Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=CCc1c(Cl)ccc(NCC(F)(F)c2ccc(F)c3ccccc23)c1F
InChiKey
BJRXXFPSPBHKSF-UHFFFAOYSA-N
Route Signature
29c3cdf723e140de01f69e01d86312f263b9b3aec2f6027b9f28170da4b8a762
Synthesis route with 7 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_ad9b290239a03f140cdd31fe",
"signature": "29c3cdf723e140de01f69e01d86312f263b9b3aec2f6027b9f28170da4b8a762",
"contentHash": "afaa8444c36503e948e784cf9f3760a9492e2eca8c7f68d4d226afdd5863f656",
"length": 7,
"isConvergent": false
},
"target": {
"id": "sa_dd9053e832786697dc06a053",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-00704",
"moleculeId": "sa_369830bdc933e5bb6edd7a1d",
"smiles": "O=CCc1c(Cl)ccc(NCC(F)(F)c2ccc(F)c3ccccc23)c1F",
"routeLength": 7,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_369830bdc933e5bb6edd7a1d",
"inchikey": "BJRXXFPSPBHKSF-UHFFFAOYSA-N",
"smiles": "O=CCc1c(Cl)ccc(NCC(F)(F)c2ccc(F)c3ccccc23)c1F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "13728",
"routeId": "sa_ad9b290239a03f140cdd31fe",
"moleculeId": "sa_369830bdc933e5bb6edd7a1d",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_369830bdc933e5bb6edd7a1d",
"inchikey": "BJRXXFPSPBHKSF-UHFFFAOYSA-N",
"smiles": "O=CCc1c(Cl)ccc(NCC(F)(F)c2ccc(F)c3ccccc23)c1F"
},
"smiles": "O=CCc1c(Cl)ccc(NCC(F)(F)c2ccc(F)c3ccccc23)c1F",
"reactionStepId": "sa_fe19d081bf1192fb7aeccc96",
"template": null,
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"reactionHash": "90be55aa6ab1342d72528368332d5d9619344bc59a3712e03008ba7a6bd28a0f"
},
"children": [
{
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"moleculeId": "sa_1cc300e4368ee5c7d11ab4cf",
"parentId": "13728",
"isLeaf": false,
"molecule": {
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"inchikey": "BNOZAIVHGBGDDN-UHFFFAOYSA-N",
"smiles": "OCCc1c(Cl)ccc(NCC(F)(F)c2ccc(F)c3ccccc23)c1F"
},
"smiles": "OCCc1c(Cl)ccc(NCC(F)(F)c2ccc(F)c3ccccc23)c1F",
"reactionStepId": "sa_6cd3a9f09bdc891e64337d7f",
"template": null,
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"reactionStep": {
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"reactionHash": "ef38ff1b975058017a8e830cd2c5212c94a219f930e94152f31db7714caa1375"
},
"children": [
{
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"moleculeId": "sa_c580aa87fbf59caae80fdb91",
"parentId": "13729",
"isLeaf": false,
"molecule": {
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"inchikey": "CMPRBOBYFVRBJI-UHFFFAOYSA-N",
"smiles": "O=C(Nc1ccc(Cl)c(CCO)c1F)C(F)(F)c1ccc(F)c2ccccc12"
},
"smiles": "O=C(Nc1ccc(Cl)c(CCO)c1F)C(F)(F)c1ccc(F)c2ccccc12",
"reactionStepId": "sa_923c215a3f7029953bacf321",
"template": null,
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"reactionStep": {
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"reactionHash": "e73cc3b3dcbea66f2323a22d63ec2c439ee63598359166bf6fc361b2f68a7232"
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"children": [
{
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"moleculeId": "sa_2513d22fdb183eeb3bb0372d",
"parentId": "13730",
"isLeaf": false,
"molecule": {
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"inchikey": "IOCBPJJHCXNFAR-UHFFFAOYSA-N",
"smiles": "Nc1ccc(NC(=O)C(F)(F)c2ccc(F)c3ccccc23)c(F)c1CCO"
},
"smiles": "Nc1ccc(NC(=O)C(F)(F)c2ccc(F)c3ccccc23)c(F)c1CCO",
"reactionStepId": "sa_aa46a1eb8723cbfb64dfb104",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20050159457A1;0239;269232\",\"rsmi\":\"CC(=O)[O:6][CH2:5][CH2:4][c:3]1[c:2]([NH2:1])[cH:28][cH:27][c:9]([NH:10][C:11](=[O:12])[C:13]([F:14])([F:15])[c:16]2[cH:17][cH:18][c:19]([F:20])[c:21]3[cH:22][cH:23][cH:24][cH:25][c:26]23)[c:7]1[F:8]>C1CCOC1.CO.O.O=C(O)O.[K+].[K+]>[NH2:1][c:2]1[c:3]([CH2:4][CH2:5][OH:6])[c:7]([F:8])[c:9]([NH:10][C:11](=[O:12])[C:13]([F:14])([F:15])[c:16]2[cH:17][cH:18][c:19]([F:20])[c:21]3[cH:22][cH:23][cH:24][cH:25][c:26]23)[cH:27][cH:28]1\"},\"mapped_reaction_smiles\":\"CC(=O)[O:6][CH2:5][CH2:4][c:3]1[c:2]([NH2:1])[cH:28][cH:27][c:9]([NH:10][C:11](=[O:12])[C:13]([F:14])([F:15])[c:16]2[cH:17][cH:18][c:19]([F:20])[c:21]3[cH:22][cH:23][cH:24][cH:25][c:26]23)[c:7]1[F:8]>C1CCOC1.CO.O.O=C(O)O.[K+].[K+]>[NH2:1][c:2]1[c:3]([CH2:4][CH2:5][OH:6])[c:7]([F:8])[c:9]([NH:10][C:11](=[O:12])[C:13]([F:14])([F:15])[c:16]2[cH:17][cH:18][c:19]([F:20])[c:21]3[cH:22][cH:23][cH:24][cH:25][c:26]23)[cH:27][cH:28]1\"}",
