Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
NC(=O)/C=C/c1ccc(C(=C2CCCCCC2)c2ccc(O)cc2)cc1
InChiKey
YEZMYWLJHQMEKH-CXUHLZMHSA-N
Route Content Hash
d376a43a26e7452b92aa5e7502081e191d0093c69afe5276b3848cc5ebcb92bd
Route Signature
22f35139591904f15b3aba3f4cbb761fe5267fd96a315278f2bfd4a8957a598b
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00q8046y19ddrsnxi3vy",
"signature": "22f35139591904f15b3aba3f4cbb761fe5267fd96a315278f2bfd4a8957a598b",
"contentHash": "d376a43a26e7452b92aa5e7502081e191d0093c69afe5276b3848cc5ebcb92bd",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc00q8046x19ddqrhyu0jb",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-02278",
"moleculeId": "q9y32svba008qrbs4e9srfrd",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "q9y32svba008qrbs4e9srfrd",
"inchikey": "YEZMYWLJHQMEKH-CXUHLZMHSA-N",
"smiles": "NC(=O)/C=C/c1ccc(C(=C2CCCCCC2)c2ccc(O)cc2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00q8046z19ddy6f2z70g",
"routeId": "cmisc00q8046y19ddrsnxi3vy",
"moleculeId": "q9y32svba008qrbs4e9srfrd",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07799828B2;0290;1014828\",\"rsmi\":\"O[C:2](=[O:3])/[CH:4]=[CH:5]/[c:6]1[cH:7][cH:8][c:9]([C:10]([c:11]2[cH:12][cH:13][c:14]([OH:15])[cH:16][cH:17]2)=[C:18]2[CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH2:24]2)[cH:25][cH:26]1.[NH3:1]>CN(C)C=O.Cc1ccccc1.ClCCl.O=C(Cl)C(=O)Cl>[NH2:1][C:2](=[O:3])/[CH:4]=[CH:5]/[c:6]1[cH:7][cH:8][c:9]([C:10]([c:11]2[cH:12][cH:13][c:14]([OH:15])[cH:16][cH:17]2)=[C:18]2[CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH2:24]2)[cH:25][cH:26]1\"}",
"molecule": {
"id": "q9y32svba008qrbs4e9srfrd",
"inchikey": "YEZMYWLJHQMEKH-CXUHLZMHSA-N",
"smiles": "NC(=O)/C=C/c1ccc(C(=C2CCCCCC2)c2ccc(O)cc2)cc1"
},
"children": [
{
"id": "cmisc00q9047019dd1ea3r6uy",
"routeId": "cmisc00q8046y19ddrsnxi3vy",
"moleculeId": "f8e2zb4tye7yqtxjpdjfu06c",
"parentId": "cmisc00q8046z19ddy6f2z70g",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "f8e2zb4tye7yqtxjpdjfu06c",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"children": []
},
{
"id": "cmisc00q9047119ddaeo782jj",
"routeId": "cmisc00q8046y19ddrsnxi3vy",
"moleculeId": "n1y8pqll6aprm6j8t34fqmpd",
"parentId": "cmisc00q8046z19ddy6f2z70g",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07799828B2;0286;1014826\",\"rsmi\":\"CC(C)(C)[O:3][C:2](=[O:1])/[CH:4]=[CH:5]/[c:6]1[cH:7][cH:8][c:9]([C:10]([c:11]2[cH:12][cH:13][c:14]([OH:15])[cH:16][cH:17]2)=[C:18]2[CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH2:24]2)[cH:25][cH:26]1>ClCCl.O=C(O)C(F)(F)F>[O:1]=[C:2]([OH:3])/[CH:4]=[CH:5]/[c:6]1[cH:7][cH:8][c:9]([C:10]([c:11]2[cH:12][cH:13][c:14]([OH:15])[cH:16][cH:17]2)=[C:18]2[CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH2:24]2)[cH:25][cH:26]1\"}",
"molecule": {
"id": "n1y8pqll6aprm6j8t34fqmpd",
"inchikey": "FIXMRJCBRFHJKY-CXUHLZMHSA-N",
"smiles": "O=C(O)/C=C/c1ccc(C(=C2CCCCCC2)c2ccc(O)cc2)cc1"
},
"children": [
{
"id": "cmisc00q9047219ddvlf1houc",
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"moleculeId": "mzdjckuyokd1ffgnaw6oxquc",
"parentId": "cmisc00q9047119ddaeo782jj",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07799828B2;0285;1014825\",\"rsmi\":\"Br[c:10]1[cH:11][cH:12][c:13]([C:14]([c:15]2[cH:16][cH:17][c:18]([OH:19])[cH:20][cH:21]2)=[C:22]2[CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][CH2:28]2)[cH:29][cH:30]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[CH:8]=[CH2:9]>CC#N.CC(=O)O.CC(=O)O.CCN(CC)CC.CCOC(C)=O.Cc1ccccc1P(c1ccccc1C)c1ccccc1C.O.[Pd+2]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])/[CH:8]=[CH:9]/[c:10]1[cH:11][cH:12][c:13]([C:14]([c:15]2[cH:16][cH:17][c:18]([OH:19])[cH:20][cH:21]2)=[C:22]2[CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][CH2:28]2)[cH:29][cH:30]1\"}",
