Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1nc(-c2ccccc2C)c(NC(=O)c2cnn3ccc(N)nc23)s1
InChiKey
ZGNIKBGFAOAKMH-UHFFFAOYSA-N
Route Content Hash
d82905d2c46565544eb5936811d55f1316faebace269440eca020fe74ea686fb
Route Signature
8952f9c8ed89ff53acc0c47309164a5952463056db0076221c5a256e17be4b68
Synthesis route with 7 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0ayd041t7qddrc5z3vf1",
"signature": "8952f9c8ed89ff53acc0c47309164a5952463056db0076221c5a256e17be4b68",
"contentHash": "d82905d2c46565544eb5936811d55f1316faebace269440eca020fe74ea686fb",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0ayd041s7qddnsdkfmos",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00151",
"moleculeId": "xd9343wy15k96xi5nr03j4kj",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "xd9343wy15k96xi5nr03j4kj",
"inchikey": "ZGNIKBGFAOAKMH-UHFFFAOYSA-N",
"smiles": "Cc1nc(-c2ccccc2C)c(NC(=O)c2cnn3ccc(N)nc23)s1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0aye041u7qddvdbul9x4",
"routeId": "cmisc0ayd041t7qddrc5z3vf1",
"moleculeId": "xd9343wy15k96xi5nr03j4kj",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160244456A1;0409;1925709\",\"rsmi\":\"Cl[c:19]1[n:18][c:17]2[c:16]([C:14]([NH:13][c:12]3[c:4](-[c:5]4[c:6]([CH3:7])[cH:8][cH:9][cH:10][cH:11]4)[n:3][c:2]([CH3:1])[s:26]3)=[O:15])[cH:25][n:24][n:23]2[cH:22][cH:21]1.[NH3:20]>CC(C)O>[CH3:1][c:2]1[n:3][c:4](-[c:5]2[c:6]([CH3:7])[cH:8][cH:9][cH:10][cH:11]2)[c:12]([NH:13][C:14](=[O:15])[c:16]2[c:17]3[n:18][c:19]([NH2:20])[cH:21][cH:22][n:23]3[n:24][cH:25]2)[s:26]1\"}",
"molecule": {
"id": "xd9343wy15k96xi5nr03j4kj",
"inchikey": "ZGNIKBGFAOAKMH-UHFFFAOYSA-N",
"smiles": "Cc1nc(-c2ccccc2C)c(NC(=O)c2cnn3ccc(N)nc23)s1"
},
"children": [
{
"id": "cmisc0aye041v7qddbrhwu1uk",
"routeId": "cmisc0ayd041t7qddrc5z3vf1",
"moleculeId": "xx2zr48p24a84tv9gmon7ar7",
"parentId": "cmisc0aye041u7qddvdbul9x4",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160244456A1;0408;1925708\",\"rsmi\":\"Cl[C:14](=[O:15])[c:16]1[c:17]2[n:18][c:19]([Cl:20])[cH:21][cH:22][n:23]2[n:24][cH:25]1.[CH3:1][c:2]1[n:3][c:4](-[c:5]2[c:6]([CH3:7])[cH:8][cH:9][cH:10][cH:11]2)[c:12]([NH2:13])[s:26]1>CCN(C(C)C)C(C)C.ClCCl>[CH3:1][c:2]1[n:3][c:4](-[c:5]2[c:6]([CH3:7])[cH:8][cH:9][cH:10][cH:11]2)[c:12]([NH:13][C:14](=[O:15])[c:16]2[c:17]3[n:18][c:19]([Cl:20])[cH:21][cH:22][n:23]3[n:24][cH:25]2)[s:26]1\"}",
"molecule": {
"id": "xx2zr48p24a84tv9gmon7ar7",
"inchikey": "PSLSEWCFTMZDFE-UHFFFAOYSA-N",
"smiles": "Cc1nc(-c2ccccc2C)c(NC(=O)c2cnn3ccc(Cl)nc23)s1"
},
"children": [
{
"id": "cmisc0ayf041x7qddspmoabc7",
"routeId": "cmisc0ayd041t7qddrc5z3vf1",
"moleculeId": "vqqhaomnzpo361bn5mkjdzre",
