Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(=O)c1ccc(F)c(-c2c(F)cc(C3CCOCC3)cc2F)n1
InChiKey
XVPKTWRFQGQKFN-UHFFFAOYSA-N
Route Signature
b41038968dfa6a493354ee884c3eceff32123db230faf6bf964b120757206ba9
Synthesis route with 5 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_44026a9abbb4a26600946a1a",
"signature": "b41038968dfa6a493354ee884c3eceff32123db230faf6bf964b120757206ba9",
"contentHash": "10358b7e2176d9b49121e0d3fbcf73e2687fdf3406e953c73dcc86a1a56e64fc",
"length": 5,
"isConvergent": true
},
"target": {
"id": "sa_773d685d8b525586f1320db8",
"benchmarkSetId": "3895c2909c53593560c5ba610abc7e6df80513dfd8624165c560451735097d36",
"targetId": "n5-00565",
"moleculeId": "sa_2ee5e19e0a4638e06e5739d0",
"smiles": "COC(=O)c1ccc(F)c(-c2c(F)cc(C3CCOCC3)cc2F)n1",
"routeLength": 5,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_2ee5e19e0a4638e06e5739d0",
"inchikey": "XVPKTWRFQGQKFN-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(F)c(-c2c(F)cc(C3CCOCC3)cc2F)n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "9563",
"routeId": "sa_44026a9abbb4a26600946a1a",
"moleculeId": "sa_2ee5e19e0a4638e06e5739d0",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_2ee5e19e0a4638e06e5739d0",
"inchikey": "XVPKTWRFQGQKFN-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(F)c(-c2c(F)cc(C3CCOCC3)cc2F)n1"
},
"smiles": "COC(=O)c1ccc(F)c(-c2c(F)cc(C3CCOCC3)cc2F)n1",
"reactionStepId": "sa_0a5d0d832e2d91f20a04e29f",
"template": null,
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"reactionStep": {
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"reactionHash": "c2a79999d4a6e2321412697ae0a43d6d7b4a1e3e28e7c523b7a78a5702c1ea25"
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"children": [
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"isLeaf": false,
"molecule": {
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"inchikey": "AYMMPTHLFMQVFH-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(F)c(Br)n1"
},
"smiles": "COC(=O)c1ccc(F)c(Br)n1",
"reactionStepId": "sa_1ac21382ce8b85cd87dc84a8",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150133473A1;0177;1689559\",\"rsmi\":\"O[C:3](=[O:4])[c:5]1[n:6][c:7]([Br:8])[c:9]([F:10])[cH:11][cH:12]1.[CH3:1][OH:2]>CCOC(C)=O.O=S(=O)(O)O>[CH3:1][O:2][C:3](=[O:4])[c:5]1[n:6][c:7]([Br:8])[c:9]([F:10])[cH:11][cH:12]1\"},\"mapped_reaction_smiles\":\"O[C:3](=[O:4])[c:5]1[n:6][c:7]([Br:8])[c:9]([F:10])[cH:11][cH:12]1.[CH3:1][OH:2]>CCOC(C)=O.O=S(=O)(O)O>[CH3:1][O:2][C:3](=[O:4])[c:5]1[n:6][c:7]([Br:8])[c:9]([F:10])[cH:11][cH:12]1\"}",
"reactionStep": {
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"reactionHash": "47c37198741253b9f6df7dee5a1c37ac60e56cafdfc307a2851f97f02929c558"
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"children": [
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"isLeaf": true,
"molecule": {
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"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
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{
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"isLeaf": false,
"molecule": {
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"inchikey": "UVDJYBXHNFJTME-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccc(F)c(Br)n1"
},
"smiles": "O=C(O)c1ccc(F)c(Br)n1",
