Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)N1CCN(c2nc3ccc(Br)c(F)c3c3ncnn23)CC1
InChiKey
WWIHSTQWDHEPIC-UHFFFAOYSA-N
Route Content Hash
fb47b09bc255d49cfe5ac87955607c09c3b07b1d40ea83417b66f07f39048dc5
Route Signature
258004bbd32e58faf04fd3738ff4676637d2073d87ea56ee44d033227bd31301
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": "cmisc0amj02qf7qdddzqq32b9",
"signature": "258004bbd32e58faf04fd3738ff4676637d2073d87ea56ee44d033227bd31301",
"contentHash": "fb47b09bc255d49cfe5ac87955607c09c3b07b1d40ea83417b66f07f39048dc5",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0amj02qe7qddr23c57pb",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00915",
"moleculeId": "z9ssdvzqzg42dlgj0df4sv3a",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "z9ssdvzqzg42dlgj0df4sv3a",
"inchikey": "WWIHSTQWDHEPIC-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCN(c2nc3ccc(Br)c(F)c3c3ncnn23)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0amk02qg7qdd9sa9xkcf",
"routeId": "cmisc0amj02qf7qdddzqq32b9",
"moleculeId": "z9ssdvzqzg42dlgj0df4sv3a",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110257137A1;1411;1116079\",\"rsmi\":\"Cl[c:12]1[n:13][c:14]2[c:15]([c:16]3[n:17][cH:18][n:19][n:20]13)[c:21]([F:22])[c:23]([Br:24])[cH:25][cH:26]2.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][NH:11][CH2:27][CH2:28]1>CCO>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][N:11]([c:12]2[n:13][c:14]3[c:15]([c:16]4[n:17][cH:18][n:19][n:20]24)[c:21]([F:22])[c:23]([Br:24])[cH:25][cH:26]3)[CH2:27][CH2:28]1\"}",
"molecule": {
"id": "z9ssdvzqzg42dlgj0df4sv3a",
"inchikey": "WWIHSTQWDHEPIC-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCN(c2nc3ccc(Br)c(F)c3c3ncnn23)CC1"
},
"children": [
{
"id": "cmisc0amk02qh7qddyuwn5quq",
"routeId": "cmisc0amj02qf7qdddzqq32b9",
"moleculeId": "ummxntg5koj1i0dbrx4ncnzo",
"parentId": "cmisc0amk02qg7qdd9sa9xkcf",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ummxntg5koj1i0dbrx4ncnzo",
"inchikey": "CWXPZXBSDSIRCS-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCNCC1"
},
"children": []
},
{
"id": "cmisc0amk02qi7qdddp0uzjfs",
"routeId": "cmisc0amj02qf7qdddzqq32b9",
"moleculeId": "o8u15uiy2xy0ms2kq7cd9cn2",
"parentId": "cmisc0amk02qg7qdd9sa9xkcf",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110257137A1;1409;1116078\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:15].O=[c:14]1[n:13]2[c:9]([c:8]3[c:2]([F:1])[c:3]([Br:4])[cH:5][cH:6][c:7]3[nH:16]1)[n:10][cH:11][n:12]2>CCN(C(C)C)C(C)C>[F:1][c:2]1[c:3]([Br:4])[cH:5][cH:6][c:7]2[c:8]1[c:9]1[n:10][cH:11][n:12][n:13]1[c:14]([Cl:15])[n:16]2\"}",
"molecule": {
"id": "o8u15uiy2xy0ms2kq7cd9cn2",
"inchikey": "FFRYOMLAKMIOBA-UHFFFAOYSA-N",
"smiles": "Fc1c(Br)ccc2nc(Cl)n3ncnc3c12"
},
"children": [
{
"id": "cmisc0amk02qj7qddila8kkhf",
"routeId": "cmisc0amj02qf7qdddzqq32b9",
"moleculeId": "q8nnro3bc3o13al7hln0cdqd",
"parentId": "cmisc0amk02qi7qdddp0uzjfs",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q8nnro3bc3o13al7hln0cdqd",
"inchikey": "XHXFXVLFKHQFAL-UHFFFAOYSA-N",
"smiles": "O=P(Cl)(Cl)Cl"
},
"children": []
},
{
"id": "cmisc0amk02qk7qddsox7rivs",
"routeId": "cmisc0amj02qf7qdddzqq32b9",
