Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN1Cc2c(Br)cccc2NS1(=O)=O
InChiKey
IVGUUMKLOOVRLN-UHFFFAOYSA-N
Route Content Hash
50ccb2a7b8156b7ad3baf20759f6cc85e68fa0b4f15a8d62d0d6693a7d6363bb
Route Signature
a0f6f9879f0ac74ea74be795802ad9e340145a4098fe500ffaf28721706831ad
Synthesis route with 5 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzx1101clzfddrkm2pgvo",
"signature": "a0f6f9879f0ac74ea74be795802ad9e340145a4098fe500ffaf28721706831ad",
"contentHash": "50ccb2a7b8156b7ad3baf20759f6cc85e68fa0b4f15a8d62d0d6693a7d6363bb",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisc0g1601tsboddsff4a8o6",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-03796",
"moleculeId": "zmg76xh4nst42af2seutreyj",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "zmg76xh4nst42af2seutreyj",
"inchikey": "IVGUUMKLOOVRLN-UHFFFAOYSA-N",
"smiles": "CN1Cc2c(Br)cccc2NS1(=O)=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 4
},
"rootNode": {
"id": "cmisbzx1201cmzfddj431b7dh",
"routeId": "cmisbzx1101clzfddrkm2pgvo",
"moleculeId": "zmg76xh4nst42af2seutreyj",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070149510A1;0284;467665\",\"rsmi\":\"N[S:12]([NH2:11])(=[O:13])=[O:14].N[c:5]1[c:4]([CH2:3][NH:2][CH3:1])[c:9]([Br:10])[cH:8][cH:7][cH:6]1>c1ccncc1>[CH3:1][N:2]1[CH2:3][c:4]2[c:5]([cH:6][cH:7][cH:8][c:9]2[Br:10])[NH:11][S:12]1(=[O:13])=[O:14]\"}",
"molecule": {
"id": "zmg76xh4nst42af2seutreyj",
"inchikey": "IVGUUMKLOOVRLN-UHFFFAOYSA-N",
"smiles": "CN1Cc2c(Br)cccc2NS1(=O)=O"
},
"children": [
{
"id": "cmisbzx1201cnzfddwy9hdq8y",
"routeId": "cmisbzx1101clzfddrkm2pgvo",
"moleculeId": "gpvg8e9lgcxn1z5r1g7r698f",
"parentId": "cmisbzx1201cmzfddj431b7dh",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070149510A1;0253;467661\",\"rsmi\":\"CC(C)(C)OC(=O)[N:2]([CH3:1])[CH2:3][c:4]1[c:5]([NH2:6])[cH:7][cH:8][cH:9][c:10]1[Br:11]>CCO.CCOC(C)=O.Cl.O=C(O)O.[Na+]>[CH3:1][NH:2][CH2:3][c:4]1[c:5]([NH2:6])[cH:7][cH:8][cH:9][c:10]1[Br:11]\"}",
"molecule": {
"id": "gpvg8e9lgcxn1z5r1g7r698f",
"inchikey": "GQVVUUVQKDEZEA-UHFFFAOYSA-N",
"smiles": "CNCc1c(N)cccc1Br"
},
"children": [
{
"id": "cmisbzx1201cpzfddpsn3v99z",
"routeId": "cmisbzx1101clzfddrkm2pgvo",
"moleculeId": "k3t4lbov6r0zo4p3ut7fvv4a",
"parentId": "cmisbzx1201cnzfddwy9hdq8y",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070149510A1;0251;467660\",\"rsmi\":\"O=[N+:6]([O-])[c:5]1[c:4]([CH2:3][N:2]([CH3:1])[C:12](=[O:13])[O:14][C:15]([CH3:16])([CH3:17])[CH3:18])[c:10]([Br:11])[cH:9][cH:8][cH:7]1>NN>[CH3:1][N:2]([CH2:3][c:4]1[c:5]([NH2:6])[cH:7][cH:8][cH:9][c:10]1[Br:11])[C:12](=[O:13])[O:14][C:15]([CH3:16])([CH3:17])[CH3:18]\"}",
"molecule": {
"id": "k3t4lbov6r0zo4p3ut7fvv4a",
"inchikey": "JBJXIXKCVYWJDD-UHFFFAOYSA-N",
"smiles": "CN(Cc1c(N)cccc1Br)C(=O)OC(C)(C)C"
},
"children": [
{
"id": "cmisbzx1201cqzfddmrsdh5x3",
"routeId": "cmisbzx1101clzfddrkm2pgvo",
"moleculeId": "z36hghu2anthpzm6fbht5c03",
"parentId": "cmisbzx1201cpzfddpsn3v99z",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070149510A1;0249;467659\",\"rsmi\":\"Br[CH2:3][c:4]1[c:5]([Br:6])[cH:7][cH:8][cH:9][c:10]1[N+:11](=[O:12])[O-:13].[CH3:1][NH:2][C:14](=[O:15])[O:16][C:17]([CH3:18])([CH3:19])[CH3:20]>CN(C)C=O.[HH].[Na+]>[CH3:1][N:2]([CH2:3][c:4]1[c:5]([Br:6])[cH:7][cH:8][cH:9][c:10]1[N+:11](=[O:12])[O-:13])[C:14](=[O:15])[O:16][C:17]([CH3:18])([CH3:19])[CH3:20]\"}",
