Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(Cn1nc(I)c2c(Cl)c(-c3ccccc3)nnc21)N1CC[C@@H](F)C1
InChiKey
WDUDUVJYHOVAOH-LLVKDONJSA-N
Route Signature
9fd02eb1bf7dffc9a32b05423606c786c83eb60762d94b247250703ed9d04f7e
Synthesis route with 2 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07l100845idd6ua6iaa2",
"signature": "9fd02eb1bf7dffc9a32b05423606c786c83eb60762d94b247250703ed9d04f7e",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc07l100835iddxz5nm260",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-05717",
"moleculeId": "fqcgmyovnhgeoyuf72vr8867",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "fqcgmyovnhgeoyuf72vr8867",
"inchikey": "WDUDUVJYHOVAOH-LLVKDONJSA-N",
"smiles": "O=C(Cn1nc(I)c2c(Cl)c(-c3ccccc3)nnc21)N1CC[C@@H](F)C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07l100855iddp4cwxf91",
"routeId": "cmisc07l100845idd6ua6iaa2",
"moleculeId": "fqcgmyovnhgeoyuf72vr8867",
"parentId": null,
"reactionStepId": "muyy2b977x5pj05o5ftpq4v3",
"isLeaf": false,
"molecule": {
"id": "fqcgmyovnhgeoyuf72vr8867",
"inchikey": "WDUDUVJYHOVAOH-LLVKDONJSA-N",
"smiles": "O=C(Cn1nc(I)c2c(Cl)c(-c3ccccc3)nnc21)N1CC[C@@H](F)C1"
},
"reactionStep": {
"id": "muyy2b977x5pj05o5ftpq4v3",
"reactionHash": "f1ec30687e2cff938b4ef0fbe4ed90da1a9073e184850d54d2d058b3aa993f2b",
"template": null,
"metadata": "{\"ID\":\"US20160272647A1;0379;1937850\",\"rsmi\":\"Cl[CH2:3][C:2](=[O:1])[N:21]1[CH2:22][CH2:23][C@@H:24]([F:25])[CH2:26]1.[nH:4]1[n:5][c:6]([I:7])[c:8]2[c:9]([Cl:10])[c:11](-[c:12]3[cH:13][cH:14][cH:15][cH:16][cH:17]3)[n:18][n:19][c:20]12>CCOC(C)=O.CN(C)C=O.Cl.[HH].[Li+].[Na+]>[O:1]=[C:2]([CH2:3][n:4]1[n:5][c:6]([I:7])[c:8]2[c:9]([Cl:10])[c:11](-[c:12]3[cH:13][cH:14][cH:15][cH:16][cH:17]3)[n:18][n:19][c:20]12)[N:21]1[CH2:22][CH2:23][C@@H:24]([F:25])[CH2:26]1\"}"
},
"children": [
{
"id": "cmisc07l100865iddyrszkvjk",
"routeId": "cmisc07l100845idd6ua6iaa2",
"moleculeId": "npc4q4se2hzzwuanm9lmmvcg",
"parentId": "cmisc07l100855iddp4cwxf91",
"reactionStepId": "yfq9qykobumdu6fk7p9hwo1g",
"isLeaf": false,
"molecule": {
"id": "npc4q4se2hzzwuanm9lmmvcg",
"inchikey": "OCVLQIQSFZLXGW-UHFFFAOYSA-N",
"smiles": "Clc1c(-c2ccccc2)nnc2[nH]nc(I)c12"
},
"reactionStep": {
"id": "yfq9qykobumdu6fk7p9hwo1g",
"reactionHash": "b7deade2d2a6fe8610668bbdaf921dc07b7e0a34b74cfc54005db8a49b554175",
"template": null,
"metadata": "{\"ID\":\"US20160272647A1;0296;1937841\",\"rsmi\":\"O=C1CCC(=O)N1[I:5].[Cl:1][c:2]1[c:3]2[cH:4][n:6][nH:7][c:8]2[n:9][n:10][c:11]1-[c:12]1[cH:13][cH:14][cH:15][cH:16][cH:17]1>CC#N>[Cl:1][c:2]1[c:3]2[c:4]([I:5])[n:6][nH:7][c:8]2[n:9][n:10][c:11]1-[c:12]1[cH:13][cH:14][cH:15][cH:16][cH:17]1\"}"
},
"children": [
{
"id": "cmisc07l200885idd03n653jq",
"routeId": "cmisc07l100845idd6ua6iaa2",
"moleculeId": "q0tkisw9keon01f84ajc5dll",
"parentId": "cmisc07l100865iddyrszkvjk",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "q0tkisw9keon01f84ajc5dll",
"inchikey": "MJZJFHKRZLUKKG-UHFFFAOYSA-N",
"smiles": "Clc1c(-c2ccccc2)nnc2[nH]ncc12"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc07l200895iddmie480br",
"routeId": "cmisc07l100845idd6ua6iaa2",
"moleculeId": "dndux6eniva25g9lmb531lmq",
"parentId": "cmisc07l100865iddyrszkvjk",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "dndux6eniva25g9lmb531lmq",
"inchikey": "LQZMLBORDGWNPD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1I"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisc07l200875idd28sc3p6r",
"routeId": "cmisc07l100845idd6ua6iaa2",
"moleculeId": "r4nxzpnf88bqfa6y198shlkc",
"parentId": "cmisc07l100855iddp4cwxf91",
"reactionStepId": "nekc8nlyvmgotqkp26exjn5g",
"isLeaf": false,
"molecule": {
"id": "r4nxzpnf88bqfa6y198shlkc",
"inchikey": "UGLQLLAYBADIEX-RXMQYKEDSA-N",
"smiles": "O=C(CCl)N1CC[C@@H](F)C1"
},
"reactionStep": {
"id": "nekc8nlyvmgotqkp26exjn5g",
"reactionHash": "e48010419507d0c1eb61218d875034f7274fdd736f5d80c19a6c7157d64d4194",
"template": null,
"metadata": "{\"ID\":\"US20160272647A1;0377;1937849\",\"rsmi\":\"Cl[C:2](=[O:1])[CH2:3][Cl:4].[NH:5]1[CH2:6][CH2:7][C@@H:8]([F:9])[CH2:10]1>CCN(CC)CC.ClCCl.O>[O:1]=[C:2]([CH2:3][Cl:4])[N:5]1[CH2:6][CH2:7][C@@H:8]([F:9])[CH2:10]1\"}"
},
"children": [
{
"id": "cmisc07l2008a5iddylxttqy0",
"routeId": "cmisc07l100845idd6ua6iaa2",
"moleculeId": "hwj0ea8mc9e8s3l0z5yvr66e",
"parentId": "cmisc07l200875idd28sc3p6r",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "hwj0ea8mc9e8s3l0z5yvr66e",
"inchikey": "CDDGNGVFPQRJJM-SCSAIBSYSA-N",
"smiles": "F[C@@H]1CCNC1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc07l2008b5idd1w6vmqtt",
"routeId": "cmisc07l100845idd6ua6iaa2",
"moleculeId": "rzmx4bifqkza4crkn9fknokl",
"parentId": "cmisc07l200875idd28sc3p6r",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "rzmx4bifqkza4crkn9fknokl",
"inchikey": "VGCXGMAHQTYDJK-UHFFFAOYSA-N",
"smiles": "O=C(Cl)CCl"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}