Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1nc2c(B(O)O)cc(N3CCOCC3)cc2n1Cc1cccc(Cl)c1
InChiKey
HACQMXFCZYOOFX-UHFFFAOYSA-N
Route Content Hash
5b9d899cc20ffe8ca7daa7938637317a38dc908bf5ba35cac97e9ab815e90374
Route Signature
6ac1b87322678604e8b1780ed98bda2b37daeb9370efe96c5df47e72659993d6
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc009k02at19ddrxylutcl",
"signature": "6ac1b87322678604e8b1780ed98bda2b37daeb9370efe96c5df47e72659993d6",
"contentHash": "5b9d899cc20ffe8ca7daa7938637317a38dc908bf5ba35cac97e9ab815e90374",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0d1w01efa8dd28p5p4t6",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-00840",
"moleculeId": "sj2s39ivzkh31zjeskwerdpw",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "sj2s39ivzkh31zjeskwerdpw",
"inchikey": "HACQMXFCZYOOFX-UHFFFAOYSA-N",
"smiles": "Cc1nc2c(B(O)O)cc(N3CCOCC3)cc2n1Cc1cccc(Cl)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc009l02au19ddgtv6noog",
"routeId": "cmisc009k02at19ddrxylutcl",
"moleculeId": "sj2s39ivzkh31zjeskwerdpw",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08778937B2;0228;1482644\",\"rsmi\":\"Br[c:15]1[c:4]2[n:3][c:2]([CH3:1])[n:19]([CH2:20][c:21]3[cH:22][c:23]([Cl:24])[cH:25][cH:26][cH:27]3)[c:5]2[cH:6][c:7]([N:8]2[CH2:9][CH2:10][O:11][CH2:12][CH2:13]2)[cH:14]1.CO[B:16]([O:17]C)[O:18]C>>[CH3:1][c:2]1[n:3][c:4]2[c:5]([cH:6][c:7]([N:8]3[CH2:9][CH2:10][O:11][CH2:12][CH2:13]3)[cH:14][c:15]2[B:16]([OH:17])[OH:18])[n:19]1[CH2:20][c:21]1[cH:22][c:23]([Cl:24])[cH:25][cH:26][cH:27]1\"}",
"molecule": {
"id": "sj2s39ivzkh31zjeskwerdpw",
"inchikey": "HACQMXFCZYOOFX-UHFFFAOYSA-N",
"smiles": "Cc1nc2c(B(O)O)cc(N3CCOCC3)cc2n1Cc1cccc(Cl)c1"
},
"children": [
{
"id": "cmisc009l02av19ddq96dtefl",
"routeId": "cmisc009k02at19ddrxylutcl",
"moleculeId": "akho0d8fx632y5ypnou3jsp2",
"parentId": "cmisc009l02au19ddgtv6noog",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "akho0d8fx632y5ypnou3jsp2",
"inchikey": "WRECIMRULFAWHA-UHFFFAOYSA-N",
"smiles": "COB(OC)OC"
},
"children": []
},
{
"id": "cmisc009m02aw19ddx0h743ou",
"routeId": "cmisc009k02at19ddrxylutcl",
"moleculeId": "ibcu9rkpoflr3nlbs8q2ex6n",
"parentId": "cmisc009l02au19ddgtv6noog",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08778937B2;0227;1482643\",\"rsmi\":\"Br[CH2:18][c:19]1[cH:20][c:21]([Cl:22])[cH:23][cH:24][cH:25]1.[CH3:1][c:2]1[n:3][c:4]2[c:5]([cH:6][c:7]([N:8]3[CH2:9][CH2:10][O:11][CH2:12][CH2:13]3)[cH:14][c:15]2[Br:16])[nH:17]1>CN(C)C=O.O.O=C(O)O.[K+].[K+]>[CH3:1][c:2]1[n:3][c:4]2[c:5]([cH:6][c:7]([N:8]3[CH2:9][CH2:10][O:11][CH2:12][CH2:13]3)[cH:14][c:15]2[Br:16])[n:17]1[CH2:18][c:19]1[cH:20][c:21]([Cl:22])[cH:23][cH:24][cH:25]1\"}",
"molecule": {
"id": "ibcu9rkpoflr3nlbs8q2ex6n",
"inchikey": "OGIAHDFTAPJDKD-UHFFFAOYSA-N",
"smiles": "Cc1nc2c(Br)cc(N3CCOCC3)cc2n1Cc1cccc(Cl)c1"
},
"children": [
{
"id": "cmisc009m02ax19ddyievnmfr",
"routeId": "cmisc009k02at19ddrxylutcl",
"moleculeId": "cssnmob8s38yeg0jpp1kcezm",
