Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cnc(O)c(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)c1
InChiKey
SXCVDCSPSCUUIL-UHFFFAOYSA-N
Route Content Hash
8b37b870bb29e09043ba4958c714c5d78b91c4b21ce6442881dbb1ba5117e84c
Route Signature
ef7073c23da8946929433246df003e64e15b749da8afdfb9e5783b27540afb69
Synthesis route with 4 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzwv100oyzfddggabom6r",
"signature": "ef7073c23da8946929433246df003e64e15b749da8afdfb9e5783b27540afb69",
"contentHash": "8b37b870bb29e09043ba4958c714c5d78b91c4b21ce6442881dbb1ba5117e84c",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisbzwv100oxzfddjoyvclqd",
"benchmarkSetId": "cmisbzwn80000zfdd10l1xe0k",
"targetId": "n5-00692",
"moleculeId": "x0tj2moiph9l94t8r6j0k3qz",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "x0tj2moiph9l94t8r6j0k3qz",
"inchikey": "SXCVDCSPSCUUIL-UHFFFAOYSA-N",
"smiles": "Cc1cnc(O)c(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzwv200ozzfdd0t1pqpad",
"routeId": "cmisbzwv100oyzfddggabom6r",
"moleculeId": "x0tj2moiph9l94t8r6j0k3qz",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150166516A1;0525;1705734\",\"rsmi\":\"C[O:6][c:5]1[n:4][cH:3][c:2]([CH3:1])[cH:32][c:7]1-[c:8]1[n:9][c:10]([NH:11][C:12](=[O:13])[C:14]2([c:15]3[cH:16][c:17]4[c:18]([cH:19][cH:20]3)[O:21][C:22]([F:23])([F:24])[O:25]4)[CH2:26][CH2:27]2)[cH:28][cH:29][c:30]1[CH3:31]>CC#N.CCOC(C)=O.C[Si](C)(C)I.ClCCl>[CH3:1][c:2]1[cH:3][n:4][c:5]([OH:6])[c:7](-[c:8]2[n:9][c:10]([NH:11][C:12](=[O:13])[C:14]3([c:15]4[cH:16][c:17]5[c:18]([cH:19][cH:20]4)[O:21][C:22]([F:23])([F:24])[O:25]5)[CH2:26][CH2:27]3)[cH:28][cH:29][c:30]2[CH3:31])[cH:32]1\"}",
"molecule": {
"id": "x0tj2moiph9l94t8r6j0k3qz",
"inchikey": "SXCVDCSPSCUUIL-UHFFFAOYSA-N",
"smiles": "Cc1cnc(O)c(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)c1"
},
"children": [
{
"id": "cmisbzwv200p0zfddcowawefm",
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"moleculeId": "qyg7lq5yyhazs1xdl9rsqy6y",
"parentId": "cmisbzwv200ozzfdd0t1pqpad",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150166516A1;0495;1705719\",\"rsmi\":\"CC1(C)OB([c:9]2[c:3]([O:2][CH3:1])[n:4][cH:5][c:6]([CH3:7])[cH:8]2)OC1(C)C.Cl[c:10]1[n:11][c:12]([NH:13][C:14](=[O:15])[C:16]2([c:17]3[cH:18][c:19]4[c:20]([cH:21][cH:22]3)[O:23][C:24]([F:25])([F:26])[O:27]4)[CH2:28][CH2:29]2)[cH:30][cH:31][c:32]1[CH3:33]>CCOC(C)=O.COCCOC.O=C(O)O.[Na+].[Na+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][O:2][c:3]1[n:4][cH:5][c:6]([CH3:7])[cH:8][c:9]1-[c:10]1[n:11][c:12]([NH:13][C:14](=[O:15])[C:16]2([c:17]3[cH:18][c:19]4[c:20]([cH:21][cH:22]3)[O:23][C:24]([F:25])([F:26])[O:27]4)[CH2:28][CH2:29]2)[cH:30][cH:31][c:32]1[CH3:33]\"}",
"molecule": {
"id": "qyg7lq5yyhazs1xdl9rsqy6y",
"inchikey": "BPJQBRNQTRLMIK-UHFFFAOYSA-N",
"smiles": "COc1ncc(C)cc1-c1nc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)ccc1C"
},
"children": [
{
"id": "cmisbzwv200p1zfddlcpiw6dk",
"routeId": "cmisbzwv100oyzfddggabom6r",
"moleculeId": "pgoda3s85mirbjsm535mhsx4",
"parentId": "cmisbzwv200p0zfddcowawefm",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150166516A1;0445;1705696\",\"rsmi\":\"Br[c:9]1[c:3]([O:2][CH3:1])[n:4][cH:5][c:6]([CH3:7])[cH:8]1.CC1(C)OB([B:10]2[O:11][C:12]([CH3:13])([CH3:14])[C:15]([CH3:16])([CH3:17])[O:18]2)OC1(C)C>CC(=O)O.Cl[Pd]Cl.[Fe+2].[K+]>[CH3:1][O:2][c:3]1[n:4][cH:5][c:6]([CH3:7])[cH:8][c:9]1[B:10]1[O:11][C:12]([CH3:13])([CH3:14])[C:15]([CH3:16])([CH3:17])[O:18]1\"}",
"molecule": {
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"inchikey": "BMIBJCFFZPYJHF-UHFFFAOYSA-N",
