Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCn1cc(-c2ccc(C)cc2)c2c(N)cccc21
InChiKey
ITAOZXOXISMFSI-UHFFFAOYSA-N
Route Signature
1ae403f8b90affd280fa3b86dd6908fc31d25256e0515a368508dde5d980dab1
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc006m01z819ddlq5bachs",
"signature": "1ae403f8b90affd280fa3b86dd6908fc31d25256e0515a368508dde5d980dab1",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0d0e0181a8dd96qrfsgl",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-04642",
"moleculeId": "fz4qa5pq4hf2typazs7h5hlz",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "fz4qa5pq4hf2typazs7h5hlz",
"inchikey": "ITAOZXOXISMFSI-UHFFFAOYSA-N",
"smiles": "CCn1cc(-c2ccc(C)cc2)c2c(N)cccc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisc006n01z919ddv9j4v53x",
"routeId": "cmisc006m01z819ddlq5bachs",
"moleculeId": "fz4qa5pq4hf2typazs7h5hlz",
"parentId": null,
"reactionStepId": "odz2mzegmgycmt32zce9dndo",
"isLeaf": false,
"molecule": {
"id": "fz4qa5pq4hf2typazs7h5hlz",
"inchikey": "ITAOZXOXISMFSI-UHFFFAOYSA-N",
"smiles": "CCn1cc(-c2ccc(C)cc2)c2c(N)cccc21"
},
"reactionStep": {
"id": "odz2mzegmgycmt32zce9dndo",
"reactionHash": "3c412fc3e5cbaadafb3bc59b2e53fd8a47ab06f8f37351c3b1e7921ceca9d6a8",
"template": null,
"metadata": "{\"ID\":\"US20100331297A1;0472;992419\",\"rsmi\":\"O=[N+:15]([O-])[c:14]1[c:13]2[c:5](-[c:6]3[cH:7][cH:8][c:9]([CH3:10])[cH:11][cH:12]3)[cH:4][n:3]([CH2:2][CH3:1])[c:19]2[cH:18][cH:17][cH:16]1>CCOC(C)=O.CO.[Pd]>[CH3:1][CH2:2][n:3]1[cH:4][c:5](-[c:6]2[cH:7][cH:8][c:9]([CH3:10])[cH:11][cH:12]2)[c:13]2[c:14]([NH2:15])[cH:16][cH:17][cH:18][c:19]12\"}"
},
"children": [
{
"id": "cmisc006n01za19ddqvzpfya4",
"routeId": "cmisc006m01z819ddlq5bachs",
"moleculeId": "qkr7vp2ofyzezqittyf6161j",
"parentId": "cmisc006n01z919ddv9j4v53x",
"reactionStepId": "n6vj90867xhm40ecd7ohczuz",
"isLeaf": false,
"molecule": {
"id": "qkr7vp2ofyzezqittyf6161j",
"inchikey": "UPJYGWZNWHIVEC-UHFFFAOYSA-N",
"smiles": "CCn1cc(-c2ccc(C)cc2)c2c([N+](=O)[O-])cccc21"
},
"reactionStep": {
"id": "n6vj90867xhm40ecd7ohczuz",
"reactionHash": "408b548c0d9860aa5a4fa678882b2f99e9c9a0d1761c0bbc97570d8275725d00",
"template": null,
"metadata": "{\"ID\":\"US20100331297A1;0470;992418\",\"rsmi\":\"Br[c:5]1[cH:4][n:3]([CH2:2][CH3:1])[c:21]2[c:13]1[c:14]([N+:15](=[O:16])[O-:17])[cH:18][cH:19][cH:20]2.OB(O)[c:6]1[cH:7][cH:8][c:9]([CH3:10])[cH:11][cH:12]1>COCCOC.O.O=C(O)O.[Na+].[Na+]>[CH3:1][CH2:2][n:3]1[cH:4][c:5](-[c:6]2[cH:7][cH:8][c:9]([CH3:10])[cH:11][cH:12]2)[c:13]2[c:14]([N+:15](=[O:16])[O-:17])[cH:18][cH:19][cH:20][c:21]12\"}"
},
"children": [
{
"id": "cmisc006n01zb19ddjoh53mxd",
"routeId": "cmisc006m01z819ddlq5bachs",
"moleculeId": "a9gz56tyygsnpbmh0giydpho",
"parentId": "cmisc006n01za19ddqvzpfya4",
"reactionStepId": "jq8efk9jha8ut5z7h3b6c4wl",
"isLeaf": false,
"molecule": {
