Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc(F)cc1/C(=N/O)c1nccc(-c2cnccc2C)c1F
InChiKey
DKDUHTSTDMLJTB-MOHJPFBDSA-N
Route Content Hash
d2dbf669d366432f589d4ea6eb4dd5551d7d70f2d6c4dd90b8df0d580145852b
Route Signature
368ba22bdb9b6e7e6383dd8208e288b79eec8f9e92bc8fc3ef31159e880557cd
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": "cmisc005n01v819ddu7fq0rx6",
"signature": "368ba22bdb9b6e7e6383dd8208e288b79eec8f9e92bc8fc3ef31159e880557cd",
"contentHash": "d2dbf669d366432f589d4ea6eb4dd5551d7d70f2d6c4dd90b8df0d580145852b",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc005n01v719dd07zjanye",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-02529",
"moleculeId": "xhs40olspxoyewo97nhmz8cf",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "xhs40olspxoyewo97nhmz8cf",
"inchikey": "DKDUHTSTDMLJTB-MOHJPFBDSA-N",
"smiles": "COc1ccc(F)cc1/C(=N/O)c1nccc(-c2cnccc2C)c1F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc005o01v919dd7xrma0ka",
"routeId": "cmisc005n01v819ddu7fq0rx6",
"moleculeId": "xhs40olspxoyewo97nhmz8cf",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160096847A1;0612;1859143\",\"rsmi\":\"O=[C:5]([c:4]1[c:3]([O:2][CH3:1])[cH:26][cH:25][c:23]([F:24])[cH:22]1)[c:8]1[n:9][cH:10][cH:11][c:12](-[c:13]2[c:14]([CH3:15])[cH:16][cH:17][n:18][cH:19]2)[c:20]1[F:21].[NH2:6][OH:7]>Cl.c1ccncc1>[CH3:1][O:2][c:3]1[c:4](/[C:5](=[N:6]/[OH:7])[c:8]2[n:9][cH:10][cH:11][c:12](-[c:13]3[c:14]([CH3:15])[cH:16][cH:17][n:18][cH:19]3)[c:20]2[F:21])[cH:22][c:23]([F:24])[cH:25][cH:26]1\"}",
"molecule": {
"id": "xhs40olspxoyewo97nhmz8cf",
"inchikey": "DKDUHTSTDMLJTB-MOHJPFBDSA-N",
"smiles": "COc1ccc(F)cc1/C(=N/O)c1nccc(-c2cnccc2C)c1F"
},
"children": [
{
"id": "cmisc005o01va19ddjfouddq1",
"routeId": "cmisc005n01v819ddu7fq0rx6",
"moleculeId": "aq3x1zo33io562c7q37c3yu8",
"parentId": "cmisc005o01v919dd7xrma0ka",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160096847A1;0610;1859142\",\"rsmi\":\"Br[Mg][c:4]1[c:3]([O:2][CH3:1])[cH:25][cH:24][c:22]([F:23])[cH:21]1.N#[C:5][c:7]1[n:8][cH:9][cH:10][c:11](-[c:12]2[c:13]([CH3:14])[cH:15][cH:16][n:17][cH:18]2)[c:19]1[F:20].[OH2:6]>C1CCOC1.Cl.ClCCl.[Na+].O>[CH3:1][O:2][c:3]1[c:4]([C:5](=[O:6])[c:7]2[n:8][cH:9][cH:10][c:11](-[c:12]3[c:13]([CH3:14])[cH:15][cH:16][n:17][cH:18]3)[c:19]2[F:20])[cH:21][c:22]([F:23])[cH:24][cH:25]1\"}",
"molecule": {
"id": "aq3x1zo33io562c7q37c3yu8",
"inchikey": "BSVAKYAOPVMREI-UHFFFAOYSA-N",
"smiles": "COc1ccc(F)cc1C(=O)c1nccc(-c2cnccc2C)c1F"
},
"children": [
{
"id": "cmisc005o01vc19dd0n2eg834",
"routeId": "cmisc005n01v819ddu7fq0rx6",
"moleculeId": "v1ch87ff3x91ln5lfj1r3oel",
"parentId": "cmisc005o01va19ddjfouddq1",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "v1ch87ff3x91ln5lfj1r3oel",
"inchikey": "ZYVBZHZWABCRCW-UHFFFAOYSA-M",
"smiles": "COC1=C=C[C](F)([Mg][Br])C=C1"
},
"children": []
},
{
"id": "cmisc005o01vd19dd518abx4t",