"smiles": "COc1ncc(C)cc1B1OC(C)(C)C(C)(C)O1"
},
"children": [
{
"id": "cmisbzwv200p3zfddoapb1fou",
"routeId": "cmisbzwv100oyzfddggabom6r",
"moleculeId": "i3n48q7plwaq0oz9th5dsywf",
"parentId": "cmisbzwv200p1zfddlcpiw6dk",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "IPWKHHSGDUIRAH-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C"
},
"children": []
},
{
"id": "cmisbzwv300p4zfddmcbjm2yd",
"routeId": "cmisbzwv100oyzfddggabom6r",
"moleculeId": "ziivgudx1igtudr9a4q4spl1",
"parentId": "cmisbzwv200p1zfddlcpiw6dk",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150166516A1;0444;1705695\",\"rsmi\":\"I[CH3:1].[OH:2][c:3]1[n:4][cH:5][c:6]([CH3:7])[cH:8][c:9]1[Br:10]>ClCCl.O=C(O)O.[Ag+2]>[CH3:1][O:2][c:3]1[n:4][cH:5][c:6]([CH3:7])[cH:8][c:9]1[Br:10]\"}",
"molecule": {
"id": "ziivgudx1igtudr9a4q4spl1",
"inchikey": "NDKLQBZACYGWAZ-UHFFFAOYSA-N",
"smiles": "COc1ncc(C)cc1Br"
},
"children": [
{
"id": "cmisbzwv300p7zfddsx2vdy5p",
"routeId": "cmisbzwv100oyzfddggabom6r",
"moleculeId": "qfctl7qc4jcrfmkz2e4estin",
"parentId": "cmisbzwv300p4zfddmcbjm2yd",
"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
"children": []
},
{
"id": "cmisbzwv300p8zfdd9u3oonub",
"routeId": "cmisbzwv100oyzfddggabom6r",
"moleculeId": "g1iiarpmplgwp4nu71auos99",
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"molecule": {
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"inchikey": "KHBRMXVUQOVORD-UHFFFAOYSA-N",
"smiles": "Cc1c[nH]c(=O)c(Br)c1"
},
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}
]
}
]
},
{
"id": "cmisbzwv200p2zfddslm8koy1",
"routeId": "cmisbzwv100oyzfddggabom6r",
"moleculeId": "se7clwr0isj7c13l79y2c094",
"parentId": "cmisbzwv200p0zfddcowawefm",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150166516A1;0421;1705685\",\"rsmi\":\"Cl[C:8](=[O:9])[C:10]1([c:11]2[cH:12][c:13]3[c:14]([cH:15][cH:16]2)[O:17][C:18]([F:19])([F:20])[O:21]3)[CH2:22][CH2:23]1.[CH3:1][c:2]1[c:3]([Cl:4])[n:5][c:6]([NH2:7])[cH:24][cH:25]1>CCN(CC)CC.ClCCl>[CH3:1][c:2]1[c:3]([Cl:4])[n:5][c:6]([NH:7][C:8](=[O:9])[C:10]2([c:11]3[cH:12][c:13]4[c:14]([cH:15][cH:16]3)[O:17][C:18]([F:19])([F:20])[O:21]4)[CH2:22][CH2:23]2)[cH:24][cH:25]1\"}",
"molecule": {
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"inchikey": "LDGZMPDLIYSAFD-UHFFFAOYSA-N",
"smiles": "Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1Cl"
},
"children": [
{
"id": "cmisbzwv300p5zfddckxlcgjd",
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"molecule": {
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"smiles": "Cc1ccc(N)nc1Cl"
},
"children": []
},
{
"id": "cmisbzwv300p6zfdd50t6llcv",
"routeId": "cmisbzwv100oyzfddggabom6r",
"moleculeId": "nxs5273sg2ads85b35laayx1",
"parentId": "cmisbzwv200p2zfddslm8koy1",
"isLeaf": false,
"reactionHash": null,
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"metadata": "{\"ID\":\"US20150166516A1;0420;1705684\",\"rsmi\":\"O=S(Cl)[Cl:3].O[C:2](=[O:1])[C:4]1([c:5]2[cH:6][c:7]3[c:8]([cH:9][cH:10]2)[O:11][C:12]([F:13])([F:14])[O:15]3)[CH2:16][CH2:17]1>CN(C)C=O>[O:1]=[C:2]([Cl:3])[C:4]1([c:5]2[cH:6][c:7]3[c:8]([cH:9][cH:10]2)[O:11][C:12]([F:13])([F:14])[O:15]3)[CH2:16][CH2:17]1\"}",
"molecule": {
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"smiles": "O=C(Cl)C1(c2ccc3c(c2)OC(F)(F)O3)CC1"
},
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{
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{
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"molecule": {
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"smiles": "O=S(Cl)Cl"
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}
]
}
]
}
]
}
]
}
}