"parentId": "cmisc009m02aw19ddx0h743ou",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08778937B2;0174;1482627\",\"rsmi\":\"Br[CH2:9][CH2:10][O:11][CH2:12][CH2:13]Br.[CH3:1][c:2]1[n:3][c:4]2[c:5]([cH:6][c:7]([NH2:8])[cH:14][c:15]2[Br:16])[nH:17]1>CCN(C(C)C)C(C)C.O.OCCO>[CH3:1][c:2]1[n:3][c:4]2[c:5]([cH:6][c:7]([N:8]3[CH2:9][CH2:10][O:11][CH2:12][CH2:13]3)[cH:14][c:15]2[Br:16])[nH:17]1\"}",
"molecule": {
"id": "cssnmob8s38yeg0jpp1kcezm",
"inchikey": "UAZXISFGUILYFO-UHFFFAOYSA-N",
"smiles": "Cc1nc2c(Br)cc(N3CCOCC3)cc2[nH]1"
},
"children": [
{
"id": "cmisc009m02az19ddrc7y5n0i",
"routeId": "cmisc009k02at19ddrxylutcl",
"moleculeId": "xz0prtfxk2aa65dhf3risipn",
"parentId": "cmisc009m02ax19ddyievnmfr",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xz0prtfxk2aa65dhf3risipn",
"inchikey": "FOZVXADQAHVUSV-UHFFFAOYSA-N",
"smiles": "BrCCOCCBr"
},
"children": []
},
{
"id": "cmisc009m02b019dde2pgjoy7",
"routeId": "cmisc009k02at19ddrxylutcl",
"moleculeId": "m10u7rw1poc40eabymu33nh1",
"parentId": "cmisc009m02ax19ddyievnmfr",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08778937B2;0173;1482626\",\"rsmi\":\"O=[N+:8]([O-])[c:7]1[cH:6][c:5]2[c:4]([n:3][c:2]([CH3:1])[nH:12]2)[c:10]([Br:11])[cH:9]1>CO.Cl.Cl[Sn]Cl.O.O>[CH3:1][c:2]1[n:3][c:4]2[c:5]([cH:6][c:7]([NH2:8])[cH:9][c:10]2[Br:11])[nH:12]1\"}",
"molecule": {
"id": "m10u7rw1poc40eabymu33nh1",
"inchikey": "MEMLMNQGUZOILD-UHFFFAOYSA-N",
"smiles": "Cc1nc2c(Br)cc(N)cc2[nH]1"
},
"children": [
{
"id": "cmisc009m02b119dds7srhzm7",
"routeId": "cmisc009k02at19ddrxylutcl",
"moleculeId": "oeqtafau8qd1prhxvbfykkvv",
"parentId": "cmisc009m02b019dde2pgjoy7",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08778937B2;0171;1482625\",\"rsmi\":\"O=[C:2](O)[CH3:1].[NH2:3][c:4]1[c:5]([NH2:14])[cH:6][c:7]([N+:8](=[O:9])[O-:10])[cH:11][c:12]1[Br:13]>>[CH3:1][c:2]1[n:3][c:4]2[c:5]([cH:6][c:7]([N+:8](=[O:9])[O-:10])[cH:11][c:12]2[Br:13])[nH:14]1\"}",
"molecule": {
"id": "oeqtafau8qd1prhxvbfykkvv",
"inchikey": "SBOOLKHVGYCXBN-UHFFFAOYSA-N",
"smiles": "Cc1nc2c(Br)cc([N+](=O)[O-])cc2[nH]1"
},
"children": [
{
"id": "cmisc009m02b219ddj35mxrul",
"routeId": "cmisc009k02at19ddrxylutcl",
"moleculeId": "xtizj8ylgd6ik8ysus7j3rqr",
"parentId": "cmisc009m02b119dds7srhzm7",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xtizj8ylgd6ik8ysus7j3rqr",
"inchikey": "QTBSBXVTEAMEQO-UHFFFAOYSA-N",
"smiles": "CC(=O)O"
},
"children": []
},
{
"id": "cmisc009m02b319ddex566x86",
"routeId": "cmisc009k02at19ddrxylutcl",
"moleculeId": "u5wcxa3vlkeodlpv1hq9fgti",
"parentId": "cmisc009m02b119dds7srhzm7",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "u5wcxa3vlkeodlpv1hq9fgti",
"inchikey": "ZMIPOEDYIVSXNT-UHFFFAOYSA-N",
"smiles": "Nc1cc([N+](=O)[O-])cc(Br)c1N"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisc009m02ay19dddupjq0wc",
"routeId": "cmisc009k02at19ddrxylutcl",
"moleculeId": "byn8m2pp10c8fdg4mykslfcw",
"parentId": "cmisc009m02aw19ddx0h743ou",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "byn8m2pp10c8fdg4mykslfcw",
"inchikey": "LZIYAIRGDHSVED-UHFFFAOYSA-N",
"smiles": "Clc1cccc(CBr)c1"
},
"children": []
}
]
}
]
}
}