Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C[C@H]1CN(S(C)(=O)=O)C[C@H]1Nc1c(C(N)=O)cnn2cc(Br)cc12
InChiKey
UUUHLLNUHQUDBU-GZMMTYOYSA-N
Route Content Hash
2bed9124c306e32c2cc0c5300b899b48be94ecde44caa989ce164b732902d0df
Route Signature
a24c5d7062fb2498c8dfb41659f9a2924d23c8a204cf703ae9a23b96327dcffe
Synthesis route with 5 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc08ce032c5iddqapxm1e9",
"signature": "a24c5d7062fb2498c8dfb41659f9a2924d23c8a204cf703ae9a23b96327dcffe",
"contentHash": "2bed9124c306e32c2cc0c5300b899b48be94ecde44caa989ce164b732902d0df",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisc08ce032b5idd4p7pet2s",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-02114",
"moleculeId": "ohmv1jot7qbedboeakluyyg0",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "ohmv1jot7qbedboeakluyyg0",
"inchikey": "UUUHLLNUHQUDBU-GZMMTYOYSA-N",
"smiles": "C[C@H]1CN(S(C)(=O)=O)C[C@H]1Nc1c(C(N)=O)cnn2cc(Br)cc12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc08cf032d5iddb6o5id3t",
"routeId": "cmisc08ce032c5iddqapxm1e9",
"moleculeId": "ohmv1jot7qbedboeakluyyg0",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08987268B2;0974;1595386\",\"rsmi\":\"Cl[S:5]([CH3:6])(=[O:7])=[O:8].[CH3:1][C@H:2]1[CH2:3][NH:4][CH2:9][C@H:10]1[NH:11][c:12]1[c:13]([C:14]([NH2:15])=[O:16])[cH:17][n:18][n:19]2[cH:20][c:21]([Br:22])[cH:23][c:24]12>CCN(C(C)C)C(C)C.ClCCl.I.O>[CH3:1][C@H:2]1[CH2:3][N:4]([S:5]([CH3:6])(=[O:7])=[O:8])[CH2:9][C@H:10]1[NH:11][c:12]1[c:13]([C:14]([NH2:15])=[O:16])[cH:17][n:18][n:19]2[cH:20][c:21]([Br:22])[cH:23][c:24]12\"}",
"molecule": {
"id": "ohmv1jot7qbedboeakluyyg0",
"inchikey": "UUUHLLNUHQUDBU-GZMMTYOYSA-N",
"smiles": "C[C@H]1CN(S(C)(=O)=O)C[C@H]1Nc1c(C(N)=O)cnn2cc(Br)cc12"
},
"children": [
{
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"isLeaf": true,
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"molecule": {
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"inchikey": "QARBMVPHQWIHKH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cl"
},
"children": []
},
{
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"routeId": "cmisc08ce032c5iddqapxm1e9",
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"parentId": "cmisc08cf032d5iddb6o5id3t",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08987268B2;0928;1595372\",\"rsmi\":\"O=C(OCc1ccccc1)[N:4]1[CH2:3][C@H:2]([CH3:1])[C@H:6]([NH:7][c:8]2[c:9]([C:10]([NH2:11])=[O:12])[cH:13][n:14][n:15]3[cH:16][c:17]([Br:18])[cH:19][c:20]23)[CH2:5]1>CC#N.C[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1N.C[Si](C)(C)I.NC(=O)c1cnn2cc(Br)cc2c1Cl>[CH3:1][C@H:2]1[CH2:3][NH:4][CH2:5][C@H:6]1[NH:7][c:8]1[c:9]([C:10]([NH2:11])=[O:12])[cH:13][n:14][n:15]2[cH:16][c:17]([Br:18])[cH:19][c:20]12\"}",
"molecule": {
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"inchikey": "CKHWAIIGSRDBPN-OIBJUYFYSA-N",
"smiles": "C[C@H]1CNC[C@H]1Nc1c(C(N)=O)cnn2cc(Br)cc12"
},
"children": [
{
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"metadata": "{\"ID\":\"US08987268B2;0808;1595339\",\"rsmi\":\"Cl[c:18]1[c:19]([C:20]([NH2:21])=[O:22])[cH:23][n:24][n:25]2[cH:26][c:27]([Br:28])[cH:29][c:30]12.[CH3:1][C@H:2]1[CH2:3][N:4]([C:5](=[O:6])[O:7][CH2:8][c:9]2[cH:10][cH:11][cH:12][cH:13][cH:14]2)[CH2:15][C@H:16]1[NH2:17]>CC(=O)N(C)C.CCN(C(C)C)C(C)C>[CH3:1][C@H:2]1[CH2:3][N:4]([C:5](=[O:6])[O:7][CH2:8][c:9]2[cH:10][cH:11][cH:12][cH:13][cH:14]2)[CH2:15][C@H:16]1[NH:17][c:18]1[c:19]([C:20]([NH2:21])=[O:22])[cH:23][n:24][n:25]2[cH:26][c:27]([Br:28])[cH:29][c:30]12\"}",
"molecule": {
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"inchikey": "CWGUZDWSGIJRNW-SUMWQHHRSA-N",
"smiles": "C[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1Nc1c(C(N)=O)cnn2cc(Br)cc12"
},
"children": [
{
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"metadata": "{\"ID\":\"US08987268B2;0644;1595288\",\"rsmi\":\"[N-]=[N+]=[N:17][C@H:16]1[C@@H:2]([CH3:1])[CH2:3][N:4]([C:5](=[O:6])[O:7][CH2:8][c:9]2[cH:10][cH:11][cH:12][cH:13][cH:14]2)[CH2:15]1>CC#N.O.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][C@H:2]1[CH2:3][N:4]([C:5](=[O:6])[O:7][CH2:8][c:9]2[cH:10][cH:11][cH:12][cH:13][cH:14]2)[CH2:15][C@H:16]1[NH2:17]\"}",
"molecule": {
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"inchikey": "ZSIMEKCEGXWPDZ-CMPLNLGQSA-N",
"smiles": "C[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1N"
},
"children": [
{
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"routeId": "cmisc08ce032c5iddqapxm1e9",
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"smiles": "C[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1N=[N+]=[N-]"
},
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}
]
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{
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"metadata": "{\"ID\":\"US08987268B2;0612;1595274\",\"rsmi\":\"O=S(=O)(O)[OH:3].[N:1]#[C:2][c:4]1[c:5]([Cl:6])[c:7]2[cH:8][c:9]([Br:10])[cH:11][n:12]2[n:13][cH:14]1>>[NH2:1][C:2](=[O:3])[c:4]1[c:5]([Cl:6])[c:7]2[cH:8][c:9]([Br:10])[cH:11][n:12]2[n:13][cH:14]1\"}",
"molecule": {
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"inchikey": "CPJUWOTXCPVZOC-UHFFFAOYSA-N",
"smiles": "NC(=O)c1cnn2cc(Br)cc2c1Cl"
},
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"metadata": "{\"ID\":\"US08987268B2;0611;1595273\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:5].O[c:4]1[c:3]([C:2]#[N:1])[cH:13][n:12][n:11]2[c:6]1[cH:7][c:8]([Br:9])[cH:10]2>>[N:1]#[C:2][c:3]1[c:4]([Cl:5])[c:6]2[cH:7][c:8]([Br:9])[cH:10][n:11]2[n:12][cH:13]1\"}",
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{
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{
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]
}
]
}
}