Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC1(C)OCC(C)(C=O)N(Cc2ccccc2)C1=O
InChiKey
FVCYKGAHIHDQBF-UHFFFAOYSA-N
Route Signature
7fc1f1d4153dbb96aba2d27df827e4ae279d6d5673f8b7a53484cff0e0086bb4
Synthesis route with 6 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt4t018uxvddsc8ykpzi",
"signature": "7fc1f1d4153dbb96aba2d27df827e4ae279d6d5673f8b7a53484cff0e0086bb4",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisbzt4s018txvddaezccbdv",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-105/190",
"moleculeId": "kloi7xf41p2rfheyqjl8sd86",
"routeLength": 6,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "kloi7xf41p2rfheyqjl8sd86",
"inchikey": "FVCYKGAHIHDQBF-UHFFFAOYSA-N",
"smiles": "CC1(C)OCC(C)(C=O)N(Cc2ccccc2)C1=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzt4t018vxvdd1rge50cj",
"routeId": "cmisbzt4t018uxvddsc8ykpzi",
"moleculeId": "kloi7xf41p2rfheyqjl8sd86",
"parentId": null,
"reactionStepId": "w4j0wv8mqvlo42ntlmo0ybd5",
"isLeaf": false,
"molecule": {
"id": "kloi7xf41p2rfheyqjl8sd86",
"inchikey": "FVCYKGAHIHDQBF-UHFFFAOYSA-N",
"smiles": "CC1(C)OCC(C)(C=O)N(Cc2ccccc2)C1=O"
},
"reactionStep": {
"id": "w4j0wv8mqvlo42ntlmo0ybd5",
"reactionHash": "a2e41e7334d7f1da9ef99692a6c40a021a574653df7d33fbd36d18057420695f",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt4t018wxvddi3pxxid9",
"routeId": "cmisbzt4t018uxvddsc8ykpzi",
"moleculeId": "i8fxnqw2zw5hn1zlnurslpw6",
"parentId": "cmisbzt4t018vxvdd1rge50cj",
"reactionStepId": "gwxwonov3lhaeizzbc5mwdr3",
"isLeaf": false,
"molecule": {
"id": "i8fxnqw2zw5hn1zlnurslpw6",
"inchikey": "VOJPIYVLPMOMDM-UHFFFAOYSA-N",
"smiles": "CC1(C)OCC(C)(CO)N(Cc2ccccc2)C1=O"
},
"reactionStep": {
"id": "gwxwonov3lhaeizzbc5mwdr3",
"reactionHash": "52884f00598385b5117bbf5a3f0b8612ec7de5afa7df3569cf5c9011e63fd83b",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt4t018xxvddmhp95yu1",
"routeId": "cmisbzt4t018uxvddsc8ykpzi",
"moleculeId": "gfgnewmzjpmvg5tx58qnyybz",
"parentId": "cmisbzt4t018wxvddi3pxxid9",
"reactionStepId": "amtrtm14m9dlxme1es8glxli",
"isLeaf": false,
"molecule": {
"id": "gfgnewmzjpmvg5tx58qnyybz",
"inchikey": "XVOYNMPCGUWWCH-UHFFFAOYSA-N",
"smiles": "CC1(C)OCC(C)(CO[Si](C)(C)C(C)(C)C)N(Cc2ccccc2)C1=O"
},
"reactionStep": {
"id": "amtrtm14m9dlxme1es8glxli",
"reactionHash": "c91f4bac70862416b7e28bdf7c7444bbc01122f5c3bcf99e77f9cb93c3f55168",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt4t018yxvdd5ofdzdkl",
"routeId": "cmisbzt4t018uxvddsc8ykpzi",
"moleculeId": "axydde6v5xvk7zfsl8jox1g8",
"parentId": "cmisbzt4t018xxvddmhp95yu1",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "axydde6v5xvk7zfsl8jox1g8",
"inchikey": "PBGGNZZGJIKBMJ-UHFFFAOYSA-N",
