Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C[C@H]1COCCN1c1nc(-c2ccc(NC(=O)NC3COC3)cc2)nc2c1COC2(C)C
InChiKey
BAPFSLSWVWETLT-AWEZNQCLSA-N
Route Content Hash
85e27e2cce2dc61ab142861065dc4490899b0e51bc13a9775583b134d1603c14
Route Signature
eff7a94b5eee0a9afbfccd61f39735d980dca4963fbeec9f80013d8c5d3a1357
Synthesis route with 2 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07lm009y5iddkw50whqv",
"signature": "eff7a94b5eee0a9afbfccd61f39735d980dca4963fbeec9f80013d8c5d3a1357",
"contentHash": "85e27e2cce2dc61ab142861065dc4490899b0e51bc13a9775583b134d1603c14",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc07lm009x5iddfto8uvok",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-05029",
"moleculeId": "d06iihv49wyl4xqa0fjl1jxk",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "d06iihv49wyl4xqa0fjl1jxk",
"inchikey": "BAPFSLSWVWETLT-AWEZNQCLSA-N",
"smiles": "C[C@H]1COCCN1c1nc(-c2ccc(NC(=O)NC3COC3)cc2)nc2c1COC2(C)C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07lm009z5iddvtziphqp",
"routeId": "cmisc07lm009y5iddkw50whqv",
"moleculeId": "d06iihv49wyl4xqa0fjl1jxk",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100331305A1;0175;993041\",\"rsmi\":\"CC1(C)OB([c:11]2[cH:12][cH:13][c:14]([NH:15][C:16](=[O:17])[NH:18][CH:19]3[CH2:20][O:21][CH2:22]3)[cH:23][cH:24]2)OC1(C)C.Cl[c:10]1[n:9][c:8]([N:7]2[C@@H:2]([CH3:1])[CH2:3][O:4][CH2:5][CH2:6]2)[c:27]2[c:26]([n:25]1)[C:30]([CH3:31])([CH3:32])[O:29][CH2:28]2>CC#N.CC(=O)O.O=C(O)O.[K+].[Na+].[Na+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][C@H:2]1[CH2:3][O:4][CH2:5][CH2:6][N:7]1[c:8]1[n:9][c:10](-[c:11]2[cH:12][cH:13][c:14]([NH:15][C:16](=[O:17])[NH:18][CH:19]3[CH2:20][O:21][CH2:22]3)[cH:23][cH:24]2)[n:25][c:26]2[c:27]1[CH2:28][O:29][C:30]2([CH3:31])[CH3:32]\"}",
"molecule": {
"id": "d06iihv49wyl4xqa0fjl1jxk",
"inchikey": "BAPFSLSWVWETLT-AWEZNQCLSA-N",
"smiles": "C[C@H]1COCCN1c1nc(-c2ccc(NC(=O)NC3COC3)cc2)nc2c1COC2(C)C"
},
"children": [
{
"id": "cmisc07lm00a05idd9j454bw9",
"routeId": "cmisc07lm009y5iddkw50whqv",
"moleculeId": "t1jtrbljktl886dgs8xlcj8u",
"parentId": "cmisc07lm009z5iddvtziphqp",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100331305A1;0174;993040\",\"rsmi\":\"Cl[C:11](Cl)=[O:12].[CH3:1][C:2]1([CH3:3])[O:4][B:5]([c:6]2[cH:7][cH:8][c:9]([NH2:10])[cH:18][cH:19]2)[O:20][C:21]1([CH3:22])[CH3:23].[NH2:13][CH:14]1[CH2:15][O:16][CH2:17]1>CCN(C(C)C)C(C)C.Cl.ClCCl.c1ccncc1>[CH3:1][C:2]1([CH3:3])[O:4][B:5]([c:6]2[cH:7][cH:8][c:9]([NH:10][C:11](=[O:12])[NH:13][CH:14]3[CH2:15][O:16][CH2:17]3)[cH:18][cH:19]2)[O:20][C:21]1([CH3:22])[CH3:23]\"}",
"molecule": {
"id": "t1jtrbljktl886dgs8xlcj8u",
"inchikey": "JOLXTHTVVLCDLV-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2ccc(NC(=O)NC3COC3)cc2)OC1(C)C"
},
"children": [
{
"id": "cmisc07ln00a25iddpo1re75c",
"routeId": "cmisc07lm009y5iddkw50whqv",
"moleculeId": "pn1ibfjjletcnvu3hhfdp6ck",
"parentId": "cmisc07lm00a05idd9j454bw9",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "ZANPJXNYBVVNSD-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2ccc(N)cc2)OC1(C)C"
},
"children": []
},
{
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"isLeaf": true,
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"metadata": null,
"molecule": {
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"inchikey": "OJEOJUQOECNDND-UHFFFAOYSA-N",
"smiles": "NC1COC1"
},
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},
{
"id": "cmisc07ln00a45iddyd3ssifg",
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"molecule": {
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"inchikey": "YGYAWVDWMABLBF-UHFFFAOYSA-N",
"smiles": "O=C(Cl)Cl"
},
"children": []
}
]
},
{
"id": "cmisc07ln00a15iddoji51j2d",
"routeId": "cmisc07lm009y5iddkw50whqv",
"moleculeId": "k0fsxkbtbncqccgqmuxpdv6k",
"parentId": "cmisc07lm009z5iddvtziphqp",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100331305A1;0171;993039\",\"rsmi\":\"Cl[c:8]1[n:9][c:10]([Cl:11])[n:12][c:13]2[c:14]1[CH2:15][O:16][C:17]2([CH3:18])[CH3:19].[CH3:1][C@H:2]1[CH2:3][O:4][CH2:5][CH2:6][NH:7]1>CCN(C(C)C)C(C)C.CN(C)C=O.Cl.N>[CH3:1][C@H:2]1[CH2:3][O:4][CH2:5][CH2:6][N:7]1[c:8]1[n:9][c:10]([Cl:11])[n:12][c:13]2[c:14]1[CH2:15][O:16][C:17]2([CH3:18])[CH3:19]\"}",
"molecule": {
"id": "k0fsxkbtbncqccgqmuxpdv6k",
"inchikey": "JLTGVHUQRKXWEP-QMMMGPOBSA-N",
"smiles": "C[C@H]1COCCN1c1nc(Cl)nc2c1COC2(C)C"
},
"children": [
{
"id": "cmisc07ln00a55iddw9wy49do",
"routeId": "cmisc07lm009y5iddkw50whqv",
"moleculeId": "oihxsdudff3bpyxfi8g03y8z",
"parentId": "cmisc07ln00a15iddoji51j2d",
"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"smiles": "CC1(C)OCc2c(Cl)nc(Cl)nc21"
},
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},
{
"id": "cmisc07ln00a65idd6vr9delc",
"routeId": "cmisc07lm009y5iddkw50whqv",
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"molecule": {
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"inchikey": "SFWWGMKXCYLZEG-YFKPBYRVSA-N",
"smiles": "C[C@H]1COCCN1"
},
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}
]
}
]
}
}