Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CSc1ccc(CNCc2ccc(C3=NOC(O)(C(F)(F)F)C3)cc2)cc1
InChiKey
HNRNNYRSFNSBFD-UHFFFAOYSA-N
Route Content Hash
43705db5bdb21424e6a0d0c769dae49afeb04564f343d1c980b36ded7a3c9a5a
Route Signature
3908c1cddab0b250590ee5c4d241e88ac34cf85e35d21279788b41531c700bb1
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00mh03ro19dd6t1fcsib",
"signature": "3908c1cddab0b250590ee5c4d241e88ac34cf85e35d21279788b41531c700bb1",
"contentHash": "43705db5bdb21424e6a0d0c769dae49afeb04564f343d1c980b36ded7a3c9a5a",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc00mh03rn19dd82eamdw9",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-00418",
"moleculeId": "e496mdr2j3fjx7f7w2h49x13",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "e496mdr2j3fjx7f7w2h49x13",
"inchikey": "HNRNNYRSFNSBFD-UHFFFAOYSA-N",
"smiles": "CSc1ccc(CNCc2ccc(C3=NOC(O)(C(F)(F)F)C3)cc2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00mi03rp19ddbwrjppgw",
"routeId": "cmisc00mh03ro19dd6t1fcsib",
"moleculeId": "e496mdr2j3fjx7f7w2h49x13",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080027059A1;0243;541555\",\"rsmi\":\"O=[CH:7][c:6]1[cH:5][cH:4][c:3]([S:2][CH3:1])[cH:27][cH:26]1.[NH2:8][CH2:9][c:10]1[cH:11][cH:12][c:13]([C:14]2=[N:15][O:16][C:17]([OH:18])([C:19]([F:20])([F:21])[F:22])[CH2:23]2)[cH:24][cH:25]1>CC(=O)OB(OC(C)=O)OC(C)=O.ClC(Cl)Cl.[Na+]>[CH3:1][S:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][NH:8][CH2:9][c:10]2[cH:11][cH:12][c:13]([C:14]3=[N:15][O:16][C:17]([OH:18])([C:19]([F:20])([F:21])[F:22])[CH2:23]3)[cH:24][cH:25]2)[cH:26][cH:27]1\"}",
"molecule": {
"id": "e496mdr2j3fjx7f7w2h49x13",
"inchikey": "HNRNNYRSFNSBFD-UHFFFAOYSA-N",
"smiles": "CSc1ccc(CNCc2ccc(C3=NOC(O)(C(F)(F)F)C3)cc2)cc1"
},
"children": [
{
"id": "cmisc00mi03rq19dd3gy7sqjg",
"routeId": "cmisc00mh03ro19dd6t1fcsib",
"moleculeId": "crsch1n8yu76d8s7e57xb6uu",
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"isLeaf": true,
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"metadata": null,
"molecule": {
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"smiles": "CSc1ccc(C=O)cc1"
},
"children": []
},
{
"id": "cmisc00mi03rr19ddf0aeogal",
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"moleculeId": "snplodu1kb8iul7nj7iec2z1",
"parentId": "cmisc00mi03rp19ddbwrjppgw",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080027059A1;0229;541554\",\"rsmi\":\"[N-]=[N+]=[N:1][CH2:2][c:3]1[cH:4][cH:5][c:6]([C:7]2=[N:8][O:9][C:10]([OH:11])([C:12]([F:13])([F:14])[F:15])[CH2:16]2)[cH:17][cH:18]1>C1CCOC1.O.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[NH2:1][CH2:2][c:3]1[cH:4][cH:5][c:6]([C:7]2=[N:8][O:9][C:10]([OH:11])([C:12]([F:13])([F:14])[F:15])[CH2:16]2)[cH:17][cH:18]1\"}",
"molecule": {
"id": "snplodu1kb8iul7nj7iec2z1",
"inchikey": "YGQKDCBOTGPUET-UHFFFAOYSA-N",
"smiles": "NCc1ccc(C2=NOC(O)(C(F)(F)F)C2)cc1"
},
"children": [
{
"id": "cmisc00mi03rs19dd2xsln3co",
"routeId": "cmisc00mh03ro19dd6t1fcsib",
"moleculeId": "gwv4smkqs68o4lcvq76hvljw",
