Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COCC1=CS[C@@H]2C(NC(=O)Cc3cccs3)C(=O)N2C1C(=O)O
InChiKey
CJRNQYJSSADAMN-ORHYLEIMSA-N
Route Signature
3dcd7830e01bb50d1087cbe3b7a8ad11a97aea8eb2bf991ff22c97e80e2c116c
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt5301abxvddm7y3qesu",
"signature": "3dcd7830e01bb50d1087cbe3b7a8ad11a97aea8eb2bf991ff22c97e80e2c116c",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisbzt5301aaxvdd7m8s6fgm",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-109/190",
"moleculeId": "pua62v8k0cpqagf1e3bbu1jt",
"routeLength": 4,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "pua62v8k0cpqagf1e3bbu1jt",
"inchikey": "CJRNQYJSSADAMN-ORHYLEIMSA-N",
"smiles": "COCC1=CS[C@@H]2C(NC(=O)Cc3cccs3)C(=O)N2C1C(=O)O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzt5401acxvdd1iihkawo",
"routeId": "cmisbzt5301abxvddm7y3qesu",
"moleculeId": "pua62v8k0cpqagf1e3bbu1jt",
"parentId": null,
"reactionStepId": "vyyse7imbbps27l8nxsgg6fc",
"isLeaf": false,
"molecule": {
"id": "pua62v8k0cpqagf1e3bbu1jt",
"inchikey": "CJRNQYJSSADAMN-ORHYLEIMSA-N",
"smiles": "COCC1=CS[C@@H]2C(NC(=O)Cc3cccs3)C(=O)N2C1C(=O)O"
},
"reactionStep": {
"id": "vyyse7imbbps27l8nxsgg6fc",
"reactionHash": "d2f674d9a0c67112c433633a4c5bef49862e845f6a91b6736f23f1d1ab04571a",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt5401adxvddlqw0r382",
"routeId": "cmisbzt5301abxvddm7y3qesu",
"moleculeId": "b98ol63srk31s4wx2cz7fojy",
"parentId": "cmisbzt5401acxvdd1iihkawo",
"reactionStepId": "ht7hpvl506pce16ftujuw766",
"isLeaf": false,
"molecule": {
"id": "b98ol63srk31s4wx2cz7fojy",
"inchikey": "XLWIDGHQXDDJIL-GCZXYKMCSA-N",
"smiles": "O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)O)C(CBr)=CS[C@H]12"
},
"reactionStep": {
"id": "ht7hpvl506pce16ftujuw766",
"reactionHash": "6fef123771c94eff18d66a3b3db5efc6dcac403db248a1c35ef9275af1c45945",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt5401afxvddmk2mxp44",
"routeId": "cmisbzt5301abxvddm7y3qesu",
"moleculeId": "drktij7mo22reftheexe6y48",
"parentId": "cmisbzt5401adxvddlqw0r382",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "drktij7mo22reftheexe6y48",
"inchikey": "CPELXLSAUQHCOX-UHFFFAOYSA-N",
"smiles": "Br"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt5401agxvddrgt2vf2y",
"routeId": "cmisbzt5301abxvddm7y3qesu",
"moleculeId": "ontqb6c8ebyvrlhq1wp18ldy",
"parentId": "cmisbzt5401adxvddlqw0r382",
"reactionStepId": "efnchqi1rke33e3cz25mezrf",
"isLeaf": false,
"molecule": {
"id": "ontqb6c8ebyvrlhq1wp18ldy",
"inchikey": "XBJDMAQPABVBAB-SSDMNJCBSA-N",
"smiles": "CC(=O)OCC1=CS[C@@H]2C(NC(=O)Cc3cccs3)C(=O)N2C1C(=O)O"
},
"reactionStep": {
"id": "efnchqi1rke33e3cz25mezrf",
"reactionHash": "3d03d3ad8ef7a7ad6da4591e577552b044111f7af11d10c9d6c5eab862435c8c",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt5401ahxvddxpar0xhe",
"routeId": "cmisbzt5301abxvddm7y3qesu",
"moleculeId": "vljk8lm2pf137520y0amqrf4",
"parentId": "cmisbzt5401agxvddrgt2vf2y",
"reactionStepId": "p4effhay9w3u4fypxitwt02o",
"isLeaf": false,
"molecule": {
"id": "vljk8lm2pf137520y0amqrf4",
"inchikey": "XIURVHNZVLADCM-WPZCJLIBSA-N",
"smiles": "CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3cccs3)[C@H]2SC1"
},
"reactionStep": {
"id": "p4effhay9w3u4fypxitwt02o",
"reactionHash": "35bcda093f893c750d435c0556cb9abcc9d1f43e3b977895274a9d4876693b31",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt5401aixvddsbec3i0s",
"routeId": "cmisbzt5301abxvddm7y3qesu",
"moleculeId": "ynbe20ukrjxxvp55rjgxn2u4",
"parentId": "cmisbzt5401ahxvddxpar0xhe",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "ynbe20ukrjxxvp55rjgxn2u4",
"inchikey": "XIURVHNZVLADCM-IUODEOHRSA-M",
"smiles": "CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
},
{
"id": "cmisbzt5401aexvddtqa3b06g",
"routeId": "cmisbzt5301abxvddm7y3qesu",
"moleculeId": "zyy26fmhetpo5u3w4jqt4nwu",
"parentId": "cmisbzt5401acxvdd1iihkawo",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "zyy26fmhetpo5u3w4jqt4nwu",
"inchikey": "BVKZGUZCCUSVTD-UHFFFAOYSA-M",
"smiles": "O=C([O-])O"
},
"reactionStep": null,
"children": []
}
]
}
}