Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COCc1cnc(N2CCC([C@H]3C[C@H]3CCOc3cc(F)c(CC(=O)N4CCC4)c(F)c3)CC2)nc1
InChiKey
QWNGDOXELSIKNT-IFMALSPDSA-N
Route Content Hash
9739137c66c9efcfaf9a68b611b67fc99efa241bd61b285f33bf514874062d7d
Route Signature
5c7595642c89b90da5fd4a01d0cdf1a2b15e5f17f7fcd1ce61627ce707d238d8
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": "cmisc086002dc5iddd4s6enjb",
"signature": "5c7595642c89b90da5fd4a01d0cdf1a2b15e5f17f7fcd1ce61627ce707d238d8",
"contentHash": "9739137c66c9efcfaf9a68b611b67fc99efa241bd61b285f33bf514874062d7d",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisc086002db5iddhoyleqtg",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-04314",
"moleculeId": "o1wdhhszws3vep1qdfgvktti",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "o1wdhhszws3vep1qdfgvktti",
"inchikey": "QWNGDOXELSIKNT-IFMALSPDSA-N",
"smiles": "COCc1cnc(N2CCC([C@H]3C[C@H]3CCOc3cc(F)c(CC(=O)N4CCC4)c(F)c3)CC2)nc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc086102dd5iddj81lo0i0",
"routeId": "cmisc086002dc5iddd4s6enjb",
"moleculeId": "o1wdhhszws3vep1qdfgvktti",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09018224B2;0632;1610470\",\"rsmi\":\"O[C:24]([CH2:23][c:22]1[c:20]([F:21])[cH:19][c:18]([O:17][CH2:16][CH2:15][C@H:14]2[C@@H:12]([CH:11]3[CH2:10][CH2:9][N:8]([c:7]4[n:6][cH:5][c:4]([CH2:3][O:2][CH3:1])[cH:36][n:35]4)[CH2:34][CH2:33]3)[CH2:13]2)[cH:32][c:30]1[F:31])=[O:25].[NH:26]1[CH2:27][CH2:28][CH2:29]1>CCN(C(C)C)C(C)C.CN(C)C(On1nnc2cccnc21)=[N+](C)C.CN(C)C=O.F[PH](F)(F)(F)(F)F>[CH3:1][O:2][CH2:3][c:4]1[cH:5][n:6][c:7]([N:8]2[CH2:9][CH2:10][CH:11]([C@H:12]3[CH2:13][C@H:14]3[CH2:15][CH2:16][O:17][c:18]3[cH:19][c:20]([F:21])[c:22]([CH2:23][C:24](=[O:25])[N:26]4[CH2:27][CH2:28][CH2:29]4)[c:30]([F:31])[cH:32]3)[CH2:33][CH2:34]2)[n:35][cH:36]1\"}",
"molecule": {
"id": "o1wdhhszws3vep1qdfgvktti",
"inchikey": "QWNGDOXELSIKNT-IFMALSPDSA-N",
"smiles": "COCc1cnc(N2CCC([C@H]3C[C@H]3CCOc3cc(F)c(CC(=O)N4CCC4)c(F)c3)CC2)nc1"
},
"children": [
{
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"routeId": "cmisc086002dc5iddd4s6enjb",
"moleculeId": "otcpnqwlb9waih9tem26xhpj",
"parentId": "cmisc086102dd5iddj81lo0i0",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "HONIICLYMWZJFZ-UHFFFAOYSA-N",
"smiles": "C1CNC1"
},
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},
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09018224B2;0628;1610468\",\"rsmi\":\"C[O:26][C:24]([CH2:23][c:22]1[c:20]([F:21])[cH:19][c:18]([O:17][CH2:16][CH2:15][C@H:14]2[C@@H:12]([CH:11]3[CH2:10][CH2:9][N:8]([c:7]4[n:6][cH:5][c:4]([CH2:3][O:2][CH3:1])[cH:33][n:32]4)[CH2:31][CH2:30]3)[CH2:13]2)[cH:29][c:27]1[F:28])=[O:25]>C1CCOC1.CO.Cl.O.[Na+].O>[CH3:1][O:2][CH2:3][c:4]1[cH:5][n:6][c:7]([N:8]2[CH2:9][CH2:10][CH:11]([C@H:12]3[CH2:13][C@H:14]3[CH2:15][CH2:16][O:17][c:18]3[cH:19][c:20]([F:21])[c:22]([CH2:23][C:24](=[O:25])[OH:26])[c:27]([F:28])[cH:29]3)[CH2:30][CH2:31]2)[n:32][cH:33]1\"}",
"molecule": {
"id": "rzahnsinhb4jwm4e50hu1ffj",
"inchikey": "FYUWHFLTHCZHGA-IEBWSBKVSA-N",
"smiles": "COCc1cnc(N2CCC([C@H]3C[C@H]3CCOc3cc(F)c(CC(=O)O)c(F)c3)CC2)nc1"
},
"children": [
{
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"parentId": "cmisc086102df5idd1buj7nrd",
"isLeaf": false,
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"template": null,
