Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C[C@H](C(=O)NCCF)N(C)C(=O)c1ccc2c(c1)c1c(n2C)CCC(C2CCOCC2)C1
InChiKey
JHPJVQBUBAAIOD-PYUWXLGESA-N
Route Signature
a15d9b2b894bedf58d6efe06f68362992b15d6ad7dea7d9722432a3291626e58
Synthesis route with 7 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_30764b125c8b71ef72327e91",
"signature": "a15d9b2b894bedf58d6efe06f68362992b15d6ad7dea7d9722432a3291626e58",
"contentHash": "ec848ca8389783b86fa927b2d272a7d332531ccc9f69d4ba795e3a1ec1bec40f",
"length": 7,
"isConvergent": false
},
"target": {
"id": "sa_7278ce6b83e7d6ec0a0b9ea6",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-176/190",
"moleculeId": "sa_19f68a6ad750cc4a5e16479a",
"smiles": "C[C@H](C(=O)NCCF)N(C)C(=O)c1ccc2c(c1)c1c(n2C)CCC(C2CCOCC2)C1",
"routeLength": 7,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_19f68a6ad750cc4a5e16479a",
"inchikey": "JHPJVQBUBAAIOD-PYUWXLGESA-N",
"smiles": "C[C@H](C(=O)NCCF)N(C)C(=O)c1ccc2c(c1)c1c(n2C)CCC(C2CCOCC2)C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "20248",
"routeId": "sa_30764b125c8b71ef72327e91",
"moleculeId": "sa_19f68a6ad750cc4a5e16479a",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_19f68a6ad750cc4a5e16479a",
"inchikey": "JHPJVQBUBAAIOD-PYUWXLGESA-N",
"smiles": "C[C@H](C(=O)NCCF)N(C)C(=O)c1ccc2c(c1)c1c(n2C)CCC(C2CCOCC2)C1"
},
"smiles": "C[C@H](C(=O)NCCF)N(C)C(=O)c1ccc2c(c1)c1c(n2C)CCC(C2CCOCC2)C1",
"reactionStepId": "sa_03d11eb464ce289236554267",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_03d11eb464ce289236554267",
"reactionHash": "08b74c879002f4942a1fe1004e2c1bebdfc0190f02d283462536ab18cdb08815"
},
"children": [
{
"id": "20249",
"routeId": "sa_30764b125c8b71ef72327e91",
"moleculeId": "sa_ea5e732c5b41b30e3377d291",
"parentId": "20248",
"isLeaf": true,
"molecule": {
"id": "sa_ea5e732c5b41b30e3377d291",
"inchikey": "FURHRJBOFNDYTG-UHFFFAOYSA-N",
"smiles": "NCCF"
},
"smiles": "NCCF",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "20250",
"routeId": "sa_30764b125c8b71ef72327e91",
"moleculeId": "sa_c9c615b4c6de8f7e1fdd6300",
"parentId": "20248",
"isLeaf": false,
"molecule": {
"id": "sa_c9c615b4c6de8f7e1fdd6300",
"inchikey": "GJZQXHCKTIUYNO-IURRXHLWSA-N",
"smiles": "C[C@H](C(=O)O)N(C)C(=O)c1ccc2c(c1)c1c(n2C)CCC(C2CCOCC2)C1"
},
"smiles": "C[C@H](C(=O)O)N(C)C(=O)c1ccc2c(c1)c1c(n2C)CCC(C2CCOCC2)C1",
"reactionStepId": "sa_661a3a1d1bdcae55fa37edc6",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_661a3a1d1bdcae55fa37edc6",
"reactionHash": "a6ed892bf5be036f74c3e72f487cf66043e22bc05f93612c9353ed411ef66437"
},
"children": [
{
"id": "20251",
"routeId": "sa_30764b125c8b71ef72327e91",
"moleculeId": "sa_1f5dafc7fccf5070cee06f03",
"parentId": "20250",
"isLeaf": true,
"molecule": {
"id": "sa_1f5dafc7fccf5070cee06f03",
"inchikey": "GDFAOVXKHJXLEI-GSVOUGTGSA-N",
"smiles": "CN[C@H](C)C(=O)O"
},
"smiles": "CN[C@H](C)C(=O)O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "20252",
"routeId": "sa_30764b125c8b71ef72327e91",
"moleculeId": "sa_1b2a39804b79371ac943be65",
"parentId": "20250",
"isLeaf": false,
"molecule": {
"id": "sa_1b2a39804b79371ac943be65",
"inchikey": "SMBLHONPTHWDCN-UHFFFAOYSA-N",
"smiles": "Cn1c2c(c3cc(C(=O)O)ccc31)CC(C1CCOCC1)CC2"
},
"smiles": "Cn1c2c(c3cc(C(=O)O)ccc31)CC(C1CCOCC1)CC2",
"reactionStepId": "sa_8d615c691ce09f32615df21c",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_8d615c691ce09f32615df21c",
"reactionHash": "cc99144a9896a7b7f2f11f324d21fc32d8a215c9df1b2be0020e49d35e383acf"
},
"children": [
{
"id": "20253",
"routeId": "sa_30764b125c8b71ef72327e91",
