][c:14]2[n:15](-[c:16]2[c:17]([F:18])[cH:19][c:20]([F:21])[cH:22][cH:23]2)[c:24](=[O:25])[n:26]1[OH:27]\"}",
"molecule": {
"id": "y4zez40mebx5vs6u9jo5nk3o",
"inchikey": "CCQBEMUOQRLOSO-UHFFFAOYSA-N",
"smiles": "O=c1c2cc(F)c(N3CCCC3)cc2n(-c2ccc(F)cc2F)c(=O)n1O"
},
"children": [
{
"id": "cmisc00bp02jn19ddb5wb4o11",
"routeId": "cmisc00bo02jl19dds96ujh79",
"moleculeId": "n0tr8fqdk4qgmc5igictay5z",
"parentId": "cmisc00bp02jm19ddfux8awv1",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06331538B1;;539110\",\"rsmi\":\"F[c:7]1[c:5]([F:6])[cH:4][c:3]2[c:2](=[O:1])[n:26]([O:27][CH2:28][c:29]3[cH:30][cH:31][cH:32][cH:33][cH:34]3)[c:24](=[O:25])[n:15](-[c:16]3[c:17]([F:18])[cH:19][c:20]([F:21])[cH:22][cH:23]3)[c:14]2[cH:13]1.[NH:8]1[CH2:9][CH2:10][CH2:11][CH2:12]1>CC#N.CCN(CC)CC>[O:1]=[c:2]1[c:3]2[cH:4][c:5]([F:6])[c:7]([N:8]3[CH2:9][CH2:10][CH2:11][CH2:12]3)[cH:13][c:14]2[n:15](-[c:16]2[c:17]([F:18])[cH:19][c:20]([F:21])[cH:22][cH:23]2)[c:24](=[O:25])[n:26]1[O:27][CH2:28][c:29]1[cH:30][cH:31][cH:32][cH:33][cH:34]1\"}",
"molecule": {
"id": "n0tr8fqdk4qgmc5igictay5z",
"inchikey": "VQLKPLMNRNKQFT-UHFFFAOYSA-N",
"smiles": "O=c1c2cc(F)c(N3CCCC3)cc2n(-c2ccc(F)cc2F)c(=O)n1OCc1ccccc1"
},
"children": [
{
"id": "cmisc00bp02jo19ddoj6ofeiw",
"routeId": "cmisc00bo02jl19dds96ujh79",
"moleculeId": "ax82wb56sk449x2y8z5kwwgp",
"parentId": "cmisc00bp02jn19ddb5wb4o11",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ax82wb56sk449x2y8z5kwwgp",
"inchikey": "RWRDLPDLKQPQOW-UHFFFAOYSA-N",
"smiles": "C1CCNC1"
},
"children": []
},
{
"id": "cmisc00bp02jp19dd0kjmgv7r",
"routeId": "cmisc00bo02jl19dds96ujh79",
"moleculeId": "kfu5vk878tlqexdo3jnpf3x0",
"parentId": "cmisc00bp02jn19ddb5wb4o11",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06331538B1;;539109\",\"rsmi\":\"[O:1]=[C:2]([c:3]1[cH:4][c:5]([F:6])[c:7]([F:8])[cH:9][c:10]1[NH:11][c:12]1[c:13]([F:14])[cH:15][c:16]([F:17])[cH:18][cH:19]1)[NH:22][O:23][CH2:24][c:25]1[cH:26][cH:27][cH:28][cH:29][cH:30]1.c1cn([C:20](n2ccnc2)=[O:21])cn1>C1CCOC1>[O:1]=[c:2]1[c:3]2[cH:4][c:5]([F:6])[c:7]([F:8])[cH:9][c:10]2[n:11](-[c:12]2[c:13]([F:14])[cH:15][c:16]([F:17])[cH:18][cH:19]2)[c:20](=[O:21])[n:22]1[O:23][CH2:24][c:25]1[cH:26][cH:27][cH:28][cH:29][cH:30]1\"}",
"molecule": {
"id": "kfu5vk878tlqexdo3jnpf3x0",
"inchikey": "TUKAPVFXEMUIJA-UHFFFAOYSA-N",
"smiles": "O=c1c2cc(F)c(F)cc2n(-c2ccc(F)cc2F)c(=O)n1OCc1ccccc1"
},
"children": [
{
"id": "cmisc00bp02jq19dd8j6hqpnp",
"routeId": "cmisc00bo02jl19dds96ujh79",
"moleculeId": "og4m1ugh2qe39jcuc5rnb0pu",