"id": "a9gz56tyygsnpbmh0giydpho",
"inchikey": "ZCBJHQPBZUPJOS-UHFFFAOYSA-N",
"smiles": "CCn1cc(Br)c2c([N+](=O)[O-])cccc21"
},
"reactionStep": {
"id": "jq8efk9jha8ut5z7h3b6c4wl",
"reactionHash": "53c91f82034d7ab234cb24906f2c492b3a3e4e4480ba2fbd8e31db96217e83d0",
"template": null,
"metadata": "{\"ID\":\"US20100331297A1;0468;992417\",\"rsmi\":\"O=C1CCC(=O)N1[Br:6].[CH3:1][CH2:2][n:3]1[cH:4][cH:5][c:7]2[c:8]([N+:9](=[O:10])[O-:11])[cH:12][cH:13][cH:14][c:15]12>C1CCOC1>[CH3:1][CH2:2][n:3]1[cH:4][c:5]([Br:6])[c:7]2[c:8]([N+:9](=[O:10])[O-:11])[cH:12][cH:13][cH:14][c:15]12\"}"
},
"children": [
{
"id": "cmisc006n01zd19dd2lrdc3gg",
"routeId": "cmisc006m01z819ddlq5bachs",
"moleculeId": "y85ci1anhtkunz6c88pzyjp4",
"parentId": "cmisc006n01zb19ddjoh53mxd",
"reactionStepId": "aj560zylf95orx5vzbuix2ea",
"isLeaf": false,
"molecule": {
"id": "y85ci1anhtkunz6c88pzyjp4",
"inchikey": "KYHWOTSHMZSQMZ-UHFFFAOYSA-N",
"smiles": "CCn1ccc2c([N+](=O)[O-])cccc21"
},
"reactionStep": {
"id": "aj560zylf95orx5vzbuix2ea",
"reactionHash": "15959d4b5e0343349c181e2b5898bbe626b01eab9068dcfc940f5f4f1c961c71",
"template": null,
"metadata": "{\"ID\":\"US20100331297A1;0466;992416\",\"rsmi\":\"I[CH2:2][CH3:1].[nH:3]1[cH:4][cH:5][c:6]2[c:7]([N+:8](=[O:9])[O-:10])[cH:11][cH:12][cH:13][c:14]12>CC(C)=O.Cc1ccccc1.[K+].O>[CH3:1][CH2:2][n:3]1[cH:4][cH:5][c:6]2[c:7]([N+:8](=[O:9])[O-:10])[cH:11][cH:12][cH:13][c:14]12\"}"
},
"children": [
{
"id": "cmisc006n01zf19ddrn0o7xej",
"routeId": "cmisc006m01z819ddlq5bachs",
"moleculeId": "cvxk5awy9cqfvyf8h37ho2c0",
"parentId": "cmisc006n01zd19dd2lrdc3gg",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "cvxk5awy9cqfvyf8h37ho2c0",
"inchikey": "HVTICUPFWKNHNG-UHFFFAOYSA-N",
"smiles": "CCI"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc006n01zg19ddrigfibha",
"routeId": "cmisc006m01z819ddlq5bachs",
"moleculeId": "tjwtavc2nj1dar055r49ifpd",
"parentId": "cmisc006n01zd19dd2lrdc3gg",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "tjwtavc2nj1dar055r49ifpd",
"inchikey": "LAVZKLJDKGRZJG-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cccc2[nH]ccc12"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisc006n01ze19dd3m8x4dgh",
"routeId": "cmisc006m01z819ddlq5bachs",
"moleculeId": "lk19umm8fdaaxtl1jqdxm7dp",
"parentId": "cmisc006n01zb19ddjoh53mxd",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "lk19umm8fdaaxtl1jqdxm7dp",
"inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Br"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisc006n01zc19dd18slot0g",
"routeId": "cmisc006m01z819ddlq5bachs",
"moleculeId": "ar4gmeo7oojkczu0kqp9l4td",
"parentId": "cmisc006n01za19ddqvzpfya4",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "ar4gmeo7oojkczu0kqp9l4td",
"inchikey": "BIWQNIMLAISTBV-UHFFFAOYSA-N",
"smiles": "Cc1ccc(B(O)O)cc1"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}