Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(Cn1ccc(-c2ccccc2)n1)NCC1CCN(Cc2ccccc2)C1
InChiKey
FPXWSOZSYJHYIH-UHFFFAOYSA-N
Route Signature
eb878aaa40a118f81421370df65ec3b8bb5cc1848c6ec236f9f5a9c1c8740992
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0cx100uta8ddgxzwxlmk",
"signature": "19310b3003ec7fa7e343678f6bbabb0fae44c7acd552892521f39b1f35ea4d26",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0cx100uqa8dd9kqxvbeb",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-08575",
"moleculeId": "znoo1r3750t6va8c1mdevqtt",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "znoo1r3750t6va8c1mdevqtt",
"inchikey": "FPXWSOZSYJHYIH-UHFFFAOYSA-N",
"smiles": "O=C(Cn1ccc(-c2ccccc2)n1)NCC1CCN(Cc2ccccc2)C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 3
},
"rootNode": {
"id": "cmisc0cx200uua8ddwg8iony8",
"routeId": "cmisc0cx100uta8ddgxzwxlmk",
"moleculeId": "znoo1r3750t6va8c1mdevqtt",
"parentId": null,
"reactionStepId": "ohg7gz84od3u0zjfo4q3vmbo",
"isLeaf": false,
"molecule": {
"id": "znoo1r3750t6va8c1mdevqtt",
"inchikey": "FPXWSOZSYJHYIH-UHFFFAOYSA-N",
"smiles": "O=C(Cn1ccc(-c2ccccc2)n1)NCC1CCN(Cc2ccccc2)C1"
},
"reactionStep": {
"id": "ohg7gz84od3u0zjfo4q3vmbo",
"reactionHash": "3f93bb440eede1ea47559fe57fe1ba6c528ae5e08ad3b65dfe4b9e95b4f66be9",
"template": null,
"metadata": "{\"ID\":\"US06166015;;495781\",\"rsmi\":\"O[C:2](=[O:1])[CH2:3][n:4]1[cH:5][cH:6][c:7](-[c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[n:14]1.[NH2:15][CH2:16][CH:17]1[CH2:18][CH2:19][N:20]([CH2:21][c:22]2[cH:23][cH:24][cH:25][cH:26][cH:27]2)[CH2:28]1>NCC1CCN(Cc2ccc(Cl)c(Cl)c2)C1>[O:1]=[C:2]([CH2:3][n:4]1[cH:5][cH:6][c:7](-[c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[n:14]1)[NH:15][CH2:16][CH:17]1[CH2:18][CH2:19][N:20]([CH2:21][c:22]2[cH:23][cH:24][cH:25][cH:26][cH:27]2)[CH2:28]1\"}"
},
"children": [
{
"id": "cmisc0cx200uva8dd8ujc90oy",
"routeId": "cmisc0cx100uta8ddgxzwxlmk",
"moleculeId": "z6s64yllp5xklm4gn7mvknrv",
"parentId": "cmisc0cx200uua8ddwg8iony8",
"reactionStepId": "gt2r9n6srvbo2nwz5bcuxaos",
"isLeaf": false,
"molecule": {
"id": "z6s64yllp5xklm4gn7mvknrv",
"inchikey": "SUAKIVNGQVUKJA-UHFFFAOYSA-N",
"smiles": "NCC1CCN(Cc2ccccc2)C1"
},
"reactionStep": {
"id": "gt2r9n6srvbo2nwz5bcuxaos",
"reactionHash": "9c2853b22a67b2caecded44d39b973df8a3d209da835301c4153b30a6c1ede46",
"template": null,
"metadata": "{\"ID\":\"US06166015;;495766\",\"rsmi\":\"O=[C:2]([NH2:1])[CH:3]1[CH2:4][C:5](=O)[N:6]([CH2:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[CH2:14]1>C1CCOC1.[Al+3].[HH].[HH].[HH].[HH].[Li+]>[NH2:1][CH2:2][CH:3]1[CH2:4][CH2:5][N:6]([CH2:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[CH2:14]1\"}"
},
"children": [
{
"id": "cmisc0cx200uxa8dd032dgcrq",
"routeId": "cmisc0cx100uta8ddgxzwxlmk",
"moleculeId": "hi4ypv0qpwc9xcukmgci7ope",
"parentId": "cmisc0cx200uva8dd8ujc90oy",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "hi4ypv0qpwc9xcukmgci7ope",
"inchikey": "GXFFGHGZXQWFHG-UHFFFAOYSA-N",
"smiles": "NC(=O)C1CC(=O)N(Cc2ccccc2)C1"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisc0cx200uwa8dd7u64ikvw",
"routeId": "cmisc0cx100uta8ddgxzwxlmk",
"moleculeId": "e49i13ib2vpz1wjkmsk95xuz",
"parentId": "cmisc0cx200uua8ddwg8iony8",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "e49i13ib2vpz1wjkmsk95xuz",
"inchikey": "WLGJCAOQGPHLPW-UHFFFAOYSA-N",
"smiles": "O=C(O)Cn1ccc(-c2ccccc2)n1"
},
"reactionStep": null,
"children": []
}
]
}
}