"moleculeId": "sa_f5ce790ed6252bfb8280070d",
"parentId": "20252",
"isLeaf": false,
"molecule": {
"id": "sa_f5ce790ed6252bfb8280070d",
"inchikey": "NRVPZIKONGGLJU-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc2c(c1)c1c(n2C)CCC(C2CCOCC2)C1"
},
"smiles": "COC(=O)c1ccc2c(c1)c1c(n2C)CCC(C2CCOCC2)C1",
"reactionStepId": "sa_dd24d6c4739ed6963c3b63b9",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_dd24d6c4739ed6963c3b63b9",
"reactionHash": "6f9d5b5b64976ea579f8385fb306b7e173cb4617355410c6cd5037d85d627f49"
},
"children": [
{
"id": "20254",
"routeId": "sa_30764b125c8b71ef72327e91",
"moleculeId": "sa_82fdccf7d1cc329c9db73f21",
"parentId": "20253",
"isLeaf": true,
"molecule": {
"id": "sa_82fdccf7d1cc329c9db73f21",
"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
"smiles": "CI",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "20255",
"routeId": "sa_30764b125c8b71ef72327e91",
"moleculeId": "sa_dbee9572300d31c3943dfe63",
"parentId": "20253",
"isLeaf": false,
"molecule": {
"id": "sa_dbee9572300d31c3943dfe63",
"inchikey": "QWUDYFPLLCLTTJ-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccc2[nH]c3c(c2c1)CC(C1CCOCC1)CC3"
},
"smiles": "O=C(O)c1ccc2[nH]c3c(c2c1)CC(C1CCOCC1)CC3",
"reactionStepId": "sa_a5ce031504341f0a70cf2efb",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_a5ce031504341f0a70cf2efb",
"reactionHash": "98110c70e73f66817aeea194e941565d708323879ee0c17626de12b70fd116fd"
},
"children": [
{
"id": "20256",
"routeId": "sa_30764b125c8b71ef72327e91",
"moleculeId": "sa_e7a1cb8066af73542de4c0af",
"parentId": "20255",
"isLeaf": true,
"molecule": {
"id": "sa_e7a1cb8066af73542de4c0af",
"inchikey": "PCNFLKVWBDNNOW-UHFFFAOYSA-N",
"smiles": "NNc1ccc(C(=O)O)cc1"
},
"smiles": "NNc1ccc(C(=O)O)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "20257",
"routeId": "sa_30764b125c8b71ef72327e91",
"moleculeId": "sa_dd28db93e9c2edee33358e35",
"parentId": "20255",
"isLeaf": false,
"molecule": {
"id": "sa_dd28db93e9c2edee33358e35",
"inchikey": "RVMOPOWIEXBDSP-UHFFFAOYSA-N",
"smiles": "O=C1CCC(C2CCOCC2)CC1"
},
"smiles": "O=C1CCC(C2CCOCC2)CC1",
"reactionStepId": "sa_1fb313696b29328f94dbdc6e",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_1fb313696b29328f94dbdc6e",
"reactionHash": "d7f890b8ad76b7d78accd42b3285f266b90449871867906b1270674ac6695f26"
},
"children": [
{
"id": "20258",
"routeId": "sa_30764b125c8b71ef72327e91",
"moleculeId": "sa_9a3fa2f58641790effba9035",
"parentId": "20257",
"isLeaf": false,
"molecule": {
"id": "sa_9a3fa2f58641790effba9035",
"inchikey": "OAQCFOWYXNXHQT-UHFFFAOYSA-N",
"smiles": "OC1CCC(C2CCOCC2)CC1"
},
"smiles": "OC1CCC(C2CCOCC2)CC1",
"reactionStepId": "sa_2d377492e428b343bebbb344",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_2d377492e428b343bebbb344",
"reactionHash": "892e769652057a1ed001d48d546ab51826d205452bd839e928efc7dbf9a10447"
},
"children": [
{
"id": "20259",
"routeId": "sa_30764b125c8b71ef72327e91",
"moleculeId": "sa_7b53c7ee32ddb95f5d0ff8bc",
"parentId": "20258",
"isLeaf": true,
"molecule": {
"id": "sa_7b53c7ee32ddb95f5d0ff8bc",
"inchikey": "SLRFYRHSAFXXPI-UHFFFAOYSA-N",
"smiles": "Oc1ccc(C2CCOCC2)cc1"
},
"smiles": "Oc1ccc(C2CCOCC2)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
},
{
"id": "20260",
"routeId": "sa_30764b125c8b71ef72327e91",
"moleculeId": "sa_e0b5e93d36242e79e81ef68c",
"parentId": "20253",
"isLeaf": true,
"molecule": {
"id": "sa_e0b5e93d36242e79e81ef68c",
"inchikey": "ZMXDDKWLCZADIW-UHFFFAOYSA-N",
"smiles": "CN(C)C=O"
},
"smiles": "CN(C)C=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
}