Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
N#CC(=CC1CC1)C(=O)N1CCC[C@@H]1Cn1nc(-c2ccc(Oc3c(F)cccc3F)cc2)c2c(N)ncnc21
InChiKey
YLBOUHDKWPBHCU-HXUWFJFHSA-N
Route Signature
439f95c073042de1b8a4f96621d3632ea3759c4200b7623b8190326c8f2cfd0c
Synthesis route with 8 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_86bfd9420251893621c6010e",
"signature": "439f95c073042de1b8a4f96621d3632ea3759c4200b7623b8190326c8f2cfd0c",
"contentHash": "b9134c8ca37a277cbf315ea7500941bf47993681e4c0099ef0c70376e7def062",
"length": 8,
"isConvergent": false
},
"target": {
"id": "sa_8774d72aa240fe134c390b78",
"benchmarkSetId": "a82783729b577c36f2e09a2b6fdd55ae9542aed5546571d67ef9cb74dc21f70a",
"targetId": "n1-03427",
"moleculeId": "sa_779884f88eac9e30c84b819a",
"smiles": "N#CC(=CC1CC1)C(=O)N1CCC[C@@H]1Cn1nc(-c2ccc(Oc3c(F)cccc3F)cc2)c2c(N)ncnc21",
"routeLength": 8,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_779884f88eac9e30c84b819a",
"inchikey": "YLBOUHDKWPBHCU-HXUWFJFHSA-N",
"smiles": "N#CC(=CC1CC1)C(=O)N1CCC[C@@H]1Cn1nc(-c2ccc(Oc3c(F)cccc3F)cc2)c2c(N)ncnc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "17155",
"routeId": "sa_86bfd9420251893621c6010e",
"moleculeId": "sa_779884f88eac9e30c84b819a",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_779884f88eac9e30c84b819a",
"inchikey": "YLBOUHDKWPBHCU-HXUWFJFHSA-N",
"smiles": "N#CC(=CC1CC1)C(=O)N1CCC[C@@H]1Cn1nc(-c2ccc(Oc3c(F)cccc3F)cc2)c2c(N)ncnc21"
},
"smiles": "N#CC(=CC1CC1)C(=O)N1CCC[C@@H]1Cn1nc(-c2ccc(Oc3c(F)cccc3F)cc2)c2c(N)ncnc21",
"reactionStepId": "sa_089e68d971e74fe30a37b07f",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160045503A1;1535;1837365\",\"rsmi\":\"O=[CH:4][CH:5]1[CH2:6][CH2:7]1.[N:1]#[C:2][CH2:3][C:8](=[O:9])[N:10]1[CH2:11][CH2:12][CH2:13][C@@H:14]1[CH2:15][n:16]1[n:17][c:18](-[c:19]2[cH:20][cH:21][c:22]([O:23][c:24]3[c:25]([F:26])[cH:27][cH:28][cH:29][c:30]3[F:31])[cH:32][cH:33]2)[c:34]2[c:35]([NH2:36])[n:37][cH:38][n:39][c:40]12>C1CCNCC1.CO>[N:1]#[C:2][C:3](=[CH:4][CH:5]1[CH2:6][CH2:7]1)[C:8](=[O:9])[N:10]1[CH2:11][CH2:12][CH2:13][C@@H:14]1[CH2:15][n:16]1[n:17][c:18](-[c:19]2[cH:20][cH:21][c:22]([O:23][c:24]3[c:25]([F:26])[cH:27][cH:28][cH:29][c:30]3[F:31])[cH:32][cH:33]2)[c:34]2[c:35]([NH2:36])[n:37][cH:38][n:39][c:40]12\"},\"mapped_reaction_smiles\":\"O=[CH:4][CH:5]1[CH2:6][CH2:7]1.[N:1]#[C:2][CH2:3][C:8](=[O:9])[N:10]1[CH2:11][CH2:12][CH2:13][C@@H:14]1[CH2:15][n:16]1[n:17][c:18](-[c:19]2[cH:20][cH:21][c:22]([O:23][c:24]3[c:25]([F:26])[cH:27][cH:28][cH:29][c:30]3[F:31])[cH:32][cH:33]2)[c:34]2[c:35]([NH2:36])[n:37][cH:38][n:39][c:40]12>C1CCNCC1.CO>[N:1]#[C:2][C:3](=[CH:4][CH:5]1[CH2:6][CH2:7]1)[C:8](=[O:9])[N:10]1[CH2:11][CH2:12][CH2:13][C@@H:14]1[CH2:15][n:16]1[n:17][c:18](-[c:19]2[cH:20][cH:21][c:22]([O:23][c:24]3[c:25]([F:26])[cH:27][cH:28][cH:29][c:30]3[F:31])[cH:32][cH:33]2)[c:34]2[c:35]([NH2:36])[n:37][cH:38][n:39][c:40]12\"}",
"reactionStep": {
"id": "sa_089e68d971e74fe30a37b07f",
"reactionHash": "e3a3dec578ed03c9bb82478158087b9c02adafbf5fbcc7ae9e18e862e4ca850b"
},
"children": [
{
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"routeId": "sa_86bfd9420251893621c6010e",
"moleculeId": "sa_ba96b4e24cc6cf6db8c579bc",
"parentId": "17155",
"isLeaf": true,
"molecule": {
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"inchikey": "JMYVMOUINOAAPA-UHFFFAOYSA-N",
"smiles": "O=CC1CC1"
},
"smiles": "O=CC1CC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
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"molecule": {
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"inchikey": "WJQKXKHIUBVGON-MRXNPFEDSA-N",
"smiles": "N#CCC(=O)N1CCC[C@@H]1Cn1nc(-c2ccc(Oc3c(F)cccc3F)cc2)c2c(N)ncnc21"
