Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1ccc(-c2cc(C#N)c(OC(C)c3ccc(F)cc3)nc2-c2ccc(Cl)cc2Cl)cc1
InChiKey
BGHKQLWJOSXJKW-UHFFFAOYSA-N
Route Content Hash
fd3bde02363c271b5b7a8c91264aed007f3c117cc534b5b88991df87124e628b
Route Signature
b666ee8c03d658603ded0cd8de2b6eb50b273668ca0d1bbeafc8f7dc0ff3b2e8
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": "cmisc00ak02en19dddn3d4c75",
"signature": "b666ee8c03d658603ded0cd8de2b6eb50b273668ca0d1bbeafc8f7dc0ff3b2e8",
"contentHash": "fd3bde02363c271b5b7a8c91264aed007f3c117cc534b5b88991df87124e628b",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc00aj02em19ddkxth2c99",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-00553",
"moleculeId": "po0g77veqz01yo88l2bhxdas",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "po0g77veqz01yo88l2bhxdas",
"inchikey": "BGHKQLWJOSXJKW-UHFFFAOYSA-N",
"smiles": "Cc1ccc(-c2cc(C#N)c(OC(C)c3ccc(F)cc3)nc2-c2ccc(Cl)cc2Cl)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00ak02eo19dds8137at4",
"routeId": "cmisc00ak02en19dddn3d4c75",
"moleculeId": "po0g77veqz01yo88l2bhxdas",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07271266B2;1335;806183\",\"rsmi\":\"Cl[c:11]1[c:8]([C:9]#[N:10])[cH:7][c:6](-[c:5]2[cH:4][cH:3][c:2]([CH3:1])[cH:33][cH:32]2)[c:23](-[c:24]2[c:25]([Cl:26])[cH:27][c:28]([Cl:29])[cH:30][cH:31]2)[n:22]1.[OH:12][CH:13]([CH3:14])[c:15]1[cH:16][cH:17][c:18]([F:19])[cH:20][cH:21]1>Cc1ccccc1.O=C(O)O.[Cs+].[Cs+]>[CH3:1][c:2]1[cH:3][cH:4][c:5](-[c:6]2[cH:7][c:8]([C:9]#[N:10])[c:11]([O:12][CH:13]([CH3:14])[c:15]3[cH:16][cH:17][c:18]([F:19])[cH:20][cH:21]3)[n:22][c:23]2-[c:24]2[c:25]([Cl:26])[cH:27][c:28]([Cl:29])[cH:30][cH:31]2)[cH:32][cH:33]1\"}",
"molecule": {
"id": "po0g77veqz01yo88l2bhxdas",
"inchikey": "BGHKQLWJOSXJKW-UHFFFAOYSA-N",
"smiles": "Cc1ccc(-c2cc(C#N)c(OC(C)c3ccc(F)cc3)nc2-c2ccc(Cl)cc2Cl)cc1"
},
"children": [
{
"id": "cmisc00ak02ep19ddlcac5xsv",
"routeId": "cmisc00ak02en19dddn3d4c75",
"moleculeId": "r3zlpjjo70r27468u8beh23j",
"parentId": "cmisc00ak02eo19dds8137at4",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "r3zlpjjo70r27468u8beh23j",
"inchikey": "PSDSORRYQPTKSV-UHFFFAOYSA-N",
"smiles": "CC(O)c1ccc(F)cc1"
},
"children": []
},
{
"id": "cmisc00al02eq19ddcbyl4eai",
"routeId": "cmisc00ak02en19dddn3d4c75",
"moleculeId": "clzc5boftgcsmpq2f0u2o8ry",