"routeId": "cmisc005n01v819ddu7fq0rx6",
"moleculeId": "d41zzjg6mqzqf4mdb5wql392",
"parentId": "cmisc005o01va19ddjfouddq1",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160096847A1;0590;1859135\",\"rsmi\":\"I[c:4]1[c:5]([F:6])[c:7]([C:8]#[N:9])[n:10][cH:11][cH:12]1.OB(O)[c:3]1[c:2]([CH3:1])[cH:16][cH:15][n:14][cH:13]1>C1COCCO1.ClCCl.O.O=C(O)O.[Cs+].[Cs+]>[CH3:1][c:2]1[c:3](-[c:4]2[c:5]([F:6])[c:7]([C:8]#[N:9])[n:10][cH:11][cH:12]2)[cH:13][n:14][cH:15][cH:16]1\"}",
"molecule": {
"id": "d41zzjg6mqzqf4mdb5wql392",
"inchikey": "HFVUTTVAVDYVHO-UHFFFAOYSA-N",
"smiles": "Cc1ccncc1-c1ccnc(C#N)c1F"
},
"children": [
{
"id": "cmisc005p01vf19ddtty38v0h",
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"moleculeId": "d7qghowbd86avylmjqon533k",
"parentId": "cmisc005o01vd19dd518abx4t",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "d7qghowbd86avylmjqon533k",
"inchikey": "ASXFMIDIRZPCGK-UHFFFAOYSA-N",
"smiles": "Cc1ccncc1B(O)O"
},
"children": []
},
{
"id": "cmisc005p01vg19ddqrp6ad0r",
"routeId": "cmisc005n01v819ddu7fq0rx6",
"moleculeId": "wrmjh3ve45lg51kzvlzfmezi",
"parentId": "cmisc005o01vd19dd518abx4t",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160096847A1;0588;1859134\",\"rsmi\":\"I[I:8].[N:1]#[C:2][c:3]1[n:4][cH:5][cH:6][cH:7][c:9]1[F:10]>C1CCOC1.CC(C)=O.CC(C)NC(C)C.CC(C)NC(C)C.ClCCl.O=C=O.[Li+].[Li]CCCC>[N:1]#[C:2][c:3]1[n:4][cH:5][cH:6][c:7]([I:8])[c:9]1[F:10]\"}",
"molecule": {
"id": "wrmjh3ve45lg51kzvlzfmezi",
"inchikey": "CLBCNDXLHUIEBW-UHFFFAOYSA-N",
"smiles": "N#Cc1nccc(I)c1F"
},
"children": [
{
"id": "cmisc005p01vh19ddotzecnjh",
"routeId": "cmisc005n01v819ddu7fq0rx6",
"moleculeId": "jgr163woggqzrdt1u6h8sx60",
"parentId": "cmisc005p01vg19ddqrp6ad0r",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jgr163woggqzrdt1u6h8sx60",
"inchikey": "PNDPGZBMCMUPRI-UHFFFAOYSA-N",
"smiles": "II"
},
"children": []
},
{
"id": "cmisc005p01vi19ddmu11mfxi",
"routeId": "cmisc005n01v819ddu7fq0rx6",
"moleculeId": "c1e0ii6occosufafp7w4lof5",
"parentId": "cmisc005p01vg19ddqrp6ad0r",
"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
"id": "c1e0ii6occosufafp7w4lof5",
"inchikey": "VZFPSCNTFBJZHB-UHFFFAOYSA-N",
"smiles": "N#Cc1ncccc1F"
},
"children": []
}
]
}
]
},
{
"id": "cmisc005o01ve19ddazy3a3ko",
"routeId": "cmisc005n01v819ddu7fq0rx6",
"moleculeId": "ubw4bpf4qmrt0k7iiw7sv8pu",
"parentId": "cmisc005o01va19ddjfouddq1",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ubw4bpf4qmrt0k7iiw7sv8pu",
"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-N",
"smiles": "O"
},
"children": []
}
]
},
{
"id": "cmisc005o01vb19dd7nh83rk4",
"routeId": "cmisc005n01v819ddu7fq0rx6",
"moleculeId": "b3s0omgftr7h7fhmhw87veqp",
"parentId": "cmisc005o01v919dd7xrma0ka",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "b3s0omgftr7h7fhmhw87veqp",
"inchikey": "AVXURJPOCDRRFD-UHFFFAOYSA-N",
"smiles": "NO"
},
"children": []
}
]
}
}