Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CCC1)C2c1ccc(Sc2nc3cc(Cl)c(Cl)cc3[nH]2)o1
InChiKey
XELXRZFQBYPECO-UHFFFAOYSA-N
Route Signature
96cbca551a27ab26cb9d62e472eeea20c26e75d254ef74170db40037b156eec6
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_cf9edc7d62f83ca582d91f76",
"signature": "96cbca551a27ab26cb9d62e472eeea20c26e75d254ef74170db40037b156eec6",
"contentHash": "a0b4c399c0d0362ce911550e150d1d45a05f4889ddf04813f5e97c75cd49c546",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_bfae82c83d0cb21ef162955d",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-07849",
"moleculeId": "sa_a1d95b56c40dbbe80265aaec",
"smiles": "CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CCC1)C2c1ccc(Sc2nc3cc(Cl)c(Cl)cc3[nH]2)o1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_a1d95b56c40dbbe80265aaec",
"inchikey": "XELXRZFQBYPECO-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CCC1)C2c1ccc(Sc2nc3cc(Cl)c(Cl)cc3[nH]2)o1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16277",
"routeId": "sa_cf9edc7d62f83ca582d91f76",
"moleculeId": "sa_a1d95b56c40dbbe80265aaec",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_a1d95b56c40dbbe80265aaec",
"inchikey": "XELXRZFQBYPECO-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CCC1)C2c1ccc(Sc2nc3cc(Cl)c(Cl)cc3[nH]2)o1"
},
"smiles": "CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CCC1)C2c1ccc(Sc2nc3cc(Cl)c(Cl)cc3[nH]2)o1",
"reactionStepId": "sa_0b29dc0adedfa17be799f37d",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20080261969A1;0326;622332\",\"rsmi\":\"O=[C:9]1[CH2:10][C:11](=[O:12])[CH2:13][CH2:14][CH2:15]1.O=[CH:16][c:17]1[cH:18][cH:19][c:20]([S:21][c:22]2[n:23][c:24]3[c:25]([cH:26][c:27]([Cl:28])[c:29]([Cl:30])[cH:31]3)[nH:32]2)[o:33]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([NH2:8])[cH:34][cH:35][nH:36]1>CCCCO>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]2[c:34]([cH:35][nH:36]1)[CH:16]([c:17]1[cH:18][cH:19][c:20]([S:21][c:22]3[n:23][c:24]4[c:25]([cH:26][c:27]([Cl:28])[c:29]([Cl:30])[cH:31]4)[nH:32]3)[o:33]1)[C:10]1=[C:9]([NH:8]2)[CH2:15][CH2:14][CH2:13][C:11]1=[O:12]\"},\"mapped_reaction_smiles\":\"O=[C:9]1[CH2:10][C:11](=[O:12])[CH2:13][CH2:14][CH2:15]1.O=[CH:16][c:17]1[cH:18][cH:19][c:20]([S:21][c:22]2[n:23][c:24]3[c:25]([cH:26][c:27]([Cl:28])[c:29]([Cl:30])[cH:31]3)[nH:32]2)[o:33]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([NH2:8])[cH:34][cH:35][nH:36]1>CCCCO>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]2[c:34]([cH:35][nH:36]1)[CH:16]([c:17]1[cH:18][cH:19][c:20]([S:21][c:22]3[n:23][c:24]4[c:25]([cH:26][c:27]([Cl:28])[c:29]([Cl:30])[cH:31]4)[nH:32]3)[o:33]1)[C:10]1=[C:9]([NH:8]2)[CH2:15][CH2:14][CH2:13][C:11]1=[O:12]\"}",
"reactionStep": {
"id": "sa_0b29dc0adedfa17be799f37d",