"parentId": "cmisc00ak02eo19dds8137at4",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07271266B2;1333;806182\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:12].O=[c:11]1[c:8]([C:9]#[N:10])[cH:7][c:6](-[c:5]2[cH:4][cH:3][c:2]([CH3:1])[cH:24][cH:23]2)[c:14](-[c:15]2[c:16]([Cl:17])[cH:18][c:19]([Cl:20])[cH:21][cH:22]2)[nH:13]1>>[CH3:1][c:2]1[cH:3][cH:4][c:5](-[c:6]2[cH:7][c:8]([C:9]#[N:10])[c:11]([Cl:12])[n:13][c:14]2-[c:15]2[c:16]([Cl:17])[cH:18][c:19]([Cl:20])[cH:21][cH:22]2)[cH:23][cH:24]1\"}",
"molecule": {
"id": "clzc5boftgcsmpq2f0u2o8ry",
"inchikey": "WWEBTCYXHWIIOG-UHFFFAOYSA-N",
"smiles": "Cc1ccc(-c2cc(C#N)c(Cl)nc2-c2ccc(Cl)cc2Cl)cc1"
},
"children": [
{
"id": "cmisc00al02er19ddhk6bhqkm",
"routeId": "cmisc00ak02en19dddn3d4c75",
"moleculeId": "m21fnty73z6b3t3t9ww01cm6",
"parentId": "cmisc00al02eq19ddcbyl4eai",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07271266B2;1331;806181\",\"rsmi\":\"CN(C)[CH:22]=[C:6]([c:5]1[cH:4][cH:3][c:2]([CH3:1])[cH:24][cH:23]1)[C:7](=O)[c:8]1[c:9]([Cl:10])[cH:11][c:12]([Cl:13])[cH:14][cH:15]1.[NH2:16][C:17](=[O:18])[CH2:19][C:20]#[N:21]>CN(C)C=O.CO.[HH].[Na+]>[CH3:1][c:2]1[cH:3][cH:4][c:5](-[c:6]2[c:7](-[c:8]3[c:9]([Cl:10])[cH:11][c:12]([Cl:13])[cH:14][cH:15]3)[nH:16][c:17](=[O:18])[c:19]([C:20]#[N:21])[cH:22]2)[cH:23][cH:24]1\"}",
"molecule": {
"id": "m21fnty73z6b3t3t9ww01cm6",
"inchikey": "VQLAJNIICNWTNY-UHFFFAOYSA-N",
"smiles": "Cc1ccc(-c2cc(C#N)c(=O)[nH]c2-c2ccc(Cl)cc2Cl)cc1"
},
"children": [
{
"id": "cmisc00al02et19ddw5oigxpq",
"routeId": "cmisc00ak02en19dddn3d4c75",
"moleculeId": "nb4sbev7z60oqzfn0jjvarqh",
"parentId": "cmisc00al02er19ddhk6bhqkm",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07271266B2;1329;806180\",\"rsmi\":\"CO[CH:7](OC)[N:8]([CH3:9])[CH3:10].[CH3:1][c:2]1[cH:3][cH:4][c:5]([CH2:6][C:11](=[O:12])[c:13]2[c:14]([Cl:15])[cH:16][c:17]([Cl:18])[cH:19][cH:20]2)[cH:21][cH:22]1>CN(C)C=O>[CH3:1][c:2]1[cH:3][cH:4][c:5]([C:6](=[CH:7][N:8]([CH3:9])[CH3:10])[C:11](=[O:12])[c:13]2[c:14]([Cl:15])[cH:16][c:17]([Cl:18])[cH:19][cH:20]2)[cH:21][cH:22]1\"}",
"molecule": {
"id": "nb4sbev7z60oqzfn0jjvarqh",
"inchikey": "JZFSPVMIZPMLCE-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C(=CN(C)C)C(=O)c2ccc(Cl)cc2Cl)cc1"
},
"children": [
{
"id": "cmisc00al02ev19dd4xkxe6up",
"routeId": "cmisc00ak02en19dddn3d4c75",
"moleculeId": "ouf7t006grc5jgf4x0vheo9r",
"parentId": "cmisc00al02et19ddw5oigxpq",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ouf7t006grc5jgf4x0vheo9r",
"inchikey": "ZSXGLVDWWRXATF-UHFFFAOYSA-N",
