Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC1(c2cc(COS(C)(=O)=O)ccn2)OCCO1
InChiKey
PEWQUGWYWRWUHC-UHFFFAOYSA-N
Route Signature
5a425cfc2365d67c1a5bb873ed73d190c0132aaafa6a3708775f0fd1979041a9
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0aea01v37qddojcvcc59",
"signature": "5a425cfc2365d67c1a5bb873ed73d190c0132aaafa6a3708775f0fd1979041a9",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0aea01v27qddib5fxci6",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-06765",
"moleculeId": "exfa82ei8dbh0ogsszi6hp4v",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "exfa82ei8dbh0ogsszi6hp4v",
"inchikey": "PEWQUGWYWRWUHC-UHFFFAOYSA-N",
"smiles": "CC1(c2cc(COS(C)(=O)=O)ccn2)OCCO1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0aeb01v47qdd9bjqao85",
"routeId": "cmisc0aea01v37qddojcvcc59",
"moleculeId": "exfa82ei8dbh0ogsszi6hp4v",
"parentId": null,
"reactionStepId": "l7sn0cxm4r854dyn45mlzc1s",
"isLeaf": false,
"molecule": {
"id": "exfa82ei8dbh0ogsszi6hp4v",
"inchikey": "PEWQUGWYWRWUHC-UHFFFAOYSA-N",
"smiles": "CC1(c2cc(COS(C)(=O)=O)ccn2)OCCO1"
},
"reactionStep": {
"id": "l7sn0cxm4r854dyn45mlzc1s",
"reactionHash": "6a611ffd6d48a76cdaab682bbd3ff5d09967e91b78c48e75b00d07f12fade80c",
"template": null,
"metadata": "{\"ID\":\"US20100331378A1;0369;994866\",\"rsmi\":\"Cl[S:10]([CH3:11])(=[O:12])=[O:13].[CH3:1][C:2]1([c:3]2[n:4][cH:5][cH:6][c:7]([CH2:8][OH:9])[cH:14]2)[O:15][CH2:16][CH2:17][O:18]1>CCN(CC)CC.CN(C)c1ccncc1.ClCCl.N#N>[CH3:1][C:2]1([c:3]2[n:4][cH:5][cH:6][c:7]([CH2:8][O:9][S:10]([CH3:11])(=[O:12])=[O:13])[cH:14]2)[O:15][CH2:16][CH2:17][O:18]1\"}"
},
"children": [
{
"id": "cmisc0aeb01v57qddsxlsnufd",
"routeId": "cmisc0aea01v37qddojcvcc59",
"moleculeId": "w5njjelnmdc2b0vlga7drjmd",
"parentId": "cmisc0aeb01v47qdd9bjqao85",
"reactionStepId": "bft8zk6jvhm6b8vn6dummq20",
"isLeaf": false,
"molecule": {
"id": "w5njjelnmdc2b0vlga7drjmd",
"inchikey": "DBGCNYCVLPWNSV-UHFFFAOYSA-N",
"smiles": "CC1(c2cc(CO)ccn2)OCCO1"
},
"reactionStep": {
"id": "bft8zk6jvhm6b8vn6dummq20",
"reactionHash": "66f1b417cffa983e95c0c39e06940d4657697a30b98c08824ecc60c83db57608",
"template": null,
"metadata": "{\"ID\":\"US20100331378A1;0368;994865\",\"rsmi\":\"CC(C)(C)[SiH2][O:9][C:8](C)(C)[c:7]1[cH:6][cH:5][n:4][c:3]([C:2]2([CH3:1])[O:11][CH2:12][CH2:13][O:14]2)[cH:10]1>C1CCOC1.CCCC[N+](CCCC)(CCCC)CCCC.CCOC(C)=O.N#N.F>[CH3:1][C:2]1([c:3]2[n:4][cH:5][cH:6][c:7]([CH2:8][OH:9])[cH:10]2)[O:11][CH2:12][CH2:13][O:14]1\"}"
},
"children": [
{
"id": "cmisc0aec01v77qddyc0oxsr6",
"routeId": "cmisc0aea01v37qddojcvcc59",
"moleculeId": "leu4vwhkrwoipv5e680zt0n5",
"parentId": "cmisc0aeb01v57qddsxlsnufd",
"reactionStepId": "lrvh1kyylsmi31w95c998kbs",
"isLeaf": false,
"molecule": {
"id": "leu4vwhkrwoipv5e680zt0n5",
"inchikey": "RPPANUNXKQVIAU-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[SiH2]OC(C)(C)c1ccnc(C2(C)OCCO2)c1"
},
"reactionStep": {
"id": "lrvh1kyylsmi31w95c998kbs",