"parentId": "cmisc0aye041v7qddbrhwu1uk",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160244456A1;0407;1925707\",\"rsmi\":\"CC(C)(C)OC(=O)[NH:13][c:12]1[c:4](-[c:5]2[c:6]([CH3:7])[cH:8][cH:9][cH:10][cH:11]2)[n:3][c:2]([CH3:1])[s:14]1>ClCCl.O=C(O)C(F)(F)F>[CH3:1][c:2]1[n:3][c:4](-[c:5]2[c:6]([CH3:7])[cH:8][cH:9][cH:10][cH:11]2)[c:12]([NH2:13])[s:14]1\"}",
"molecule": {
"id": "vqqhaomnzpo361bn5mkjdzre",
"inchikey": "XOXXOTZJMXYSSB-UHFFFAOYSA-N",
"smiles": "Cc1nc(-c2ccccc2C)c(N)s1"
},
"children": [
{
"id": "cmisc0ayf041z7qddpgquu8xx",
"routeId": "cmisc0ayd041t7qddrc5z3vf1",
"moleculeId": "ych5qen32phvnazgw12b3997",
"parentId": "cmisc0ayf041x7qddspmoabc7",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160244456A1;0406;1925706\",\"rsmi\":\"O[C:14]([c:12]1[c:4](-[c:5]2[c:6]([CH3:7])[cH:8][cH:9][cH:10][cH:11]2)[n:3][c:2]([CH3:1])[s:21]1)=[O:15].[N-]=[N+]=[N:13]P(=O)(c1ccccc1)c1ccccc1.[OH:16][C:17]([CH3:18])([CH3:19])[CH3:20]>CCN(CC)CC.O>[CH3:1][c:2]1[n:3][c:4](-[c:5]2[c:6]([CH3:7])[cH:8][cH:9][cH:10][cH:11]2)[c:12]([NH:13][C:14](=[O:15])[O:16][C:17]([CH3:18])([CH3:19])[CH3:20])[s:21]1\"}",
"molecule": {
"id": "ych5qen32phvnazgw12b3997",
"inchikey": "NUPJJEXXKMNOGC-UHFFFAOYSA-N",
"smiles": "Cc1nc(-c2ccccc2C)c(NC(=O)OC(C)(C)C)s1"
},
"children": [
{
"id": "cmisc0ayf04207qdd9o76f12n",
"routeId": "cmisc0ayd041t7qddrc5z3vf1",
"moleculeId": "wfo3wxdzf1icttmx9k8so773",
"parentId": "cmisc0ayf041z7qddpgquu8xx",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wfo3wxdzf1icttmx9k8so773",
"inchikey": "DKGAVHZHDRPRBM-UHFFFAOYSA-N",
"smiles": "CC(C)(C)O"
},
"children": []
},
{
"id": "cmisc0ayf04217qdda1xh5n6s",
"routeId": "cmisc0ayd041t7qddrc5z3vf1",
"moleculeId": "j5smhrzhvjv7sv9hu3bhtgju",
"parentId": "cmisc0ayf041z7qddpgquu8xx",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160244456A1;0405;1925705\",\"rsmi\":\"CC[O:15][C:13]([c:12]1[c:4](-[c:5]2[c:6]([CH3:7])[cH:8][cH:9][cH:10][cH:11]2)[n:3][c:2]([CH3:1])[s:16]1)=[O:14]>CO.[K+].O>[CH3:1][c:2]1[n:3][c:4](-[c:5]2[c:6]([CH3:7])[cH:8][cH:9][cH:10][cH:11]2)[c:12]([C:13](=[O:14])[OH:15])[s:16]1\"}",
"molecule": {
"id": "j5smhrzhvjv7sv9hu3bhtgju",
"inchikey": "HXRVCLGEJFLPMR-UHFFFAOYSA-N",
"smiles": "Cc1nc(-c2ccccc2C)c(C(=O)O)s1"
},
"children": [
{
"id": "cmisc0ayf04237qdda929lu4t",
"routeId": "cmisc0ayd041t7qddrc5z3vf1",
"moleculeId": "e8e62046o1x31ouc3dea4vmm",
"parentId": "cmisc0ayf04217qdda1xh5n6s",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160244456A1;0404;1925704\",\"rsmi\":\"O=[C:7]([CH:6](Br)[C:4]([O:3][CH2:2][CH3:1])=[O:5])[c:8]1[c:9]([CH3:10])[cH:11][cH:12][cH:13][cH:14]1.[NH2:15][C:16]([CH3:17])=[S:18]>CCO>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7](-[c:8]2[c:9]([CH3:10])[cH:11][cH:12][cH:13][cH:14]2)[n:15][c:16]([CH3:17])[s:18]1\"}",
"molecule": {
"id": "e8e62046o1x31ouc3dea4vmm",
"inchikey": "XEYFXPOQEFQTDF-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1sc(C)nc1-c1ccccc1C"