"smiles": "COC(OC)N(C)C"
},
"children": []
},
{
"id": "cmisc00al02ew19dduftnvchy",
"routeId": "cmisc00ak02en19dddn3d4c75",
"moleculeId": "so408pw50hg49khex8yxvs5i",
"parentId": "cmisc00al02et19ddw5oigxpq",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07271266B2;1327;806179\",\"rsmi\":\"Br[CH2:6][c:5]1[cH:4][cH:3][c:2]([CH3:1])[cH:18][cH:17]1.CC[O:8]CC.N#[C:7][c:9]1[c:10]([Cl:11])[cH:12][c:13]([Cl:14])[cH:15][cH:16]1>[Mg]>[CH3:1][c:2]1[cH:3][cH:4][c:5]([CH2:6][C:7](=[O:8])[c:9]2[c:10]([Cl:11])[cH:12][c:13]([Cl:14])[cH:15][cH:16]2)[cH:17][cH:18]1\"}",
"molecule": {
"id": "so408pw50hg49khex8yxvs5i",
"inchikey": "LXPPZGDPKTYJPE-UHFFFAOYSA-N",
"smiles": "Cc1ccc(CC(=O)c2ccc(Cl)cc2Cl)cc1"
},
"children": [
{
"id": "cmisc00al02ex19ddrgpm2r57",
"routeId": "cmisc00ak02en19dddn3d4c75",
"moleculeId": "tqh4n4ksxrw7skfnmvsimete",
"parentId": "cmisc00al02ew19dduftnvchy",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "tqh4n4ksxrw7skfnmvsimete",
"inchikey": "RTZKZFJDLAIYFH-UHFFFAOYSA-N",
"smiles": "CCOCC"
},
"children": []
},
{
"id": "cmisc00am02ey19dd730uljc3",
"routeId": "cmisc00ak02en19dddn3d4c75",
"moleculeId": "n6prnyevdpkyuqxzdeekoqam",
"parentId": "cmisc00al02ew19dduftnvchy",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "n6prnyevdpkyuqxzdeekoqam",
"inchikey": "WZRKSPFYXUXINF-UHFFFAOYSA-N",
"smiles": "Cc1ccc(CBr)cc1"
},
"children": []
},
{
"id": "cmisc00am02ez19dd6ihnv68z",
"routeId": "cmisc00ak02en19dddn3d4c75",
"moleculeId": "z4mv6nobgnw1y4qc0hhrl8ym",
"parentId": "cmisc00al02ew19dduftnvchy",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "z4mv6nobgnw1y4qc0hhrl8ym",
"inchikey": "GRUHREVRSOOQJG-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc(Cl)cc1Cl"
},
"children": []
}
]
}
]
},
{
"id": "cmisc00al02eu19ddbfu6ry9u",
"routeId": "cmisc00ak02en19dddn3d4c75",
"moleculeId": "hgbk9o5u9p2a2lqohk3z8td5",
"parentId": "cmisc00al02er19ddhk6bhqkm",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hgbk9o5u9p2a2lqohk3z8td5",
"inchikey": "DGJMPUGMZIKDRO-UHFFFAOYSA-N",
"smiles": "N#CCC(=N)O"
},
"children": []
}
]
},
{
"id": "cmisc00al02es19dd0tkpe2ji",
"routeId": "cmisc00ak02en19dddn3d4c75",
"moleculeId": "q8nnro3bc3o13al7hln0cdqd",
"parentId": "cmisc00al02eq19ddcbyl4eai",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q8nnro3bc3o13al7hln0cdqd",
"inchikey": "XHXFXVLFKHQFAL-UHFFFAOYSA-N",
"smiles": "O=P(Cl)(Cl)Cl"
},
"children": []
}
]
}
]
}
}