Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=S(=O)(c1cc(C(F)(F)F)ccc1Br)C1CCOC(c2ccc(Cl)cc2)C1
InChiKey
QYXDBFAZBVZWHB-UHFFFAOYSA-N
Route Signature
cd7454165454fedc2a67f79911d5a6620f0e5a63c36b16ec93e4d9d0b7e8ce3f
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt8801otxvdd5fgz93en",
"signature": "cd7454165454fedc2a67f79911d5a6620f0e5a63c36b16ec93e4d9d0b7e8ce3f",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisbzt8801osxvdd16c7rfq9",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-145/190",
"moleculeId": "aju6gf3nu76fk3on254k07af",
"routeLength": 4,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "aju6gf3nu76fk3on254k07af",
"inchikey": "QYXDBFAZBVZWHB-UHFFFAOYSA-N",
"smiles": "O=S(=O)(c1cc(C(F)(F)F)ccc1Br)C1CCOC(c2ccc(Cl)cc2)C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzt8801ouxvdd75wa3h8p",
"routeId": "cmisbzt8801otxvdd5fgz93en",
"moleculeId": "aju6gf3nu76fk3on254k07af",
"parentId": null,
"reactionStepId": "gky0n7qme7j9293sa5di4yud",
"isLeaf": false,
"molecule": {
"id": "aju6gf3nu76fk3on254k07af",
"inchikey": "QYXDBFAZBVZWHB-UHFFFAOYSA-N",
"smiles": "O=S(=O)(c1cc(C(F)(F)F)ccc1Br)C1CCOC(c2ccc(Cl)cc2)C1"
},
"reactionStep": {
"id": "gky0n7qme7j9293sa5di4yud",
"reactionHash": "31e486f81683b9c8a9b5f9ac0cb33035fb2967c3250217b2061303a9b9fe2f02",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt8801ovxvddxpiiari4",
"routeId": "cmisbzt8801otxvdd5fgz93en",
"moleculeId": "m6c914ohitvt3ewmfylpulss",
"parentId": "cmisbzt8801ouxvdd75wa3h8p",
"reactionStepId": "oghz2oiw8zmviatqvutq3vi0",
"isLeaf": false,
"molecule": {
"id": "m6c914ohitvt3ewmfylpulss",
"inchikey": "ZSOJXMPHZONUCE-UHFFFAOYSA-N",
"smiles": "FC(F)(F)c1ccc(Br)c(SC2CCOC(c3ccc(Cl)cc3)C2)c1"
},
"reactionStep": {
"id": "oghz2oiw8zmviatqvutq3vi0",
"reactionHash": "19de7e5e5f18e9e8a2e105799242e3fb6910827886ea5f59936480f11ce525ca",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt8901oyxvddn68hbwas",
"routeId": "cmisbzt8801otxvdd5fgz93en",
"moleculeId": "maf4q3p0wadc3trb2kdvkyic",
"parentId": "cmisbzt8801ovxvddxpiiari4",
"reactionStepId": "j5uol9x1py08grw3p8evpkhk",
"isLeaf": false,
"molecule": {
"id": "maf4q3p0wadc3trb2kdvkyic",
"inchikey": "JQCUGOGTRJTGNS-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)OC1CCOC(c2ccc(Cl)cc2)C1"
},
"reactionStep": {
"id": "j5uol9x1py08grw3p8evpkhk",
"reactionHash": "3c204b4e2fd6974b980f93db73d4062babe9bb88da179123a8b2efea1410eff7",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt8901p0xvddbfv554t3",
"routeId": "cmisbzt8801otxvdd5fgz93en",
"moleculeId": "c4pcpmqw6bjh3g6q0hshj5f3",
"parentId": "cmisbzt8901oyxvddn68hbwas",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "c4pcpmqw6bjh3g6q0hshj5f3",
"inchikey": "QARBMVPHQWIHKH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cl"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt8901p1xvdd0u15xk6x",
"routeId": "cmisbzt8801otxvdd5fgz93en",
"moleculeId": "ozd3an6rkxm89af18r67hstj",
"parentId": "cmisbzt8901oyxvddn68hbwas",
"reactionStepId": "j8t5d3udjq037nyqbrcgv8ji",
"isLeaf": false,
"molecule": {
"id": "ozd3an6rkxm89af18r67hstj",
"inchikey": "SMDAPVBKEBEABV-UHFFFAOYSA-N",
"smiles": "OC1CCOC(c2ccc(Cl)cc2)C1"
},
"reactionStep": {
"id": "j8t5d3udjq037nyqbrcgv8ji",
"reactionHash": "1fc1c255879282fc5c670d17834ae700d9a3addd9aaab673d3fabc73fb6f6f28",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt8901p2xvddejxclwr4",
"routeId": "cmisbzt8801otxvdd5fgz93en",
"moleculeId": "kaoows5lnttuegr9k6l3prvf",
"parentId": "cmisbzt8901p1xvdd0u15xk6x",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "kaoows5lnttuegr9k6l3prvf",
"inchikey": "ZSPTYLOMNJNZNG-UHFFFAOYSA-N",
"smiles": "C=CCCO"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt8901p3xvddvc4fuuet",
"routeId": "cmisbzt8801otxvdd5fgz93en",
"moleculeId": "zyy26fmhetpo5u3w4jqt4nwu",
"parentId": "cmisbzt8901p1xvdd0u15xk6x",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "zyy26fmhetpo5u3w4jqt4nwu",
"inchikey": "BVKZGUZCCUSVTD-UHFFFAOYSA-M",
"smiles": "O=C([O-])O"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt8901p4xvddt3o7tykf",
"routeId": "cmisbzt8801otxvdd5fgz93en",
"moleculeId": "cv3xivhr0k5akoebqfuhhthf",
"parentId": "cmisbzt8901p1xvdd0u15xk6x",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "cv3xivhr0k5akoebqfuhhthf",
"inchikey": "AVPYQKSLYISFPO-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc(Cl)cc1"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisbzt8901ozxvddhvqnthsw",
"routeId": "cmisbzt8801otxvdd5fgz93en",
"moleculeId": "zg48b15uxcziuexh8hai0m7r",
"parentId": "cmisbzt8801ovxvddxpiiari4",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "zg48b15uxcziuexh8hai0m7r",
"inchikey": "ZXVCDJUEVOLNEV-UHFFFAOYSA-N",
"smiles": "FC(F)(F)c1ccc(Br)c(S)c1"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzt8901owxvddxmjo4etb",
"routeId": "cmisbzt8801otxvdd5fgz93en",
"moleculeId": "ubw4bpf4qmrt0k7iiw7sv8pu",
"parentId": "cmisbzt8801ouxvdd75wa3h8p",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "ubw4bpf4qmrt0k7iiw7sv8pu",
"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-N",
"smiles": "O"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt8901oxxvdd11l2w0r9",
"routeId": "cmisbzt8801otxvdd5fgz93en",
"moleculeId": "c6dlgqpypzltcoyenr9wdsjw",
"parentId": "cmisbzt8801ouxvdd75wa3h8p",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "c6dlgqpypzltcoyenr9wdsjw",
"inchikey": "XOYUQZOQLOSQSZ-UHFFFAOYSA-N",
"smiles": "[O-][I+3]([O-])([O-])[O-]"
},
"reactionStep": null,
"children": []
}
]
}
}