Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC1=NC2(N=C1N)c1cc(-c3cncc(Cl)c3)ccc1CCC21CC1
InChiKey
BQEOVNOSRGLHCK-UHFFFAOYSA-N
Route Content Hash
2a1c25d1d0e51f1e72d5d68937ebcd8811665e3e6afdb603541daa358a060ece
Route Signature
ccdc643ea5bc67f9b9cd2b67bb09167ea9b0515e781826a54fed4d07ade6c0a1
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbztan020zxvddpo2veb5h",
"signature": "ccdc643ea5bc67f9b9cd2b67bb09167ea9b0515e781826a54fed4d07ade6c0a1",
"contentHash": "2a1c25d1d0e51f1e72d5d68937ebcd8811665e3e6afdb603541daa358a060ece",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisbztan020yxvddmpbegjxc",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-171/190",
"moleculeId": "gjlsgazc8y9q888vsut34yzh",
"routeLength": 6,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "gjlsgazc8y9q888vsut34yzh",
"inchikey": "BQEOVNOSRGLHCK-UHFFFAOYSA-N",
"smiles": "CC1=NC2(N=C1N)c1cc(-c3cncc(Cl)c3)ccc1CCC21CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbztan0210xvddnhmms10u",
"routeId": "cmisbztan020zxvddpo2veb5h",
"moleculeId": "gjlsgazc8y9q888vsut34yzh",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "gjlsgazc8y9q888vsut34yzh",
"inchikey": "BQEOVNOSRGLHCK-UHFFFAOYSA-N",
"smiles": "CC1=NC2(N=C1N)c1cc(-c3cncc(Cl)c3)ccc1CCC21CC1"
},
"children": [
{
"id": "cmisbztao0211xvddl4f6jtoj",
"routeId": "cmisbztan020zxvddpo2veb5h",
"moleculeId": "ga8l95gifhqowqiyjti223m4",
"parentId": "cmisbztan0210xvddnhmms10u",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "ga8l95gifhqowqiyjti223m4",
"inchikey": "HULILYYJZNMORD-UHFFFAOYSA-N",
"smiles": "CC1=NC2(N=C1N)c1cc(Br)ccc1CCC21CC1"
},
"children": [
{
"id": "cmisbztao0213xvddz95epcnm",
"routeId": "cmisbztan020zxvddpo2veb5h",
"moleculeId": "va1inuxenfim8zdus1ln7aqi",
"parentId": "cmisbztao0211xvddl4f6jtoj",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "va1inuxenfim8zdus1ln7aqi",
"inchikey": "DLTWMCRUNDJDRX-UHFFFAOYSA-N",
"smiles": "CC1=NC2(NC1=S)c1cc(Br)ccc1CCC21CC1"
},
"children": [
{
"id": "cmisbztao0215xvdd013it9jt",
"routeId": "cmisbztan020zxvddpo2veb5h",
"moleculeId": "xae8qfpsjfkvcdm68rlay4wo",
"parentId": "cmisbztao0213xvddz95epcnm",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xae8qfpsjfkvcdm68rlay4wo",
"inchikey": "CUDPUYMADCMXBY-UHFFFAOYSA-N",
"smiles": "CC(=O)C(N)=S"
},
"children": []
},
{
"id": "cmisbztao0216xvddtz0dau3d",
"routeId": "cmisbztan020zxvddpo2veb5h",
"moleculeId": "x7iw883hb6n7h00ywjfxjfgg",
"parentId": "cmisbztao0213xvddz95epcnm",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "x7iw883hb6n7h00ywjfxjfgg",
"inchikey": "AZYUUFGFXBLLIJ-UHFFFAOYSA-N",
"smiles": "N=C1c2cc(Br)ccc2CCC12CC2"
},
"children": [
{
"id": "cmisbztao0217xvddvwvdszz3",
"routeId": "cmisbztan020zxvddpo2veb5h",
"moleculeId": "cm51cw5ixolfb1ucbiiigfml",
"parentId": "cmisbztao0216xvddtz0dau3d",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "cm51cw5ixolfb1ucbiiigfml",
"inchikey": "CGSAOKSPYHKUMF-UHFFFAOYSA-N",
"smiles": "CC(C)(C)S(=O)N=C1c2cc(Br)ccc2CCC12CC2"
},
"children": [
{
"id": "cmisbztap0218xvddz73t853m",
"routeId": "cmisbztan020zxvddpo2veb5h",
"moleculeId": "bifw877w9wv87oszxuuygwhi",
"parentId": "cmisbztao0217xvddvwvdszz3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bifw877w9wv87oszxuuygwhi",
"inchikey": "CESUXLKAADQNTB-UHFFFAOYSA-N",
"smiles": "CC(C)(C)S(N)=O"
},
"children": []
},
{
"id": "cmisbztap0219xvddqv5kfk3b",
"routeId": "cmisbztan020zxvddpo2veb5h",
"moleculeId": "mkvoel5su1vgxmshkx16keo6",
"parentId": "cmisbztao0217xvddvwvdszz3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "mkvoel5su1vgxmshkx16keo6",
"inchikey": "KDOPYRKYIJAUHU-UHFFFAOYSA-N",
"smiles": "O=C1c2cc(Br)ccc2CCC12CC2"
},
"children": [
{
"id": "cmisbztap021axvddavf9bcnq",
"routeId": "cmisbztan020zxvddpo2veb5h",
"moleculeId": "uq619hl684ms8u5832k9dgoj",
"parentId": "cmisbztap0219xvddqv5kfk3b",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "uq619hl684ms8u5832k9dgoj",
"inchikey": "BGQZPMCUWZITCU-UHFFFAOYSA-N",
"smiles": "C[S+](C)CCCl"
},
"children": []
},
{
"id": "cmisbztap021bxvddmdtb8qox",
"routeId": "cmisbztan020zxvddpo2veb5h",
"moleculeId": "bl7hlsnn6ksuwt5nbqr5716m",
"parentId": "cmisbztap0219xvddqv5kfk3b",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bl7hlsnn6ksuwt5nbqr5716m",
"inchikey": "YGVDCGFUUUJCDF-UHFFFAOYSA-N",
"smiles": "O=C1CCCc2ccc(Br)cc21"
},
"children": []
}
]
}
]
}
]
}
]
},
{
"id": "cmisbztao0214xvddf7qq5plp",
"routeId": "cmisbztan020zxvddpo2veb5h",
"moleculeId": "f8e2zb4tye7yqtxjpdjfu06c",
"parentId": "cmisbztao0211xvddl4f6jtoj",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "f8e2zb4tye7yqtxjpdjfu06c",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"children": []
}
]
},
{
"id": "cmisbztao0212xvddeilktdkf",
"routeId": "cmisbztan020zxvddpo2veb5h",
"moleculeId": "cu0n8uexcftf5v3jj02ivebw",
"parentId": "cmisbztan0210xvddnhmms10u",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "cu0n8uexcftf5v3jj02ivebw",
"inchikey": "NJXYBTMCTZAUEE-UHFFFAOYSA-N",
"smiles": "OB(O)c1cncc(Cl)c1"
},
"children": []
}
]
}
}