"metadata": "{\"ID\":\"US09018224B2;0626;1610467\",\"rsmi\":\"O[c:18]1[cH:19][c:20]([F:21])[c:22]([CH2:23][C:24](=[O:25])[O:26][CH3:27])[c:28]([F:29])[cH:30]1.[CH3:1][O:2][CH2:3][c:4]1[cH:5][n:6][c:7]([N:8]2[CH2:9][CH2:10][CH:11]([C@H:12]3[CH2:13][C@H:14]3[CH2:15][CH2:16][OH:17])[CH2:31][CH2:32]2)[n:33][cH:34]1>CC(C)(C)OC(=O)N=NC(=O)OC(C)(C)C.ClCCl.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][O:2][CH2:3][c:4]1[cH:5][n:6][c:7]([N:8]2[CH2:9][CH2:10][CH:11]([C@H:12]3[CH2:13][C@H:14]3[CH2:15][CH2:16][O:17][c:18]3[cH:19][c:20]([F:21])[c:22]([CH2:23][C:24](=[O:25])[O:26][CH3:27])[c:28]([F:29])[cH:30]3)[CH2:31][CH2:32]2)[n:33][cH:34]1\"}",
"molecule": {
"id": "mgvl0o4yi7re83jxrqqd25jg",
"inchikey": "FGFBKKGEOAPMMG-UYAOXDASSA-N",
"smiles": "COCc1cnc(N2CCC([C@H]3C[C@H]3CCOc3cc(F)c(CC(=O)OC)c(F)c3)CC2)nc1"
},
"children": [
{
"id": "cmisc086102dh5iddrz5zr88g",
"routeId": "cmisc086002dc5iddd4s6enjb",
"moleculeId": "ledv5d0lrtlsl2m5n4i0erp9",
"parentId": "cmisc086102dg5idd5899mof6",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ledv5d0lrtlsl2m5n4i0erp9",
"inchikey": "RWKJGEWDDSYYBK-UHFFFAOYSA-N",
"smiles": "COC(=O)Cc1c(F)cc(O)cc1F"
},
"children": []
},
{
"id": "cmisc086102di5iddt9tbt9r9",
"routeId": "cmisc086002dc5iddd4s6enjb",
"moleculeId": "q9tbhtfh1wpbew8slcx2z9zx",
"parentId": "cmisc086102dg5idd5899mof6",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09018224B2;0434;1610402\",\"rsmi\":\"Cl[c:7]1[n:6][cH:5][c:4]([CH2:3][O:2][CH3:1])[cH:21][n:20]1.[NH:8]1[CH2:9][CH2:10][CH:11]([C@H:12]2[CH2:13][C@H:14]2[CH2:15][CH2:16][OH:17])[CH2:18][CH2:19]1>CN(C)C=O.O.O=C(O)O.Cl.[K+].[K+].[Na+]>[CH3:1][O:2][CH2:3][c:4]1[cH:5][n:6][c:7]([N:8]2[CH2:9][CH2:10][CH:11]([C@H:12]3[CH2:13][C@H:14]3[CH2:15][CH2:16][OH:17])[CH2:18][CH2:19]2)[n:20][cH:21]1\"}",
"molecule": {
"id": "q9tbhtfh1wpbew8slcx2z9zx",
"inchikey": "CSNRCKXGQZGHPZ-HUUCEWRRSA-N",
"smiles": "COCc1cnc(N2CCC([C@H]3C[C@H]3CCO)CC2)nc1"
},
"children": [
{
"id": "cmisc086102dj5iddpthdwxsg",
"routeId": "cmisc086002dc5iddd4s6enjb",
"moleculeId": "cnrowqpoqlsqa4k19yj1122k",
"parentId": "cmisc086102di5iddt9tbt9r9",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09018224B2;0432;1610401\",\"rsmi\":\"I[CH3:1].[OH:2][CH2:3][c:4]1[cH:5][n:6][c:7]([Cl:8])[n:9][cH:10]1>CN(C)C=O.[HH].[Na+]>[CH3:1][O:2][CH2:3][c:4]1[cH:5][n:6][c:7]([Cl:8])[n:9][cH:10]1\"}",
"molecule": {
"id": "cnrowqpoqlsqa4k19yj1122k",
"inchikey": "UNTRGRONESWNJV-UHFFFAOYSA-N",
"smiles": "COCc1cnc(Cl)nc1"
},
"children": [
{
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"molecule": {
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"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
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},
{
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"moleculeId": "bezjqvbectrt8acuj3auj1i9",
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"molecule": {
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"smiles": "OCc1cnc(Cl)nc1"
},
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}
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},
{
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"reactionHash": null,
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"metadata": "{\"ID\":\"US09018224B2;0423;1610399\",\"rsmi\":\"O=C(OCc1ccccc1)[N:10]1[CH2:9][CH2:8][CH:7]([C@@H:6]2[C@H:4]([CH2:3][CH2:2][OH:1])[CH2:5]2)[CH2:12][CH2:11]1>CO.[Pd]>[OH:1][CH2:2][CH2:3][C@@H:4]1[CH2:5][C@@H:6]1[CH:7]1[CH2:8][CH2:9][NH:10][CH2:11][CH2:12]1\"}",
"molecule": {
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"smiles": "OCC[C@@H]1C[C@@H]1C1CCNCC1"
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{
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}
]
}
]
}
]
}
]
}
}