"reactionHash": "aef68851891cff49bb1858f90f6ee58d0fb9f75bbf0b50471022053d8cbd7c46"
},
"children": [
{
"id": "16278",
"routeId": "sa_cf9edc7d62f83ca582d91f76",
"moleculeId": "sa_e86c6f3fbd5e271df26d3af2",
"parentId": "16277",
"isLeaf": true,
"molecule": {
"id": "sa_e86c6f3fbd5e271df26d3af2",
"inchikey": "HJSLFCCWAKVHIW-UHFFFAOYSA-N",
"smiles": "O=C1CCCC(=O)C1"
},
"smiles": "O=C1CCCC(=O)C1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16279",
"routeId": "sa_cf9edc7d62f83ca582d91f76",
"moleculeId": "sa_65037f44877931403e146fba",
"parentId": "16277",
"isLeaf": false,
"molecule": {
"id": "sa_65037f44877931403e146fba",
"inchikey": "RVGZRPYPSWZDID-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc(Sc2nc3cc(Cl)c(Cl)cc3[nH]2)o1"
},
"smiles": "O=Cc1ccc(Sc2nc3cc(Cl)c(Cl)cc3[nH]2)o1",
"reactionStepId": "sa_3119e6deb47263acad811408",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20080261969A1;0325;622331\",\"rsmi\":\"O=[N+]([O-])[c:6]1[cH:5][cH:4][c:3]([CH:2]=[O:1])[o:19]1.[SH:7][c:8]1[n:9][c:10]2[c:11]([cH:12][c:13]([Cl:14])[c:15]([Cl:16])[cH:17]2)[nH:18]1>C1CCOC1.[HH].[Na+]>[O:1]=[CH:2][c:3]1[cH:4][cH:5][c:6]([S:7][c:8]2[n:9][c:10]3[c:11]([cH:12][c:13]([Cl:14])[c:15]([Cl:16])[cH:17]3)[nH:18]2)[o:19]1\"},\"mapped_reaction_smiles\":\"O=[N+]([O-])[c:6]1[cH:5][cH:4][c:3]([CH:2]=[O:1])[o:19]1.[SH:7][c:8]1[n:9][c:10]2[c:11]([cH:12][c:13]([Cl:14])[c:15]([Cl:16])[cH:17]2)[nH:18]1>C1CCOC1.[HH].[Na+]>[O:1]=[CH:2][c:3]1[cH:4][cH:5][c:6]([S:7][c:8]2[n:9][c:10]3[c:11]([cH:12][c:13]([Cl:14])[c:15]([Cl:16])[cH:17]3)[nH:18]2)[o:19]1\"}",
"reactionStep": {
"id": "sa_3119e6deb47263acad811408",
"reactionHash": "8c5c6a969aa0b94fbe049d3c7b2fa24248ef1b19a834d8d4a581656c008b63e9"
},
"children": [
{
"id": "16280",
"routeId": "sa_cf9edc7d62f83ca582d91f76",
"moleculeId": "sa_98495f14bb9f369bc3f27fe3",
"parentId": "16279",
"isLeaf": true,
"molecule": {
"id": "sa_98495f14bb9f369bc3f27fe3",
"inchikey": "AFDOMGKBKBKUHB-UHFFFAOYSA-N",
"smiles": "Sc1nc2cc(Cl)c(Cl)cc2[nH]1"
},
"smiles": "Sc1nc2cc(Cl)c(Cl)cc2[nH]1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16281",
"routeId": "sa_cf9edc7d62f83ca582d91f76",
"moleculeId": "sa_ec4495f081e25f0d690d0a22",
"parentId": "16279",
"isLeaf": true,
"molecule": {
"id": "sa_ec4495f081e25f0d690d0a22",
"inchikey": "SXINBFXPADXIEY-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc([N+](=O)[O-])o1"
},
"smiles": "O=Cc1ccc([N+](=O)[O-])o1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "16282",
"routeId": "sa_cf9edc7d62f83ca582d91f76",
"moleculeId": "sa_061376cbc56ccedf04cb49d0",
"parentId": "16277",
"isLeaf": true,
"molecule": {
"id": "sa_061376cbc56ccedf04cb49d0",
"inchikey": "SPNDLEQTZLQLTA-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1[nH]ccc1N"
},
"smiles": "CCOC(=O)c1[nH]ccc1N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}