"smiles": "CC(C)[N-]C(C)C"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt4t018zxvddt8mv681v",
"routeId": "cmisbzt4t018uxvddsc8ykpzi",
"moleculeId": "hfbxyrb0eifcmolnmemuydma",
"parentId": "cmisbzt4t018xxvddmhp95yu1",
"reactionStepId": "bwyasxbhgux5767sfv6ktzae",
"isLeaf": false,
"molecule": {
"id": "hfbxyrb0eifcmolnmemuydma",
"inchikey": "JIKXVUZPGSFIIY-UHFFFAOYSA-N",
"smiles": "CC1OCC(C)(CO[Si](C)(C)C(C)(C)C)N(Cc2ccccc2)C1=O"
},
"reactionStep": {
"id": "bwyasxbhgux5767sfv6ktzae",
"reactionHash": "97ace75e03397717f5ca39bf7cc59572ab37899b35646fde3c17739755d4d90b",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt4t0190xvdd0hqi919n",
"routeId": "cmisbzt4t018uxvddsc8ykpzi",
"moleculeId": "h1vo910g8rsbwy8vzys4s9ee",
"parentId": "cmisbzt4t018zxvddt8mv681v",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "h1vo910g8rsbwy8vzys4s9ee",
"inchikey": "BCNZYOJHNLTNEZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Cl"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt4u0191xvddkpwic6rg",
"routeId": "cmisbzt4t018uxvddsc8ykpzi",
"moleculeId": "vsletrxziv3hocdwswhl3x18",
"parentId": "cmisbzt4t018zxvddt8mv681v",
"reactionStepId": "v50fj6hne6qae2nfrmu2y7vs",
"isLeaf": false,
"molecule": {
"id": "vsletrxziv3hocdwswhl3x18",
"inchikey": "WNOMUWNKAJGCKU-UHFFFAOYSA-N",
"smiles": "CC1OCC(C)(CO)N(Cc2ccccc2)C1=O"
},
"reactionStep": {
"id": "v50fj6hne6qae2nfrmu2y7vs",
"reactionHash": "44eb26133cadbbafafbfaff5c2a11ed206cc8788602cda9ba12b9090ca217b0a",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt4u0192xvdddccd49me",
"routeId": "cmisbzt4t018uxvddsc8ykpzi",
"moleculeId": "xjhp3pw361ql7wpb90rdv2tt",
"parentId": "cmisbzt4u0191xvddkpwic6rg",
"reactionStepId": "mgn70uz69dz66gsjfn7n38y9",
"isLeaf": false,
"molecule": {
"id": "xjhp3pw361ql7wpb90rdv2tt",
"inchikey": "PCSGPEJDTQHOOQ-UHFFFAOYSA-N",
"smiles": "CC(Cl)C(=O)N(Cc1ccccc1)C(C)(CO)CO"
},
"reactionStep": {
"id": "mgn70uz69dz66gsjfn7n38y9",
"reactionHash": "1b53ebf36ae833c9f3dbe70e3abef5137dee56811602ba9fc9ec6d75b3fef13c",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt4u0193xvddmpux34q4",
"routeId": "cmisbzt4t018uxvddsc8ykpzi",
"moleculeId": "hyed1o2b5x38duacn2m5v5ih",
"parentId": "cmisbzt4u0192xvdddccd49me",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "hyed1o2b5x38duacn2m5v5ih",
"inchikey": "KKZVNNFFJBMXGC-UHFFFAOYSA-N",
"smiles": "CC(CO)(CO)NCc1ccccc1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt4u0194xvdd5qc8dmgd",
"routeId": "cmisbzt4t018uxvddsc8ykpzi",
"moleculeId": "e0f7rqd61gcto0dxyhhmem3x",
"parentId": "cmisbzt4u0192xvdddccd49me",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "e0f7rqd61gcto0dxyhhmem3x",
"inchikey": "JEQDSBVHLKBEIZ-UHFFFAOYSA-N",
"smiles": "CC(Cl)C(=O)Cl"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
]
}
]
}
}