Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cn1oc(=O)nc1/C(=N\OCc1cccc(N)n1)c1ccccc1
InChiKey
ITOKCSNVPHJCHQ-ZHZULCJRSA-N
Route Signature
c89857606b582d5854701c29404bf175b9eb6a7d571973420418f75795507a46
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt5r01daxvddubqed5io",
"signature": "c89857606b582d5854701c29404bf175b9eb6a7d571973420418f75795507a46",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisbzt5r01d9xvdd5x5o6oos",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-117/190",
"moleculeId": "qwfqalxpdtl9ogs9lns3artw",
"routeLength": 4,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "qwfqalxpdtl9ogs9lns3artw",
"inchikey": "ITOKCSNVPHJCHQ-ZHZULCJRSA-N",
"smiles": "Cn1oc(=O)nc1/C(=N\\OCc1cccc(N)n1)c1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzt5s01dbxvdd7mv3dv2o",
"routeId": "cmisbzt5r01daxvddubqed5io",
"moleculeId": "qwfqalxpdtl9ogs9lns3artw",
"parentId": null,
"reactionStepId": "wx94srjb30celul42fs9mbln",
"isLeaf": false,
"molecule": {
"id": "qwfqalxpdtl9ogs9lns3artw",
"inchikey": "ITOKCSNVPHJCHQ-ZHZULCJRSA-N",
"smiles": "Cn1oc(=O)nc1/C(=N\\OCc1cccc(N)n1)c1ccccc1"
},
"reactionStep": {
"id": "wx94srjb30celul42fs9mbln",
"reactionHash": "8b6d4ebd3c31e19cefc06934a098dc935ad66ded5e270b64d302dfd0d2dd8f3a",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt5s01dcxvddnzr1rrh6",
"routeId": "cmisbzt5r01daxvddubqed5io",
"moleculeId": "dhdb5b94v4kuapzbb2m1x4i4",
"parentId": "cmisbzt5s01dbxvdd7mv3dv2o",
"reactionStepId": "wy85u2oi3t19cujq8rygbvkg",
"isLeaf": false,
"molecule": {
"id": "dhdb5b94v4kuapzbb2m1x4i4",
"inchikey": "BBHQLXDBYDZTFB-UQQQWYQISA-N",
"smiles": "Cn1oc(=O)nc1/C(=N\\OCc1cccc(NC(=O)OC(C)(C)C)n1)c1ccccc1"
},
"reactionStep": {
"id": "wy85u2oi3t19cujq8rygbvkg",
"reactionHash": "1e1496c615bdcc873ee75d436903625c71ead5a6493baa7fb02de6ca7982f5c5",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt5s01ddxvddp6jyylzf",
"routeId": "cmisbzt5r01daxvddubqed5io",
"moleculeId": "qmnbdhapt8yzs1wkp9rcgjal",
"parentId": "cmisbzt5s01dcxvddnzr1rrh6",
"reactionStepId": "a85rcax14jvxz5eeqy45wc4q",
"isLeaf": false,
"molecule": {
"id": "qmnbdhapt8yzs1wkp9rcgjal",
"inchikey": "YQLDMYVLNFTENW-RCXZFDKKSA-N",
"smiles": "CN(O)C(=N)/C(=N\\OCc1cccc(NC(=O)OC(C)(C)C)n1)c1ccccc1"
},
"reactionStep": {
"id": "a85rcax14jvxz5eeqy45wc4q",
"reactionHash": "6b20f3c9828a6ed8666fc2cb02d70fe277fc873e7c2be341738b209b35fa7096",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt5s01dfxvddf33sakgk",
"routeId": "cmisbzt5r01daxvddubqed5io",
"moleculeId": "ubozg7wv17wwmevhy3dxgi1q",
"parentId": "cmisbzt5s01ddxvddp6jyylzf",
"reactionStepId": "jwfn5qry3qvasnmwsdj7cfqk",
"isLeaf": false,
"molecule": {
"id": "ubozg7wv17wwmevhy3dxgi1q",
"inchikey": "ICQHNYFFWXNAMO-XQNSMLJCSA-N",
"smiles": "CC(C)(C)OC(=O)Nc1cccc(CO/N=C(\\C#N)c2ccccc2)n1"
},
"reactionStep": {
"id": "jwfn5qry3qvasnmwsdj7cfqk",
"reactionHash": "7491022ad95e181a8fae1d37a4e27a3689c51c3870f4bf59c13553fb2a13811b",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt5t01djxvddyfjvnim4",
"routeId": "cmisbzt5r01daxvddubqed5io",
"moleculeId": "ldebfhjd8mo9aqo3vfx0dgif",
"parentId": "cmisbzt5s01dfxvddf33sakgk",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "ldebfhjd8mo9aqo3vfx0dgif",
"inchikey": "LXYVNUSGHHMEDG-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)Nc1cccc(CCl)n1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt5t01dkxvdd1rmntc1y",
"routeId": "cmisbzt5r01daxvddubqed5io",
"moleculeId": "u4c47dulg40to6yy5bupfjwa",
"parentId": "cmisbzt5s01dfxvddf33sakgk",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "u4c47dulg40to6yy5bupfjwa",
"inchikey": "MJCQFBKIFDVTTR-CSKARUKUSA-N",
"smiles": "N#C/C(=N\\O)c1ccccc1"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzt5t01dgxvdde0g05uc8",
"routeId": "cmisbzt5r01daxvddubqed5io",
"moleculeId": "guiq4uormtv4ipif7d8q3r7y",
"parentId": "cmisbzt5s01ddxvddp6jyylzf",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "guiq4uormtv4ipif7d8q3r7y",
"inchikey": "KFZMGEQAYNKOFK-UHFFFAOYSA-N",
"smiles": "CC(C)O"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt5t01dhxvddoqhcumw6",
"routeId": "cmisbzt5r01daxvddubqed5io",
"moleculeId": "byxq7wrky2mp0ai6vqnjlmla",
"parentId": "cmisbzt5s01ddxvddp6jyylzf",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "byxq7wrky2mp0ai6vqnjlmla",
"inchikey": "CPQCSJYYDADLCZ-UHFFFAOYSA-N",
"smiles": "CNO"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt5t01dixvddkil59y1w",
"routeId": "cmisbzt5r01daxvddubqed5io",
"moleculeId": "ys07po5grju8gue9vbw38kci",
"parentId": "cmisbzt5s01ddxvddp6jyylzf",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "ys07po5grju8gue9vbw38kci",
"inchikey": "BVKZGUZCCUSVTD-UHFFFAOYSA-L",
"smiles": "O=C([O-])[O-]"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzt5s01dexvddox2odhni",
"routeId": "cmisbzt5r01daxvddubqed5io",
"moleculeId": "yvng3agfpklq6vokgqad9bx1",
"parentId": "cmisbzt5s01dcxvddnzr1rrh6",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "yvng3agfpklq6vokgqad9bx1",
"inchikey": "PFKFTWBEEFSNDU-UHFFFAOYSA-N",
"smiles": "O=C(n1ccnc1)n1ccnc1"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}