Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)c1sc(N2CC[C@H](NC(=O)c3nc(Cl)c(CC)[nH]3)[C@H](N(C)C)C2)nc1C
InChiKey
PESTZLKDIJPHMB-UONOGXRCSA-N
Route Content Hash
e35f7f2cdca62f4cf506e0069d2f5068878798cb7a681f4cf19d2f513cf58dd2
Route Signature
4452f943086a34fa559ca2ebcc498ab44c85df37dc303e95d72cb65080d5a893
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": "cmisbzwxw00zuzfdd5uc6qvjm",
"signature": "4452f943086a34fa559ca2ebcc498ab44c85df37dc303e95d72cb65080d5a893",
"contentHash": "e35f7f2cdca62f4cf506e0069d2f5068878798cb7a681f4cf19d2f513cf58dd2",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisbzwxw00ztzfdd5o9kgu0j",
"benchmarkSetId": "cmisbzwn80000zfdd10l1xe0k",
"targetId": "n5-01338",
"moleculeId": "qeo7h93ohvoh1wkctcfwneed",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "qeo7h93ohvoh1wkctcfwneed",
"inchikey": "PESTZLKDIJPHMB-UONOGXRCSA-N",
"smiles": "CCOC(=O)c1sc(N2CC[C@H](NC(=O)c3nc(Cl)c(CC)[nH]3)[C@H](N(C)C)C2)nc1C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzwxx00zvzfddkuzjvoid",
"routeId": "cmisbzwxw00zuzfdd5uc6qvjm",
"moleculeId": "qeo7h93ohvoh1wkctcfwneed",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140073622A1;2062;1500321\",\"rsmi\":\"Br[c:10]1[n:9][c:7]([CH3:8])[c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[s:31]1.CC(C)(C)OC(=O)[N:11]1[CH2:12][CH2:13][C@H:14]([NH:15][C:16](=[O:17])[c:18]2[n:19][c:20]([Cl:21])[c:22]([CH2:23][CH3:24])[nH:25]2)[C@H:26]([N:27]([CH3:28])[CH3:29])[CH2:30]1>C1COCCO1.Cl.O=C(O)O.[Na+].[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([CH3:8])[n:9][c:10]([N:11]2[CH2:12][CH2:13][C@H:14]([NH:15][C:16](=[O:17])[c:18]3[n:19][c:20]([Cl:21])[c:22]([CH2:23][CH3:24])[nH:25]3)[C@H:26]([N:27]([CH3:28])[CH3:29])[CH2:30]2)[s:31]1\"}",
"molecule": {
"id": "qeo7h93ohvoh1wkctcfwneed",
"inchikey": "PESTZLKDIJPHMB-UONOGXRCSA-N",
"smiles": "CCOC(=O)c1sc(N2CC[C@H](NC(=O)c3nc(Cl)c(CC)[nH]3)[C@H](N(C)C)C2)nc1C"
},
"children": [
{
"id": "cmisbzwxx00zwzfdd0gmgs5yu",
"routeId": "cmisbzwxw00zuzfdd5uc6qvjm",
"moleculeId": "s48doxk7tih3u740ijk7r0qs",
"parentId": "cmisbzwxx00zvzfddkuzjvoid",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "s48doxk7tih3u740ijk7r0qs",
"inchikey": "CFBIOWPDDZPIDP-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1sc(Br)nc1C"
},
"children": []
},
{
"id": "cmisbzwxx00zxzfdd656zbzid",
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"moleculeId": "ugp0skcz8hlgsppgun5wmx13",
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140073622A1;2059;1500320\",\"rsmi\":\"O[C:8]([c:7]1[n:6][c:4]([Cl:5])[c:3]([CH2:2][CH3:1])[nH:27]1)=[O:9].[NH2:10][C@H:11]1[CH2:12][CH2:13][N:14]([C:15](=[O:16])[O:17][C:18]([CH3:19])([CH3:20])[CH3:21])[CH2:22][C@H:23]1[N:24]([CH3:25])[CH3:26]>CCN(CC)CC.CCN=C=NCCCN(C)C.Cl.O.On1nnc2ccccc21>[CH3:1][CH2:2][c:3]1[c:4]([Cl:5])[n:6][c:7]([C:8](=[O:9])[NH:10][C@H:11]2[CH2:12][CH2:13][N:14]([C:15](=[O:16])[O:17][C:18]([CH3:19])([CH3:20])[CH3:21])[CH2:22][C@H:23]2[N:24]([CH3:25])[CH3:26])[nH:27]1\"}",
"molecule": {
"id": "ugp0skcz8hlgsppgun5wmx13",
"inchikey": "FZRBSAWKWBWSSX-QWHCGFSZSA-N",
"smiles": "CCc1[nH]c(C(=O)N[C@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2N(C)C)nc1Cl"
},
"children": [
{
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"moleculeId": "nof872nyrl4f7v1yvws5trqq",