},
"smiles": "N#CCC(=O)N1CCC[C@@H]1Cn1nc(-c2ccc(Oc3c(F)cccc3F)cc2)c2c(N)ncnc21",
"reactionStepId": "sa_2f6f08134eb8736e211822b6",
"template": null,
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"reactionStep": {
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"reactionHash": "14cf7508fa08e9e9c9269a8935f5b331ab7849283d958e8943f4f53875387d1c"
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"molecule": {
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"inchikey": "JZFFJPDJMMPVFT-CQSZACIVSA-N",
"smiles": "Nc1ncnc2c1c(-c1ccc(Oc3c(F)cccc3F)cc1)nn2C[C@H]1CCCN1"
},
"smiles": "Nc1ncnc2c1c(-c1ccc(Oc3c(F)cccc3F)cc1)nn2C[C@H]1CCCN1",
"reactionStepId": "sa_38251f4f7bab62c9d3d26ec8",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160045503A1;1533;1837363\",\"rsmi\":\"CC(C)(C)OC(=O)[N:27]1[C@@H:23]([CH2:22][n:21]2[n:20][c:4](-[c:5]3[cH:6][cH:7][c:8]([O:9][c:10]4[c:11]([F:12])[cH:13][cH:14][cH:15][c:16]4[F:17])[cH:18][cH:19]3)[c:3]3[c:2]([NH2:1])[n:31][cH:30][n:29][c:28]32)[CH2:24][CH2:25][CH2:26]1>ClCCl.O=C(O)C(F)(F)F>[NH2:1][c:2]1[c:3]2[c:4](-[c:5]3[cH:6][cH:7][c:8]([O:9][c:10]4[c:11]([F:12])[cH:13][cH:14][cH:15][c:16]4[F:17])[cH:18][cH:19]3)[n:20][n:21]([CH2:22][C@H:23]3[CH2:24][CH2:25][CH2:26][NH:27]3)[c:28]2[n:29][cH:30][n:31]1\"},\"mapped_reaction_smiles\":\"CC(C)(C)OC(=O)[N:27]1[C@@H:23]([CH2:22][n:21]2[n:20][c:4](-[c:5]3[cH:6][cH:7][c:8]([O:9][c:10]4[c:11]([F:12])[cH:13][cH:14][cH:15][c:16]4[F:17])[cH:18][cH:19]3)[c:3]3[c:2]([NH2:1])[n:31][cH:30][n:29][c:28]32)[CH2:24][CH2:25][CH2:26]1>ClCCl.O=C(O)C(F)(F)F>[NH2:1][c:2]1[c:3]2[c:4](-[c:5]3[cH:6][cH:7][c:8]([O:9][c:10]4[c:11]([F:12])[cH:13][cH:14][cH:15][c:16]4[F:17])[cH:18][cH:19]3)[n:20][n:21]([CH2:22][C@H:23]3[CH2:24][CH2:25][CH2:26][NH:27]3)[c:28]2[n:29][cH:30][n:31]1\"}",
"reactionStep": {
"id": "sa_38251f4f7bab62c9d3d26ec8",
"reactionHash": "45feb7932f08bc7871d2a36ef30e83519020a3435b297980d9a6268c0053c026"
},
"children": [
{
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"moleculeId": "sa_733364c4d08c5f62a68060ee",
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},
"smiles": "CC(C)(C)OC(=O)N1CCC[C@@H]1Cn1nc(-c2ccc(Oc3c(F)cccc3F)cc2)c2c(N)ncnc21",
"reactionStepId": "sa_469c032c44c32e785618d5b3",
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"metadata": "{\"annotations\":{\"ID\":\"US20160045503A1;1532;1837362\",\"rsmi\":\"CC1(C)OB([c:17]2[cH:18][cH:19][c:20]([O:21][c:22]3[c:23]([F:24])[cH:25][cH:26][cH:27][c:28]3[F:29])[cH:30][cH:31]2)OC1(C)C.I[c:16]1[n:15][n:14]([CH2:13][C@@H:12]2[N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:9][CH2:10][CH2:11]2)[c:38]2[c:32]1[c:33]([NH2:34])[n:35][cH:36][n:37]2>C1COCCO1.O.O=C(O)O.[Na+].[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH2:11][C@@H:12]1[CH2:13][n:14]1[n:15][c:16](-[c:17]2[cH:18][cH:19][c:20]([O:21][c:22]3[c:23]([F:24])[cH:25][cH:26][cH:27][c:28]3[F:29])[cH:30][cH:31]2)[c:32]2[c:33]([NH2:34])[n:35][cH:36][n:37][c:38]12\"},\"mapped_reaction_smiles\":\"CC1(C)OB([c:17]2[cH:18][cH:19][c:20]([O:21][c:22]3[c:23]([F:24])[cH:25][cH:26][cH:27][c:28]3[F:29])[cH:30][cH:31]2)OC1(C)C.I[c:16]1[n:15][n:14]([CH2:13][C@@H:12]2[N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:9][CH2:10][CH2:11]2)[c:38]2[c:32]1[c:33]([NH2:34])[n:35][cH:36][n:37]2>C1COCCO1.O.O=C(O)O.[Na+].[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH2:11][C@@H:12]1[CH2:13][n:14]1[n:15][c:16](-[c:17]2[cH:18][cH:19][c:20]([O:21][c:22]3[c:23]([F:24])[cH:25][cH:26][cH:27][c:28]3[F:29])[cH:30][cH:31]2)[c:32]2[c:33]([NH2:34])[n:35][cH:36][n:37][c:38]12\"}",
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