Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCN(CC)CCNC(=O)c1cc(C)c(C=C2C(=O)Nc3cccc(-c4ccc(Cl)cc4)c32)[nH]1
InChiKey
GLOSOHQUVRBAKU-UHFFFAOYSA-N
Route Content Hash
abbbb18bdf9eab1b578f4dc46f7772d886e4fb8e7d2ddeb1b608c55fa3d6e199
Route Signature
ccdb243ad080f8f7711218a261e14721aa89c6bd88294a0f9b5ad4eacbdbe24a
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": "cmisbzwvi00r9zfdd4uy7yo6k",
"signature": "ccdb243ad080f8f7711218a261e14721aa89c6bd88294a0f9b5ad4eacbdbe24a",
"contentHash": "abbbb18bdf9eab1b578f4dc46f7772d886e4fb8e7d2ddeb1b608c55fa3d6e199",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc0fv300z6boddy67m210l",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-00343",
"moleculeId": "p6q76p4z6wxp5oqtgqsqc3hw",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "p6q76p4z6wxp5oqtgqsqc3hw",
"inchikey": "GLOSOHQUVRBAKU-UHFFFAOYSA-N",
"smiles": "CCN(CC)CCNC(=O)c1cc(C)c(C=C2C(=O)Nc3cccc(-c4ccc(Cl)cc4)c32)[nH]1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzwvj00razfddrwt03upb",
"routeId": "cmisbzwvi00r9zfdd4uy7yo6k",
"moleculeId": "p6q76p4z6wxp5oqtgqsqc3hw",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040157909A1;0928;181193\",\"rsmi\":\"O=[CH:16][c:15]1[c:13]([CH3:14])[cH:12][c:11]([C:9]([NH:8][CH2:7][CH2:6][N:3]([CH2:2][CH3:1])[CH2:4][CH3:5])=[O:10])[nH:34]1.[CH2:17]1[C:18](=[O:19])[NH:20][c:21]2[cH:22][cH:23][cH:24][c:25](-[c:26]3[cH:27][cH:28][c:29]([Cl:30])[cH:31][cH:32]3)[c:33]21>C1CCNCC1.CCO>[CH3:1][CH2:2][N:3]([CH2:4][CH3:5])[CH2:6][CH2:7][NH:8][C:9](=[O:10])[c:11]1[cH:12][c:13]([CH3:14])[c:15]([CH:16]=[C:17]2[C:18](=[O:19])[NH:20][c:21]3[cH:22][cH:23][cH:24][c:25](-[c:26]4[cH:27][cH:28][c:29]([Cl:30])[cH:31][cH:32]4)[c:33]32)[nH:34]1\"}",
"molecule": {
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"inchikey": "GLOSOHQUVRBAKU-UHFFFAOYSA-N",
"smiles": "CCN(CC)CCNC(=O)c1cc(C)c(C=C2C(=O)Nc3cccc(-c4ccc(Cl)cc4)c32)[nH]1"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
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"metadata": "{\"ID\":\"US20040157909A1;0529;181098\",\"rsmi\":\"O[C:9](=[O:10])[c:11]1[cH:12][c:13]([CH3:14])[c:15]([CH:16]=[O:17])[nH:18]1.[CH3:1][CH2:2][N:3]([CH2:4][CH3:5])[CH2:6][CH2:7][NH2:8]>CN(C)C=O.CN(C)CCCN=C=N.Cl.On1nnc2ccccc21>[CH3:1][CH2:2][N:3]([CH2:4][CH3:5])[CH2:6][CH2:7][NH:8][C:9](=[O:10])[c:11]1[cH:12][c:13]([CH3:14])[c:15]([CH:16]=[O:17])[nH:18]1\"}",
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"inchikey": "TYWPZTNLGFVYBD-UHFFFAOYSA-N",
"smiles": "CCN(CC)CCNC(=O)c1cc(C)c(C=O)[nH]1"
},
"children": [
{
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"molecule": {
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},
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},
{
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"metadata": "{\"ID\":\"US20040157909A1;0525;181097\",\"rsmi\":\"CC[O:10][C:8]([c:7]1[nH:6][c:3]([CH:4]=[O:5])[c:2]([CH3:1])[cH:11]1)=[O:9]>CCO.O.[K+].O>[CH3:1][c:2]1[c:3]([CH:4]=[O:5])[nH:6][c:7]([C:8](=[O:9])[OH:10])[cH:11]1\"}",
"molecule": {
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},
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{
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"metadata": "{\"ID\":\"US20040157909A1;0521;181096\",\"rsmi\":\"CN(C)[CH:11]=[O:12].[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][c:8]([CH3:9])[cH:10][nH:13]1>O.O=P(Cl)(Cl)Cl.[Na+].O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][c:8]([CH3:9])[c:10]([CH:11]=[O:12])[nH:13]1\"}",
"molecule": {
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"isLeaf": true,
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"molecule": {
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"smiles": "CCOC(=O)c1cc(C)c[nH]1"
},
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},
{
"id": "cmisbzwvk00rlzfdd9d1tge27",
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"moleculeId": "hw2999rtnway9imoo75xramw",
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"isLeaf": true,
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"molecule": {
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},
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}
]
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]
}
]
},
{
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"metadata": "{\"ID\":\"US20040157909A1;0359;181058\",\"rsmi\":\"CC[OH:1].[cH:2]1[cH:3][c:4]2[c:5](-[c:6]3[cH:7][cH:8][c:9]([Cl:10])[cH:11][cH:12]3)[cH:13][cH:14][cH:15][c:16]2[nH:17]1>CC(=O)O.CC(=O)O.CC(C)(C)O.Br.Br.Br.[Zn].c1ccncc1.c1ccncc1.c1ccncc1>[O:1]=[C:2]1[CH2:3][c:4]2[c:5](-[c:6]3[cH:7][cH:8][c:9]([Cl:10])[cH:11][cH:12]3)[cH:13][cH:14][cH:15][c:16]2[NH:17]1\"}",
"molecule": {
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"inchikey": "LVSISMOXMMDULK-UHFFFAOYSA-N",
"smiles": "O=C1Cc2c(cccc2-c2ccc(Cl)cc2)N1"
},
"children": [
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{
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"metadata": "{\"ID\":\"US20040157909A1;0271;181030\",\"rsmi\":\"Br[c:5]1[cH:4][cH:3][c:2]([Cl:1])[cH:16][cH:15]1.CC1(C)OB([c:6]2[c:7]3[cH:8][cH:9][nH:10][c:11]3[cH:12][cH:13][cH:14]2)OC1(C)C>C1CCOC1.CCOC(C)=O.[Na+].O.[Pd]>[Cl:1][c:2]1[cH:3][cH:4][c:5](-[c:6]2[c:7]3[cH:8][cH:9][nH:10][c:11]3[cH:12][cH:13][cH:14]2)[cH:15][cH:16]1\"}",
"molecule": {
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},
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]
}
]
}
}