Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
c1ccc(-c2cc(-n3ccc4ccccc43)c3ccccc3n2)cc1
InChiKey
LVCUOHPLVOJVPA-UHFFFAOYSA-N
Route Content Hash
b6e29c829aec728db96dc89f47136bbce57e34174cc33d5f44010caebd2ca469
Route Signature
2cdc9558729b09b4033b814511f3928314af606c268e8673bc5612a70a84402a
Synthesis route with 3 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a7b016g7qddttjedzj4",
"signature": "2cdc9558729b09b4033b814511f3928314af606c268e8673bc5612a70a84402a",
"contentHash": "b6e29c829aec728db96dc89f47136bbce57e34174cc33d5f44010caebd2ca469",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a7b016f7qdd150jgl9m",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-06815",
"moleculeId": "q0xjugbwlygdaizhwwz5h7qk",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "q0xjugbwlygdaizhwwz5h7qk",
"inchikey": "LVCUOHPLVOJVPA-UHFFFAOYSA-N",
"smiles": "c1ccc(-c2cc(-n3ccc4ccccc43)c3ccccc3n2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a7c016h7qddagzcfw4q",
"routeId": "cmisc0a7b016g7qddttjedzj4",
"moleculeId": "q0xjugbwlygdaizhwwz5h7qk",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060128702A1;0529;358357\",\"rsmi\":\"Cl[c:13]1[c:12]2[c:7]([n:6][c:5](-[c:4]3[cH:3][cH:2][cH:1][cH:25][cH:24]3)[cH:23]1)[cH:8][cH:9][cH:10][cH:11]2.[nH:14]1[cH:15][cH:16][c:17]2[cH:18][cH:19][cH:20][cH:21][c:22]12>CN(C)C=O.[HH].[Na+]>[cH:1]1[cH:2][cH:3][c:4](-[c:5]2[n:6][c:7]3[cH:8][cH:9][cH:10][cH:11][c:12]3[c:13](-[n:14]3[cH:15][cH:16][c:17]4[cH:18][cH:19][cH:20][cH:21][c:22]34)[cH:23]2)[cH:24][cH:25]1\"}",
"molecule": {
"id": "q0xjugbwlygdaizhwwz5h7qk",
"inchikey": "LVCUOHPLVOJVPA-UHFFFAOYSA-N",
"smiles": "c1ccc(-c2cc(-n3ccc4ccccc43)c3ccccc3n2)cc1"
},
"children": [
{
"id": "cmisc0a7c016i7qddms9eor0f",
"routeId": "cmisc0a7b016g7qddttjedzj4",
"moleculeId": "d2j5j167dta9b5ffngcqlzqm",
"parentId": "cmisc0a7c016h7qddagzcfw4q",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060128702A1;0547;358361\",\"rsmi\":\"F[c:8]1[cH:7][cH:6][c:5](-[c:4]2[cH:3][c:2]([Cl:1])[c:17]3[c:12]([n:11]2)[cH:13][cH:14][cH:15][cH:16]3)[cH:10][cH:9]1>CN(C)C=O.FC(F)(F)c1cc[nH]n1.O=C(O)O.[K+].[K+]>[Cl:1][c:2]1[cH:3][c:4](-[c:5]2[cH:6][cH:7][cH:8][cH:9][cH:10]2)[n:11][c:12]2[cH:13][cH:14][cH:15][cH:16][c:17]12\"}",
"molecule": {
"id": "d2j5j167dta9b5ffngcqlzqm",
"inchikey": "GLVDSTVYOFXBKT-UHFFFAOYSA-N",
"smiles": "Clc1cc(-c2ccccc2)nc2ccccc12"
},
"children": [
{
"id": "cmisc0a7c016k7qdd0z0noyse",
"routeId": "cmisc0a7b016g7qddttjedzj4",
"moleculeId": "o5aozckfyuyq98q3xqfm4cnj",
"parentId": "cmisc0a7c016i7qddms9eor0f",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060128702A1;0518;358356\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:15].O=[c:14]1[c:13]2[c:8]([nH:7][c:6](-[c:5]3[cH:4][cH:3][c:2]([F:1])[cH:18][cH:17]3)[cH:16]1)[cH:9][cH:10][cH:11][cH:12]2>>[F:1][c:2]1[cH:3][cH:4][c:5](-[c:6]2[n:7][c:8]3[cH:9][cH:10][cH:11][cH:12][c:13]3[c:14]([Cl:15])[cH:16]2)[cH:17][cH:18]1\"}",
"molecule": {
"id": "o5aozckfyuyq98q3xqfm4cnj",
"inchikey": "GZXWYWQSLNOWGQ-UHFFFAOYSA-N",
"smiles": "Fc1ccc(-c2cc(Cl)c3ccccc3n2)cc1"
},
"children": [
{
"id": "cmisc0a7d016l7qdd5tqrrggd",
"routeId": "cmisc0a7b016g7qddttjedzj4",
"moleculeId": "q8nnro3bc3o13al7hln0cdqd",
"parentId": "cmisc0a7c016k7qdd0z0noyse",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q8nnro3bc3o13al7hln0cdqd",
"inchikey": "XHXFXVLFKHQFAL-UHFFFAOYSA-N",
"smiles": "O=P(Cl)(Cl)Cl"
},
"children": []
},
{
"id": "cmisc0a7d016m7qddkmga8l3p",
"routeId": "cmisc0a7b016g7qddttjedzj4",
"moleculeId": "xnrartmb951zrhh0cm9w1mu7",
"parentId": "cmisc0a7c016k7qdd0z0noyse",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xnrartmb951zrhh0cm9w1mu7",
"inchikey": "DDWQZZRJKTVNGX-UHFFFAOYSA-N",
"smiles": "O=c1cc(-c2ccc(F)cc2)[nH]c2ccccc12"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0a7c016j7qddnx1vkmze",
"routeId": "cmisc0a7b016g7qddttjedzj4",
"moleculeId": "a9owqnp1okf72n9ib617f9qt",
"parentId": "cmisc0a7c016h7qddagzcfw4q",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "a9owqnp1okf72n9ib617f9qt",
"inchikey": "SIKJAQJRHWYJAI-UHFFFAOYSA-N",
"smiles": "c1ccc2[nH]ccc2c1"
},
"children": []
}
]
}
}