Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
N#Cc1ccccc1-c1cc(F)cc(-c2ccnc3nc(C(F)(F)F)ccc23)c1
InChiKey
DPDZYSYCGOKDCV-UHFFFAOYSA-N
Route Content Hash
f49378b478e2f308f4638cdfc22f454ddd96bc0851cf9d9c798a955533106e93
Route Signature
25be1f1b3cbf12866c61a4e1ae8c360380bbf8b746e5399f8c43e29d6495f25d
Synthesis route with 8 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc043a00bb3oddalatxcgu",
"signature": "25be1f1b3cbf12866c61a4e1ae8c360380bbf8b746e5399f8c43e29d6495f25d",
"contentHash": "f49378b478e2f308f4638cdfc22f454ddd96bc0851cf9d9c798a955533106e93",
"length": 8,
"isConvergent": false
},
"target": {
"id": "cmisc043900ba3oddjcgq5o0i",
"benchmarkSetId": "cmisc03z600003oddt8xnrkvq",
"targetId": "n5-00107",
"moleculeId": "rwur8a8oqn4t61tl4tz6ddlm",
"routeLength": 8,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "rwur8a8oqn4t61tl4tz6ddlm",
"inchikey": "DPDZYSYCGOKDCV-UHFFFAOYSA-N",
"smiles": "N#Cc1ccccc1-c1cc(F)cc(-c2ccnc3nc(C(F)(F)F)ccc23)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc043b00bc3odd6b7jq1ja",
"routeId": "cmisc043a00bb3oddalatxcgu",
"moleculeId": "rwur8a8oqn4t61tl4tz6ddlm",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040171633A1;0355;185313\",\"rsmi\":\"CC1(C)OB([c:14]2[cH:13][c:11]([F:12])[cH:10][c:9](-[c:8]3[c:3]([C:2]#[N:1])[cH:4][cH:5][cH:6][cH:7]3)[cH:29]2)OC1(C)C.Cl[c:15]1[cH:16][cH:17][n:18][c:19]2[n:20][c:21]([C:22]([F:23])([F:24])[F:25])[cH:26][cH:27][c:28]12>>[N:1]#[C:2][c:3]1[cH:4][cH:5][cH:6][cH:7][c:8]1-[c:9]1[cH:10][c:11]([F:12])[cH:13][c:14](-[c:15]2[cH:16][cH:17][n:18][c:19]3[n:20][c:21]([C:22]([F:23])([F:24])[F:25])[cH:26][cH:27][c:28]23)[cH:29]1\"}",
"molecule": {
"id": "rwur8a8oqn4t61tl4tz6ddlm",
"inchikey": "DPDZYSYCGOKDCV-UHFFFAOYSA-N",
"smiles": "N#Cc1ccccc1-c1cc(F)cc(-c2ccnc3nc(C(F)(F)F)ccc23)c1"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040171633A1;0353;185312\",\"rsmi\":\"Br[c:6]1[cH:7][c:8](-[c:9]2[cH:10][cH:11][cH:12][cH:13][c:14]2[C:15]#[N:16])[cH:17][c:18]([F:19])[cH:20]1.CC1(C)OB([B:5]2[O:4][C:2]([CH3:1])([CH3:3])[C:22]([CH3:23])([CH3:24])[O:21]2)OC1(C)C>C1COCCO1.CC(=O)O.ClCCl.Cl[Pd]Cl.[CH]1[CH][CH]C(P(c2ccccc2)c2ccccc2)[CH]1.[CH]1[CH][CH]C(P(c2ccccc2)c2ccccc2)[CH]1.[Fe].[K+]>[CH3:1][C:2]1([CH3:3])[O:4][B:5]([c:6]2[cH:7][c:8](-[c:9]3[cH:10][cH:11][cH:12][cH:13][c:14]3[C:15]#[N:16])[cH:17][c:18]([F:19])[cH:20]2)[O:21][C:22]1([CH3:23])[CH3:24]\"}",
"molecule": {
"id": "p92mae0faq0mvg4jnuw8e883",
"inchikey": "KUHIVVOEVYDSOS-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2cc(F)cc(-c3ccccc3C#N)c2)OC1(C)C"
},
"children": [
{
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"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "i3n48q7plwaq0oz9th5dsywf",
"inchikey": "IPWKHHSGDUIRAH-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C"
},
"children": []
},
{
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"metadata": "{\"ID\":\"US20040171633A1;0352;185311\",\"rsmi\":\"N[c:14]1[cH:13][c:11]([F:12])[cH:10][c:9](-[c:8]2[c:3]([C:2]#[N:1])[cH:4][cH:5][cH:6][cH:7]2)[cH:16]1.[Cu][Br:15]>Br.C1COCCO1.O.O=NO.[Na+]>[N:1]#[C:2][c:3]1[cH:4][cH:5][cH:6][cH:7][c:8]1-[c:9]1[cH:10][c:11]([F:12])[cH:13][c:14]([Br:15])[cH:16]1\"}",
"molecule": {
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"inchikey": "AWCIWMZLUIEITJ-UHFFFAOYSA-N",
"smiles": "N#Cc1ccccc1-c1cc(F)cc(Br)c1"
},
"children": [
{
