Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCC[CH2][Sn](/[CH]=C/C1(O)C(C)=CC2(CC1(C)C(F)(F)F)OC(C)C(C)O2)([CH2]CCC)[CH2]CCC
InChiKey
BFYYOEJRSHLITG-UHFFFAOYSA-N
Route Signature
bec0e1b472c3563b0e7164d2537603c20b25f03d76b965eb1a5773c836ec8e5c
Synthesis route with 6 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_213fd99aa19af37d35c75517",
"signature": "bec0e1b472c3563b0e7164d2537603c20b25f03d76b965eb1a5773c836ec8e5c",
"contentHash": "1d2b07c17e5926d13acd3dab27c4ff928374fe776a72d59775010b636c709d2d",
"length": 6,
"isConvergent": false
},
"target": {
"id": "sa_c18b5f50a4e5bd7d747ed07c",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-089/190",
"moleculeId": "sa_c446168ba7bfca0aca6d4a97",
"smiles": "CCC[CH2][Sn](/[CH]=C/C1(O)C(C)=CC2(CC1(C)C(F)(F)F)OC(C)C(C)O2)([CH2]CCC)[CH2]CCC",
"routeLength": 6,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_c446168ba7bfca0aca6d4a97",
"inchikey": "BFYYOEJRSHLITG-UHFFFAOYSA-N",
"smiles": "CCC[CH2][Sn](/[CH]=C/C1(O)C(C)=CC2(CC1(C)C(F)(F)F)OC(C)C(C)O2)([CH2]CCC)[CH2]CCC"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "19137",
"routeId": "sa_213fd99aa19af37d35c75517",
"moleculeId": "sa_c446168ba7bfca0aca6d4a97",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_c446168ba7bfca0aca6d4a97",
"inchikey": "BFYYOEJRSHLITG-UHFFFAOYSA-N",
"smiles": "CCC[CH2][Sn](/[CH]=C/C1(O)C(C)=CC2(CC1(C)C(F)(F)F)OC(C)C(C)O2)([CH2]CCC)[CH2]CCC"
},
"smiles": "CCC[CH2][Sn](/[CH]=C/C1(O)C(C)=CC2(CC1(C)C(F)(F)F)OC(C)C(C)O2)([CH2]CCC)[CH2]CCC",
"reactionStepId": "sa_45e0e41b7f3d7ef6cc23bd35",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_45e0e41b7f3d7ef6cc23bd35",
"reactionHash": "a0876fb8df1f7bba43ea8d9662b9843947b9c5cc2401a0a53cf3a38b554ccfcb"
},
"children": [
{
"id": "19138",
"routeId": "sa_213fd99aa19af37d35c75517",
"moleculeId": "sa_e7ae48fd16b16289a8f78424",
"parentId": "19137",
"isLeaf": true,
"molecule": {
"id": "sa_e7ae48fd16b16289a8f78424",
"inchikey": "DBGVGMSCBYYSLD-UHFFFAOYSA-N",
"smiles": "CCC[CH2][SnH]([CH2]CCC)[CH2]CCC"
},
"smiles": "CCC[CH2][SnH]([CH2]CCC)[CH2]CCC",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19139",
"routeId": "sa_213fd99aa19af37d35c75517",
"moleculeId": "sa_bdd4ec8c6bd7e66bf00cf44e",
"parentId": "19137",
"isLeaf": false,
"molecule": {
"id": "sa_bdd4ec8c6bd7e66bf00cf44e",
"inchikey": "ZNCRMDQBNCRWKB-UHFFFAOYSA-N",
"smiles": "C#CC1(O)C(C)=CC2(CC1(C)C(F)(F)F)OC(C)C(C)O2"
},
"smiles": "C#CC1(O)C(C)=CC2(CC1(C)C(F)(F)F)OC(C)C(C)O2",
"reactionStepId": "sa_16c406ef2b22af415ca67797",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_16c406ef2b22af415ca67797",
"reactionHash": "b5b06a4f946ed9975476d956265c9bd815771268352631cbacb4b274e6d72b21"
},
"children": [
{
"id": "19140",
"routeId": "sa_213fd99aa19af37d35c75517",
"moleculeId": "sa_38931fb2b1b99e2b4beb9fa9",
"parentId": "19139",
"isLeaf": false,
"molecule": {
"id": "sa_38931fb2b1b99e2b4beb9fa9",
"inchikey": "IVLKRZAQDXUHMG-UHFFFAOYSA-N",
"smiles": "CC1=CC2(CC(C)(C(F)(F)F)C1=O)OC(C)C(C)O2"
},
"smiles": "CC1=CC2(CC(C)(C(F)(F)F)C1=O)OC(C)C(C)O2",
"reactionStepId": "sa_e6ac9c6ec3d55162c8217975",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_e6ac9c6ec3d55162c8217975",
"reactionHash": "b31b60de9e0d73172720916d2c85b3052407264dbcc6b3f911db13400a1a84a9"
},
"children": [
{
"id": "19141",
"routeId": "sa_213fd99aa19af37d35c75517",
"moleculeId": "sa_c9fbce0da7a922c8ea07398a",
"parentId": "19140",
"isLeaf": true,
"molecule": {
"id": "sa_c9fbce0da7a922c8ea07398a",
"inchikey": "PYOKUURKVVELLB-UHFFFAOYSA-N",
"smiles": "COC(OC)OC"
},
"smiles": "COC(OC)OC",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19142",
"routeId": "sa_213fd99aa19af37d35c75517",
"moleculeId": "sa_3d59a622ae0cdd45794b36c9",
"parentId": "19140",
"isLeaf": false,
"molecule": {
"id": "sa_3d59a622ae0cdd45794b36c9",
"inchikey": "TWOXQBBRPCPZGS-UHFFFAOYSA-N",
"smiles": "CC1=CC(=O)CC(C)(C(F)(F)F)C1=O"
},
"smiles": "CC1=CC(=O)CC(C)(C(F)(F)F)C1=O",
