Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(=O)Nc1cccc(N2CCN(CCc3nn(C)c(=O)n3CC3CCCCC3)CC2)c1
InChiKey
FJRAORURQAFYNK-UHFFFAOYSA-N
Route Signature
a51c967c1ab696f566ba6e5d63b276b0b9c870b28b9841926b5660234511e79d
Synthesis route with 7 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0awg03tj7qddm7sgi9f9",
"signature": "a51c967c1ab696f566ba6e5d63b276b0b9c870b28b9841926b5660234511e79d",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0awg03ti7qddbjmdocob",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00131",
"moleculeId": "nf239i2pmuwt89d3vrxc869n",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "nf239i2pmuwt89d3vrxc869n",
"inchikey": "FJRAORURQAFYNK-UHFFFAOYSA-N",
"smiles": "CC(=O)Nc1cccc(N2CCN(CCc3nn(C)c(=O)n3CC3CCCCC3)CC2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0awg03tk7qddsgna6k68",
"routeId": "cmisc0awg03tj7qddm7sgi9f9",
"moleculeId": "nf239i2pmuwt89d3vrxc869n",
"parentId": null,
"reactionStepId": "qbppedwopbupkl387xz840bz",
"isLeaf": false,
"molecule": {
"id": "nf239i2pmuwt89d3vrxc869n",
"inchikey": "FJRAORURQAFYNK-UHFFFAOYSA-N",
"smiles": "CC(=O)Nc1cccc(N2CCN(CCc3nn(C)c(=O)n3CC3CCCCC3)CC2)c1"
},
"reactionStep": {
"id": "qbppedwopbupkl387xz840bz",
"reactionHash": "73994446c0ad29253ec86767c32caf3fa93e57221fa7607d16dda7d7c6a61045",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisc0awg03tl7qddxe2y3rb8",
"routeId": "cmisc0awg03tj7qddm7sgi9f9",
"moleculeId": "m90p2lk96ygqofdrus740mq1",
"parentId": "cmisc0awg03tk7qddsgna6k68",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "m90p2lk96ygqofdrus740mq1",
"inchikey": "WFDIJRYMOXRFFG-UHFFFAOYSA-N",
"smiles": "CC(=O)OC(C)=O"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0awg03tm7qddfybzgfh2",
"routeId": "cmisc0awg03tj7qddm7sgi9f9",
"moleculeId": "n6af3693ynsn9zbqys86q9yu",
"parentId": "cmisc0awg03tk7qddsgna6k68",
"reactionStepId": "xlvzdn49atq43ojptcgscsdw",
"isLeaf": false,
"molecule": {
"id": "n6af3693ynsn9zbqys86q9yu",
"inchikey": "LOXKJHDNJRBOOS-UHFFFAOYSA-N",
"smiles": "Cn1nc(CCN2CCN(c3cccc(N)c3)CC2)n(CC2CCCCC2)c1=O"
},
"reactionStep": {
"id": "xlvzdn49atq43ojptcgscsdw",
"reactionHash": "ec194ba29f85fa389531dee210f1e5398480cd118bec875ed8758bbb86da49c9",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisc0awg03tn7qddz1rcl9os",
"routeId": "cmisc0awg03tj7qddm7sgi9f9",
"moleculeId": "ak3zfo83repejpn4zpr142iq",
"parentId": "cmisc0awg03tm7qddfybzgfh2",
"reactionStepId": "hrbfue9xgwalpp5t1c9poywb",
"isLeaf": false,
"molecule": {
"id": "ak3zfo83repejpn4zpr142iq",
"inchikey": "OWXOFHPQLMLVIE-UHFFFAOYSA-N",
"smiles": "Cn1nc(CCN2CCN(c3cccc([N+](=O)[O-])c3)CC2)n(CC2CCCCC2)c1=O"
},
"reactionStep": {
"id": "hrbfue9xgwalpp5t1c9poywb",
"reactionHash": "4d6868837bd9c544049bda317e7d555849d1ff4b95c6168b388460800e98feba",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisc0awh03to7qdd2mtqgqk1",
"routeId": "cmisc0awg03tj7qddm7sgi9f9",
"moleculeId": "qfctl7qc4jcrfmkz2e4estin",
"parentId": "cmisc0awg03tn7qddz1rcl9os",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "qfctl7qc4jcrfmkz2e4estin",
"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0awh03tp7qddxb6054le",
"routeId": "cmisc0awg03tj7qddm7sgi9f9",
"moleculeId": "kpq67j89nm97cyw3hfahquxm",
"parentId": "cmisc0awg03tn7qddz1rcl9os",
"reactionStepId": "e128wla2qx6od707j38211ed",
"isLeaf": false,
"molecule": {
"id": "kpq67j89nm97cyw3hfahquxm",
"inchikey": "MYMSARGMVCVHIC-UHFFFAOYSA-N",