"reactionHash": "4e334683cc24388038c32b109d75c55ee72b072cd043ed7553a32321ea286deb",
"template": null,
"metadata": "{\"ID\":\"US20100331378A1;0367;994864\",\"rsmi\":\"O[CH2:17][CH2:16][OH:15].[CH3:1][C:2]([CH3:3])([CH3:4])[SiH2:5][O:6][C:7]([CH3:8])([CH3:9])[c:10]1[cH:11][c:12]([C:13]([CH3:14])=[O:18])[n:19][cH:20][cH:21]1>COC(OC)OC.N#N.O=C(O)O.[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[SiH2:5][O:6][C:7]([CH3:8])([CH3:9])[c:10]1[cH:11][c:12]([C:13]2([CH3:14])[O:15][CH2:16][CH2:17][O:18]2)[n:19][cH:20][cH:21]1\"}"
},
"children": [
{
"id": "cmisc0aec01v87qddfpsgljrc",
"routeId": "cmisc0aea01v37qddojcvcc59",
"moleculeId": "l2su9rqrxz3y7l2b1l7wpp3y",
"parentId": "cmisc0aec01v77qddyc0oxsr6",
"reactionStepId": "t3g2qfxqws47vfsfn4loc3s9",
"isLeaf": false,
"molecule": {
"id": "l2su9rqrxz3y7l2b1l7wpp3y",
"inchikey": "YWYUOGDBXPTMEH-UHFFFAOYSA-N",
"smiles": "CC(=O)c1cc(C(C)(C)O[SiH2]C(C)(C)C)ccn1"
},
"reactionStep": {
"id": "t3g2qfxqws47vfsfn4loc3s9",
"reactionHash": "38250557aa1f74476a095c7a0191b6eab6bc435fef048e997ee2a151eab05c14",
"template": null,
"metadata": "{\"ID\":\"US20100331378A1;0366;994863\",\"rsmi\":\"Br[c:4]1[n:5][cH:6][cH:7][c:8]([C:9]([CH3:10])([CH3:11])[O:12][SiH2:13][C:14]([CH3:15])([CH3:16])[CH3:17])[cH:18]1.CN(C)[C:2]([CH3:1])=[O:3]>CCOCC.N#N.Cl.[Li]CCCC.N>[CH3:1][C:2](=[O:3])[c:4]1[n:5][cH:6][cH:7][c:8]([C:9]([CH3:10])([CH3:11])[O:12][SiH2:13][C:14]([CH3:15])([CH3:16])[CH3:17])[cH:18]1\"}"
},
"children": [
{
"id": "cmisc0aec01va7qddw7ahtmxt",
"routeId": "cmisc0aea01v37qddojcvcc59",
"moleculeId": "q0sunqbm2cu9ydlzzyi8zyww",
"parentId": "cmisc0aec01v87qddfpsgljrc",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "q0sunqbm2cu9ydlzzyi8zyww",
"inchikey": "FXHOOIRPVKKKFG-UHFFFAOYSA-N",
"smiles": "CC(=O)N(C)C"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0aec01vb7qdd0yk4pman",
"routeId": "cmisc0aea01v37qddojcvcc59",
"moleculeId": "y0qjv8l6n0cu8f7gqn6h7uwl",
"parentId": "cmisc0aec01v87qddfpsgljrc",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "y0qjv8l6n0cu8f7gqn6h7uwl",
"inchikey": "JDJGIWQZWNIBCJ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[SiH2]OC(C)(C)c1ccnc(Br)c1"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisc0aec01v97qddwvo4pu36",
"routeId": "cmisc0aea01v37qddojcvcc59",
"moleculeId": "tk01vcqvdbi91gdmuscr5z5t",
"parentId": "cmisc0aec01v77qddyc0oxsr6",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "tk01vcqvdbi91gdmuscr5z5t",
"inchikey": "LYCAIKOWRPUZTN-UHFFFAOYSA-N",
"smiles": "OCCO"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisc0aeb01v67qddbbtqlth5",
"routeId": "cmisc0aea01v37qddojcvcc59",
"moleculeId": "c4pcpmqw6bjh3g6q0hshj5f3",
"parentId": "cmisc0aeb01v47qdd9bjqao85",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "c4pcpmqw6bjh3g6q0hshj5f3",
"inchikey": "QARBMVPHQWIHKH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cl"
},
"reactionStep": null,
"children": []
}
]
}
}