Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)NC1(C2CCc3cc(Sc4cccc(OCc5ccccc5)c4)ccc3C2)COC(C)(C)OC1
InChiKey
DJQNAIUTQRTBHG-UHFFFAOYSA-N
Route Signature
aeb9c931f2dc355a3e51d73085e5263282daa2cfbc99a441acfbb7b574923d4d
Synthesis route with 7 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_d5998999dc2b003ceed081d1",
"signature": "aeb9c931f2dc355a3e51d73085e5263282daa2cfbc99a441acfbb7b574923d4d",
"contentHash": "60cd14bf2d9d07526b14b6765d6ca412e428f82551399950c334dbf2def8c83f",
"length": 7,
"isConvergent": false
},
"target": {
"id": "sa_d7fce16169f27e92cea438f7",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-020/190",
"moleculeId": "sa_0c8e56069c1cfab548ec39ae",
"smiles": "CC(C)(C)OC(=O)NC1(C2CCc3cc(Sc4cccc(OCc5ccccc5)c4)ccc3C2)COC(C)(C)OC1",
"routeLength": 7,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_0c8e56069c1cfab548ec39ae",
"inchikey": "DJQNAIUTQRTBHG-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NC1(C2CCc3cc(Sc4cccc(OCc5ccccc5)c4)ccc3C2)COC(C)(C)OC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "18277",
"routeId": "sa_d5998999dc2b003ceed081d1",
"moleculeId": "sa_0c8e56069c1cfab548ec39ae",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_0c8e56069c1cfab548ec39ae",
"inchikey": "DJQNAIUTQRTBHG-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NC1(C2CCc3cc(Sc4cccc(OCc5ccccc5)c4)ccc3C2)COC(C)(C)OC1"
},
"smiles": "CC(C)(C)OC(=O)NC1(C2CCc3cc(Sc4cccc(OCc5ccccc5)c4)ccc3C2)COC(C)(C)OC1",
"reactionStepId": "sa_54497f63ee26a467d71f8f68",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_54497f63ee26a467d71f8f68",
"reactionHash": "4bfa57320e034995017834a0d8748d2114df01bf7d0730e5b6fdf921df89af18"
},
"children": [
{
"id": "18278",
"routeId": "sa_d5998999dc2b003ceed081d1",
"moleculeId": "sa_8b764908f273eeb87e8b2941",
"parentId": "18277",
"isLeaf": false,
"molecule": {
"id": "sa_8b764908f273eeb87e8b2941",
"inchikey": "NYOVXAJESUOWJI-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NC1(C2CCc3cc(OS(=O)(=O)C(F)(F)F)ccc3C2)COC(C)(C)OC1"
},
"smiles": "CC(C)(C)OC(=O)NC1(C2CCc3cc(OS(=O)(=O)C(F)(F)F)ccc3C2)COC(C)(C)OC1",
"reactionStepId": "sa_70a5ce414bd9b78d4b5cd555",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_70a5ce414bd9b78d4b5cd555",
"reactionHash": "50edf8aa50e941ed90a3235317085e281841c6f620cf632b59f9a76a069b863c"
},
"children": [
{
"id": "18279",
"routeId": "sa_d5998999dc2b003ceed081d1",
"moleculeId": "sa_24bc5b50442cd9e5fcf68f54",
"parentId": "18278",
"isLeaf": true,
"molecule": {
"id": "sa_24bc5b50442cd9e5fcf68f54",
"inchikey": "DIOHEXPTUTVCNX-UHFFFAOYSA-N",
"smiles": "O=S(=O)(N(c1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F"
},
"smiles": "O=S(=O)(N(c1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18280",
"routeId": "sa_d5998999dc2b003ceed081d1",
"moleculeId": "sa_1cbb9e0ffaea0230731a21b7",
"parentId": "18278",
"isLeaf": false,
"molecule": {
"id": "sa_1cbb9e0ffaea0230731a21b7",
"inchikey": "UMHOKJLAIAZEMF-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NC1(C2CCc3cc(O)ccc3C2)COC(C)(C)OC1"
},
"smiles": "CC(C)(C)OC(=O)NC1(C2CCc3cc(O)ccc3C2)COC(C)(C)OC1",
"reactionStepId": "sa_91a920c35618405f3c271cc6",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_91a920c35618405f3c271cc6",
"reactionHash": "c0ca9bb422e7b94a3be3759a85e1b2663b7f056f521388b993bb578ce9955da2"
},
"children": [
{
"id": "18281",
"routeId": "sa_d5998999dc2b003ceed081d1",
"moleculeId": "sa_b491faec211a8a293465063d",
"parentId": "18280",
"isLeaf": true,
"molecule": {
"id": "sa_b491faec211a8a293465063d",
"inchikey": "HEWZVZIVELJPQZ-UHFFFAOYSA-N",
"smiles": "COC(C)(C)OC"
},
"smiles": "COC(C)(C)OC",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18282",
"routeId": "sa_d5998999dc2b003ceed081d1",
"moleculeId": "sa_8a6ab3517eae41c5024ebb35",
"parentId": "18280",
"isLeaf": false,
"molecule": {
"id": "sa_8a6ab3517eae41c5024ebb35",
"inchikey": "HIIAEBSYOGVQFC-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NC(CO)(CO)C1CCc2cc(O)ccc2C1"
},
"smiles": "CC(C)(C)OC(=O)NC(CO)(CO)C1CCc2cc(O)ccc2C1",