"moleculeId": "jr65yto75tczvq7dyous1iqp",
"parentId": "cmisc0amk02qi7qdddp0uzjfs",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110257137A1;1407;1116077\",\"rsmi\":\"CCO[C:2](=[O:1])[NH:3][c:4]1[c:5]([C:6]#[N:7])[c:11]([F:12])[c:13]([Br:14])[cH:15][cH:16]1.O=[CH:8][NH:9][NH2:10]>CN1CCCC1=O>[O:1]=[c:2]1[nH:3][c:4]2[c:5]([c:6]3[n:7][cH:8][n:9][n:10]13)[c:11]([F:12])[c:13]([Br:14])[cH:15][cH:16]2\"}",
"molecule": {
"id": "jr65yto75tczvq7dyous1iqp",
"inchikey": "GBTIWWQYIXTPLB-UHFFFAOYSA-N",
"smiles": "O=c1[nH]c2ccc(Br)c(F)c2c2ncnn12"
},
"children": [
{
"id": "cmisc0amk02ql7qddpejyuk0m",
"routeId": "cmisc0amj02qf7qdddzqq32b9",
"moleculeId": "l6oy40isduer836nsr3c142z",
"parentId": "cmisc0amk02qk7qddsox7rivs",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110257137A1;1405;1116076\",\"rsmi\":\"Cl[C:4]([O:3][CH2:2][CH3:1])=[O:5].[NH2:6][c:7]1[c:8]([C:9]#[N:10])[c:11]([F:12])[c:13]([Br:14])[cH:15][cH:16]1>O=C(O)O.[Na+].[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[NH:6][c:7]1[c:8]([C:9]#[N:10])[c:11]([F:12])[c:13]([Br:14])[cH:15][cH:16]1\"}",
"molecule": {
"id": "l6oy40isduer836nsr3c142z",
"inchikey": "ROLUDJIFCMIOPR-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Nc1ccc(Br)c(F)c1C#N"
},
"children": [
{
"id": "cmisc0amk02qn7qdda2qi2cox",
"routeId": "cmisc0amj02qf7qdddzqq32b9",
"moleculeId": "z510cjm7wc5k5m5dv1mtnyb6",
"parentId": "cmisc0amk02ql7qddpejyuk0m",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "z510cjm7wc5k5m5dv1mtnyb6",
"inchikey": "RIFGWPKJUGCATF-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Cl"
},
"children": []
},
{
"id": "cmisc0aml02qo7qddonlegfff",
"routeId": "cmisc0amj02qf7qdddzqq32b9",
"moleculeId": "w8dd4639t4hr4s0oq5f5hpze",
"parentId": "cmisc0amk02ql7qddpejyuk0m",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110257137A1;1403;1116075\",\"rsmi\":\"O=C1CCC(=O)N1[Br:7].[N:1]#[C:2][c:3]1[c:4]([F:5])[cH:6][cH:8][cH:9][c:10]1[NH2:11]>CN(C)C=O>[N:1]#[C:2][c:3]1[c:4]([F:5])[c:6]([Br:7])[cH:8][cH:9][c:10]1[NH2:11]\"}",
"molecule": {
"id": "w8dd4639t4hr4s0oq5f5hpze",
"inchikey": "GGJQZVKWAKHTLK-UHFFFAOYSA-N",
"smiles": "N#Cc1c(N)ccc(Br)c1F"
},
"children": [
{
"id": "cmisc0aml02qp7qdd74s1nh6r",
"routeId": "cmisc0amj02qf7qdddzqq32b9",
"moleculeId": "e76e9tqfvbur73bjnai0akpm",
"parentId": "cmisc0aml02qo7qddonlegfff",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "e76e9tqfvbur73bjnai0akpm",
"inchikey": "IQUNZGOZUJITBJ-UHFFFAOYSA-N",
"smiles": "N#Cc1c(N)cccc1F"
},
"children": []
},
{
"id": "cmisc0aml02qq7qdd691okn4n",
"routeId": "cmisc0amj02qf7qdddzqq32b9",
"moleculeId": "lk19umm8fdaaxtl1jqdxm7dp",
"parentId": "cmisc0aml02qo7qddonlegfff",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lk19umm8fdaaxtl1jqdxm7dp",
"inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Br"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0amk02qm7qdd6c1x2s54",
"routeId": "cmisc0amj02qf7qdddzqq32b9",
"moleculeId": "tkfn3xn9scd5gmwndi284zaw",
"parentId": "cmisc0amk02qk7qddsox7rivs",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "tkfn3xn9scd5gmwndi284zaw",
"inchikey": "XZBIXDPGRMLSTC-UHFFFAOYSA-N",
"smiles": "NNC=O"
},
"children": []
}
]
}
]
}
]
}
}