"parentId": "cmisc00mi03rr19ddf0aeogal",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080027059A1;0214;541552\",\"rsmi\":\"O=[C:9]([c:8]1[cH:7][cH:6][c:5]([CH2:4][N:3]=[N+:2]=[N-:1])[cH:20][cH:19]1)[CH2:18][C:12](=[O:13])[C:14]([F:15])([F:16])[F:17].[NH2:10][OH:11]>CCO.Cl.O.[Na+].O>[N-:1]=[N+:2]=[N:3][CH2:4][c:5]1[cH:6][cH:7][c:8]([C:9]2=[N:10][O:11][C:12]([OH:13])([C:14]([F:15])([F:16])[F:17])[CH2:18]2)[cH:19][cH:20]1\"}",
"molecule": {
"id": "gwv4smkqs68o4lcvq76hvljw",
"inchikey": "YNQTXCJLLJXMAN-UHFFFAOYSA-N",
"smiles": "[N-]=[N+]=NCc1ccc(C2=NOC(O)(C(F)(F)F)C2)cc1"
},
"children": [
{
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"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "b3s0omgftr7h7fhmhw87veqp",
"inchikey": "AVXURJPOCDRRFD-UHFFFAOYSA-N",
"smiles": "NO"
},
"children": []
},
{
"id": "cmisc00mi03ru19dd5rk79obw",
"routeId": "cmisc00mh03ro19dd6t1fcsib",
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"isLeaf": false,
"reactionHash": null,
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"metadata": "{\"ID\":\"US20080027059A1;0199;541551\",\"rsmi\":\"CCO[C:12](=[O:13])[C:14]([F:15])([F:16])[F:17].[N-:1]=[N+:2]=[N:3][CH2:4][c:5]1[cH:6][cH:7][c:8]([C:9](=[O:10])[CH3:11])[cH:18][cH:19]1>CCO.[Na]>[N-:1]=[N+:2]=[N:3][CH2:4][c:5]1[cH:6][cH:7][c:8]([C:9](=[O:10])[CH2:11][C:12](=[O:13])[C:14]([F:15])([F:16])[F:17])[cH:18][cH:19]1\"}",
"molecule": {
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"inchikey": "HUIRZAIQNPLLJM-UHFFFAOYSA-N",
"smiles": "[N-]=[N+]=NCc1ccc(C(=O)CC(=O)C(F)(F)F)cc1"
},
"children": [
{
"id": "cmisc00mi03rv19ddxwkm7ve9",
"routeId": "cmisc00mh03ro19dd6t1fcsib",
"moleculeId": "niwxdr4g5wh1re2bxkt6qufr",
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"metadata": "{\"ID\":\"US20080027059A1;0193;541550\",\"rsmi\":\"Br[CH2:8][c:7]1[cH:6][cH:5][c:4]([C:2]([CH3:1])=[O:3])[cH:13][cH:12]1.[N-:9]=[N+:10]=[N-:11]>CN(C)C=O.O.[Na+]>[CH3:1][C:2](=[O:3])[c:4]1[cH:5][cH:6][c:7]([CH2:8][N:9]=[N+:10]=[N-:11])[cH:12][cH:13]1\"}",
"molecule": {
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"inchikey": "IIKMOGOALQUZKA-UHFFFAOYSA-N",
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},
"children": [
{
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"metadata": "{\"ID\":\"US20080027059A1;0187;541549\",\"rsmi\":\"O=C1CCC(=O)N1[Br:9].[CH3:1][C:2](=[O:3])[c:4]1[cH:5][cH:6][c:7]([CH3:8])[cH:10][cH:11]1>CC(C)(C#N)N=NC(C)(C)C#N.CCCC[n+]1ccn(C)c1.F[PH](F)(F)(F)(F)F>[CH3:1][C:2](=[O:3])[c:4]1[cH:5][cH:6][c:7]([CH2:8][Br:9])[cH:10][cH:11]1\"}",
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"inchikey": "HARITLZHGNEHDS-UHFFFAOYSA-N",
"smiles": "CC(=O)c1ccc(CBr)cc1"
},
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{
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"molecule": {
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{
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{
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}
]
}
]
}
]
}
]
}
}