"smiles": "O=c1[nH]nc(CCN2CCN(c3cccc([N+](=O)[O-])c3)CC2)n1CC1CCCCC1"
},
"reactionStep": {
"id": "e128wla2qx6od707j38211ed",
"reactionHash": "9f912711a87d6c9f3f1baa8129d08a62caca6cc9833f2e1f28e9e2d1eb948548",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisc0awh03tq7qddilgyqbz4",
"routeId": "cmisc0awg03tj7qddm7sgi9f9",
"moleculeId": "a4wnaixlbdsft0691rnpyfb1",
"parentId": "cmisc0awh03tp7qddxb6054le",
"reactionStepId": "ena29y1sues1ywn45y79hs9w",
"isLeaf": false,
"molecule": {
"id": "a4wnaixlbdsft0691rnpyfb1",
"inchikey": "QVYHBOQVXGUELX-UHFFFAOYSA-N",
"smiles": "O=C(CCN1CCN(c2cccc([N+](=O)[O-])c2)CC1)NNC(=O)NCC1CCCCC1"
},
"reactionStep": {
"id": "ena29y1sues1ywn45y79hs9w",
"reactionHash": "69a7a2be7840234e5c123a41e6e845e68d34918119af0ce4da1a59c560ed1694",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisc0awh03tr7qddwq4xqftu",
"routeId": "cmisc0awg03tj7qddm7sgi9f9",
"moleculeId": "ku8bdmmfpvdyfwaiipwqmdmf",
"parentId": "cmisc0awh03tq7qddilgyqbz4",
"reactionStepId": "gsjhbwytcdrf9snuz35yjrdb",
"isLeaf": false,
"molecule": {
"id": "ku8bdmmfpvdyfwaiipwqmdmf",
"inchikey": "WIVWDZOBBFHYSR-UHFFFAOYSA-N",
"smiles": "NNC(=O)CCN1CCN(c2cccc([N+](=O)[O-])c2)CC1"
},
"reactionStep": {
"id": "gsjhbwytcdrf9snuz35yjrdb",
"reactionHash": "1de79b249bf1281707021c4d38283c81ca4612cce0a6e8972680c971d12c46cb",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisc0awh03tt7qddaxi0ktqp",
"routeId": "cmisc0awg03tj7qddm7sgi9f9",
"moleculeId": "y41fpdn0phusrblswwcha0lw",
"parentId": "cmisc0awh03tr7qddwq4xqftu",
"reactionStepId": "m55vlyewr32dqj0l6srmu0f1",
"isLeaf": false,
"molecule": {
"id": "y41fpdn0phusrblswwcha0lw",
"inchikey": "DEWGJLFXBUPLEJ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCN1CCN(c2cccc([N+](=O)[O-])c2)CC1"
},
"reactionStep": {
"id": "m55vlyewr32dqj0l6srmu0f1",
"reactionHash": "0914a153d3f94ca6b17b988e950796e50ed8476c39e101a9cf79e1166c85f362",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisc0awh03tv7qdd7v0xtgir",
"routeId": "cmisc0awg03tj7qddm7sgi9f9",
"moleculeId": "yjm3808why6zjj1oxmi6mflv",
"parentId": "cmisc0awh03tt7qddaxi0ktqp",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "yjm3808why6zjj1oxmi6mflv",
"inchikey": "FQTIYMRSUOADDK-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCBr"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0awh03tw7qddle893ef1",
"routeId": "cmisc0awg03tj7qddm7sgi9f9",
"moleculeId": "yhdn823exhwknizauwxidmcd",
"parentId": "cmisc0awh03tt7qddaxi0ktqp",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "yhdn823exhwknizauwxidmcd",
"inchikey": "LHHZRIYUOZPKSG-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cccc(N2CCNCC2)c1"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisc0awh03tu7qddku4llk33",
"routeId": "cmisc0awg03tj7qddm7sgi9f9",
"moleculeId": "l80gvzmyjlvitqhtjl91wsm1",
"parentId": "cmisc0awh03tr7qddwq4xqftu",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "l80gvzmyjlvitqhtjl91wsm1",
"inchikey": "OAKJQQAXSVQMHS-UHFFFAOYSA-N",
"smiles": "NN"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisc0awh03ts7qddobs5utq5",
"routeId": "cmisc0awg03tj7qddm7sgi9f9",
"moleculeId": "baoxuo13mv4tvweno2e14ank",
"parentId": "cmisc0awh03tq7qddilgyqbz4",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "baoxuo13mv4tvweno2e14ank",
"inchikey": "DUDXQIXWPJMPRQ-UHFFFAOYSA-N",
"smiles": "O=C=NCC1CCCCC1"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
]
}
}