Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(=O)CC(C)(C)N1
InChiKey
STINCPOTZGHIKN-AAEUAGOBSA-N
Route Signature
485f70cd99832f5d6a0f4de9cd89f2c6a901db02765f6e2a1995b9105a6297bd
Synthesis route with 4 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt3b012ixvdd56lal5h1",
"signature": "485f70cd99832f5d6a0f4de9cd89f2c6a901db02765f6e2a1995b9105a6297bd",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisbzt3b012hxvdd2wm8cofd",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-091/190",
"moleculeId": "kloijq1v1ro9446254loq25s",
"routeLength": 4,
"isConvergent": true,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "kloijq1v1ro9446254loq25s",
"inchikey": "STINCPOTZGHIKN-AAEUAGOBSA-N",
"smiles": "C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(=O)CC(C)(C)N1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzt3c012jxvddt2h07eig",
"routeId": "cmisbzt3b012ixvdd56lal5h1",
"moleculeId": "kloijq1v1ro9446254loq25s",
"parentId": null,
"reactionStepId": "iiltb9ko3ngpesb5p5amq044",
"isLeaf": false,
"molecule": {
"id": "kloijq1v1ro9446254loq25s",
"inchikey": "STINCPOTZGHIKN-AAEUAGOBSA-N",
"smiles": "C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(=O)CC(C)(C)N1"
},
"reactionStep": {
"id": "iiltb9ko3ngpesb5p5amq044",
"reactionHash": "17cf8cb976e4ff8f085e1d981ca95fe37a521e396fab07729538be11e6bb6b2b",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt3c012kxvddfwa8y0r5",
"routeId": "cmisbzt3b012ixvdd56lal5h1",
"moleculeId": "h1vo910g8rsbwy8vzys4s9ee",
"parentId": "cmisbzt3c012jxvddt2h07eig",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "h1vo910g8rsbwy8vzys4s9ee",
"inchikey": "BCNZYOJHNLTNEZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Cl"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt3c012lxvddx4rqsabn",
"routeId": "cmisbzt3b012ixvdd56lal5h1",
"moleculeId": "l7sj9bchizjez5j9kw2j8uo5",
"parentId": "cmisbzt3c012jxvddt2h07eig",
"reactionStepId": "js33t37swmbwf030a7hj6iqc",
"isLeaf": false,
"molecule": {
"id": "l7sj9bchizjez5j9kw2j8uo5",
"inchikey": "WRZFLJFDZWZRMY-XPUUQOCRSA-N",
"smiles": "C[C@H](O)[C@@H]1CC(=O)CC(C)(C)N1"
},
"reactionStep": {
"id": "js33t37swmbwf030a7hj6iqc",
"reactionHash": "5d1d5c463ed1cca6dc1c9f18dd2de95b20eb0bdd3ae8415bf2f1004a332562f0",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt3d012mxvddd14mvsnl",
"routeId": "cmisbzt3b012ixvdd56lal5h1",
"moleculeId": "oezuy26qmbcyncv8s8v07kqb",
"parentId": "cmisbzt3c012lxvddx4rqsabn",
"reactionStepId": "q43li09rv1ggm3z0r728vsj4",
"isLeaf": false,
"molecule": {
"id": "oezuy26qmbcyncv8s8v07kqb",
"inchikey": "LEUQTIHUFAPWJB-LRDDRELGSA-N",
"smiles": "COc1ccc(CN2[C@H]([C@H](C)O)CC(=O)CC2(C)C)cc1"
},
"reactionStep": {
"id": "q43li09rv1ggm3z0r728vsj4",
"reactionHash": "4b704838f1dcbf9527bdc6f1530ef34057b3229d7e4655c364624fbf5a417259",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt3d012nxvddu0u4furo",
"routeId": "cmisbzt3b012ixvdd56lal5h1",
"moleculeId": "rsi550f4daoqa7c0kj13gvkf",
"parentId": "cmisbzt3d012mxvddd14mvsnl",
"reactionStepId": "nshymi4byvo9p71b9i5plaxd",
"isLeaf": false,
"molecule": {
"id": "rsi550f4daoqa7c0kj13gvkf",
"inchikey": "KZPAGNULEWGMPI-UHFFFAOYSA-N",
"smiles": "C=C(C=C(C)C)O[Si](C)(C)C(C)(C)C"
},
"reactionStep": {
"id": "nshymi4byvo9p71b9i5plaxd",
"reactionHash": "820026aff547981d55f63bc7a47a7b5cef4b10a16684daa5809266d040f24fb0",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt3d012pxvddrzvhts14",
"routeId": "cmisbzt3b012ixvdd56lal5h1",
"moleculeId": "ka4pcrhz5k7v4tfnz38wgp4m",
"parentId": "cmisbzt3d012nxvddu0u4furo",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "ka4pcrhz5k7v4tfnz38wgp4m",
"inchikey": "SHOJXDKTYKFBRD-UHFFFAOYSA-N",
"smiles": "CC(=O)C=C(C)C"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt3d012qxvddtmmtr8dh",
"routeId": "cmisbzt3b012ixvdd56lal5h1",
"moleculeId": "jye7s3n5akdnwcwf7pi88iti",
"parentId": "cmisbzt3d012nxvddu0u4furo",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "jye7s3n5akdnwcwf7pi88iti",
"inchikey": "WLLIXJBWWFGEHT-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)OS(=O)(=O)C(F)(F)F"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzt3d012oxvdd0jxxqscy",
"routeId": "cmisbzt3b012ixvdd56lal5h1",
"moleculeId": "mucuytgzfy0vmcxtk696nnpn",
"parentId": "cmisbzt3d012mxvddd14mvsnl",
"reactionStepId": "vcjviuutlb2rg9p1gjdorpkq",
"isLeaf": false,
"molecule": {
"id": "mucuytgzfy0vmcxtk696nnpn",
"inchikey": "UNBDBUKMDNRAQH-QCUKBLKESA-N",
"smiles": "COc1ccc(C/N=C/[C@H](C)O[Si](C)(C)C(C)(C)C)cc1"
},
"reactionStep": {
"id": "vcjviuutlb2rg9p1gjdorpkq",
"reactionHash": "a0cc47a1437780303641d65da20e4121b357b9148ce8431f7b473c131a1a39f8",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt3d012rxvdd9e4ljh2f",
"routeId": "cmisbzt3b012ixvdd56lal5h1",
"moleculeId": "x8wn5vw4z1ok0nleaiux2hrt",
"parentId": "cmisbzt3d012oxvdd0jxxqscy",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "x8wn5vw4z1ok0nleaiux2hrt",
"inchikey": "IDPURXSQCKYKIJ-UHFFFAOYSA-N",
"smiles": "COc1ccc(CN)cc1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt3d012sxvdd2twt43lz",
"routeId": "cmisbzt3b012ixvdd56lal5h1",
"moleculeId": "r558qg2nsmiah0qr7ec4y2mi",
"parentId": "cmisbzt3d012oxvdd0jxxqscy",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "r558qg2nsmiah0qr7ec4y2mi",
"inchikey": "YMIIHJBTQLZXBV-QMMMGPOBSA-N",
"smiles": "C[C@@H](C=O)O[Si](C)(C)C(C)(C)C"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
}