"molecule": {
"id": "mzdjckuyokd1ffgnaw6oxquc",
"inchikey": "BRVFDZFIHAJURA-XDHOZWIPSA-N",
"smiles": "CC(C)(C)OC(=O)/C=C/c1ccc(C(=C2CCCCCC2)c2ccc(O)cc2)cc1"
},
"children": [
{
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"moleculeId": "uy142cgn1zwmuwe8pmuqyfmj",
"parentId": "cmisc00q9047219ddvlf1houc",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "uy142cgn1zwmuwe8pmuqyfmj",
"inchikey": "ISXSCDLOGDJUNJ-UHFFFAOYSA-N",
"smiles": "C=CC(=O)OC(C)(C)C"
},
"children": []
},
{
"id": "cmisc00q9047419ddl6ulzqu1",
"routeId": "cmisc00q8046y19ddrsnxi3vy",
"moleculeId": "ynh2u5bf2jvwyn26asmcs2tl",
"parentId": "cmisc00q9047219ddvlf1houc",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07799828B2;0284;1014824\",\"rsmi\":\"O=[C:14]1[CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:20]1.O=[C:6]([c:5]1[cH:4][cH:3][c:2]([OH:1])[cH:22][cH:21]1)[c:7]1[cH:8][cH:9][c:10]([Br:11])[cH:12][cH:13]1>C1CCOC1.Cl[Ti](Cl)(Cl)Cl.[Zn]>[OH:1][c:2]1[cH:3][cH:4][c:5]([C:6]([c:7]2[cH:8][cH:9][c:10]([Br:11])[cH:12][cH:13]2)=[C:14]2[CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:20]2)[cH:21][cH:22]1\"}",
"molecule": {
"id": "ynh2u5bf2jvwyn26asmcs2tl",
"inchikey": "BOVKWNXSOADTJJ-UHFFFAOYSA-N",
"smiles": "Oc1ccc(C(=C2CCCCCC2)c2ccc(Br)cc2)cc1"
},
"children": [
{
"id": "cmisc00q9047519dd87oluteu",
"routeId": "cmisc00q8046y19ddrsnxi3vy",
"moleculeId": "or8g4aikijgzivmtl7qp9ozi",
"parentId": "cmisc00q9047419ddl6ulzqu1",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07799828B2;0275;1014817\",\"rsmi\":\"C[O:7][c:6]1[cH:5][cH:4][c:3]([C:2](=[O:1])[c:10]2[cH:11][cH:12][c:13]([Br:14])[cH:15][cH:16]2)[cH:9][cH:8]1>Cc1ccccc1.Cl.N#N.[Al+3].Cl.Cl.Cl>[O:1]=[C:2]([c:3]1[cH:4][cH:5][c:6]([OH:7])[cH:8][cH:9]1)[c:10]1[cH:11][cH:12][c:13]([Br:14])[cH:15][cH:16]1\"}",
"molecule": {
"id": "or8g4aikijgzivmtl7qp9ozi",
"inchikey": "GCSYLFJQFPSOBR-UHFFFAOYSA-N",
"smiles": "O=C(c1ccc(O)cc1)c1ccc(Br)cc1"
},
"children": [
{
"id": "cmisc00q9047719dd0l704r4a",
"routeId": "cmisc00q8046y19ddrsnxi3vy",
"moleculeId": "mdzllrad0292efwd7q3muk2o",
"parentId": "cmisc00q9047519dd87oluteu",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07799828B2;0274;1014816\",\"rsmi\":\"Cl[C:7](=[O:8])[c:9]1[cH:10][cH:11][c:12]([Br:13])[cH:14][cH:15]1.[CH3:1][O:2][c:3]1[cH:4][cH:5][cH:6][cH:16][cH:17]1>Cl.ClCCl.[Al+3].Cl.Cl.Cl>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([C:7](=[O:8])[c:9]2[cH:10][cH:11][c:12]([Br:13])[cH:14][cH:15]2)[cH:16][cH:17]1\"}",
"molecule": {
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"inchikey": "VFMPCNWWYIQPCN-UHFFFAOYSA-N",
"smiles": "COc1ccc(C(=O)c2ccc(Br)cc2)cc1"
},
"children": [
{
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"molecule": {
"id": "rulk843rv2jjr6mug5kzc0jn",
"inchikey": "RDOXTESZEPMUJZ-UHFFFAOYSA-N",
"smiles": "COc1ccccc1"
},
"children": []
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{
"id": "cmisc00qa047919ddzyurrqq9",
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"molecule": {
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"smiles": "O=C(Cl)c1ccc(Br)cc1"
},
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}
]
}
]
},
{
"id": "cmisc00q9047619ddmabn66sk",
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"molecule": {
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"smiles": "O=C1CCCCCC1"
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}
]
}
]
}
]
}
]
}
}