Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(=O)c1cc(O)cc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)c1
InChiKey
QAFUFXGXQHVOFN-UHFFFAOYSA-N
Route Content Hash
2a204d9e42eb1dd9ad1b9bc163b5a5a0fee37a1a25f2d40155e100066ac16fe2
Route Signature
50c79da476a162f249dfe512134e7988929dd90bf02e9b6fbdab658c93bef0f7
Synthesis route with 3 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07ut016w5iddnf5r400x",
"signature": "50c79da476a162f249dfe512134e7988929dd90bf02e9b6fbdab658c93bef0f7",
"contentHash": "2a204d9e42eb1dd9ad1b9bc163b5a5a0fee37a1a25f2d40155e100066ac16fe2",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07ut016v5idd9xvo0mjf",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-03369",
"moleculeId": "zgs0l7wolvokzeypovcszmyn",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "zgs0l7wolvokzeypovcszmyn",
"inchikey": "QAFUFXGXQHVOFN-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(O)cc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07ut016x5iddi2ce0rp2",
"routeId": "cmisc07ut016w5iddnf5r400x",
"moleculeId": "zgs0l7wolvokzeypovcszmyn",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150065500A1;0608;1660172\",\"rsmi\":\"CC1(C)OB([c:7]2[cH:6][c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:35][c:33]([OH:34])[cH:32]2)OC1(C)C.Cl[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]>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](=[O:4])[c:5]1[cH: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][c:33]([OH:34])[cH:35]1\"}",
"molecule": {
"id": "zgs0l7wolvokzeypovcszmyn",
"inchikey": "QAFUFXGXQHVOFN-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(O)cc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)c1"
},
"children": [
{
"id": "cmisc07ut016y5iddyi8zo85z",
"routeId": "cmisc07ut016w5iddnf5r400x",
"moleculeId": "hp1eywryit57vcnvq18k8afh",
"parentId": "cmisc07ut016x5iddi2ce0rp2",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150065500A1;0532;1660139\",\"rsmi\":\"Br[c:10]1[cH:9][c:7]([OH:8])[cH:6][c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:20]1.CC1(C)OB([B:11]2[O:12][C:13]([CH3:14])([CH3:15])[C:16]([CH3:17])([CH3:18])[O:19]2)OC1(C)C>CC(=O)O.CN(C)C=O.Cl[Pd]Cl.[Fe+2].[K+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([OH:8])[cH:9][c:10]([B:11]2[O:12][C:13]([CH3:14])([CH3:15])[C:16]([CH3:17])([CH3:18])[O:19]2)[cH:20]1\"}",
"molecule": {
"id": "hp1eywryit57vcnvq18k8afh",
"inchikey": "CXTSTJMTRHANCB-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(O)cc(B2OC(C)(C)C(C)(C)O2)c1"
},
"children": [
{
"id": "cmisc07ut01705iddzmi02yu9",
"routeId": "cmisc07ut016w5iddnf5r400x",
"moleculeId": "i3n48q7plwaq0oz9th5dsywf",
"parentId": "cmisc07ut016y5iddyi8zo85z",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "i3n48q7plwaq0oz9th5dsywf",
"inchikey": "IPWKHHSGDUIRAH-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C"
},
"children": []
},
{
"id": "cmisc07uu01715iddjhmpk8tz",
"routeId": "cmisc07ut016w5iddnf5r400x",
"moleculeId": "iqfk5oybimdb46fhixv1o7yc",
"parentId": "cmisc07ut016y5iddyi8zo85z",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150065500A1;0497;1660122\",\"rsmi\":\"O[C:3](=[O:4])[c:5]1[cH:6][c:7]([Br:8])[cH:9][c:10]([OH:11])[cH:12]1.[CH3:1][OH:2]>Cc1ccc(S(=O)(=O)O)cc1.O=C(O)O.[Na+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([Br:8])[cH:9][c:10]([OH:11])[cH:12]1\"}",
"molecule": {
"id": "iqfk5oybimdb46fhixv1o7yc",
"inchikey": "KRTBWIIGEJIUSA-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(O)cc(Br)c1"
},
"children": [
{
"id": "cmisc07uu01745iddbivj65h5",
"routeId": "cmisc07ut016w5iddnf5r400x",
"moleculeId": "y790ioi31weqeg9ahm6kojx2",
"parentId": "cmisc07uu01715iddjhmpk8tz",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "y790ioi31weqeg9ahm6kojx2",
"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
"children": []
},
{
"id": "cmisc07uu01755iddk5ovw4tr",
"routeId": "cmisc07ut016w5iddnf5r400x",
"moleculeId": "ce9j899f458rmsv40b7i56hp",
"parentId": "cmisc07uu01715iddjhmpk8tz",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ce9j899f458rmsv40b7i56hp",
"inchikey": "WGIBEMRBLBGETQ-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cc(O)cc(Br)c1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc07ut016z5idd7n4u9uka",
"routeId": "cmisc07ut016w5iddnf5r400x",
"moleculeId": "se7clwr0isj7c13l79y2c094",
"parentId": "cmisc07ut016x5iddi2ce0rp2",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150065500A1;0475;1660107\",\"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": {
"id": "se7clwr0isj7c13l79y2c094",
"inchikey": "LDGZMPDLIYSAFD-UHFFFAOYSA-N",
"smiles": "Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1Cl"
},
"children": [
{
"id": "cmisc07uu01725idd9qmzxu07",
"routeId": "cmisc07ut016w5iddnf5r400x",
"moleculeId": "y0u7d1dryh6rl3hcpcgpo7zt",
"parentId": "cmisc07ut016z5idd7n4u9uka",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "y0u7d1dryh6rl3hcpcgpo7zt",
"inchikey": "KPZRCZMNXPBHEH-UHFFFAOYSA-N",
"smiles": "Cc1ccc(N)nc1Cl"
},
"children": []
},
{
"id": "cmisc07uu01735iddnfy504ol",
"routeId": "cmisc07ut016w5iddnf5r400x",
"moleculeId": "nxs5273sg2ads85b35laayx1",
"parentId": "cmisc07ut016z5idd7n4u9uka",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150065500A1;0469;1660104\",\"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": {
"id": "nxs5273sg2ads85b35laayx1",
"inchikey": "FVNYSBKXILOVTD-UHFFFAOYSA-N",
"smiles": "O=C(Cl)C1(c2ccc3c(c2)OC(F)(F)O3)CC1"
},
"children": [
{
"id": "cmisc07uu01765idd94rqf3oh",
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"moleculeId": "rb70wol4embjob10f6r0tbsa",
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"molecule": {
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"smiles": "O=C(O)C1(c2ccc3c(c2)OC(F)(F)O3)CC1"
},
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},
{
"id": "cmisc07uu01775idd3d377ren",
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"molecule": {
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"smiles": "O=S(Cl)Cl"
},
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}
]
}
]
}
]
}
}