"reactionStepId": "sa_af741011f7fe2da6e1fca244",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150133473A1;0175;1689558\",\"rsmi\":\"O=[Mn](=O)(O)=[O:1].[CH3:2][c:4]1[n:5][c:6]([Br:7])[c:8]([F:9])[cH:10][cH:11]1.[OH2:3]>[K+]>[O:1]=[C:2]([OH:3])[c:4]1[n:5][c:6]([Br:7])[c:8]([F:9])[cH:10][cH:11]1\"},\"mapped_reaction_smiles\":\"O=[Mn](=O)(O)=[O:1].[CH3:2][c:4]1[n:5][c:6]([Br:7])[c:8]([F:9])[cH:10][cH:11]1.[OH2:3]>[K+]>[O:1]=[C:2]([OH:3])[c:4]1[n:5][c:6]([Br:7])[c:8]([F:9])[cH:10][cH:11]1\"}",
"reactionStep": {
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"reactionHash": "6cc6ed3fc50afd7ed09a62a0fe9ad8cacd49985524bdc2bc2a99318c4af4ed29"
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"children": [
{
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"moleculeId": "sa_41225f40f74bc49ef989796e",
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"isLeaf": true,
"molecule": {
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"inchikey": "KKVUMKHUMBXLMH-UHFFFAOYSA-N",
"smiles": "Cc1ccc(F)c(Br)n1"
},
"smiles": "Cc1ccc(F)c(Br)n1",
"reactionStepId": null,
"template": null,
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{
"id": "9568",
"routeId": "sa_44026a9abbb4a26600946a1a",
"moleculeId": "sa_106b35b8a76bbe73829a0a69",
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"isLeaf": true,
"molecule": {
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"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-N",
"smiles": "O"
},
"smiles": "O",
"reactionStepId": null,
"template": null,
"metadata": null,
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"children": []
},
{
"id": "9569",
"routeId": "sa_44026a9abbb4a26600946a1a",
"moleculeId": "sa_c235d92b33926b3ed160d151",
"parentId": "9566",
"isLeaf": true,
"molecule": {
"id": "sa_c235d92b33926b3ed160d151",
"inchikey": "ZJBYBXHCMWGGRR-UHFFFAOYSA-M",
"smiles": "[O]=[Mn](=[O])(=[O])[OH]"
},
"smiles": "[O]=[Mn](=[O])(=[O])[OH]",
"reactionStepId": null,
"template": null,
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}
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}
]
},
{
"id": "9570",
"routeId": "sa_44026a9abbb4a26600946a1a",
"moleculeId": "sa_0ed6c446bcaffe4cbd313e2f",
"parentId": "9563",
"isLeaf": false,
"molecule": {
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"inchikey": "FFWCSPQPUQIGGH-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2c(F)cc(C3CCOCC3)cc2F)OC1(C)C"
},
"smiles": "CC1(C)OB(c2c(F)cc(C3CCOCC3)cc2F)OC1(C)C",
"reactionStepId": "sa_97867cc17802e5ac62131013",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150133473A1;0222;1689576\",\"rsmi\":\"CC(C)O[B:5]1[O:4][C:2]([CH3:1])([CH3:3])[C:21]([CH3:22])([CH3:23])[O:20]1.[cH:6]1[c:7]([F:8])[cH:9][c:10]([CH:11]2[CH2:12][CH2:13][O:14][CH2:15][CH2:16]2)[cH:17][c:18]1[F:19]>[Li]CCCC>[CH3:1][C:2]1([CH3:3])[O:4][B:5]([c:6]2[c:7]([F:8])[cH:9][c:10]([CH:11]3[CH2:12][CH2:13][O:14][CH2:15][CH2:16]3)[cH:17][c:18]2[F:19])[O:20][C:21]1([CH3:22])[CH3:23]\"},\"mapped_reaction_smiles\":\"CC(C)O[B:5]1[O:4][C:2]([CH3:1])([CH3:3])[C:21]([CH3:22])([CH3:23])[O:20]1.[cH:6]1[c:7]([F:8])[cH:9][c:10]([CH:11]2[CH2:12][CH2:13][O:14][CH2:15][CH2:16]2)[cH:17][c:18]1[F:19]>[Li]CCCC>[CH3:1][C:2]1([CH3:3])[O:4][B:5]([c:6]2[c:7]([F:8])[cH:9][c:10]([CH:11]3[CH2:12][CH2:13][O:14][CH2:15][CH2:16]3)[cH:17][c:18]2[F:19])[O:20][C:21]1([CH3:22])[CH3:23]\"}",
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"children": [
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{
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"smiles": "Fc1cc(F)cc(C2CCOCC2)c1"
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"smiles": "Fc1cc(F)cc(C2CCOCC2)c1",
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}
}