Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC1(C)OC[C@@H](COc2ccc(CCCC=O)cc2)O1
InChiKey
YSWAFKXFAXHZBT-OAHLLOKOSA-N
Route Signature
92006ff12eee0aee7d925fc46f77a982af9588d9162a979c0ca60fc753ae10dc
Synthesis route with 5 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00ar02fr19ddol1f981d",
"signature": "92006ff12eee0aee7d925fc46f77a982af9588d9162a979c0ca60fc753ae10dc",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc00ar02fq19ddu0a2mw1p",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-01417",
"moleculeId": "c3p1dwyx672jcg7tvi5du29k",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "c3p1dwyx672jcg7tvi5du29k",
"inchikey": "YSWAFKXFAXHZBT-OAHLLOKOSA-N",
"smiles": "CC1(C)OC[C@@H](COc2ccc(CCCC=O)cc2)O1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00ar02fs19ddx3xahqt6",
"routeId": "cmisc00ar02fr19ddol1f981d",
"moleculeId": "c3p1dwyx672jcg7tvi5du29k",
"parentId": null,
"reactionStepId": "bsrxvjvn9u8c7san1133oh6g",
"isLeaf": false,
"molecule": {
"id": "c3p1dwyx672jcg7tvi5du29k",
"inchikey": "YSWAFKXFAXHZBT-OAHLLOKOSA-N",
"smiles": "CC1(C)OC[C@@H](COc2ccc(CCCC=O)cc2)O1"
},
"reactionStep": {
"id": "bsrxvjvn9u8c7san1133oh6g",
"reactionHash": "374cfd72abbf8a562a5dbb38d170204c917c736a7f3ff1417d9c14cd70067f81",
"template": null,
"metadata": "{\"ID\":\"US20140329814A2;2296;1609818\",\"rsmi\":\"[CH3:1][C:2]1([CH3:3])[O:4][CH2:5][C@@H:6]([CH2:7][O:8][c:9]2[cH:10][cH:11][c:12]([CH2:13][CH2:14][CH2:15][CH2:16][OH:17])[cH:18][cH:19]2)[O:20]1>CC(=O)OI1(OC(C)=O)(OC(C)=O)OC(=O)c2ccccc21.ClCCl.[Na+].O>[CH3:1][C:2]1([CH3:3])[O:4][CH2:5][C@@H:6]([CH2:7][O:8][c:9]2[cH:10][cH:11][c:12]([CH2:13][CH2:14][CH2:15][CH:16]=[O:17])[cH:18][cH:19]2)[O:20]1\"}"
},
"children": [
{
"id": "cmisc00as02ft19dd4hkmstfg",
"routeId": "cmisc00ar02fr19ddol1f981d",
"moleculeId": "vi3fhns2rlnk953lfjh13hl6",
"parentId": "cmisc00ar02fs19ddx3xahqt6",
"reactionStepId": "k0gxnu9hsjryoa7jvjaaed0i",
"isLeaf": false,
"molecule": {
"id": "vi3fhns2rlnk953lfjh13hl6",
"inchikey": "CYIOPIMGCOWFFX-OAHLLOKOSA-N",
"smiles": "CC1(C)OC[C@@H](COc2ccc(CCCCO)cc2)O1"
},
"reactionStep": {
"id": "k0gxnu9hsjryoa7jvjaaed0i",
"reactionHash": "764b665d605bc3b45412371a764790770e04124000d0491d30425975615b180a",
"template": null,
"metadata": "{\"ID\":\"US20140329814A2;2295;1609817\",\"rsmi\":\"CO[C:2](OC)([CH3:1])[CH3:3].[OH:4][CH2:5][C@@H:6]([CH2:7][O:8][c:9]1[cH:10][cH:11][c:12]([CH2:13][CH2:14][CH2:15][CH2:16][OH:17])[cH:18][cH:19]1)[OH:20]>C1CCOC1.Cc1ccc(S(=O)(=O)O)cc1.c1ccncc1>[CH3:1][C:2]1([CH3:3])[O:4][CH2:5][C@@H:6]([CH2:7][O:8][c:9]2[cH:10][cH:11][c:12]([CH2:13][CH2:14][CH2:15][CH2:16][OH:17])[cH:18][cH:19]2)[O:20]1\"}"
},
"children": [
{
"id": "cmisc00as02fu19ddx1s4uc28",
"routeId": "cmisc00ar02fr19ddol1f981d",
"moleculeId": "ky2fvcxcfb3hm6jo8n9apfde",
"parentId": "cmisc00as02ft19dd4hkmstfg",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "ky2fvcxcfb3hm6jo8n9apfde",
"inchikey": "HEWZVZIVELJPQZ-UHFFFAOYSA-N",
"smiles": "COC(C)(C)OC"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc00as02fv19ddod89i09a",
"routeId": "cmisc00ar02fr19ddol1f981d",
