Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cc(N2CCc3ncccc3C2)nc(N2CCCC2)c1NC(=O)Cc1cc(F)cc(F)c1
InChiKey
DGSWZMAIHOYLSZ-UHFFFAOYSA-N
Route Signature
57d50decd147468b837264f8868b900bed40e781aa4f97520ad3808615a38f3c
Synthesis route with 3 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0fzh01l5boddgm0b35eo",
"signature": "1fbf880312bfa409cbd8d5f430fdaed7fce85d6b5d050ee70857e87fd72eae58",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc0fzf01kpbodd8skj3ouo",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-00823",
"moleculeId": "zkva4v3vkt0o2q1z8k1zqlb8",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "zkva4v3vkt0o2q1z8k1zqlb8",
"inchikey": "DGSWZMAIHOYLSZ-UHFFFAOYSA-N",
"smiles": "Cc1cc(N2CCc3ncccc3C2)nc(N2CCCC2)c1NC(=O)Cc1cc(F)cc(F)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 4
},
"rootNode": {
"id": "cmisc0fzi01l6boddtg20d327",
"routeId": "cmisc0fzh01l5boddgm0b35eo",
"moleculeId": "zkva4v3vkt0o2q1z8k1zqlb8",
"parentId": null,
"reactionStepId": "trhvo6vs1wclgrfkrq0t8vks",
"isLeaf": false,
"molecule": {
"id": "zkva4v3vkt0o2q1z8k1zqlb8",
"inchikey": "DGSWZMAIHOYLSZ-UHFFFAOYSA-N",
"smiles": "Cc1cc(N2CCc3ncccc3C2)nc(N2CCCC2)c1NC(=O)Cc1cc(F)cc(F)c1"
},
"reactionStep": {
"id": "trhvo6vs1wclgrfkrq0t8vks",
"reactionHash": "e3a7dfec406ff06c71ae97126d4562099f0ca4ce9c1fa59f1716056c58e628ac",
"template": null,
"metadata": "{\"ID\":\"US20120115900A1;0199;1212064\",\"rsmi\":\"Cl[C:5](=[O:6])[CH2:7][c:8]1[cH:9][c:10]([F:11])[cH:12][c:13]([F:14])[cH:15]1.O=[N+:4]([O-])[c:3]1[c:2]([CH3:1])[cH:34][c:23]([N:24]2[CH2:25][CH2:26][c:27]3[c:28]([cH:29][cH:30][cH:31][n:32]3)[CH2:33]2)[n:22][c:16]1[N:17]1[CH2:18][CH2:19][CH2:20][CH2:21]1>C1CCOC1.NN.O.[Ni]>[CH3:1][c:2]1[c:3]([NH:4][C:5](=[O:6])[CH2:7][c:8]2[cH:9][c:10]([F:11])[cH:12][c:13]([F:14])[cH:15]2)[c:16]([N:17]2[CH2:18][CH2:19][CH2:20][CH2:21]2)[n:22][c:23]([N:24]2[CH2:25][CH2:26][c:27]3[c:28]([cH:29][cH:30][cH:31][n:32]3)[CH2:33]2)[cH:34]1\"}"
},
"children": [
{
"id": "cmisc0fzi01l7boddfstcucff",
"routeId": "cmisc0fzh01l5boddgm0b35eo",
"moleculeId": "p7fow32lewhn3ywfm9s7f1iw",
"parentId": "cmisc0fzi01l6boddtg20d327",
"reactionStepId": "lespcexqqwqe4kti0k41fge5",
"isLeaf": false,
"molecule": {
"id": "p7fow32lewhn3ywfm9s7f1iw",
"inchikey": "BXGRRPFIJUHRSM-UHFFFAOYSA-N",
"smiles": "Cc1cc(N2CCc3ncccc3C2)nc(N2CCCC2)c1[N+](=O)[O-]"
},
"reactionStep": {
"id": "lespcexqqwqe4kti0k41fge5",
"reactionHash": "09c0749d481f8609a880951e889e7e70c1dd4b977a85e46a59c2b1adc488a7fb",
"template": null,
"metadata": "{\"ID\":\"US20120115900A1;0191;1212060\",\"rsmi\":\"Cl[c:4]1[cH:3][c:2]([CH3:1])[c:22]([N+:23](=[O:24])[O-:25])[c:16]([N:17]2[CH2:18][CH2:19][CH2:20][CH2:21]2)[n:15]1.[NH:5]1[CH2:6][CH2:7][c:8]2[c:9]([cH:10][cH:11][cH:12][n:13]2)[CH2:14]1>CS(C)=O.O>[CH3:1][c:2]1[cH:3][c:4]([N:5]2[CH2:6][CH2:7][c:8]3[c:9]([cH:10][cH:11][cH:12][n:13]3)[CH2:14]2)[n:15][c:16]([N:17]2[CH2:18][CH2:19][CH2:20][CH2:21]2)[c:22]1[N+:23](=[O:24])[O-:25]\"}"
},
"children": [
{
"id": "cmisc0fzi01l9boddj5azs0a5",
"routeId": "cmisc0fzh01l5boddgm0b35eo",
"moleculeId": "egs8oec798n6pb8h6ukbzwkn",
"parentId": "cmisc0fzi01l7boddfstcucff",
"reactionStepId": "c9chfp0oe8onf2vlvzs3qk4a",
"isLeaf": false,