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"parentId": "cmisc043b00bg3oddh0egwn3t",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040171633A1;0350;185310\",\"rsmi\":\"O=[N+:15]([O-])[c:14]1[cH:13][c:11]([F:12])[cH:10][c:9](-[c:8]2[c:3]([C:2]#[N:1])[cH:4][cH:5][cH:6][cH:7]2)[cH:16]1>C1CCOC1.CCO.Cl[Sn]Cl.O.O>[N:1]#[C:2][c:3]1[cH:4][cH:5][cH:6][cH:7][c:8]1-[c:9]1[cH:10][c:11]([F:12])[cH:13][c:14]([NH2:15])[cH:16]1\"}",
"molecule": {
"id": "i1381x92j2pkz5ltm3qx5erf",
"inchikey": "NFZLHDAJIBIGSM-UHFFFAOYSA-N",
"smiles": "N#Cc1ccccc1-c1cc(N)cc(F)c1"
},
"children": [
{
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"routeId": "cmisc043a00bb3oddalatxcgu",
"moleculeId": "ys23ogwjl1wmq2wdofogln85",
"parentId": "cmisc043c00bh3oddvi5qwibs",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040171633A1;0348;185309\",\"rsmi\":\"Br[c:8]1[c:3]([C:2]#[N:1])[cH:4][cH:5][cH:6][cH:7]1.CC1(C)COB([c:9]2[cH:10][c:11]([F:12])[cH:13][c:14]([N+:15](=[O:16])[O-:17])[cH:18]2)OC1>COCCOC.O=C(O)O.[Na+].[Na+]>[N:1]#[C:2][c:3]1[cH:4][cH:5][cH:6][cH:7][c:8]1-[c:9]1[cH:10][c:11]([F:12])[cH:13][c:14]([N+:15](=[O:16])[O-:17])[cH:18]1\"}",
"molecule": {
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"inchikey": "SJPCOGMKQKHTRL-UHFFFAOYSA-N",
"smiles": "N#Cc1ccccc1-c1cc(F)cc([N+](=O)[O-])c1"
},
"children": [
{
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"routeId": "cmisc043a00bb3oddalatxcgu",
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"metadata": "{\"ID\":\"US20040171633A1;0346;185308\",\"rsmi\":\"Br[c:7]1[cH:8][c:9]([F:10])[cH:11][c:12]([N+:13](=[O:14])[O-:15])[cH:16]1.CC1(C)COB([B:6]2[O:5][CH2:4][C:2]([CH3:1])([CH3:3])[CH2:18][O:17]2)OC1>C1COCCO1.CC(=O)O.ClCCl.Cl[Pd]Cl.[CH]1[CH][CH]C(P(c2ccccc2)c2ccccc2)[CH]1.[CH]1[CH][CH]C(P(c2ccccc2)c2ccccc2)[CH]1.[Fe].[K+]>[CH3:1][C:2]1([CH3:3])[CH2:4][O:5][B:6]([c:7]2[cH:8][c:9]([F:10])[cH:11][c:12]([N+:13](=[O:14])[O-:15])[cH:16]2)[O:17][CH2:18]1\"}",
"molecule": {
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"smiles": "CC1(C)COB(c2cc(F)cc([N+](=O)[O-])c2)OC1"
},
"children": [
{
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"molecule": {
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"inchikey": "MDNDJMCSXOXBFZ-UHFFFAOYSA-N",
"smiles": "CC1(C)COB(B2OCC(C)(C)CO2)OC1"
},
"children": []
},
{
"id": "cmisc043d00bn3oddev3eid15",
"routeId": "cmisc043a00bb3oddalatxcgu",
"moleculeId": "bw0tcxa5pkz4hi69mfzbuvpd",
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"metadata": "{\"ID\":\"US20040171633A1;0344;185307\",\"rsmi\":\"N[c:5]1[c:4]([N+:2](=[O:1])[O-:3])[cH:11][c:9]([F:10])[cH:8][c:6]1[Br:7]>CCO.O.O=NO.O=S(=O)(O)O.[Na+]>[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][c:6]([Br:7])[cH:8][c:9]([F:10])[cH:11]1\"}",
"molecule": {
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"smiles": "O=[N+]([O-])c1cc(F)cc(Br)c1"
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"children": [
{
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"metadata": "{\"ID\":\"US20040171633A1;0342;185306\",\"rsmi\":\"Br[Br:4].[NH2:1][c:2]1[cH:3][cH:5][c:6]([F:7])[cH:8][c:9]1[N+:10](=[O:11])[O-:12]>Br.O>[NH2:1][c:2]1[c:3]([Br:4])[cH:5][c:6]([F:7])[cH:8][c:9]1[N+:10](=[O:11])[O-:12]\"}",
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{
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"molecule": {
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}
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},
{
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"molecule": {
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{
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{
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}
]
}
}