},
"children": [
{
"id": "cmisc0ayf04247qddcpbpzexm",
"routeId": "cmisc0ayd041t7qddrc5z3vf1",
"moleculeId": "ggr7q4sxskowo2xfjhmlw57p",
"parentId": "cmisc0ayf04237qdda929lu4t",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ggr7q4sxskowo2xfjhmlw57p",
"inchikey": "YUKQRDCYNOVPGJ-UHFFFAOYSA-N",
"smiles": "CC(=N)S"
},
"children": []
},
{
"id": "cmisc0ayg04257qddvk1e7m1c",
"routeId": "cmisc0ayd041t7qddrc5z3vf1",
"moleculeId": "sbm07zr1u014ax53r280g37s",
"parentId": "cmisc0ayf04237qdda929lu4t",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160244456A1;0403;1925703\",\"rsmi\":\"Br[Br:7].[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][C:8](=[O:9])[c:10]1[c:11]([CH3:12])[cH:13][cH:14][cH:15][cH:16]1>C1COCCO1.COC(C)(C)C>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]([Br:7])[C:8](=[O:9])[c:10]1[c:11]([CH3:12])[cH:13][cH:14][cH:15][cH:16]1\"}",
"molecule": {
"id": "sbm07zr1u014ax53r280g37s",
"inchikey": "XMQXMAPSRCXLSI-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(Br)C(=O)c1ccccc1C"
},
"children": [
{
"id": "cmisc0ayg04267qdd6qt24sx7",
"routeId": "cmisc0ayd041t7qddrc5z3vf1",
"moleculeId": "q30x62ijpb42sfoxl7crkizy",
"parentId": "cmisc0ayg04257qddvk1e7m1c",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q30x62ijpb42sfoxl7crkizy",
"inchikey": "GDTBXPJZTBHREO-UHFFFAOYSA-N",
"smiles": "BrBr"
},
"children": []
},
{
"id": "cmisc0ayg04277qddn4s21y1g",
"routeId": "cmisc0ayd041t7qddrc5z3vf1",
"moleculeId": "eear6qtoyruhoglfji4n7er2",
"parentId": "cmisc0ayg04257qddvk1e7m1c",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "eear6qtoyruhoglfji4n7er2",
"inchikey": "UNULPFKXRJPSCO-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC(=O)c1ccccc1C"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisc0ayf04227qddb2pn8aoq",
"routeId": "cmisc0ayd041t7qddrc5z3vf1",
"moleculeId": "u4lidylo469izlivzsn079o7",
"parentId": "cmisc0ayf041z7qddpgquu8xx",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "u4lidylo469izlivzsn079o7",
"inchikey": "MKRTXPORKIRPDG-UHFFFAOYSA-N",
"smiles": "[N-]=[N+]=NP(=O)(c1ccccc1)c1ccccc1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0ayf041y7qdd77o2smy6",
"routeId": "cmisc0ayd041t7qddrc5z3vf1",
"moleculeId": "v0iaziicsqjlua6448cnaa86",
"parentId": "cmisc0aye041v7qddbrhwu1uk",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "v0iaziicsqjlua6448cnaa86",
"inchikey": "ZMMSLIZEFOZPOU-UHFFFAOYSA-N",
"smiles": "O=C(Cl)c1cnn2ccc(Cl)nc12"
},
"children": []
}
]
},
{
"id": "cmisc0aye041w7qddsnxsa0r2",
"routeId": "cmisc0ayd041t7qddrc5z3vf1",
"moleculeId": "f8e2zb4tye7yqtxjpdjfu06c",
"parentId": "cmisc0aye041u7qddvdbul9x4",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "f8e2zb4tye7yqtxjpdjfu06c",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"children": []
}
]
}
}