"molecule": {
"id": "egs8oec798n6pb8h6ukbzwkn",
"inchikey": "MROHSPXAAHOXFO-UHFFFAOYSA-N",
"smiles": "Cc1cc(Cl)nc(N2CCCC2)c1[N+](=O)[O-]"
},
"reactionStep": {
"id": "c9chfp0oe8onf2vlvzs3qk4a",
"reactionHash": "70e728401e32efca17b2792110389d6dc6f4c6853a12d57d200760817a4b8c56",
"template": null,
"metadata": "{\"ID\":\"US20120115900A1;0185;1212057\",\"rsmi\":\"Cl[c:7]1[c:3]([N+:4](=[O:5])[O-:6])[c:2]([CH3:1])[cH:16][c:14]([Cl:15])[n:13]1.[NH:8]1[CH2:9][CH2:10][CH2:11][CH2:12]1>CC#N.O>[CH3:1][c:2]1[c:3]([N+:4](=[O:5])[O-:6])[c:7]([N:8]2[CH2:9][CH2:10][CH2:11][CH2:12]2)[n:13][c:14]([Cl:15])[cH:16]1\"}"
},
"children": [
{
"id": "cmisc0fzj01ldboddj5o3zjbb",
"routeId": "cmisc0fzh01l5boddgm0b35eo",
"moleculeId": "ax82wb56sk449x2y8z5kwwgp",
"parentId": "cmisc0fzi01l9boddj5azs0a5",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "ax82wb56sk449x2y8z5kwwgp",
"inchikey": "RWRDLPDLKQPQOW-UHFFFAOYSA-N",
"smiles": "C1CCNC1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0fzj01lebodd3c2z3k28",
"routeId": "cmisc0fzh01l5boddgm0b35eo",
"moleculeId": "mnozsxs092tsgiqsn4av5hdz",
"parentId": "cmisc0fzi01l9boddj5azs0a5",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "mnozsxs092tsgiqsn4av5hdz",
"inchikey": "CMJNIYUZFQWYCK-UHFFFAOYSA-N",
"smiles": "Cc1cc(Cl)nc(Cl)c1[N+](=O)[O-]"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisc0fzi01labodds52ir9oo",
"routeId": "cmisc0fzh01l5boddgm0b35eo",
"moleculeId": "thep5x0fz8fesargha9r1wfn",
"parentId": "cmisc0fzi01l7boddfstcucff",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "thep5x0fz8fesargha9r1wfn",
"inchikey": "FPEAARFNXIWCTP-UHFFFAOYSA-N",
"smiles": "c1cnc2c(c1)CNCC2"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisc0fzi01l8boddkg2wp70a",
"routeId": "cmisc0fzh01l5boddgm0b35eo",
"moleculeId": "l5p4509m4y8uneqly21mzdxa",
"parentId": "cmisc0fzi01l6boddtg20d327",
"reactionStepId": "k78w743h83pl6oxtwuwlmms2",
"isLeaf": false,
"molecule": {
"id": "l5p4509m4y8uneqly21mzdxa",
"inchikey": "WMVPARKLYWQLNN-UHFFFAOYSA-N",
"smiles": "O=C(Cl)Cc1cc(F)cc(F)c1"
},
"reactionStep": {
"id": "k78w743h83pl6oxtwuwlmms2",
"reactionHash": "b12273303376dc5115d7fafe2943685d73806e8b1315727b0915ba0234a5b46c",
"template": null,
"metadata": "{\"ID\":\"US20120115900A1;0197;1212063\",\"rsmi\":\"O=C(Cl)C(=O)[Cl:3].O[C:2](=[O:1])[CH2:4][c:5]1[cH:6][c:7]([F:8])[cH:9][c:10]([F:11])[cH:12]1>CN(C)C=O.ClCCl>[O:1]=[C:2]([Cl:3])[CH2:4][c:5]1[cH:6][c:7]([F:8])[cH:9][c:10]([F:11])[cH:12]1\"}"
},
"children": [
{
"id": "cmisc0fzi01lbbodd7e7ttd6k",
"routeId": "cmisc0fzh01l5boddgm0b35eo",
"moleculeId": "fw0t29y7yy7syjrkr0i131fb",
"parentId": "cmisc0fzi01l8boddkg2wp70a",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "fw0t29y7yy7syjrkr0i131fb",
"inchikey": "CTSLXHKWHWQRSH-UHFFFAOYSA-N",
"smiles": "O=C(Cl)C(=O)Cl"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0fzj01lcbodd1fx6zcke",
"routeId": "cmisc0fzh01l5boddgm0b35eo",
"moleculeId": "kc8esbrmhasx7jcmym9z59dz",
"parentId": "cmisc0fzi01l8boddkg2wp70a",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "kc8esbrmhasx7jcmym9z59dz",
"inchikey": "IGGNSAVLXJKCNH-UHFFFAOYSA-N",
"smiles": "O=C(O)Cc1cc(F)cc(F)c1"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}