"moleculeId": "ay7ws974q14gi6hke54zx8l0",
"parentId": "cmisc00as02ft19dd4hkmstfg",
"reactionStepId": "fujal0u23qgsxurtmk10vxs3",
"isLeaf": false,
"molecule": {
"id": "ay7ws974q14gi6hke54zx8l0",
"inchikey": "BCBLLDGMVDTKKP-LBPRGKRZSA-N",
"smiles": "OCCCCc1ccc(OC[C@@H](O)CO)cc1"
},
"reactionStep": {
"id": "fujal0u23qgsxurtmk10vxs3",
"reactionHash": "7caa7079d079ae360eee5dbfcf5e028ebcce27d7736dbe3b2a8561ad4a387f62",
"template": null,
"metadata": "{\"ID\":\"US20140329814A2;2294;1609816\",\"rsmi\":\"[CH2:11]1[C@H:12]([CH2:14][OH:15])[O:13]1.[OH:1][CH2:2][CH2:3][CH2:4][CH2:5][c:6]1[cH:7][cH:8][c:9]([OH:10])[cH:16][cH:17]1>CC(C)=O.O=C(O)O.[K+].[K+]>[OH:1][CH2:2][CH2:3][CH2:4][CH2:5][c:6]1[cH:7][cH:8][c:9]([O:10][CH2:11][C@@H:12]([OH:13])[CH2:14][OH:15])[cH:16][cH:17]1\"}"
},
"children": [
{
"id": "cmisc00as02fw19ddoqrinyrw",
"routeId": "cmisc00ar02fr19ddol1f981d",
"moleculeId": "zh97j3ek2xrpzy75rd0itm9a",
"parentId": "cmisc00as02fv19ddod89i09a",
"reactionStepId": "isoenmzueslv5lac27l6kqqp",
"isLeaf": false,
"molecule": {
"id": "zh97j3ek2xrpzy75rd0itm9a",
"inchikey": "QWEDBUUPMLVCDP-UHFFFAOYSA-N",
"smiles": "OCCCCc1ccc(O)cc1"
},
"reactionStep": {
"id": "isoenmzueslv5lac27l6kqqp",
"reactionHash": "0bf3fd522ddf36ee458df6e49a3b61b4326f66319a9736f5f777b09840b3492c",
"template": null,
"metadata": "{\"ID\":\"US20140329814A2;2293;1609815\",\"rsmi\":\"O=[C:2]([OH:1])[CH2:3][CH2:4][CH2:5][c:6]1[cH:7][cH:8][c:9]([OH:10])[cH:11][cH:12]1>B.C1CCOC1.CSC>[OH:1][CH2:2][CH2:3][CH2:4][CH2:5][c:6]1[cH:7][cH:8][c:9]([OH:10])[cH:11][cH:12]1\"}"
},
"children": [
{
"id": "cmisc00as02fy19ddagamhb3q",
"routeId": "cmisc00ar02fr19ddol1f981d",
"moleculeId": "oqvim2tw66rbjltxt1uan15g",
"parentId": "cmisc00as02fw19ddoqrinyrw",
"reactionStepId": "n9rjatslryqbnqbgojl8x2n9",
"isLeaf": false,
"molecule": {
"id": "oqvim2tw66rbjltxt1uan15g",
"inchikey": "WTDBNDAYNLGKGW-UHFFFAOYSA-N",
"smiles": "O=C(O)CCCc1ccc(O)cc1"
},
"reactionStep": {
"id": "n9rjatslryqbnqbgojl8x2n9",
"reactionHash": "7c3d97af82d0c3e39de04ea65c8f50ec939bd2719b320673e79f0686b001b6c0",
"template": null,
"metadata": "{\"ID\":\"US20140329814A2;2292;1609814\",\"rsmi\":\"C[O:11][c:10]1[cH:9][cH:8][c:7]([CH2:6][CH2:5][CH2:4][C:2](=[O:1])[OH:3])[cH:13][cH:12]1>Br.CC(=O)O>[O:1]=[C:2]([OH:3])[CH2:4][CH2:5][CH2:6][c:7]1[cH:8][cH:9][c:10]([OH:11])[cH:12][cH:13]1\"}"
},
"children": [
{
"id": "cmisc00as02fz19dd4k5cbvoe",
"routeId": "cmisc00ar02fr19ddol1f981d",
"moleculeId": "mq0i64fjvu2ugm5w96b7zqnu",
"parentId": "cmisc00as02fy19ddagamhb3q",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "mq0i64fjvu2ugm5w96b7zqnu",
"inchikey": "LZHMNCJMXQKSBY-UHFFFAOYSA-N",
"smiles": "COc1ccc(CCCC(=O)O)cc1"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisc00as02fx19ddk7m16sse",
"routeId": "cmisc00ar02fr19ddol1f981d",
"moleculeId": "f58ek0o9mpmqn7mcanxxcosb",
"parentId": "cmisc00as02fv19ddod89i09a",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "f58ek0o9mpmqn7mcanxxcosb",
"inchikey": "CTKINSOISVBQLD-VKHMYHEASA-N",
"smiles": "OC[C@H]1CO1"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}