"reactionStepId": "sa_39d36aa71860b2319dd40297",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_39d36aa71860b2319dd40297",
"reactionHash": "71bd42742460f96c1086c89e33ace5937bccb8819218eb60fc8a538e6dcbe9ce"
},
"children": [
{
"id": "18283",
"routeId": "sa_d5998999dc2b003ceed081d1",
"moleculeId": "sa_b273d4d4546165bca2b249b5",
"parentId": "18282",
"isLeaf": true,
"molecule": {
"id": "sa_b273d4d4546165bca2b249b5",
"inchikey": "DYHSDKLCOJIUFX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C"
},
"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18284",
"routeId": "sa_d5998999dc2b003ceed081d1",
"moleculeId": "sa_11b49c16ce3d53f00612b6b2",
"parentId": "18282",
"isLeaf": false,
"molecule": {
"id": "sa_11b49c16ce3d53f00612b6b2",
"inchikey": "WVKUZTWBLWKFCL-UHFFFAOYSA-N",
"smiles": "NC(CO)(CO)C1CCc2cc(O)ccc2C1"
},
"smiles": "NC(CO)(CO)C1CCc2cc(O)ccc2C1",
"reactionStepId": "sa_d7763f4a931f6a9bf512f7da",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_d7763f4a931f6a9bf512f7da",
"reactionHash": "ac24a4e463af3dd8a8f0724165487dd8be6a2a2352423f8637ce59ca47fb80b9"
},
"children": [
{
"id": "18285",
"routeId": "sa_d5998999dc2b003ceed081d1",
"moleculeId": "sa_ec47d616c95a85b591c2eac3",
"parentId": "18284",
"isLeaf": false,
"molecule": {
"id": "sa_ec47d616c95a85b591c2eac3",
"inchikey": "GTNTYNCIXMMRFI-UHFFFAOYSA-N",
"smiles": "OCC(CO)(NCc1ccccc1)C1=Cc2ccc(OCc3ccccc3)cc2CC1"
},
"smiles": "OCC(CO)(NCc1ccccc1)C1=Cc2ccc(OCc3ccccc3)cc2CC1",
"reactionStepId": "sa_e9eed7e598c8933137e2f913",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_e9eed7e598c8933137e2f913",
"reactionHash": "d1e9ce1f3e86889592eeb33ec8e85ba5822fb3d7ebbffe6078795df7e378405d"
},
"children": [
{
"id": "18286",
"routeId": "sa_d5998999dc2b003ceed081d1",
"moleculeId": "sa_18a2627b894040a768bf0b26",
"parentId": "18285",
"isLeaf": false,
"molecule": {
"id": "sa_18a2627b894040a768bf0b26",
"inchikey": "MUADCSSPRCVHAE-UHFFFAOYSA-N",
"smiles": "OB(O)C1=Cc2ccc(OCc3ccccc3)cc2CC1"
},
"smiles": "OB(O)C1=Cc2ccc(OCc3ccccc3)cc2CC1",
"reactionStepId": "sa_2640bb90529dbffa5e4d7d6d",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_2640bb90529dbffa5e4d7d6d",
"reactionHash": "ef3378b97cbbf16c17c1d1dc2af38dddebabc3f4d283d64c3915c193c3328ba6"
},
"children": [
{
"id": "18287",
"routeId": "sa_d5998999dc2b003ceed081d1",
"moleculeId": "sa_0c3a1c72e8778c8e8b205e29",
"parentId": "18286",
"isLeaf": true,
"molecule": {
"id": "sa_0c3a1c72e8778c8e8b205e29",
"inchikey": "NHDIQVFFNDKAQU-UHFFFAOYSA-N",
"smiles": "CC(C)OB(OC(C)C)OC(C)C"
},
"smiles": "CC(C)OB(OC(C)C)OC(C)C",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18288",
"routeId": "sa_d5998999dc2b003ceed081d1",
"moleculeId": "sa_a72f1cf596fdff1192670b8e",
"parentId": "18286",
"isLeaf": true,
"molecule": {
"id": "sa_a72f1cf596fdff1192670b8e",
"inchikey": "YOQXQWKWEAXKTR-UHFFFAOYSA-N",
"smiles": "BrC1=Cc2ccc(OCc3ccccc3)cc2CC1"
},
"smiles": "BrC1=Cc2ccc(OCc3ccccc3)cc2CC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "18289",
"routeId": "sa_d5998999dc2b003ceed081d1",
"moleculeId": "sa_90efa01fd372a6d8bf593a57",
"parentId": "18285",
"isLeaf": true,
"molecule": {
"id": "sa_90efa01fd372a6d8bf593a57",
"inchikey": "RXKJFZQQPQGTFL-UHFFFAOYSA-N",
"smiles": "O=C(CO)CO"
},
"smiles": "O=C(CO)CO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18290",
"routeId": "sa_d5998999dc2b003ceed081d1",
"moleculeId": "sa_6b16c9b5e9c18df10e07c892",
"parentId": "18285",
"isLeaf": true,
"molecule": {
"id": "sa_6b16c9b5e9c18df10e07c892",
"inchikey": "WGQKYBSKWIADBV-UHFFFAOYSA-N",
"smiles": "NCc1ccccc1"
},
"smiles": "NCc1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
]
},
{
"id": "18291",
"routeId": "sa_d5998999dc2b003ceed081d1",
"moleculeId": "sa_37861f264959dda74dfd7ae0",
"parentId": "18277",
"isLeaf": true,
"molecule": {
"id": "sa_37861f264959dda74dfd7ae0",
"inchikey": "ZXDKMWKLTPCOOG-UHFFFAOYSA-N",
"smiles": "Sc1cccc(OCc2ccccc2)c1"
},
"smiles": "Sc1cccc(OCc2ccccc2)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}