"parentId": "cmisbzwxx00zxzfdd656zbzid",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140073622A1;0254;1499906\",\"rsmi\":\"CC[O:10][C:8]([c:7]1[n:6][c:4]([Cl:5])[c:3]([CH2:2][CH3:1])[nH:11]1)=[O:9]>CO.ClCCl.[Li+].O>[CH3:1][CH2:2][c:3]1[c:4]([Cl:5])[n:6][c:7]([C:8](=[O:9])[OH:10])[nH:11]1\"}",
"molecule": {
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"inchikey": "WBRFPIVOPOBICF-UHFFFAOYSA-N",
"smiles": "CCc1[nH]c(C(=O)O)nc1Cl"
},
"children": [
{
"id": "cmisbzwxy0100zfddm0aibl45",
"routeId": "cmisbzwxw00zuzfdd5uc6qvjm",
"moleculeId": "apvhjlay4957nzbealpks176",
"parentId": "cmisbzwxx00zyzfddv8fxr6yt",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140073622A1;0252;1499905\",\"rsmi\":\"O=C1CCC(=O)N1[Cl:9].[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][cH:8][c:10]([CH2:11][CH3:12])[nH:13]1>ClC(Cl)Cl.O=C(O)O.[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][c:8]([Cl:9])[c:10]([CH2:11][CH3:12])[nH:13]1\"}",
"molecule": {
"id": "apvhjlay4957nzbealpks176",
"inchikey": "KNQZWWOAZXSMTG-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1nc(Cl)c(CC)[nH]1"
},
"children": [
{
"id": "cmisbzwxy0102zfddl5asnkij",
"routeId": "cmisbzwxw00zuzfdd5uc6qvjm",
"moleculeId": "tjclwbbb1r264wtq70rzzmal",
"parentId": "cmisbzwxy0100zfddm0aibl45",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "tjclwbbb1r264wtq70rzzmal",
"inchikey": "QFBQZDDWPFZPSS-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1ncc(CC)[nH]1"
},
"children": []
},
{
"id": "cmisbzwxy0103zfddnifcdydd",
"routeId": "cmisbzwxw00zuzfdd5uc6qvjm",
"moleculeId": "vox5yuq59rybvkh246qo7jdj",
"parentId": "cmisbzwxy0100zfddm0aibl45",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "JRNVZBWKYDBUCA-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Cl"
},
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}
]
}
]
},
{
"id": "cmisbzwxx00zzzfddury93i2q",
"routeId": "cmisbzwxw00zuzfdd5uc6qvjm",
"moleculeId": "b0zxbmt3a1sxre9rl5s1ftlw",
"parentId": "cmisbzwxx00zxzfdd656zbzid",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140073622A1;2056;1500319\",\"rsmi\":\"O=C(OCc1ccccc1)[NH:17][C@@H:16]1[C@H:4]([N:2]([CH3:1])[CH3:3])[CH2:5][N:6]([C:7](=[O:8])[O:9][C:10]([CH3:11])([CH3:12])[CH3:13])[CH2:14][CH2:15]1>CO.[H][H].O.O.[Pd+2]>[CH3:1][N:2]([CH3:3])[C@@H:4]1[CH2:5][N:6]([C:7](=[O:8])[O:9][C:10]([CH3:11])([CH3:12])[CH3:13])[CH2:14][CH2:15][C@@H:16]1[NH2:17]\"}",
"molecule": {
"id": "b0zxbmt3a1sxre9rl5s1ftlw",
"inchikey": "FABGLFBEEVHDHN-VHSXEESVSA-N",
"smiles": "CN(C)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1N"
},
"children": [
{
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"metadata": "{\"ID\":\"US20140073622A1;2053;1500318\",\"rsmi\":\"O=[CH2:1].O[CH3:3].[NH2:2][C@@H:4]1[CH2:5][N:6]([C:7](=[O:8])[O:9][C:10]([CH3:11])([CH3:12])[CH3:13])[CH2:14][CH2:15][C@@H:16]1[NH:17][C:18](=[O:19])[O:20][CH2:21][c:22]1[cH:23][cH:24][cH:25][cH:26][cH:27]1>C1CCOC1.CC(=O)O.BC#N.[Na+]>[CH3:1][N:2]([CH3:3])[C@@H:4]1[CH2:5][N:6]([C:7](=[O:8])[O:9][C:10]([CH3:11])([CH3:12])[CH3:13])[CH2:14][CH2:15][C@@H:16]1[NH:17][C:18](=[O:19])[O:20][CH2:21][c:22]1[cH:23][cH:24][cH:25][cH:26][cH:27]1\"}",
"molecule": {
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},
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{
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{
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]
}
]
}
]
}
}