"molecule": {
"id": "z36hghu2anthpzm6fbht5c03",
"inchikey": "RDJSMZOMBDWYRJ-UHFFFAOYSA-N",
"smiles": "CN(Cc1c(Br)cccc1[N+](=O)[O-])C(=O)OC(C)(C)C"
},
"children": [
{
"id": "cmisbzx1201crzfddomcs5hkq",
"routeId": "cmisbzx1101clzfddrkm2pgvo",
"moleculeId": "ypzvzfz1qi92uigoiu4ab0dc",
"parentId": "cmisbzx1201cqzfddmrsdh5x3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070149510A1;0175;467652\",\"rsmi\":\"CC(C)(C)OC(=O)O[C:3](=[O:4])[O:5][C:6]([CH3:7])([CH3:8])[CH3:9].[CH3:1][NH2:2]>C1CCOC1>[CH3:1][NH:2][C:3](=[O:4])[O:5][C:6]([CH3:7])([CH3:8])[CH3:9]\"}",
"molecule": {
"id": "ypzvzfz1qi92uigoiu4ab0dc",
"inchikey": "JHLVEBNWCCKSGY-UHFFFAOYSA-N",
"smiles": "CNC(=O)OC(C)(C)C"
},
"children": [
{
"id": "cmisbzx1301ctzfddgnslhk8q",
"routeId": "cmisbzx1101clzfddrkm2pgvo",
"moleculeId": "fqrb2g3v55yvlrjtvwohryhl",
"parentId": "cmisbzx1201crzfddomcs5hkq",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fqrb2g3v55yvlrjtvwohryhl",
"inchikey": "DYHSDKLCOJIUFX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C"
},
"children": []
},
{
"id": "cmisbzx1301cuzfdds34ebnd4",
"routeId": "cmisbzx1101clzfddrkm2pgvo",
"moleculeId": "iw8ufzc5gejsbk91qcweo557",
"parentId": "cmisbzx1201crzfddomcs5hkq",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "iw8ufzc5gejsbk91qcweo557",
"inchikey": "BAVYZALUXZFZLV-UHFFFAOYSA-N",
"smiles": "CN"
},
"children": []
}
]
},
{
"id": "cmisbzx1201cszfdd1gecdu6p",
"routeId": "cmisbzx1101clzfddrkm2pgvo",
"moleculeId": "y98pij43j132uzn2gazy3p85",
"parentId": "cmisbzx1201cqzfddmrsdh5x3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070149510A1;0177;467653\",\"rsmi\":\"O=C1CCC(=O)N1[Br:12].[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][cH:6][cH:7][c:8]([Br:9])[c:10]1[CH3:11]>ClC(Cl)(Cl)Cl.O=C(OOC(=O)c1ccccc1)c1ccccc1>[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][cH:6][cH:7][c:8]([Br:9])[c:10]1[CH2:11][Br:12]\"}",
"molecule": {
"id": "y98pij43j132uzn2gazy3p85",
"inchikey": "JCBTXEUYUWGIMU-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cccc(Br)c1CBr"
},
"children": [
{
"id": "cmisbzx1301cvzfdd3aker9b0",
"routeId": "cmisbzx1101clzfddrkm2pgvo",
"moleculeId": "tvvs2y6ixpud643fhixcoxpl",
"parentId": "cmisbzx1201cszfdd1gecdu6p",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "tvvs2y6ixpud643fhixcoxpl",
"inchikey": "LYTNSGFSAXWBCA-UHFFFAOYSA-N",
"smiles": "Cc1c(Br)cccc1[N+](=O)[O-]"
},
"children": []
},
{
"id": "cmisbzx1301cwzfdd9eld1le3",
"routeId": "cmisbzx1101clzfddrkm2pgvo",
"moleculeId": "lk19umm8fdaaxtl1jqdxm7dp",
"parentId": "cmisbzx1201cszfdd1gecdu6p",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lk19umm8fdaaxtl1jqdxm7dp",
"inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Br"
},
"children": []
}
]
}
]
}
]
}
]
},
{
"id": "cmisbzx1201cozfddmk9ghj02",
"routeId": "cmisbzx1101clzfddrkm2pgvo",
"moleculeId": "onsekmwqfa9u32r580purghz",
"parentId": "cmisbzx1201cmzfddj431b7dh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "onsekmwqfa9u32r580purghz",
"inchikey": "NVBFHJWHLNUMCV-UHFFFAOYSA-N",
"smiles": "NS(N)(=O)=O"
},
"children": []
}
]
}
}