"reactionStepId": "sa_a0ea68c2354775cdf0735ccc",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_a0ea68c2354775cdf0735ccc",
"reactionHash": "8bdb4affa5c4648426668d027605e722f763c3ccf870f673eb8b602a9d10cb1a"
},
"children": [
{
"id": "19143",
"routeId": "sa_213fd99aa19af37d35c75517",
"moleculeId": "sa_c52b916ced35235ef19f144b",
"parentId": "19142",
"isLeaf": false,
"molecule": {
"id": "sa_c52b916ced35235ef19f144b",
"inchikey": "DCVMMIFRZMHOQX-UHFFFAOYSA-N",
"smiles": "CC1=CC(=O)CC(C)(C(F)(F)F)C1"
},
"smiles": "CC1=CC(=O)CC(C)(C(F)(F)F)C1",
"reactionStepId": "sa_c03832d9475d44bf6648cd9f",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_c03832d9475d44bf6648cd9f",
"reactionHash": "7aa5401e36a5f715985616c07b7c8299db036ed06190c42f82d42c8988dd60f5"
},
"children": [
{
"id": "19144",
"routeId": "sa_213fd99aa19af37d35c75517",
"moleculeId": "sa_319fb0cddad588dbcb712cb1",
"parentId": "19143",
"isLeaf": true,
"molecule": {
"id": "sa_319fb0cddad588dbcb712cb1",
"inchikey": "HHFAWKCIHAUFRX-UHFFFAOYSA-N",
"smiles": "CC[O-]"
},
"smiles": "CC[O-]",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19145",
"routeId": "sa_213fd99aa19af37d35c75517",
"moleculeId": "sa_722ff6a47e4543e3480cf167",
"parentId": "19143",
"isLeaf": false,
"molecule": {
"id": "sa_722ff6a47e4543e3480cf167",
"inchikey": "LQBGJMZJGMUJEZ-UHFFFAOYSA-N",
"smiles": "CC(=O)C=C(C)C(F)(F)F"
},
"smiles": "CC(=O)C=C(C)C(F)(F)F",
"reactionStepId": "sa_deff28d107b49c70b7f23f3f",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_deff28d107b49c70b7f23f3f",
"reactionHash": "fa8aaba4e5f968c0b4fd038f223cdd20ebbe6dfc3cc0cbe4da65e0d9f0b56af1"
},
"children": [
{
"id": "19146",
"routeId": "sa_213fd99aa19af37d35c75517",
"moleculeId": "sa_4f5fbd7ef0cd09a8d3e2a83c",
"parentId": "19145",
"isLeaf": true,
"molecule": {
"id": "sa_4f5fbd7ef0cd09a8d3e2a83c",
"inchikey": "CURLTUGMZLYLDI-UHFFFAOYSA-N",
"smiles": "O=C=O"
},
"smiles": "O=C=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19147",
"routeId": "sa_213fd99aa19af37d35c75517",
"moleculeId": "sa_b7c440a65e205d1faed7f034",
"parentId": "19145",
"isLeaf": true,
"molecule": {
"id": "sa_b7c440a65e205d1faed7f034",
"inchikey": "FHUDAMLDXFJHJE-UHFFFAOYSA-N",
"smiles": "CC(=O)C(F)(F)F"
},
"smiles": "CC(=O)C(F)(F)F",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19148",
"routeId": "sa_213fd99aa19af37d35c75517",
"moleculeId": "sa_b106a6cad80e604019c7c078",
"parentId": "19145",
"isLeaf": true,
"molecule": {
"id": "sa_b106a6cad80e604019c7c078",
"inchikey": "KAANTNXREIRLCT-UHFFFAOYSA-N",
"smiles": "CC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1"
},
"smiles": "CC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "19149",
"routeId": "sa_213fd99aa19af37d35c75517",
"moleculeId": "sa_04d7157cbc6fee971dbac9ab",
"parentId": "19143",
"isLeaf": true,
"molecule": {
"id": "sa_04d7157cbc6fee971dbac9ab",
"inchikey": "XYIBRDXRRQCHLP-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC(C)=O"
},
"smiles": "CCOC(=O)CC(C)=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "19150",
"routeId": "sa_213fd99aa19af37d35c75517",
"moleculeId": "sa_106b35b8a76bbe73829a0a69",
"parentId": "19142",
"isLeaf": true,
"molecule": {
"id": "sa_106b35b8a76bbe73829a0a69",
"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-N",
"smiles": "O"
},
"smiles": "O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "19151",
"routeId": "sa_213fd99aa19af37d35c75517",
"moleculeId": "sa_a40312cf6a04aef1a2fafbe9",
"parentId": "19140",
"isLeaf": true,
"molecule": {
"id": "sa_a40312cf6a04aef1a2fafbe9",
"inchikey": "YXFVVABEGXRONW-UHFFFAOYSA-N",
"smiles": "Cc1ccccc1"
},
"smiles": "Cc1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "19152",
"routeId": "sa_213fd99aa19af37d35c75517",
"moleculeId": "sa_247596aa973327abe43da694",
"parentId": "19139",
"isLeaf": true,
"molecule": {
"id": "sa_247596aa973327abe43da694",
"inchikey": "WYURNTSHIVDZCO-UHFFFAOYSA-N",
"smiles": "C1CCOC1"
},
"smiles": "C1CCOC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}