"parentId": "cmisc00bp02jp19dd0kjmgv7r",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06331538B1;;539108\",\"rsmi\":\"O[C:2](=[O:1])[c:12]1[c:13]([NH:14][c:15]2[c:16]([F:17])[cH:18][c:19]([F:20])[cH:21][cH:22]2)[cH:23][c:24]([F:25])[c:26]([F:27])[cH:28]1.[NH2:3][O:4][CH2:5][c:6]1[cH:7][cH:8][cH:9][cH:10][cH:11]1>C1CCOC1.CCN(CC)CC.Cl.O=C(n1ccnc1)n1ccnc1>[O:1]=[C:2]([NH:3][O:4][CH2:5][c:6]1[cH:7][cH:8][cH:9][cH:10][cH:11]1)[c:12]1[c:13]([NH:14][c:15]2[c:16]([F:17])[cH:18][c:19]([F:20])[cH:21][cH:22]2)[cH:23][c:24]([F:25])[c:26]([F:27])[cH:28]1\"}",
"molecule": {
"id": "og4m1ugh2qe39jcuc5rnb0pu",
"inchikey": "RVZPXUOQDZTYJI-UHFFFAOYSA-N",
"smiles": "O=C(NOCc1ccccc1)c1cc(F)c(F)cc1Nc1ccc(F)cc1F"
},
"children": [
{
"id": "cmisc00bp02js19dd2dckpixg",
"routeId": "cmisc00bo02jl19dds96ujh79",
"moleculeId": "vp8htziroc7vfc9ycty8u20g",
"parentId": "cmisc00bp02jq19dd8j6hqpnp",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "vp8htziroc7vfc9ycty8u20g",
"inchikey": "XYEOALKITRFCJJ-UHFFFAOYSA-N",
"smiles": "NOCc1ccccc1"
},
"children": []
},
{
"id": "cmisc00bp02jt19ddnzje0wwr",
"routeId": "cmisc00bo02jl19dds96ujh79",
"moleculeId": "vshcapkp39olf7cdc4lew653",
"parentId": "cmisc00bp02jq19dd8j6hqpnp",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06331538B1;;539107\",\"rsmi\":\"F[c:5]1[c:4]([C:2](=[O:1])[OH:3])[cH:20][c:18]([F:19])[c:16]([F:17])[cH:15]1.[NH2:6][c:7]1[c:8]([F:9])[cH:10][c:11]([F:12])[cH:13][cH:14]1>C1CCOC1.C1COCCO1.CC(C)NC(C)C.CC(C)NC(C)C.Cl.[Li+].[Li]CCCC>[O:1]=[C:2]([OH:3])[c:4]1[c:5]([NH:6][c:7]2[c:8]([F:9])[cH:10][c:11]([F:12])[cH:13][cH:14]2)[cH:15][c:16]([F:17])[c:18]([F:19])[cH:20]1\"}",
"molecule": {
"id": "vshcapkp39olf7cdc4lew653",
"inchikey": "HTURLAGGUMXTAE-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cc(F)c(F)cc1Nc1ccc(F)cc1F"
},
"children": [
{
"id": "cmisc00bq02ju19ddm6zs2ynu",
"routeId": "cmisc00bo02jl19dds96ujh79",
"moleculeId": "qxiz22j44f0l128g7tftzeql",
"parentId": "cmisc00bp02jt19ddnzje0wwr",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "CEPCPXLLFXPZGW-UHFFFAOYSA-N",
"smiles": "Nc1ccc(F)cc1F"
},
"children": []
},
{
"id": "cmisc00bq02jv19ddubo6obhg",
"routeId": "cmisc00bo02jl19dds96ujh79",
"moleculeId": "b3zsfsu2poyhevfw0mvan9py",
"parentId": "cmisc00bp02jt19ddnzje0wwr",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "AKAMNXFLKYKFOJ-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cc(F)c(F)cc1F"
},
"children": []
}
]
}
]
},
{
"id": "cmisc00bp02jr19ddrtpdob61",
"routeId": "cmisc00bo02jl19dds96ujh79",
"moleculeId": "yvng3agfpklq6vokgqad9bx1",
"parentId": "cmisc00bp02jp19dd0kjmgv7r",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "PFKFTWBEEFSNDU-UHFFFAOYSA-N",
"smiles": "O=C(n1ccnc1)n1ccnc1"
},
"children": []
}
]
}
]
}
]
}
}