"reactionStep": {
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"reactionHash": "c106c11da815083f8fbb8843b764974d90c29e1d4ce6d64307d0924cf359424b"
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"children": [
{
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"moleculeId": "sa_534e5a342cbfc68570d923a3",
"parentId": "13731",
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"molecule": {
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"smiles": "CC(=O)OCCc1c(N)ccc(NC(=O)C(F)(F)c2ccc(F)c3ccccc23)c1F"
},
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"reactionStepId": "sa_f88ed03c7afa3f1982076b57",
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"metadata": "{\"annotations\":{\"ID\":\"US20050159457A1;0237;269231\",\"rsmi\":\"O=[N+:9]([O-])[c:8]1[c:7]([CH2:6][CH2:5][O:4][C:2]([CH3:1])=[O:3])[c:30]([F:31])[c:12]([NH:13][C:14](=[O:15])[C:16]([F:17])([F:18])[c:19]2[cH:20][cH:21][c:22]([F:23])[c:24]3[cH:25][cH:26][cH:27][cH:28][c:29]23)[cH:11][cH:10]1>C1CCOC1.CCO.[Pd]>[CH3:1][C:2](=[O:3])[O:4][CH2:5][CH2:6][c:7]1[c:8]([NH2:9])[cH:10][cH:11][c:12]([NH:13][C:14](=[O:15])[C:16]([F:17])([F:18])[c:19]2[cH:20][cH:21][c:22]([F:23])[c:24]3[cH:25][cH:26][cH:27][cH:28][c:29]23)[c:30]1[F:31]\"},\"mapped_reaction_smiles\":\"O=[N+:9]([O-])[c:8]1[c:7]([CH2:6][CH2:5][O:4][C:2]([CH3:1])=[O:3])[c:30]([F:31])[c:12]([NH:13][C:14](=[O:15])[C:16]([F:17])([F:18])[c:19]2[cH:20][cH:21][c:22]([F:23])[c:24]3[cH:25][cH:26][cH:27][cH:28][c:29]23)[cH:11][cH:10]1>C1CCOC1.CCO.[Pd]>[CH3:1][C:2](=[O:3])[O:4][CH2:5][CH2:6][c:7]1[c:8]([NH2:9])[cH:10][cH:11][c:12]([NH:13][C:14](=[O:15])[C:16]([F:17])([F:18])[c:19]2[cH:20][cH:21][c:22]([F:23])[c:24]3[cH:25][cH:26][cH:27][cH:28][c:29]23)[c:30]1[F:31]\"}",
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{
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"metadata": "{\"annotations\":{\"ID\":\"US20050159457A1;0198;269216\",\"rsmi\":\"Cl[C:2]([CH3:1])=[O:3].[OH:4][CH2:5][CH2:6][c:7]1[c:8]([F:9])[c:10]([NH2:11])[cH:12][cH:13][c:14]1[N+:15](=[O:16])[O-:17]>C1CCOC1.CCN(C(C)C)C(C)C>[CH3:1][C:2](=[O:3])[O:4][CH2:5][CH2:6][c:7]1[c:8]([F:9])[c:10]([NH2:11])[cH:12][cH:13][c:14]1[N+:15](=[O:16])[O-:17]\"},\"mapped_reaction_smiles\":\"Cl[C:2]([CH3:1])=[O:3].[OH:4][CH2:5][CH2:6][c:7]1[c:8]([F:9])[c:10]([NH2:11])[cH:12][cH:13][c:14]1[N+:15](=[O:16])[O-:17]>C1CCOC1.CCN(C(C)C)C(C)C>[CH3:1][C:2](=[O:3])[O:4][CH2:5][CH2:6][c:7]1[c:8]([F:9])[c:10]([NH2:11])[cH:12][cH:13][c:14]1[N+:15](=[O:16])[O-:17]\"}",
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"children": [
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},
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},
{
"id": "13737",
"routeId": "sa_ad9b290239a03f140cdd31fe",
"moleculeId": "sa_7992c61d309177eaaf95fc6b",
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"molecule": {
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"inchikey": "WETWJCDKMRHUPV-UHFFFAOYSA-N",
"smiles": "CC(=O)Cl"
},
"smiles": "CC(=O)Cl",
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}
]
}
]
}
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}
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},
{
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"routeId": "sa_ad9b290239a03f140cdd31fe",
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"molecule": {
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"inchikey": "VEXZGXHMUGYJMC-UHFFFAOYSA-N",
"smiles": "Cl"
},
"smiles": "Cl",
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}
]
}
]
}
]
}
}